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

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

data_gal2cor
_database_code_depnum_ccdc_archive 'CCDC 1923123'
loop_
_audit_author_name
_audit_author_address
'Klaus Wurst'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 Au I3 N6 O2'
_chemical_formula_weight         1220.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3982(3)
_cell_length_b                   9.2903(3)
_cell_length_c                   29.2782(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.218(2)
_cell_angle_gamma                90
_cell_volume                     4177.02(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    25404
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.2

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.780
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 9.4
_diffrn_reflns_number            12106
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3624
_reflns_number_gt                2517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       COLLECT
_computing_cell_refinement       ?
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+3.9191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3624
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.7500 0.7500 1.0000 0.03584(11) Uani 1 2 d S . P . .
I1 I 0.7500 0.7500 0.5000 0.04463(16) Uani 1 2 d S . P . .
I2 I 0.70532(3) 0.91695(5) 0.57892(2) 0.05948(15) Uani 1 1 d . . . . .
N1 N 0.7791(3) 0.8897(4) 0.90794(14) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.6469(3) 0.9219(5) 0.92526(13) 0.0331(10) Uani 1 1 d . . . . .
N3 N 0.7736(3) 1.0216(5) 0.74792(14) 0.0388(12) Uani 1 1 d . . . . .
O1 O 0.8791(2) 1.1480(4) 0.71257(12) 0.0446(10) Uani 1 1 d . . . . .
C1 C 0.7236(3) 0.8610(5) 0.94078(18) 0.0343(14) Uani 1 1 d . . . . .
C2 C 0.7368(3) 0.9683(5) 0.87213(17) 0.0323(14) Uani 1 1 d . . . . .
C3 C 0.6537(3) 0.9870(5) 0.88266(16) 0.0312(13) Uani 1 1 d . . . . .
C4 C 0.8689(3) 0.8389(6) 0.90980(18) 0.0347(14) Uani 1 1 d . . . . .
H4A H 0.8889 0.8385 0.8788 0.042 Uiso 1 1 calc R U . . .
H4B H 0.8713 0.7398 0.9213 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9296(3) 0.9327(7) 0.94056(18) 0.0446(15) Uani 1 1 d . . . . .
H5A H 0.9223 1.0337 0.9314 0.054 Uiso 1 1 calc R U . . .
H5B H 0.9143 0.9238 0.9723 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0234(3) 0.8885(8) 0.9373(2) 0.063(2) Uani 1 1 d . . . . .
H6A H 1.0609 0.9495 0.9572 0.094 Uiso 1 1 calc R U . . .
H6B H 1.0308 0.7890 0.9468 0.094 Uiso 1 1 calc R U . . .
H6C H 1.0388 0.8987 0.9060 0.094 Uiso 1 1 calc R U . . .
C7 C 0.5703(3) 0.9236(7) 0.95250(18) 0.0469(15) Uani 1 1 d . . . . .
H7A H 0.5289 0.9963 0.9401 0.056 Uiso 1 1 calc R U . . .
H7B H 0.5884 0.9502 0.9842 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5266(4) 0.7793(7) 0.9519(2) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.4765 0.7833 0.9701 0.104 Uiso 1 1 calc R U . . .
H8B H 0.5078 0.7536 0.9206 0.104 Uiso 1 1 calc R U . . .
H8C H 0.5673 0.7076 0.9646 0.104 Uiso 1 1 calc R U . . .
C9 C 0.7785(3) 1.0135(6) 0.83066(17) 0.0328(13) Uani 1 1 d . . . . .
C10 C 0.7415(4) 0.9794(6) 0.78754(19) 0.0402(15) Uani 1 1 d . . . . .
H10 H 0.6907 0.9230 0.7857 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8446(3) 1.1012(6) 0.75152(17) 0.0368(14) Uani 1 1 d . . . . .
C12 C 0.8879(4) 1.1398(6) 0.79255(19) 0.0467(16) Uani 1 1 d . . . . .
H12 H 0.9397 1.1935 0.7933 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8533(4) 1.0975(7) 0.83234(18) 0.0445(15) Uani 1 1 d . . . . .
H13 H 0.8804 1.1256 0.8608 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8333(4) 1.1116(7) 0.66985(18) 0.0555(18) Uani 1 1 d . . . . .
H14A H 0.8641 1.1506 0.6449 0.083 Uiso 1 1 calc R U . . .
H14B H 0.8298 1.0077 0.6669 0.083 Uiso 1 1 calc R U . . .
H14C H 0.7750 1.1517 0.6688 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5805(3) 1.0587(6) 0.85603(16) 0.0327(13) Uani 1 1 d . . . . .
C16 C 0.5022(4) 0.9883(7) 0.84475(19) 0.0461(15) Uani 1 1 d . . . . .
H16 H 0.4940 0.8940 0.8552 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4362(4) 1.0557(8) 0.8183(2) 0.0529(18) Uani 1 1 d . . . . .
H17 H 0.3831 1.0078 0.8115 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4478(4) 1.1921(7) 0.80198(19) 0.0496(17) Uani 1 1 d . . . . .
H18 H 0.4030 1.2371 0.7837 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5247(4) 1.2626(7) 0.81227(19) 0.0494(16) Uani 1 1 d . . . . .
H19 H 0.5324 1.3564 0.8012 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5921(4) 1.1961(6) 0.83910(18) 0.0395(14) Uani 1 1 d . . . . .
H20 H 0.6452 1.2444 0.8456 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.032(5) 7_667 ?
Au1 C1 2.032(5) . ?
I1 I2 2.9071(4) 7_666 ?
I1 I2 2.9072(4) . ?
N1 C1 1.359(6) . ?
N1 C2 1.399(6) . ?
N1 C4 1.458(6) . ?
N2 C1 1.358(6) . ?
N2 C3 1.397(6) . ?
N2 C7 1.471(6) . ?
N3 C11 1.318(6) . ?
N3 C10 1.352(7) . ?
O1 C11 1.364(6) . ?
O1 C14 1.431(6) . ?
C2 C3 1.350(7) . ?
C2 C9 1.475(7) . ?
C3 C15 1.481(7) . ?
C4 C5 1.523(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.512(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.499(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.383(7) . ?
C9 C13 1.390(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C20 1.385(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.380(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.371(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.398(7) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?

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 180.0 7_667 . ?
I2 I1 I2 179.999(16) 7_666 . ?
C1 N1 C2 110.5(4) . . ?
C1 N1 C4 123.7(4) . . ?
C2 N1 C4 125.8(4) . . ?
C1 N2 C3 111.0(4) . . ?
C1 N2 C7 122.4(4) . . ?
C3 N2 C7 126.5(4) . . ?
C11 N3 C10 116.6(4) . . ?
C11 O1 C14 117.3(4) . . ?
N2 C1 N1 105.0(4) . . ?
N2 C1 Au1 127.7(4) . . ?
N1 C1 Au1 127.3(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 C9 128.9(5) . . ?
N1 C2 C9 124.0(5) . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 C15 129.5(5) . . ?
N2 C3 C15 124.1(5) . . ?
N1 C4 C5 112.1(4) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.8(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.1(5) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 116.4(5) . . ?
C10 C9 C2 120.8(5) . . ?
C13 C9 C2 122.7(5) . . ?
N3 C10 C9 124.4(5) . . ?
N3 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N3 C11 O1 118.9(5) . . ?
N3 C11 C12 124.1(5) . . ?
O1 C11 C12 116.9(5) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C9 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.7(5) . . ?
C20 C15 C3 119.3(5) . . ?
C16 C15 C3 121.8(5) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?

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
C3 N2 C1 N1 0.7(6) . . . . ?
C7 N2 C1 N1 -175.8(5) . . . . ?
C3 N2 C1 Au1 -179.0(4) . . . . ?
C7 N2 C1 Au1 4.5(7) . . . . ?
C2 N1 C1 N2 0.0(6) . . . . ?
C4 N1 C1 N2 -177.6(4) . . . . ?
C2 N1 C1 Au1 179.7(4) . . . . ?
C4 N1 C1 Au1 2.1(7) . . . . ?
C1 N1 C2 C3 -0.7(6) . . . . ?
C4 N1 C2 C3 176.8(5) . . . . ?
C1 N1 C2 C9 -178.5(5) . . . . ?
C4 N1 C2 C9 -1.0(8) . . . . ?
N1 C2 C3 N2 1.1(6) . . . . ?
C9 C2 C3 N2 178.7(5) . . . . ?
N1 C2 C3 C15 -178.0(5) . . . . ?
C9 C2 C3 C15 -0.4(9) . . . . ?
C1 N2 C3 C2 -1.2(6) . . . . ?
C7 N2 C3 C2 175.2(5) . . . . ?
C1 N2 C3 C15 178.0(5) . . . . ?
C7 N2 C3 C15 -5.7(8) . . . . ?
C1 N1 C4 C5 -80.8(6) . . . . ?
C2 N1 C4 C5 102.0(6) . . . . ?
N1 C4 C5 C6 -173.2(5) . . . . ?
C1 N2 C7 C8 -76.5(6) . . . . ?
C3 N2 C7 C8 107.5(6) . . . . ?
C3 C2 C9 C10 -51.5(8) . . . . ?
N1 C2 C9 C10 125.8(5) . . . . ?
C3 C2 C9 C13 125.2(6) . . . . ?
N1 C2 C9 C13 -57.5(8) . . . . ?
C11 N3 C10 C9 -0.4(8) . . . . ?
C13 C9 C10 N3 0.3(8) . . . . ?
C2 C9 C10 N3 177.2(5) . . . . ?
C10 N3 C11 O1 -179.3(5) . . . . ?
C10 N3 C11 C12 1.6(8) . . . . ?
C14 O1 C11 N3 2.4(7) . . . . ?
C14 O1 C11 C12 -178.4(5) . . . . ?
N3 C11 C12 C13 -2.6(9) . . . . ?
O1 C11 C12 C13 178.2(5) . . . . ?
C11 C12 C13 C9 2.4(9) . . . . ?
C10 C9 C13 C12 -1.4(8) . . . . ?
C2 C9 C13 C12 -178.2(5) . . . . ?
C2 C3 C15 C20 -51.0(8) . . . . ?
N2 C3 C15 C20 130.0(6) . . . . ?
C2 C3 C15 C16 124.4(6) . . . . ?
N2 C3 C15 C16 -54.6(7) . . . . ?
C20 C15 C16 C17 -2.0(8) . . . . ?
C3 C15 C16 C17 -177.4(5) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C16 C15 C20 C19 1.7(8) . . . . ?
C3 C15 C20 C19 177.3(5) . . . . ?
C18 C19 C20 C15 -1.1(9) . . . . ?

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.110



