# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2440200'
loop_
_audit_author_name
_audit_author_address
'Miquel Barcelo-Oliver'
;University of the Balearic Islands
Spain
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
miquel.barcelo@uib.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H17 Au Cl3 N3 O'
_chemical_formula_sum            'C10 H17 Au Cl3 N3 O'
_chemical_formula_weight         498.58
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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                   16.1471(11)
_cell_length_b                   8.4748(5)
_cell_length_c                   11.7690(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.399(3)
_cell_angle_gamma                90
_cell_volume                     1552.69(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      67.93
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.266
_shelx_estimated_absorpt_T_min   0.100
_exptl_absorpt_coefficient_mu    22.504
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1405 before and 0.0821 after correction.
The Ratio of minimum to maximum transmission is 0.4349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10792
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_min         5.684
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2299
_reflns_number_total             2775
_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 Apex4, 2021'
_computing_data_collection       'Bruker Apex4, 2021'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.971
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+30.5415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: H7BC(0.5) H7BD(0.5) H7AA(0.5) H7AB(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5) H10C(0.5) H10D(0.5) C11A(0.5) H11C(0.5)
 H11D(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10C,H10D), C11A(H11C,
 H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
4.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.87411(3) 0.42725(6) 0.20214(4) 0.04398(18) Uani 1 1 d . . . . .
Cl1 Cl 0.97078(17) 0.2326(4) 0.2834(2) 0.0504(6) Uani 1 1 d . . . . .
Cl2 Cl 0.91117(17) 0.4154(4) 0.0314(2) 0.0508(6) Uani 1 1 d . . . . .
Cl3 Cl 0.7776(2) 0.6177(4) 0.1272(3) 0.0707(9) Uani 1 1 d . . . . .
O2 O 0.7402(5) 0.2520(10) 0.2710(7) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.7430(6) 0.3389(12) 0.4560(8) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.8380(5) 0.4404(10) 0.3550(8) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.9311(6) 0.6437(12) 0.4317(9) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.947151 0.645947 0.365810 0.064 Uiso 1 1 calc R U . . .
H4B H 0.954105 0.709694 0.489096 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7704(7) 0.3381(14) 0.3550(11) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.8728(6) 0.5414(13) 0.4443(10) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.8441(7) 0.5306(14) 0.5459(11) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.870184 0.592737 0.613003 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7802(8) 0.4333(15) 0.5485(10) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.759878 0.429719 0.617198 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6727(7) 0.2311(15) 0.4612(11) 0.055(3) Uani 1 1 d . . . . .
H7BC H 0.668522 0.228339 0.543597 0.066 Uiso 0.5 1 calc R U P A 1
H7BD H 0.688679 0.123661 0.441586 0.066 Uiso 0.5 1 calc R U P A 1
H7AA H 0.680761 0.190912 0.542410 0.066 Uiso 0.5 1 calc R U P B -1
H7AB H 0.670983 0.140125 0.407828 0.066 Uiso 0.5 1 calc R U P B -1
C8 C 0.583(2) 0.269(4) 0.381(3) 0.051(7) Uani 0.5 1 d . . P C 1
H8A H 0.566939 0.376776 0.398840 0.061 Uiso 0.5 1 calc R U P C 1
H8B H 0.586022 0.267377 0.298025 0.061 Uiso 0.5 1 calc R U P C 1
C9 C 0.515(2) 0.156(4) 0.395(3) 0.056(7) Uani 0.5 1 d . . P C 1
H9A H 0.501666 0.175603 0.470740 0.067 Uiso 0.5 1 calc R U P C 1
H9B H 0.537003 0.046375 0.396115 0.067 Uiso 0.5 1 calc R U P C 1
C10 C 0.4313(16) 0.171(3) 0.293(2) 0.059(6) Uani 0.5 1 d . . P C 1
H10A H 0.391399 0.084702 0.298219 0.071 Uiso 0.5 1 calc R U P C 1
H10B H 0.445198 0.162709 0.216149 0.071 Uiso 0.5 1 calc R U P C 1
C11 C 0.3874(18) 0.333(4) 0.301(3) 0.043(6) Uani 0.5 1 d . U P C 1
H11A H 0.427282 0.421451 0.298839 0.052 Uiso 0.5 1 calc R U P C 1
H11B H 0.368820 0.340588 0.374242 0.052 Uiso 0.5 1 calc R U P C 1
C12 C 0.306(2) 0.338(4) 0.187(3) 0.087(10) Uani 0.5 1 d . . P C 1
H12A H 0.325532 0.332737 0.114964 0.130 Uiso 0.5 1 calc R U P C 1
H12B H 0.273919 0.436715 0.186841 0.130 Uiso 0.5 1 calc R U P C 1
H12C H 0.268053 0.248280 0.188949 0.130 Uiso 0.5 1 calc R U P C 1
C8A C 0.590(2) 0.326(4) 0.423(3) 0.059(9) Uani 0.5 1 d . . P C -1
H8AA H 0.595689 0.424512 0.469550 0.071 Uiso 0.5 1 calc R U P C -1
H8AB H 0.579353 0.355475 0.338679 0.071 Uiso 0.5 1 calc R U P C -1
C9A C 0.514(3) 0.231(6) 0.440(4) 0.091(13) Uani 0.5 1 d . . P C -1
H9AA H 0.513572 0.129480 0.397823 0.110 Uiso 0.5 1 calc R U P C -1
H9AB H 0.526328 0.205736 0.524747 0.110 Uiso 0.5 1 calc R U P C -1
C10A C 0.431(2) 0.292(5) 0.405(3) 0.104(14) Uani 0.5 1 d . . P C -1
H10C H 0.426784 0.377433 0.460543 0.125 Uiso 0.5 1 calc R U P C -1
H10D H 0.390812 0.207711 0.413975 0.125 Uiso 0.5 1 calc R U P C -1
C11A C 0.397(4) 0.362(7) 0.272(4) 0.101(19) Uani 0.5 1 d . U P C -1
H11C H 0.341784 0.417466 0.263977 0.121 Uiso 0.5 1 calc R U P C -1
H11D H 0.439147 0.439189 0.257955 0.121 Uiso 0.5 1 calc R U P C -1
C12A C 0.386(2) 0.238(4) 0.188(2) 0.085(10) Uani 0.5 1 d . . P C -1
H12D H 0.441559 0.209027 0.176259 0.127 Uiso 0.5 1 calc R U P C -1
H12E H 0.347411 0.273638 0.113381 0.127 Uiso 0.5 1 calc R U P C -1
H12F H 0.360478 0.146327 0.217070 0.127 Uiso 0.5 1 calc R U P C -1


_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 Cl1 2.298(3) . ?
Au1 Cl2 2.246(3) . ?
Au1 Cl3 2.254(3) . ?
Au1 N3 2.036(9) . ?
O2 C2 1.221(14) . ?
N1 C2 1.374(15) . ?
N1 C6 1.356(15) . ?
N1 C7 1.472(15) . ?
N3 C2 1.393(14) . ?
N3 C4 1.356(14) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C4 1.318(14) . ?
C4 C5 1.395(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.327(17) . ?
C6 H6 0.9500 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8 1.53(4) . ?
C7 C8A 1.52(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.50(4) . ?
C8 C8A 0.68(3) . ?
C8 C9A 1.50(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.55(4) . ?
C9 C8A 1.86(4) . ?
C9 C9A 0.83(4) . ?
C9 C10A 1.81(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.56(4) . ?
C10 C9A 1.95(5) . ?
C10 C10A 1.67(4) . ?
C10 C11A 1.70(6) . ?
C10 C12A 1.38(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.61(4) . ?
C11 C10A 1.29(5) . ?
C11 C12A 1.54(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11A 1.56(6) . ?
C12 C12A 1.54(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.52(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.40(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.62(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.42(6) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

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
Cl2 Au1 Cl1 91.56(10) . . ?
Cl2 Au1 Cl3 90.16(12) . . ?
Cl3 Au1 Cl1 178.26(12) . . ?
N3 Au1 Cl1 89.7(2) . . ?
N3 Au1 Cl2 178.7(2) . . ?
N3 Au1 Cl3 88.6(3) . . ?
C2 N1 C7 117.5(10) . . ?
C6 N1 C2 121.5(10) . . ?
C6 N1 C7 121.0(10) . . ?
C2 N3 Au1 112.0(7) . . ?
C4 N3 Au1 124.2(7) . . ?
C4 N3 C2 123.8(10) . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
O2 C2 N1 123.5(11) . . ?
O2 C2 N3 121.1(11) . . ?
N1 C2 N3 115.4(10) . . ?
N3 C4 C5 117.4(10) . . ?
N4 C4 N3 119.3(11) . . ?
N4 C4 C5 123.4(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(11) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 H6 119.1 . . ?
C5 C6 N1 121.9(11) . . ?
C5 C6 H6 119.1 . . ?
N1 C7 H7BC 108.0 . . ?
N1 C7 H7BD 108.0 . . ?
N1 C7 H7AA 110.4 . . ?
N1 C7 H7AB 110.4 . . ?
N1 C7 C8 117.1(15) . . ?
N1 C7 C8A 106.6(16) . . ?
H7BC C7 H7BD 107.3 . . ?
H7BC C7 H7AA 21.9 . . ?
H7BC C7 H7AB 127.3 . . ?
H7BD C7 H7AA 86.2 . . ?
H7BD C7 H7AB 26.0 . . ?
H7AA C7 H7AB 108.6 . . ?
C8 C7 H7BC 108.0 . . ?
C8 C7 H7BD 108.0 . . ?
C8 C7 H7AA 121.8 . . ?
C8 C7 H7AB 84.8 . . ?
C8A C7 H7BC 91.2 . . ?
C8A C7 H7BD 132.8 . . ?
C8A C7 H7AA 110.4 . . ?
C8A C7 H7AB 110.4 . . ?
C8A C7 C8 25.6(13) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 114(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8A C8 C7 76(5) . . ?
C8A C8 H8A 35.4 . . ?
C8A C8 H8B 133.1 . . ?
C8A C8 C9 111(6) . . ?
C8A C8 C9A 79(6) . . ?
C9A C8 C7 112(3) . . ?
C9A C8 H8A 80.0 . . ?
C9A C8 H8B 133.4 . . ?
C9A C8 C9 32.3(18) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112(3) . . ?
C8 C9 C8A 19.9(18) . . ?
C8 C9 C10A 101(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 C8A 118(2) . . ?
C10 C9 C10A 58.9(17) . . ?
C8A C9 H9A 89.6 . . ?
C8A C9 H9B 120.7 . . ?
C9A C9 C8 73(4) . . ?
C9A C9 H9A 41.1 . . ?
C9A C9 H9B 140.5 . . ?
C9A C9 C10 105(5) . . ?
C9A C9 C8A 54(4) . . ?
C9A C9 C10A 48(4) . . ?
C10A C9 H9A 58.9 . . ?
C10A C9 H9B 150.2 . . ?
C10A C9 C8A 87(2) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110(2) . . ?
C9 C10 C9A 24.3(17) . . ?
C9 C10 C10A 68.3(19) . . ?
C9 C10 C11A 112(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C11 C10 C9A 86(2) . . ?
C11 C10 C10A 46.9(19) . . ?
C11 C10 C11A 16(2) . . ?
C9A C10 H10A 116.2 . . ?
C9A C10 H10B 124.1 . . ?
C10A C10 H10A 105.5 . . ?
C10A C10 H10B 144.6 . . ?
C10A C10 C9A 44.6(18) . . ?
C10A C10 C11A 57(2) . . ?
C11A C10 H10A 121.3 . . ?
C11A C10 H10B 94.8 . . ?
C11A C10 C9A 90(3) . . ?
C12A C10 C9 151(3) . . ?
C12A C10 H10A 99.1 . . ?
C12A C10 H10B 53.9 . . ?
C12A C10 C11 63(2) . . ?
C12A C10 C9A 140(3) . . ?
C12A C10 C10A 110(3) . . ?
C12A C10 C11A 54(2) . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 105(2) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C10A C11 C10 71(2) . . ?
C10A C11 H11A 91.9 . . ?
C10A C11 H11B 53.2 . . ?
C10A C11 C12 157(3) . . ?
C10A C11 C12A 124(3) . . ?
C12A C11 C10 52.7(18) . . ?
C12A C11 H11A 103.8 . . ?
C12A C11 H11B 147.3 . . ?
C12A C11 C12 58(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11A C12 C11 17(2) . . ?
C11A C12 H12A 95.4 . . ?
C11A C12 H12B 107.1 . . ?
C11A C12 H12C 124.6 . . ?
C12A C12 C11 58.6(18) . . ?
C12A C12 H12A 61.3 . . ?
C12A C12 H12B 155.0 . . ?
C12A C12 H12C 95.5 . . ?
C12A C12 C11A 54(2) . . ?
C7 C8A C9 97(2) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C8 C8A C7 78(5) . . ?
C8 C8A C9 49(5) . . ?
C8 C8A H8AA 168.2 . . ?
C8 C8A H8AB 60.3 . . ?
C8 C8A C9A 75(5) . . ?
C9 C8A H8AA 135.7 . . ?
C9 C8A H8AB 95.0 . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A C7 111(3) . . ?
C9A C8A C9 26.2(19) . . ?
C9A C8A H8AA 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
C8 C9A C10 94(3) . . ?
C8 C9A C8A 25.9(14) . . ?
C8 C9A H9AA 82.2 . . ?
C8 C9A H9AB 122.7 . . ?
C9 C9A C8 74(4) . . ?
C9 C9A C10 50(4) . . ?
C9 C9A C8A 100(5) . . ?
C9 C9A H9AA 10.3 . . ?
C9 C9A H9AB 116.5 . . ?
C9 C9A C10A 106(5) . . ?
C10 C9A H9AA 54.6 . . ?
C10 C9A H9AB 138.2 . . ?
C8A C9A C10 114(3) . . ?
C8A C9A H9AA 107.2 . . ?
C8A C9A H9AB 107.2 . . ?
H9AA C9A H9AB 106.8 . . ?
C10A C9A C8 124(4) . . ?
C10A C9A C10 57(2) . . ?
C10A C9A C8A 121(4) . . ?
C10A C9A H9AA 107.2 . . ?
C10A C9A H9AB 107.2 . . ?
C9 C10A H10C 133.9 . . ?
C9 C10A H10D 93.9 . . ?
C10 C10A C9 52.8(17) . . ?
C10 C10A H10C 170.2 . . ?
C10 C10A H10D 77.4 . . ?
C11 C10A C9 110(3) . . ?
C11 C10A C10 62(2) . . ?
C11 C10A C9A 128(3) . . ?
C11 C10A H10C 108.4 . . ?
C11 C10A H10D 95.3 . . ?
C11 C10A C11A 13(3) . . ?
C9A C10A C9 26(2) . . ?
C9A C10A C10 78(3) . . ?
C9A C10A H10C 107.8 . . ?
C9A C10A H10D 107.8 . . ?
C9A C10A C11A 118(4) . . ?
H10C C10A H10D 107.1 . . ?
C11A C10A C9 104(3) . . ?
C11A C10A C10 62(3) . . ?
C11A C10A H10C 107.8 . . ?
C11A C10A H10D 107.8 . . ?
C10 C11A H11C 135.6 . . ?
C10 C11A H11D 116.0 . . ?
C12 C11A C10 101(3) . . ?
C12 C11A C10A 126(4) . . ?
C12 C11A H11C 47.6 . . ?
C12 C11A H11D 123.2 . . ?
C10A C11A C10 60(2) . . ?
C10A C11A H11C 109.6 . . ?
C10A C11A H11D 109.6 . . ?
H11C C11A H11D 108.1 . . ?
C12A C11A C10 51(2) . . ?
C12A C11A C12 62(3) . . ?
C12A C11A C10A 110(4) . . ?
C12A C11A H11C 109.6 . . ?
C12A C11A H11D 109.6 . . ?
C10 C12A C11 64.2(18) . . ?
C10 C12A C12 119(3) . . ?
C10 C12A C11A 75(3) . . ?
C10 C12A H12D 74.5 . . ?
C10 C12A H12E 171.9 . . ?
C10 C12A H12F 62.4 . . ?
C11 C12A H12D 116.6 . . ?
C11 C12A H12E 118.3 . . ?
C11 C12A H12F 91.8 . . ?
C12 C12A C11 63(2) . . ?
C12 C12A H12D 159.5 . . ?
C12 C12A H12E 59.5 . . ?
C12 C12A H12F 90.9 . . ?
C11A C12A C11 18(2) . . ?
C11A C12A C12 64(3) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A Cl1 0.88 2.57 3.408(10) 158.9 2_755 yes
N4 H4B Cl1 0.88 2.67 3.469(10) 150.7 3_766 yes
C6 H6 O2 0.95 2.46 3.262(15) 141.9 4_566 yes
C12 H12C Cl3 0.98 2.70 3.42(4) 130.1 2_645 yes

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
Au1 N3 C2 O2 1.0(13) . . . . ?
Au1 N3 C2 N1 179.3(7) . . . . ?
Au1 N3 C4 N4 3.2(13) . . . . ?
Au1 N3 C4 C5 -176.9(7) . . . . ?
N1 C7 C8 C9 -178(2) . . . . ?
N1 C7 C8 C8A -71(6) . . . . ?
N1 C7 C8 C9A -143(2) . . . . ?
N1 C7 C8A C8 119(5) . . . . ?
N1 C7 C8A C9 164.0(16) . . . . ?
N1 C7 C8A C9A -173(2) . . . . ?
N3 C4 C5 C6 -5.4(16) . . . . ?
N4 C4 C5 C6 174.6(11) . . . . ?
C2 N1 C6 C5 0.7(17) . . . . ?
C2 N1 C7 C8 -69.7(19) . . . . ?
C2 N1 C7 C8A -94.9(18) . . . . ?
C2 N3 C4 N4 -173.9(10) . . . . ?
C2 N3 C4 C5 6.1(15) . . . . ?
C4 N3 C2 O2 178.3(10) . . . . ?
C4 N3 C2 N1 -3.3(15) . . . . ?
C4 C5 C6 N1 2.2(17) . . . . ?
C6 N1 C2 O2 178.0(11) . . . . ?
C6 N1 C2 N3 -0.3(15) . . . . ?
C6 N1 C7 C8 111.5(18) . . . . ?
C6 N1 C7 C8A 86.2(19) . . . . ?
C7 N1 C2 O2 -0.8(16) . . . . ?
C7 N1 C2 N3 -179.1(9) . . . . ?
C7 N1 C6 C5 179.5(11) . . . . ?
C7 C8 C9 C10 -166(2) . . . . ?
C7 C8 C9 C8A 84(7) . . . . ?
C7 C8 C9 C9A 94(5) . . . . ?
C7 C8 C9 C10A 133(2) . . . . ?
C7 C8 C8A C9 -110(4) . . . . ?
C7 C8 C8A C9A -116(2) . . . . ?
C7 C8 C9A C9 -100(5) . . . . ?
C7 C8 C9A C10 -147(2) . . . . ?
C7 C8 C9A C8A 70(5) . . . . ?
C7 C8 C9A C10A 161(3) . . . . ?
C7 C8A C9A C8 -71(5) . . . . ?
C7 C8A C9A C9 -62(6) . . . . ?
C7 C8A C9A C10 -112(3) . . . . ?
C7 C8A C9A C10A -177(3) . . . . ?
C8 C7 C8A C9 46(5) . . . . ?
C8 C7 C8A C9A 69(5) . . . . ?
C8 C9 C10 C11 -68(3) . . . . ?
C8 C9 C10 C9A -78(5) . . . . ?
C8 C9 C10 C10A -89(3) . . . . ?
C8 C9 C10 C11A -51(4) . . . . ?
C8 C9 C10 C12A 3(7) . . . . ?
C8 C9 C8A C7 -68(6) . . . . ?
C8 C9 C8A C9A 168(10) . . . . ?
C8 C9 C9A C10 109(3) . . . . ?
C8 C9 C9A C8A -4(3) . . . . ?
C8 C9 C9A C10A 122(4) . . . . ?
C8 C9 C10A C10 110(3) . . . . ?
C8 C9 C10A C11 83(4) . . . . ?
C8 C9 C10A C9A -56(5) . . . . ?
C8 C9 C10A C11A 71(3) . . . . ?
C8 C8A C9A C9 9(8) . . . . ?
C8 C8A C9A C10 -42(6) . . . . ?
C8 C8A C9A C10A -106(6) . . . . ?
C8 C9A C10A C9 82(6) . . . . ?
C8 C9A C10A C10 70(4) . . . . ?
C8 C9A C10A C11 30(7) . . . . ?
C8 C9A C10A C11A 20(6) . . . . ?
C9 C8 C8A C7 110(4) . . . . ?
C9 C8 C8A C9A -5(4) . . . . ?
C9 C8 C9A C10 -47(4) . . . . ?
C9 C8 C9A C8A 171(8) . . . . ?
C9 C8 C9A C10A -99(6) . . . . ?
C9 C10 C11 C12 177(2) . . . . ?
C9 C10 C11 C10A -28(3) . . . . ?
C9 C10 C11 C12A 149(3) . . . . ?
C9 C10 C10A C11 152(3) . . . . ?
C9 C10 C10A C9A 6(3) . . . . ?
C9 C10 C10A C11A 137(3) . . . . ?
C9 C10 C11A C12 -169(3) . . . . ?
C9 C10 C11A C10A -43(3) . . . . ?
C9 C10 C11A C12A 151(3) . . . . ?
C9 C10 C12A C11 -84(5) . . . . ?
C9 C10 C12A C12 -116(5) . . . . ?
C9 C10 C12A C11A -69(6) . . . . ?
C9 C8A C9A C8 -9(8) . . . . ?
C9 C8A C9A C10 -51(4) . . . . ?
C9 C8A C9A C10A -115(7) . . . . ?
C9 C9A C10A C10 -12(5) . . . . ?
C9 C9A C10A C11 -51(7) . . . . ?
C9 C9A C10A C11A -61(7) . . . . ?
C9 C10A C11A C10 34(2) . . . . ?
C9 C10A C11A C12 115(5) . . . . ?
C9 C10A C11A C12A 45(4) . . . . ?
C10 C9 C8A C7 -146(2) . . . . ?
C10 C9 C8A C8 -79(7) . . . . ?
C10 C9 C8A C9A 90(6) . . . . ?
C10 C9 C9A C8 -109(3) . . . . ?
C10 C9 C9A C8A -113(3) . . . . ?
C10 C9 C9A C10A 13(5) . . . . ?
C10 C9 C10A C11 -26(3) . . . . ?
C10 C9 C10A C9A -166(6) . . . . ?
C10 C9 C10A C11A -38(3) . . . . ?
C10 C11 C12 C11A -97(10) . . . . ?
C10 C11 C12 C12A -26(2) . . . . ?
C10 C11 C10A C9 23(2) . . . . ?
C10 C11 C10A C9A 45(4) . . . . ?
C10 C11 C10A C11A 88(13) . . . . ?
C10 C11 C12A C12 148(3) . . . . ?
C10 C11 C12A C11A -125(10) . . . . ?
C10 C9A C10A C9 12(5) . . . . ?
C10 C9A C10A C11 -40(4) . . . . ?
C10 C9A C10A C11A -50(3) . . . . ?
C10 C10A C11A C12 81(5) . . . . ?
C10 C10A C11A C12A 11(3) . . . . ?
C10 C11A C12A C11 50(9) . . . . ?
C10 C11A C12A C12 134(3) . . . . ?
C11 C10 C10A C9 -152(3) . . . . ?
C11 C10 C10A C9A -146(4) . . . . ?
C11 C10 C10A C11A -15(3) . . . . ?
C11 C10 C11A C12 -82(9) . . . . ?
C11 C10 C11A C10A 44(8) . . . . ?
C11 C10 C11A C12A -122(10) . . . . ?
C11 C10 C12A C12 -33(3) . . . . ?
C11 C10 C12A C11A 15(3) . . . . ?
C11 C12 C11A C10 63(9) . . . . ?
C11 C12 C11A C10A 3(6) . . . . ?
C11 C12 C11A C12A 98(10) . . . . ?
C11 C12 C12A C10 33(3) . . . . ?
C11 C12 C12A C11A -20(3) . . . . ?
C11 C10A C11A C10 -85(13) . . . . ?
C11 C10A C11A C12 -4(10) . . . . ?
C11 C10A C11A C12A -74(13) . . . . ?
C12 C11 C10A C9 107(7) . . . . ?
C12 C11 C10A C10 84(8) . . . . ?
C12 C11 C10A C9A 129(7) . . . . ?
C12 C11 C10A C11A 172(19) . . . . ?
C12 C11 C12A C10 -148(3) . . . . ?
C12 C11 C12A C11A 87(10) . . . . ?
C12 C11A C12A C10 -134(3) . . . . ?
C12 C11A C12A C11 -84(10) . . . . ?
C8A C7 C8 C9 -107(7) . . . . ?
C8A C7 C8 C9A -72(6) . . . . ?
C8A C8 C9 C10 110(7) . . . . ?
C8A C8 C9 C9A 10(8) . . . . ?
C8A C8 C9 C10A 50(7) . . . . ?
C8A C8 C9A C9 -171(8) . . . . ?
C8A C8 C9A C10 142(6) . . . . ?
C8A C8 C9A C10A 90(7) . . . . ?
C8A C9 C10 C11 -47(3) . . . . ?
C8A C9 C10 C9A -57(4) . . . . ?
C8A C9 C10 C10A -68(3) . . . . ?
C8A C9 C10 C11A -30(4) . . . . ?
C8A C9 C10 C12A 24(7) . . . . ?
C8A C9 C9A C8 4(3) . . . . ?
C8A C9 C9A C10 113(3) . . . . ?
C8A C9 C9A C10A 126(6) . . . . ?
C8A C9 C10A C10 125(2) . . . . ?
C8A C9 C10A C11 98(3) . . . . ?
C8A C9 C10A C9A -41(5) . . . . ?
C8A C9 C10A C11A 86(3) . . . . ?
C8A C9A C10A C9 112(7) . . . . ?
C8A C9A C10A C10 100(4) . . . . ?
C8A C9A C10A C11 61(6) . . . . ?
C8A C9A C10A C11A 51(5) . . . . ?
C9A C8 C9 C10 100(5) . . . . ?
C9A C8 C9 C8A -10(8) . . . . ?
C9A C8 C9 C10A 40(4) . . . . ?
C9A C8 C8A C7 116(2) . . . . ?
C9A C8 C8A C9 5(4) . . . . ?
C9A C9 C10 C11 10(5) . . . . ?
C9A C9 C10 C10A -11(5) . . . . ?
C9A C9 C10 C11A 27(5) . . . . ?
C9A C9 C10 C12A 81(7) . . . . ?
C9A C9 C8A C7 124(6) . . . . ?
C9A C9 C8A C8 -168(10) . . . . ?
C9A C9 C10A C10 166(6) . . . . ?
C9A C9 C10A C11 139(6) . . . . ?
C9A C9 C10A C11A 127(6) . . . . ?
C9A C10 C11 C12 -179(2) . . . . ?
C9A C10 C11 C10A -23(2) . . . . ?
C9A C10 C11 C12A 153(3) . . . . ?
C9A C10 C10A C9 -6(3) . . . . ?
C9A C10 C10A C11 146(4) . . . . ?
C9A C10 C10A C11A 131(4) . . . . ?
C9A C10 C11A C12 -158(3) . . . . ?
C9A C10 C11A C10A -32(2) . . . . ?
C9A C10 C11A C12A 161(3) . . . . ?
C9A C10 C12A C11 -45(4) . . . . ?
C9A C10 C12A C12 -77(5) . . . . ?
C9A C10 C12A C11A -30(5) . . . . ?
C9A C10A C11A C10 58(4) . . . . ?
C9A C10A C11A C12 138(5) . . . . ?
C9A C10A C11A C12A 69(5) . . . . ?
C10A C9 C10 C11 21(2) . . . . ?
C10A C9 C10 C9A 11(5) . . . . ?
C10A C9 C10 C11A 38(3) . . . . ?
C10A C9 C10 C12A 92(6) . . . . ?
C10A C9 C8A C7 161(2) . . . . ?
C10A C9 C8A C8 -131(7) . . . . ?
C10A C9 C8A C9A 37(5) . . . . ?
C10A C9 C9A C8 -122(4) . . . . ?
C10A C9 C9A C10 -13(5) . . . . ?
C10A C9 C9A C8A -126(6) . . . . ?
C10A C10 C11 C12 -156(3) . . . . ?
C10A C10 C11 C12A 176(3) . . . . ?
C10A C10 C11A C12 -126(4) . . . . ?
C10A C10 C11A C12A -166(4) . . . . ?
C10A C10 C12A C11 -3(2) . . . . ?
C10A C10 C12A C12 -35(4) . . . . ?
C10A C10 C12A C11A 12(3) . . . . ?
C10A C11 C12 C11A -173(15) . . . . ?
C10A C11 C12 C12A -103(8) . . . . ?
C10A C11 C12A C10 4(4) . . . . ?
C10A C11 C12A C12 152(4) . . . . ?
C10A C11 C12A C11A -121(11) . . . . ?
C10A C11A C12A C10 -13(3) . . . . ?
C10A C11A C12A C11 37(7) . . . . ?
C10A C11A C12A C12 121(4) . . . . ?
C11A C10 C11 C12 77(9) . . . . ?
C11A C10 C11 C10A -127(10) . . . . ?
C11A C10 C11 C12A 50(9) . . . . ?
C11A C10 C10A C9 -137(3) . . . . ?
C11A C10 C10A C11 15(3) . . . . ?
C11A C10 C10A C9A -131(4) . . . . ?
C11A C10 C12A C11 -15(3) . . . . ?
C11A C10 C12A C12 -47(3) . . . . ?
C11A C12 C12A C10 53(3) . . . . ?
C11A C12 C12A C11 20(3) . . . . ?
C12A C10 C11 C12 28(3) . . . . ?
C12A C10 C11 C10A -176(3) . . . . ?
C12A C10 C10A C9 -149(3) . . . . ?
C12A C10 C10A C11 3(3) . . . . ?
C12A C10 C10A C9A -142(3) . . . . ?
C12A C10 C10A C11A -12(3) . . . . ?
C12A C10 C11A C12 40(3) . . . . ?
C12A C10 C11A C10A 166(4) . . . . ?
C12A C11 C12 C11A -71(10) . . . . ?
C12A C11 C10A C9 20(5) . . . . ?
C12A C11 C10A C10 -3(3) . . . . ?
C12A C11 C10A C9A 41(7) . . . . ?
C12A C11 C10A C11A 85(13) . . . . ?
C12A C12 C11A C10 -35(2) . . . . ?
C12A C12 C11A C10A -96(5) . . . . ?

_olex2_exptl_crystal_mounting_method 
'cryoloop, covered with Parabar 10320 (formerly known as Paratone)'
_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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2440201'
loop_
_audit_author_name
_audit_author_address
'Miquel Barcelo-Oliver'
;University of the Balearic Islands
Spain
;
_audit_update_record             
;
2025-05-26 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
miquel.barcelo@uib.es
angel.terron@uib.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Cl4, Cl, 2(C10 H18 N3 O)'
_chemical_formula_sum            'C20 H36 Au Cl5 N6 O2'
_chemical_formula_weight         766.76
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8686(9)
_cell_length_b                   10.7183(14)
_cell_length_c                   20.600(3)
_cell_angle_alpha                84.708(6)
_cell_angle_beta                 86.889(6)
_cell_angle_gamma                72.364(5)
_cell_volume                     1438.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.31
_shelx_estimated_absorpt_T_max   0.539
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    14.120
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.3307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1727 before and 0.1284 after correction.
The Ratio of minimum to maximum transmission is 0.4531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78914
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.670
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5008
_reflns_number_total             5198
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         7.536
_refine_diff_density_min         -4.023
_refine_diff_density_rms         0.355
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.1083
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1054P)²+69.6708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.2851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2. Restrained distances
 C9A-C10A = C11A-C12A
 1.5 with sigma of 0.02
 C10A-C11A
 1.5 with sigma of 0.02
 C7-C8A = C9A-C10A = C11A-C12A
 1.5 with sigma of 0.02
 C7-C8 = C9-C10 = C11-C12
 1.5 with sigma of 0.02
 C10A-C12A
 2.5 with sigma of 0.04
 C11A-C9A
 2.5 with sigma of 0.04
3. Rigid bond restraints
 C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C12A \\sim C11A \\sim C10A \\sim C11 \\sim C12 \\sim C10 \\sim C9A \\sim C9
\\sim C8A \\sim C8 \\sim C7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C8') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1', C7', C8', C9'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12A, C11A, C10A, C9A, C8A, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, C11, C10, C9, C8, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: H7BC(0.75) H7BD(0.75) H7AA(0.25) H7AB(0.25) C8(0.75) H8A(0.75)
 H8B(0.75) C9(0.75) H9A(0.75) H9B(0.75) C10(0.75) H10A(0.75) H10B(0.75)
 C11(0.75) H11A(0.75) H11B(0.75) C12(0.75) H12A(0.75) H12B(0.75) H12C(0.75)
 C9A(0.25) H9AA(0.25) H9AB(0.25) C8A(0.25) H8AA(0.25) H8AB(0.25) C10A(0.25)
 H10C(0.25) H10D(0.25) C11A(0.25) H11C(0.25) H11D(0.25) C12A(0.25) H12D(0.25)
 H12E(0.25) H12F(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C7'(H7'A,H7'B), C8'(H8'A,H8'B), C9'(H9'A,H9'B), C10'(H10E,H10F), C11'(H11E,
 H11F), C7(H7BC,H7BD), C7(H7AA,H7AB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C9A(H9AA,H9AB), C8A(H8AA,H8AB), C10A(H10C,H10D), C11A(H11C,
 H11D)
7.b Me refined with riding coordinates:
 C12A(H12D,H12E,H12F)
7.c Aromatic/amide H refined with riding coordinates:
 N3'(H3'), C5'(H5'), C6'(H6'), N3(H3), C5(H5), C6(H6)
7.d X=CH2 refined with riding coordinates:
 N4'(H4'A,H4'B), N4(H00A,H00B)
7.e Idealised Me refined as rotating group:
 C12'(H12G,H12H,H12I), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.09032(11) 0.54331(7) 0.30313(4) 0.0414(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0545(7) 0.4951(4) 0.4128(2) 0.0451(10) Uani 1 1 d . . . . .
Cl2 Cl -0.0192(7) 0.7624(4) 0.3159(2) 0.0448(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1227(10) 0.5879(6) 0.1925(3) 0.0633(14) Uani 1 1 d . . . . .
Cl4 Cl 0.1995(7) 0.3248(4) 0.2893(3) 0.0499(11) Uani 1 1 d . . . . .
Cl5 Cl 0.5664(6) 0.2596(4) 0.5392(2) 0.0350(9) Uani 1 1 d . . . . .
O2' O 0.814(3) 0.1673(14) 0.2503(8) 0.059(4) Uani 1 1 d . . . . .
N1' N 0.737(3) 0.3884(17) 0.2201(9) 0.053(4) Uani 1 1 d . . . . .
N3' N 0.680(2) 0.3097(15) 0.3258(8) 0.042(4) Uani 1 1 d . . . . .
H3' H 0.674380 0.243784 0.353882 0.063 Uiso 1 1 calc R U . . .
N4' N 0.567(2) 0.4466(13) 0.4086(8) 0.041(4) Uani 1 1 d . . . . .
H4'A H 0.571971 0.378304 0.436421 0.049 Uiso 1 1 calc R U . . .
H4'B H 0.526654 0.526256 0.422105 0.049 Uiso 1 1 calc R U . . .
C2' C 0.751(4) 0.278(2) 0.2645(11) 0.056(5) Uani 1 1 d . . . . .
C4' C 0.618(3) 0.4302(16) 0.3487(10) 0.038(4) Uani 1 1 d . . . . .
C5' C 0.609(3) 0.5394(17) 0.3012(10) 0.045(5) Uani 1 1 d . . . . .
H5' H 0.567923 0.627342 0.313111 0.054 Uiso 1 1 calc R U . . .
C6' C 0.662(3) 0.511(2) 0.2402(10) 0.045(4) Uani 1 1 d . . . . .
H6' H 0.646910 0.582568 0.208082 0.054 Uiso 1 1 calc R U . . .
C7' C 0.823(4) 0.364(3) 0.1521(12) 0.068(6) Uani 1 1 d . . . . .
H7'A H 0.920420 0.275061 0.151059 0.081 Uiso 1 1 calc R U . . .
H7'B H 0.894872 0.429172 0.136446 0.081 Uiso 1 1 calc R U . . .
C8' C 0.629(4) 0.380(3) 0.1070(13) 0.066(5) Uani 1 1 d . U . . .
H8'A H 0.533234 0.469278 0.111032 0.079 Uiso 1 1 calc R U . . .
H8'B H 0.679312 0.376170 0.061044 0.079 Uiso 1 1 calc R U . . .
C9' C 0.527(4) 0.299(3) 0.1175(15) 0.081(7) Uani 1 1 d . . . . .
H9'A H 0.474297 0.302733 0.163205 0.097 Uiso 1 1 calc R U . . .
H9'B H 0.620146 0.209692 0.112851 0.097 Uiso 1 1 calc R U . . .
C10' C 0.335(6) 0.322(5) 0.070(2) 0.136(17) Uani 1 1 d . . . . .
H10E H 0.246350 0.269722 0.089343 0.163 Uiso 1 1 calc R U . . .
H10F H 0.252528 0.416058 0.068722 0.163 Uiso 1 1 calc R U . . .
C11' C 0.395(9) 0.288(5) 0.0061(19) 0.142(18) Uani 1 1 d . . . . .
H11E H 0.481730 0.195263 0.007306 0.170 Uiso 1 1 calc R U . . .
H11F H 0.475712 0.343896 -0.014339 0.170 Uiso 1 1 calc R U . . .
C12' C 0.206(8) 0.305(6) -0.035(2) 0.16(2) Uani 1 1 d . . . . .
H12G H 0.249783 0.276604 -0.078419 0.235 Uiso 1 1 calc R U . . .
H12H H 0.124242 0.397973 -0.038274 0.235 Uiso 1 1 calc R U . . .
H12I H 0.122845 0.252242 -0.013554 0.235 Uiso 1 1 calc R U . . .
O2 O 0.6041(18) 0.0690(12) 0.3854(7) 0.043(3) Uani 1 1 d . . . . .
N1 N 0.311(2) 0.0191(13) 0.3650(7) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.328(2) 0.1375(12) 0.4512(7) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.399956 0.169958 0.475239 0.050 Uiso 1 1 calc R U . . .
N4 N 0.058(2) 0.2180(14) 0.5215(8) 0.040(3) Uani 1 1 d . . . . .
H00A H 0.136393 0.248333 0.544020 0.048 Uiso 1 1 calc R U . . .
H00B H -0.070904 0.229833 0.533729 0.048 Uiso 1 1 calc R U . . .
C2 C 0.429(3) 0.0748(15) 0.3995(9) 0.035(4) Uani 1 1 d . . . . .
C4 C 0.131(2) 0.1567(15) 0.4708(9) 0.032(4) Uani 1 1 d . . . . .
C5 C 0.019(2) 0.0991(15) 0.4322(9) 0.034(4) Uani 1 1 d . . . . .
H5 H -0.121296 0.107444 0.442259 0.041 Uiso 1 1 calc R U . . .
C6 C 0.113(3) 0.0341(16) 0.3824(9) 0.038(4) Uani 1 1 d . . . . .
H6 H 0.037758 -0.004295 0.357359 0.045 Uiso 1 1 calc R U . . .
C7 C 0.412(3) -0.0631(16) 0.3119(9) 0.044(4) Uani 1 1 d D U . . .
H7BC H 0.341223 -0.130279 0.308459 0.053 Uiso 0.75 1 calc R U P A 1
H7BD H 0.554373 -0.109867 0.323883 0.053 Uiso 0.75 1 calc R U P A 1
H7AA H 0.403506 -0.153768 0.321126 0.053 Uiso 0.25 1 calc R U P B -1
H7AB H 0.557033 -0.066389 0.306548 0.053 Uiso 0.25 1 calc R U P B -1
C8 C 0.414(5) 0.010(3) 0.2462(11) 0.056(6) Uani 0.75 1 d D U P C 1
H8A H 0.492895 0.072480 0.248784 0.068 Uiso 0.75 1 calc R U P C 1
H8B H 0.271828 0.061559 0.235542 0.068 Uiso 0.75 1 calc R U P C 1
C9 C 0.506(5) -0.079(3) 0.1900(17) 0.066(7) Uani 0.75 1 d D U P C 1
H9A H 0.557628 -0.027561 0.154457 0.079 Uiso 0.75 1 calc R U P C 1
H9B H 0.623329 -0.152931 0.206222 0.079 Uiso 0.75 1 calc R U P C 1
C10 C 0.350(5) -0.132(4) 0.1640(18) 0.073(7) Uani 0.75 1 d D U P C 1
H10A H 0.421165 -0.203125 0.136035 0.088 Uiso 0.75 1 calc R U P C 1
H10B H 0.284709 -0.170776 0.201157 0.088 Uiso 0.75 1 calc R U P C 1
C11 C 0.188(7) -0.034(5) 0.126(2) 0.099(9) Uani 0.75 1 d D U P C 1
H11A H 0.253414 0.003578 0.087936 0.119 Uiso 0.75 1 calc R U P C 1
H11B H 0.119941 0.039121 0.153376 0.119 Uiso 0.75 1 calc R U P C 1
C12 C 0.030(8) -0.086(6) 0.102(3) 0.117(12) Uani 0.75 1 d D U P C 1
H12A H -0.086065 -0.071465 0.132850 0.175 Uiso 0.75 1 calc R U P C 1
H12B H 0.088714 -0.180244 0.096982 0.175 Uiso 0.75 1 calc R U P C 1
H12C H -0.016672 -0.040501 0.059245 0.175 Uiso 0.75 1 calc R U P C 1
C9A C 0.414(17) -0.103(10) 0.203(4) 0.064(10) Uani 0.25 1 d D U P C -1
H9AA H 0.557168 -0.143374 0.216879 0.077 Uiso 0.25 1 calc R U P C -1
H9AB H 0.348455 -0.173768 0.204289 0.077 Uiso 0.25 1 calc R U P C -1
C8A C 0.297(15) 0.001(9) 0.252(3) 0.058(10) Uani 0.25 1 d D U P C -1
H8AA H 0.312868 0.089172 0.239545 0.070 Uiso 0.25 1 calc R U P C -1
H8AB H 0.149746 0.008155 0.256751 0.070 Uiso 0.25 1 calc R U P C -1
C10A C 0.413(12) -0.041(11) 0.135(4) 0.082(12) Uani 0.25 1 d D U P C -1
H10C H 0.527489 -0.001766 0.129269 0.098 Uiso 0.25 1 calc R U P C -1
H10D H 0.438367 -0.109572 0.104057 0.098 Uiso 0.25 1 calc R U P C -1
C11A C 0.219(17) 0.064(9) 0.118(4) 0.100(13) Uani 0.25 1 d D U P C -1
H11C H 0.245757 0.150131 0.111710 0.120 Uiso 0.25 1 calc R U P C -1
H11D H 0.118383 0.067771 0.154386 0.120 Uiso 0.25 1 calc R U P C -1
C12A C 0.128(19) 0.042(14) 0.057(6) 0.106(14) Uani 0.25 1 d D U P C -1
H12D H 0.001352 0.112706 0.047912 0.159 Uiso 0.25 1 calc R U P C -1
H12E H 0.225196 0.039872 0.020105 0.159 Uiso 0.25 1 calc R U P C -1
H12F H 0.097768 -0.042522 0.062798 0.159 Uiso 0.25 1 calc R U P C -1


_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 Cl1 2.288(5) . ?
Au1 Cl2 2.274(4) . ?
Au1 Cl3 2.297(6) . ?
Au1 Cl4 2.273(5) . ?
O2' C2' 1.19(3) . ?
N1' C2' 1.41(3) . ?
N1' C6' 1.35(3) . ?
N1' C7' 1.50(3) . ?
N3' H3' 0.8800 . ?
N3' C2' 1.36(3) . ?
N3' C4' 1.35(2) . ?
N4' H4'A 0.8800 . ?
N4' H4'B 0.8800 . ?
N4' C4' 1.28(2) . ?
C4' C5' 1.44(3) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.33(3) . ?
C6' H6' 0.9500 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.62(3) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C8' C9' 1.27(4) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.62(5) . ?
C10' H10E 0.9900 . ?
C10' H10F 0.9900 . ?
C10' C11' 1.41(5) . ?
C11' H11E 0.9900 . ?
C11' H11F 0.9900 . ?
C11' C12' 1.54(6) . ?
C12' H12G 0.9800 . ?
C12' H12H 0.9800 . ?
C12' H12I 0.9800 . ?
O2 C2 1.20(2) . ?
N1 C2 1.40(2) . ?
N1 C6 1.35(2) . ?
N1 C7 1.48(2) . ?
N3 H3 0.8800 . ?
N3 C2 1.36(2) . ?
N3 C4 1.35(2) . ?
N4 H00A 0.8800 . ?
N4 H00B 0.8800 . ?
N4 C4 1.28(2) . ?
C4 C5 1.43(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.32(3) . ?
C6 H6 0.9500 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8 1.501(18) . ?
C7 C8A 1.50(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.55(4) . ?
C8 C9A 1.57(12) . ?
C8 C8A 0.84(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(19) . ?
C9 C9A 0.78(11) . ?
C9 C8A 1.92(11) . ?
C9 C10A 1.30(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.48(6) . ?
C10 C9A 1.05(11) . ?
C10 C10A 1.27(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.49(2) . ?
C11 C10A 1.54(10) . ?
C11 C11A 1.12(12) . ?
C11 C12A 1.58(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C12A 1.85(16) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.58(14) . ?
C9A C10A 1.500(15) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.50(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.500(15) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

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
Cl1 Au1 Cl3 178.62(19) . . ?
Cl2 Au1 Cl1 91.22(17) . . ?
Cl2 Au1 Cl3 89.78(19) . . ?
Cl4 Au1 Cl1 89.35(18) . . ?
Cl4 Au1 Cl2 179.42(18) . . ?
Cl4 Au1 Cl3 89.6(2) . . ?
C2' N1' C7' 117.8(19) . . ?
C6' N1' C2' 120.2(19) . . ?
C6' N1' C7' 121.9(19) . . ?
C2' N3' H3' 116.1 . . ?
C4' N3' H3' 116.1 . . ?
C4' N3' C2' 127.8(17) . . ?
H4'A N4' H4'B 120.0 . . ?
C4' N4' H4'A 120.0 . . ?
C4' N4' H4'B 120.0 . . ?
O2' C2' N1' 124(2) . . ?
O2' C2' N3' 122(2) . . ?
N3' C2' N1' 113.5(18) . . ?
N3' C4' C5' 116.0(18) . . ?
N4' C4' N3' 122.0(16) . . ?
N4' C4' C5' 122.0(16) . . ?
C4' C5' H5' 121.6 . . ?
C6' C5' C4' 116.8(18) . . ?
C6' C5' H5' 121.6 . . ?
N1' C6' H6' 117.4 . . ?
C5' C6' N1' 125.3(19) . . ?
C5' C6' H6' 117.4 . . ?
N1' C7' H7'A 110.5 . . ?
N1' C7' H7'B 110.5 . . ?
N1' C7' C8' 106.1(18) . . ?
H7'A C7' H7'B 108.7 . . ?
C8' C7' H7'A 110.5 . . ?
C8' C7' H7'B 110.5 . . ?
C7' C8' H8'A 107.5 . . ?
C7' C8' H8'B 107.5 . . ?
H8'A C8' H8'B 107.0 . . ?
C9' C8' C7' 119(3) . . ?
C9' C8' H8'A 107.5 . . ?
C9' C8' H8'B 107.5 . . ?
C8' C9' H9'A 108.3 . . ?
C8' C9' H9'B 108.3 . . ?
C8' C9' C10' 116(3) . . ?
H9'A C9' H9'B 107.4 . . ?
C10' C9' H9'A 108.3 . . ?
C10' C9' H9'B 108.3 . . ?
C9' C10' H10E 108.9 . . ?
C9' C10' H10F 108.9 . . ?
H10E C10' H10F 107.8 . . ?
C11' C10' C9' 113(4) . . ?
C11' C10' H10E 108.9 . . ?
C11' C10' H10F 108.9 . . ?
C10' C11' H11E 109.6 . . ?
C10' C11' H11F 109.6 . . ?
C10' C11' C12' 110(4) . . ?
H11E C11' H11F 108.1 . . ?
C12' C11' H11E 109.6 . . ?
C12' C11' H11F 109.6 . . ?
C11' C12' H12G 109.5 . . ?
C11' C12' H12H 109.5 . . ?
C11' C12' H12I 109.5 . . ?
H12G C12' H12H 109.5 . . ?
H12G C12' H12I 109.5 . . ?
H12H C12' H12I 109.5 . . ?
C2 N1 C7 118.2(15) . . ?
C6 N1 C2 120.8(15) . . ?
C6 N1 C7 120.9(15) . . ?
C2 N3 H3 115.7 . . ?
C4 N3 H3 115.7 . . ?
C4 N3 C2 128.7(14) . . ?
H00A N4 H00B 120.0 . . ?
C4 N4 H00A 120.0 . . ?
C4 N4 H00B 120.0 . . ?
O2 C2 N1 124.3(17) . . ?
O2 C2 N3 122.3(16) . . ?
N3 C2 N1 113.4(15) . . ?
N3 C4 C5 114.5(15) . . ?
N4 C4 N3 120.9(15) . . ?
N4 C4 C5 124.5(16) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(16) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 H6 118.1 . . ?
C5 C6 N1 123.9(16) . . ?
C5 C6 H6 118.1 . . ?
N1 C7 H7BC 108.5 . . ?
N1 C7 H7BD 108.5 . . ?
N1 C7 H7AA 110.7 . . ?
N1 C7 H7AB 110.7 . . ?
N1 C7 C8 115.2(16) . . ?
N1 C7 C8A 105(4) . . ?
H7BC C7 H7BD 107.5 . . ?
H7BC C7 H7AA 29.2 . . ?
H7BC C7 H7AB 132.0 . . ?
H7BD C7 H7AA 79.6 . . ?
H7BD C7 H7AB 33.1 . . ?
H7AA C7 H7AB 108.8 . . ?
C8 C7 H7BC 108.5 . . ?
C8 C7 H7BD 108.5 . . ?
C8 C7 H7AA 127.0 . . ?
C8 C7 H7AB 78.4 . . ?
C8A C7 H7BC 84.0 . . ?
C8A C7 H7BD 138.1 . . ?
C8A C7 H7AA 110.7 . . ?
C8A C7 H7AB 110.7 . . ?
C8A C7 C8 32(4) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 115(2) . . ?
C7 C8 C9A 98(3) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C9 C8 C9A 29(4) . . ?
C9A C8 H8A 137.6 . . ?
C9A C8 H8B 93.5 . . ?
C8A C8 C7 73(3) . . ?
C8A C8 H8A 143.0 . . ?
C8A C8 H8B 42.6 . . ?
C8A C8 C9 103(7) . . ?
C8A C8 C9A 76(8) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C8A 25(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C10 C9 C8A 86(4) . . ?
C9A C9 C8 77(9) . . ?
C9A C9 H9A 145.4 . . ?
C9A C9 H9B 101.3 . . ?
C9A C9 C10 42(7) . . ?
C9A C9 C8A 53(9) . . ?
C9A C9 C10A 88(7) . . ?
C8A C9 H9A 122.7 . . ?
C8A C9 H9B 118.0 . . ?
C10A C9 C8 114(5) . . ?
C10A C9 H9A 57.7 . . ?
C10A C9 H9B 136.1 . . ?
C10A C9 C10 54(5) . . ?
C10A C9 C8A 102(4) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115(3) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9A C10 C9 29(5) . . ?
C9A C10 H10A 125.7 . . ?
C9A C10 H10B 79.9 . . ?
C9A C10 C11 120(6) . . ?
C9A C10 C10A 80(6) . . ?
C10A C10 C9 55(4) . . ?
C10A C10 H10A 98.5 . . ?
C10A C10 H10B 153.2 . . ?
C10A C10 C11 68(4) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 115(4) . . ?
C10 C11 C10A 50(4) . . ?
C10 C11 C12A 146(6) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C12 C11 C10A 152(6) . . ?
C12 C11 C12A 74(6) . . ?
C10A C11 H11A 65.2 . . ?
C10A C11 H11B 99.4 . . ?
C10A C11 C12A 106(6) . . ?
C11A C11 C10 112(5) . . ?
C11A C11 H11A 50.2 . . ?
C11A C11 H11B 58.8 . . ?
C11A C11 C12 133(6) . . ?
C11A C11 C10A 66(5) . . ?
C11A C11 C12A 65(5) . . ?
C12A C11 H11A 41.2 . . ?
C12A C11 H11B 98.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 C12A 55(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12A C12 H12A 126.7 . . ?
C12A C12 H12B 123.8 . . ?
C12A C12 H12C 54.4 . . ?
C8 C9A H9AA 85.2 . . ?
C8 C9A H9AB 137.4 . . ?
C8 C9A C8A 31(4) . . ?
C9 C9A C8 75(10) . . ?
C9 C9A C10 109(9) . . ?
C9 C9A H9AA 55.3 . . ?
C9 C9A H9AB 146.3 . . ?
C9 C9A C8A 104(10) . . ?
C9 C9A C10A 60(6) . . ?
C10 C9A C8 147(8) . . ?
C10 C9A H9AA 124.4 . . ?
C10 C9A H9AB 52.7 . . ?
C10 C9A C8A 126(9) . . ?
C10 C9A C10A 57(6) . . ?
H9AA C9A H9AB 108.0 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C10A C9A C8 103(7) . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A C8A 111(7) . . ?
C7 C8A C9 97(5) . . ?
C7 C8A C9A 98(5) . . ?
C7 C8A H8AA 112.2 . . ?
C7 C8A H8AB 112.2 . . ?
C8 C8A C7 74(3) . . ?
C8 C8A C9 52(6) . . ?
C8 C8A C9A 74(9) . . ?
C8 C8A H8AA 60.1 . . ?
C8 C8A H8AB 169.9 . . ?
C9 C8A H8AA 91.7 . . ?
C9 C8A H8AB 132.4 . . ?
C9A C8A C9 23(4) . . ?
C9A C8A H8AA 112.2 . . ?
C9A C8A H8AB 112.2 . . ?
H8AA C8A H8AB 109.8 . . ?
C9 C10A C11 123(6) . . ?
C9 C10A C9A 31(5) . . ?
C9 C10A H10C 77.8 . . ?
C9 C10A H10D 114.6 . . ?
C9 C10A C11A 132(6) . . ?
C10 C10A C9 71(4) . . ?
C10 C10A C11 63(5) . . ?
C10 C10A C9A 44(5) . . ?
C10 C10A H10C 145.6 . . ?
C10 C10A H10D 73.8 . . ?
C10 C10A C11A 103(6) . . ?
C11 C10A H10C 151.3 . . ?
C11 C10A H10D 82.2 . . ?
C9A C10A C11 93(6) . . ?
C9A C10A H10C 108.7 . . ?
C9A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
C11A C10A C11 43(5) . . ?
C11A C10A C9A 114(3) . . ?
C11A C10A H10C 108.7 . . ?
C11A C10A H10D 108.7 . . ?
C11 C11A C10A 71(6) . . ?
C11 C11A H11C 178.6 . . ?
C11 C11A H11D 71.2 . . ?
C11 C11A C12A 72(8) . . ?
C10A C11A H11C 109.0 . . ?
C10A C11A H11D 109.0 . . ?
C10A C11A C12A 113(3) . . ?
H11C C11A H11D 107.8 . . ?
C12A C11A H11C 109.0 . . ?
C12A C11A H11D 109.0 . . ?
C11 C12A C12 51(5) . . ?
C11 C12A H12D 125.0 . . ?
C11 C12A H12E 123.8 . . ?
C11 C12A H12F 66.7 . . ?
C12 C12A H12D 101.8 . . ?
C12 C12A H12E 133.1 . . ?
C12 C12A H12F 24.9 . . ?
C11A C12A C11 43(5) . . ?
C11A C12A C12 91(9) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

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
N1' C7' C8' C9' -65(3) . . . . ?
N3' C4' C5' C6' 0(2) . . . . ?
N4' C4' C5' C6' -178.9(17) . . . . ?
C2' N1' C6' C5' 4(3) . . . . ?
C2' N1' C7' C8' 101(2) . . . . ?
C2' N3' C4' N4' -175.2(19) . . . . ?
C2' N3' C4' C5' 5(3) . . . . ?
C4' N3' C2' O2' 176(2) . . . . ?
C4' N3' C2' N1' -6(3) . . . . ?
C4' C5' C6' N1' -5(3) . . . . ?
C6' N1' C2' O2' 180(2) . . . . ?
C6' N1' C2' N3' 1(3) . . . . ?
C6' N1' C7' C8' -85(2) . . . . ?
C7' N1' C2' O2' -6(3) . . . . ?
C7' N1' C2' N3' 176.3(18) . . . . ?
C7' N1' C6' C5' -170.6(19) . . . . ?
C7' C8' C9' C10' 180(2) . . . . ?
C8' C9' C10' C11' 73(5) . . . . ?
C9' C10' C11' C12' 177(4) . . . . ?
N1 C7 C8 C9 -176(2) . . . . ?
N1 C7 C8 C9A -151(4) . . . . ?
N1 C7 C8 C8A -79(8) . . . . ?
N1 C7 C8A C8 113(6) . . . . ?
N1 C7 C8A C9 160(3) . . . . ?
N1 C7 C8A C9A -177(6) . . . . ?
N3 C4 C5 C6 0(2) . . . . ?
N4 C4 C5 C6 -177.6(17) . . . . ?
C2 N1 C6 C5 -1(3) . . . . ?
C2 N1 C7 C8 -88(2) . . . . ?
C2 N1 C7 C8A -121(5) . . . . ?
C2 N3 C4 N4 179.7(16) . . . . ?
C2 N3 C4 C5 2(2) . . . . ?
C4 N3 C2 O2 176.7(16) . . . . ?
C4 N3 C2 N1 -3(2) . . . . ?
C4 C5 C6 N1 0(3) . . . . ?
C6 N1 C2 O2 -177.4(16) . . . . ?
C6 N1 C2 N3 3(2) . . . . ?
C6 N1 C7 C8 96(2) . . . . ?
C6 N1 C7 C8A 62(5) . . . . ?
C7 N1 C2 O2 6(2) . . . . ?
C7 N1 C2 N3 -173.8(13) . . . . ?
C7 N1 C6 C5 175.4(16) . . . . ?
C7 C8 C9 C10 84(4) . . . . ?
C7 C8 C9 C9A 60(7) . . . . ?
C7 C8 C9 C8A 78(4) . . . . ?
C7 C8 C9 C10A 142(6) . . . . ?
C7 C8 C9A C9 -127(6) . . . . ?
C7 C8 C9A C10 132(16) . . . . ?
C7 C8 C9A C8A 70(3) . . . . ?
C7 C8 C9A C10A 179(5) . . . . ?
C7 C8 C8A C9 -112(3) . . . . ?
C7 C8 C8A C9A -103(4) . . . . ?
C8 C7 C8A C9 47(5) . . . . ?
C8 C7 C8A C9A 70(8) . . . . ?
C8 C9 C10 C11 71(4) . . . . ?
C8 C9 C10 C9A -36(11) . . . . ?
C8 C9 C10 C10A 105(6) . . . . ?
C8 C9 C9A C10 146(9) . . . . ?
C8 C9 C9A C8A 9(4) . . . . ?
C8 C9 C9A C10A 116(5) . . . . ?
C8 C9 C10A C10 -99(5) . . . . ?
C8 C9 C10A C11 -63(11) . . . . ?
C8 C9 C10A C9A -74(10) . . . . ?
C8 C9 C10A C11A -8(13) . . . . ?
C8 C9A C8A C7 -71(3) . . . . ?
C8 C9A C8A C9 18(8) . . . . ?
C8 C9A C10A C9 63(9) . . . . ?
C8 C9A C10A C10 -151(10) . . . . ?
C8 C9A C10A C11 -107(7) . . . . ?
C8 C9A C10A C11A -68(10) . . . . ?
C9 C8 C9A C10 -101(16) . . . . ?
C9 C8 C9A C8A -162(8) . . . . ?
C9 C8 C9A C10A -54(6) . . . . ?
C9 C8 C8A C7 112(3) . . . . ?
C9 C8 C8A C9A 9(4) . . . . ?
C9 C10 C11 C12 -178(4) . . . . ?
C9 C10 C11 C10A 30(5) . . . . ?
C9 C10 C11 C11A 6(8) . . . . ?
C9 C10 C11 C12A 84(11) . . . . ?
C9 C10 C9A C8 91(18) . . . . ?
C9 C10 C9A C8A 124(16) . . . . ?
C9 C10 C9A C10A 32(11) . . . . ?
C9 C10 C10A C11 -147(5) . . . . ?
C9 C10 C10A C9A -18(7) . . . . ?
C9 C10 C10A C11A -130(7) . . . . ?
C9 C9A C8A C7 -88(9) . . . . ?
C9 C9A C8A C8 -18(8) . . . . ?
C9 C9A C10A C10 145(13) . . . . ?
C9 C9A C10A C11 -171(11) . . . . ?
C9 C9A C10A C11A -132(11) . . . . ?
C9 C10A C11A C11 -98(11) . . . . ?
C9 C10A C11A C12A -158(12) . . . . ?
C10 C9 C9A C8 -146(9) . . . . ?
C10 C9 C9A C8A -137(11) . . . . ?
C10 C9 C9A C10A -30(10) . . . . ?
C10 C9 C10A C11 36(7) . . . . ?
C10 C9 C10A C9A 25(9) . . . . ?
C10 C9 C10A C11A 90(10) . . . . ?
C10 C11 C12 C12A -144(7) . . . . ?
C10 C11 C10A C9 -39(7) . . . . ?
C10 C11 C10A C9A -33(5) . . . . ?
C10 C11 C10A C11A -156(6) . . . . ?
C10 C11 C11A C10A 19(5) . . . . ?
C10 C11 C11A C12A 143(7) . . . . ?
C10 C11 C12A C12 111(9) . . . . ?
C10 C11 C12A C11A -93(10) . . . . ?
C10 C9A C8A C7 145(9) . . . . ?
C10 C9A C8A C8 -144(10) . . . . ?
C10 C9A C8A C9 -127(12) . . . . ?
C10 C9A C10A C9 -145(13) . . . . ?
C10 C9A C10A C11 44(6) . . . . ?
C10 C9A C10A C11A 83(10) . . . . ?
C10 C10A C11A C11 -22(6) . . . . ?
C10 C10A C11A C12A -82(11) . . . . ?
C11 C10 C9A C8 2(19) . . . . ?
C11 C10 C9A C9 -88(11) . . . . ?
C11 C10 C9A C8A 36(12) . . . . ?
C11 C10 C9A C10A -57(6) . . . . ?
C11 C10 C10A C9 147(5) . . . . ?
C11 C10 C10A C9A 128(6) . . . . ?
C11 C10 C10A C11A 17(4) . . . . ?
C11 C12 C12A C11A -16(4) . . . . ?
C11 C10A C11A C12A -60(9) . . . . ?
C11 C11A C12A C12 18(6) . . . . ?
C12 C11 C10A C9 -104(12) . . . . ?
C12 C11 C10A C10 -65(11) . . . . ?
C12 C11 C10A C9A -98(11) . . . . ?
C12 C11 C10A C11A 139(13) . . . . ?
C12 C11 C11A C10A -155(8) . . . . ?
C12 C11 C11A C12A -32(10) . . . . ?
C12 C11 C12A C11A 157(8) . . . . ?
C9A C8 C9 C10 24(6) . . . . ?
C9A C8 C9 C8A 18(8) . . . . ?
C9A C8 C9 C10A 82(7) . . . . ?
C9A C8 C8A C7 103(4) . . . . ?
C9A C8 C8A C9 -9(4) . . . . ?
C9A C9 C10 C11 107(11) . . . . ?
C9A C9 C10 C10A 141(13) . . . . ?
C9A C9 C10A C10 -25(9) . . . . ?
C9A C9 C10A C11 11(13) . . . . ?
C9A C9 C10A C11A 66(13) . . . . ?
C9A C10 C11 C12 -145(7) . . . . ?
C9A C10 C11 C10A 63(7) . . . . ?
C9A C10 C11 C11A 39(10) . . . . ?
C9A C10 C11 C12A 117(12) . . . . ?
C9A C10 C10A C9 18(7) . . . . ?
C9A C10 C10A C11 -128(6) . . . . ?
C9A C10 C10A C11A -112(7) . . . . ?
C9A C10A C11A C11 -66(9) . . . . ?
C9A C10A C11A C12A -126(12) . . . . ?
C8A C7 C8 C9 -97(8) . . . . ?
C8A C7 C8 C9A -72(8) . . . . ?
C8A C8 C9 C10 6(5) . . . . ?
C8A C8 C9 C9A -18(8) . . . . ?
C8A C8 C9 C10A 64(7) . . . . ?
C8A C8 C9A C9 162(8) . . . . ?
C8A C8 C9A C10 61(16) . . . . ?
C8A C8 C9A C10A 109(6) . . . . ?
C8A C9 C10 C11 74(4) . . . . ?
C8A C9 C10 C9A -33(11) . . . . ?
C8A C9 C10 C10A 108(6) . . . . ?
C8A C9 C9A C8 -9(4) . . . . ?
C8A C9 C9A C10 137(11) . . . . ?
C8A C9 C9A C10A 106(6) . . . . ?
C8A C9 C10A C10 -76(5) . . . . ?
C8A C9 C10A C11 -40(10) . . . . ?
C8A C9 C10A C9A -51(9) . . . . ?
C8A C9 C10A C11A 15(13) . . . . ?
C8A C9A C10A C9 95(12) . . . . ?
C8A C9A C10A C10 -120(11) . . . . ?
C8A C9A C10A C11 -76(10) . . . . ?
C8A C9A C10A C11A -37(13) . . . . ?
C10A C9 C10 C11 -34(6) . . . . ?
C10A C9 C10 C9A -141(13) . . . . ?
C10A C9 C9A C8 -116(5) . . . . ?
C10A C9 C9A C10 30(10) . . . . ?
C10A C9 C9A C8A -106(6) . . . . ?
C10A C10 C11 C12 152(6) . . . . ?
C10A C10 C11 C11A -24(6) . . . . ?
C10A C10 C11 C12A 54(11) . . . . ?
C10A C10 C9A C8 59(16) . . . . ?
C10A C10 C9A C9 -32(11) . . . . ?
C10A C10 C9A C8A 93(10) . . . . ?
C10A C11 C12 C12A -95(12) . . . . ?
C10A C11 C11A C12A 123(5) . . . . ?
C10A C11 C12A C12 150(6) . . . . ?
C10A C11 C12A C11A -53(5) . . . . ?
C10A C9A C8A C7 -152(8) . . . . ?
C10A C9A C8A C8 -81(8) . . . . ?
C10A C9A C8A C9 -63(8) . . . . ?
C10A C11A C12A C11 59(8) . . . . ?
C10A C11A C12A C12 77(10) . . . . ?
C11A C11 C12 C12A 30(9) . . . . ?
C11A C11 C10A C9 118(10) . . . . ?
C11A C11 C10A C10 156(6) . . . . ?
C11A C11 C10A C9A 123(7) . . . . ?
C11A C11 C12A C12 -157(8) . . . . ?
C12A C11 C10A C9 170(10) . . . . ?
C12A C11 C10A C10 -152(7) . . . . ?
C12A C11 C10A C9A 176(8) . . . . ?
C12A C11 C10A C11A 52(5) . . . . ?
C12A C11 C11A C10A -123(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


