# 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_ag_ag_530_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2056822'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 Au Cl3 N2 O'
_chemical_formula_sum            'C21 H24 Au Cl3 N2 O'
_chemical_formula_weight         623.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3572(9)
_cell_length_b                   13.6260(15)
_cell_length_c                   9.7363(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.369(2)
_cell_angle_gamma                90
_cell_volume                     1090.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    7.127
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16650
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruke ApexII with microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6198
_reflns_number_total             6551
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 2751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      0.774
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C16(H16), C19(H19)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.01762(2) 0.29194(2) 0.77710(2) 0.01354(4) Uani 1 1 d . . . . .
Cl1 Cl 0.14794(17) 0.14860(8) 0.85063(16) 0.0284(3) Uani 1 1 d . . . . .
Cl2 Cl -0.23369(15) 0.21618(9) 0.76913(14) 0.0221(2) Uani 1 1 d . . . . .
Cl3 Cl -0.10592(16) 0.44023(9) 0.72479(17) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.2816(5) 0.5580(3) 0.9767(4) 0.0322(9) Uani 1 1 d . . . . .
H1 H 0.188009 0.552455 0.928537 0.048 Uiso 1 1 calc GR . . . .
N1 N 0.3409(5) 0.3780(3) 0.8899(4) 0.0152(8) Uani 1 1 d . . . . .
N2 N 0.2972(5) 0.3633(3) 0.6617(4) 0.0161(8) Uani 1 1 d . . . . .
C1 C 0.3006(6) 0.4898(3) 1.0874(6) 0.0201(10) Uani 1 1 d . . . . .
H1A H 0.205484 0.495902 1.136144 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4567(7) 0.5046(4) 1.1946(7) 0.0294(13) Uani 1 1 d . . . . .
H2A H 0.539812 0.539767 1.152704 0.035 Uiso 1 1 calc R . . . .
H2B H 0.434824 0.542232 1.276234 0.035 Uiso 1 1 calc R . . . .
C3 C 0.3058(6) 0.3830(3) 1.0315(5) 0.0154(9) Uani 1 1 d . . . . .
H3 H 0.198009 0.351290 1.032141 0.018 Uiso 1 1 calc R . . . .
C4 C 0.4325(7) 0.3333(4) 1.1406(7) 0.0175(12) Uani 1 1 d . . . . .
C5 C 0.4681(8) 0.2334(4) 1.1547(8) 0.0247(14) Uani 1 1 d . . . . .
H5 H 0.415516 0.187374 1.088375 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5820(9) 0.2033(4) 1.2679(7) 0.0316(14) Uani 1 1 d . . . . .
H6 H 0.608953 0.135653 1.278607 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6578(7) 0.2701(4) 1.3662(6) 0.0291(14) Uani 1 1 d . . . . .
H7 H 0.733273 0.247717 1.444798 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6232(7) 0.3704(4) 1.3498(6) 0.0246(11) Uani 1 1 d . . . . .
H8 H 0.675840 0.416539 1.416153 0.030 Uiso 1 1 calc R . . . .
C9 C 0.5120(7) 0.4013(4) 1.2363(6) 0.0186(10) Uani 1 1 d . . . . .
C10 C 0.4955(6) 0.4124(4) 0.8534(6) 0.0219(10) Uani 1 1 d . . . . .
H10A H 0.587427 0.370064 0.895846 0.026 Uiso 1 1 calc R . . . .
H10B H 0.518919 0.480996 0.884051 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4638(6) 0.4044(4) 0.6934(5) 0.0196(10) Uani 1 1 d . . . . .
H11A H 0.468925 0.469603 0.649445 0.024 Uiso 1 1 calc R . . . .
H11B H 0.543262 0.360034 0.661156 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2377(6) 0.3518(3) 0.7789(5) 0.0147(9) Uani 1 1 d . . . . .
C13 C 0.2087(6) 0.3483(3) 0.5215(6) 0.0163(10) Uani 1 1 d . . . . .
C14 C 0.2099(7) 0.2544(4) 0.4619(6) 0.0205(11) Uani 1 1 d . . . . .
C15 C 0.3109(8) 0.1713(4) 0.5326(7) 0.0300(13) Uani 1 1 d . . . . .
H15A H 0.426501 0.186183 0.537411 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.283564 0.110766 0.479115 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.288447 0.162724 0.627220 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.1136(7) 0.2407(4) 0.3287(6) 0.0255(12) Uani 1 1 d . . . . .
H16 H 0.110532 0.177857 0.285932 0.031 Uiso 1 1 calc R . . . .
C17 C 0.0240(6) 0.3161(4) 0.2592(5) 0.0257(14) Uani 1 1 d . . . . .
C18 C -0.0844(7) 0.3010(7) 0.1193(5) 0.0348(14) Uani 1 1 d . . . . .
H18A H -0.070301 0.234041 0.086607 0.052 Uiso 1 1 calc GR . . . .
H18B H -0.055254 0.348112 0.051926 0.052 Uiso 1 1 calc GR . . . .
H18C H -0.198129 0.310862 0.128576 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.0335(6) 0.4096(4) 0.3198(6) 0.0240(11) Uani 1 1 d . . . . .
H19 H -0.024930 0.462398 0.270422 0.029 Uiso 1 1 calc R . . . .
C20 C 0.1268(6) 0.4267(3) 0.4510(5) 0.0190(10) Uani 1 1 d . . . . .
C21 C 0.1397(7) 0.5300(3) 0.5092(6) 0.0283(12) Uani 1 1 d . . . . .
H21A H 0.151567 0.527412 0.611146 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.041103 0.566783 0.470461 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.234653 0.562621 0.483743 0.043 Uiso 1 1 calc GR . . . .


_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 2.2876(13) . ?
Au1 Cl2 2.3290(12) . ?
Au1 Cl3 2.2845(12) . ?
Au1 C12 2.009(5) . ?
O1 H1 0.8400 . ?
O1 C1 1.410(6) . ?
N1 C3 1.462(6) . ?
N1 C10 1.477(6) . ?
N1 C12 1.305(6) . ?
N2 C11 1.481(6) . ?
N2 C12 1.334(6) . ?
N2 C13 1.445(7) . ?
C1 H1A 1.0000 . ?
C1 C2 1.531(8) . ?
C1 C3 1.557(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.514(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.517(8) . ?
C4 C5 1.394(7) . ?
C4 C9 1.394(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.536(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.404(6) . ?
C13 C20 1.384(7) . ?
C14 C15 1.503(7) . ?
C14 C16 1.411(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.376(8) . ?
C17 C18 1.508(7) . ?
C17 C19 1.400(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(8) . ?
C20 C21 1.513(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 Cl2 90.44(5) . . ?
Cl3 Au1 Cl1 174.61(6) . . ?
Cl3 Au1 Cl2 90.91(5) . . ?
C12 Au1 Cl1 87.72(13) . . ?
C12 Au1 Cl2 177.26(13) . . ?
C12 Au1 Cl3 91.10(13) . . ?
C1 O1 H1 109.5 . . ?
C3 N1 C10 123.0(4) . . ?
C12 N1 C3 125.4(4) . . ?
C12 N1 C10 111.3(4) . . ?
C12 N2 C11 110.3(4) . . ?
C12 N2 C13 125.8(4) . . ?
C13 N2 C11 123.6(4) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 C2 113.5(4) . . ?
O1 C1 C3 110.8(4) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 C3 106.7(4) . . ?
C3 C1 H1A 108.6 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C9 C2 C1 104.0(4) . . ?
C9 C2 H2A 111.0 . . ?
C9 C2 H2B 111.0 . . ?
N1 C3 C1 113.3(4) . . ?
N1 C3 H3 108.6 . . ?
N1 C3 C4 114.0(4) . . ?
C1 C3 H3 108.6 . . ?
C4 C3 C1 103.4(4) . . ?
C4 C3 H3 108.6 . . ?
C5 C4 C3 127.9(6) . . ?
C9 C4 C3 111.1(5) . . ?
C9 C4 C5 121.0(7) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(7) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C2 110.7(5) . . ?
C8 C9 C2 129.0(5) . . ?
C8 C9 C4 120.4(5) . . ?
N1 C10 H10A 111.2 . . ?
N1 C10 H10B 111.2 . . ?
N1 C10 C11 102.9(4) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
N2 C11 C10 102.8(4) . . ?
N2 C11 H11A 111.2 . . ?
N2 C11 H11B 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
N1 C12 Au1 125.9(3) . . ?
N1 C12 N2 112.6(4) . . ?
N2 C12 Au1 121.5(4) . . ?
C14 C13 N2 118.6(5) . . ?
C20 C13 N2 118.8(4) . . ?
C20 C13 C14 122.6(5) . . ?
C13 C14 C15 122.8(5) . . ?
C13 C14 C16 117.1(5) . . ?
C16 C14 C15 120.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 119.2 . . ?
C17 C16 C14 121.5(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 C19 119.2(5) . . ?
C19 C17 C18 119.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 119.4 . . ?
C20 C19 C17 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C13 C20 C19 118.1(5) . . ?
C13 C20 C21 122.5(5) . . ?
C19 C20 C21 119.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_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_ag_ag_533
_database_code_depnum_ccdc_archive 'CCDC 2056825'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Au Cl N2 O'
_chemical_formula_sum            'C20 H24 Au Cl N2 O'
_chemical_formula_weight         540.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4305(2)
_cell_length_b                   14.1308(4)
_cell_length_c                   9.2329(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.9010(10)
_cell_angle_gamma                90
_cell_volume                     989.43(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    7.579
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruke ApexII with microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5661
_reflns_number_total             6119
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 2541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      0.932
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C17(H17), C20(H20), C19(H19), C9(H9), C18(H18)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.67908(2) 0.56307(2) 0.48910(2) 0.02067(5) Uani 1 1 d . . . . .
Cl1 Cl 0.89276(17) 0.60518(11) 0.73680(15) 0.0314(3) Uani 1 1 d . . . . .
C10 C 0.4888(6) 0.5315(4) 0.2746(6) 0.0250(11) Uani 1 1 d . . . . .
N2 N 0.4872(5) 0.5453(5) 0.1320(5) 0.0319(16) Uani 1 1 d . . . . .
C13 C 0.6440(6) 0.5654(8) 0.1062(5) 0.0308(10) Uani 1 1 d . . . . .
H13 H 0.739705 0.584044 0.213235 0.037 Uiso 1 1 calc R . . . .
C15 C 0.7047(8) 0.4773(5) 0.0565(7) 0.0320(14) Uani 1 1 d . . . . .
C7 C 0.3316(8) 0.3693(4) 0.4329(7) 0.0309(12) Uani 1 1 d . . . . .
N1 N 0.3353(6) 0.4950(4) 0.2547(5) 0.0282(10) Uani 1 1 d . . . . .
O1 O 0.7681(7) 0.6835(4) -0.0038(6) 0.0444(12) Uani 1 1 d . . . . .
H1 H 0.794479 0.649472 -0.064602 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.2026(8) 0.5230(5) 0.4387(7) 0.0280(13) Uani 1 1 d . . . . .
C5 C 0.1631(10) 0.6227(5) 0.3833(10) 0.0414(17) Uani 1 1 d . . . . .
H5A H 0.270731 0.653405 0.391083 0.062 Uiso 1 1 calc GR . . . .
H5B H 0.119139 0.656542 0.451105 0.062 Uiso 1 1 calc GR . . . .
H5C H 0.073258 0.623881 0.271175 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.2914(7) 0.4626(4) 0.3796(6) 0.0245(11) Uani 1 1 d . . . . .
C11 C 0.2137(8) 0.4806(6) 0.0841(6) 0.0472(19) Uani 1 1 d . . . . .
H11A H 0.105958 0.519475 0.051946 0.057 Uiso 1 1 calc R . . . .
H11B H 0.179894 0.413192 0.061180 0.057 Uiso 1 1 calc R . . . .
C2 C 0.1731(8) 0.3919(5) 0.5954(7) 0.0343(13) Uani 1 1 d . . . . .
C16 C 0.6634(9) 0.4547(5) -0.1049(7) 0.0378(14) Uani 1 1 d . . . . .
H16 H 0.595010 0.497385 -0.188411 0.045 Uiso 1 1 calc R . . . .
C12 C 0.3242(7) 0.5132(7) -0.0009(6) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.346629 0.460393 -0.059924 0.066 Uiso 1 1 calc R . . . .
H12B H 0.265372 0.565414 -0.077052 0.066 Uiso 1 1 calc R . . . .
C14 C 0.6112(10) 0.6507(5) -0.0047(8) 0.0382(15) Uani 1 1 d . . . . .
H14A H 0.527913 0.632827 -0.115771 0.046 Uiso 1 1 calc R . . . .
H14B H 0.556463 0.702166 0.030841 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1456(7) 0.4861(4) 0.5475(7) 0.0301(12) Uani 1 1 d . . . . .
H3 H 0.086164 0.526323 0.590171 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7216(9) 0.3707(5) -0.1427(9) 0.0471(17) Uani 1 1 d . . . . .
H17 H 0.693769 0.356853 -0.251890 0.057 Uiso 1 1 calc R . . . .
C20 C 0.8032(8) 0.4118(5) 0.1730(8) 0.0400(15) Uani 1 1 d . . . . .
H20 H 0.833329 0.425286 0.282706 0.048 Uiso 1 1 calc R . . . .
C19 C 0.8588(10) 0.3274(6) 0.1346(10) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.924153 0.283443 0.217139 0.067 Uiso 1 1 calc R . . . .
C8 C 0.4396(10) 0.3071(5) 0.3769(9) 0.0473(17) Uani 1 1 d . . . . .
H8A H 0.373126 0.294741 0.261359 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.465297 0.247126 0.435966 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.550371 0.339183 0.397030 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.2691(9) 0.3362(4) 0.5405(7) 0.0376(14) Uani 1 1 d . . . . .
H9 H 0.293799 0.272713 0.577383 0.045 Uiso 1 1 calc R . . . .
C1 C 0.0885(12) 0.3527(6) 0.6975(9) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.041162 0.404848 0.736785 0.090 Uiso 1 1 calc GR . . . .
H1B H 0.176934 0.318157 0.789303 0.090 Uiso 1 1 calc GR . . . .
H1C H -0.007452 0.309629 0.632478 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.8191(9) 0.3070(6) -0.0245(10) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.858856 0.249781 -0.051609 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2870(13) . ?
Au1 C10 1.980(5) . ?
C10 N2 1.325(6) . ?
C10 N1 1.329(6) . ?
N2 C13 1.469(6) . ?
N2 C12 1.458(7) . ?
C13 H13 1.0000 . ?
C13 C15 1.492(12) . ?
C13 C14 1.527(11) . ?
C15 C16 1.411(9) . ?
C15 C20 1.387(9) . ?
C7 C6 1.396(8) . ?
C7 C8 1.510(9) . ?
C7 C9 1.394(9) . ?
N1 C6 1.432(6) . ?
N1 C11 1.470(7) . ?
O1 H1 0.8400 . ?
O1 C14 1.398(9) . ?
C4 C5 1.486(9) . ?
C4 C6 1.393(8) . ?
C4 C3 1.391(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(7) . ?
C2 C3 1.389(9) . ?
C2 C9 1.375(9) . ?
C2 C1 1.514(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.375(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 H18 0.9500 . ?

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
C10 Au1 Cl1 177.61(16) . . ?
N2 C10 Au1 127.8(4) . . ?
N2 C10 N1 109.5(4) . . ?
N1 C10 Au1 122.7(4) . . ?
C10 N2 C13 124.7(4) . . ?
C10 N2 C12 112.7(4) . . ?
C12 N2 C13 120.5(4) . . ?
N2 C13 H13 106.6 . . ?
N2 C13 C15 110.0(8) . . ?
N2 C13 C14 110.4(6) . . ?
C15 C13 H13 106.6 . . ?
C15 C13 C14 116.0(4) . . ?
C14 C13 H13 106.6 . . ?
C16 C15 C13 123.7(6) . . ?
C20 C15 C13 119.2(6) . . ?
C20 C15 C16 117.1(6) . . ?
C6 C7 C8 121.3(6) . . ?
C9 C7 C6 117.3(6) . . ?
C9 C7 C8 121.4(6) . . ?
C10 N1 C6 126.2(4) . . ?
C10 N1 C11 112.5(4) . . ?
C6 N1 C11 121.0(4) . . ?
C14 O1 H1 109.5 . . ?
C6 C4 C5 121.6(6) . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 C6 117.9(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.5(5) . . ?
C4 C6 C7 122.0(5) . . ?
C4 C6 N1 119.5(5) . . ?
N1 C11 H11A 111.3 . . ?
N1 C11 H11B 111.3 . . ?
N1 C11 C12 102.3(4) . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.3 . . ?
C12 C11 H11B 111.3 . . ?
C3 C2 C1 119.4(6) . . ?
C9 C2 C3 118.3(5) . . ?
C9 C2 C1 122.2(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
N2 C12 C11 102.9(4) . . ?
N2 C12 H12A 111.2 . . ?
N2 C12 H12B 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
O1 C14 C13 111.3(6) . . ?
O1 C14 H14A 109.4 . . ?
O1 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.2(7) . . ?
C19 C20 H20 118.9 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 118.7 . . ?
C2 C9 C7 122.5(6) . . ?
C2 C9 H9 118.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?

_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_ag_ag_531_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2056823'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 Au Cl3 N2 O'
_chemical_formula_sum            'C17 H26 Au Cl3 N2 O'
_chemical_formula_weight         577.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   15.7581(17)
_cell_length_b                   15.7581(17)
_cell_length_c                   15.4225(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3316.6(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    7.022
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.584
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruke ApexII with microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5873
_reflns_number_total             6722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 2538 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.939
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C14(H14A,H14B,
 H14C), C3(H3A,H3B,H3C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.58043(2) -0.01605(2) 0.43212(3) 0.01922(6) Uani 1 1 d . . . . .
Cl2 Cl 0.54172(17) -0.12047(15) 0.31363(13) 0.0374(5) Uani 1 1 d . . . . .
Cl3 Cl 0.43195(16) -0.11851(15) 0.49076(15) 0.0417(5) Uani 1 1 d . . . . .
Cl1 Cl 0.72544(15) 0.09285(15) 0.36907(14) 0.0395(5) Uani 1 1 d . . . . .
O1 O 0.6788(4) 0.3504(4) 0.4742(4) 0.0345(13) Uani 1 1 d . . . . .
H1 H 0.733112 0.356494 0.487988 0.052 Uiso 1 1 calc GR . . . .
N2 N 0.6038(5) 0.1490(4) 0.5417(4) 0.0219(13) Uani 1 1 d . . . . .
N1 N 0.6650(4) 0.0656(4) 0.6036(4) 0.0246(12) Uani 1 1 d . . . . .
C5 C 0.6241(5) 0.2630(5) 0.4263(5) 0.0279(15) Uani 1 1 d . . . . .
H5A H 0.669970 0.245382 0.398902 0.033 Uiso 1 1 calc R . . . .
H5B H 0.588707 0.275220 0.379316 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6429(5) 0.2014(5) 0.6248(4) 0.0218(15) Uani 1 1 d . . . . .
H6A H 0.589689 0.197150 0.661985 0.026 Uiso 1 1 calc R . . . .
H6B H 0.691781 0.271231 0.614857 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6188(5) 0.0737(5) 0.5349(4) 0.0192(14) Uani 1 1 d . . . . .
C10 C 0.7678(6) -0.0096(6) 0.6048(5) 0.0315(17) Uani 1 1 d . . . . .
C1 C 0.4018(6) 0.0983(6) 0.5750(5) 0.0276(16) Uani 1 1 d . . . . .
H1A H 0.351678 0.108035 0.603406 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.436928 0.082568 0.618784 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.370553 0.044317 0.533397 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.6904(6) 0.1471(6) 0.6655(5) 0.0302(18) Uani 1 1 d . . . . .
H7A H 0.762235 0.190093 0.670280 0.036 Uiso 1 1 calc R . . . .
H7B H 0.662940 0.121843 0.723732 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6782(6) -0.0157(6) 0.6247(4) 0.0271(17) Uani 1 1 d . . . . .
C2 C 0.4740(5) 0.1919(5) 0.5276(5) 0.0245(15) Uani 1 1 d . . . . .
H2 H 0.508298 0.245217 0.571322 0.029 Uiso 1 1 calc R . . . .
C11 C 0.8487(7) 0.0783(7) 0.5591(6) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.822022 0.093923 0.508091 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.899610 0.063679 0.540925 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.877119 0.134500 0.598719 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.5140(7) -0.0938(7) 0.7053(6) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.531571 -0.046225 0.752434 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.467097 -0.159447 0.726637 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.484195 -0.076411 0.657745 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.7238(9) -0.2502(8) 0.6995(7) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.774410 -0.249180 0.661784 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.663188 -0.313303 0.693500 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.746046 -0.241145 0.759877 0.086 Uiso 1 1 calc GR . . . .
C16 C 0.6054(6) -0.0927(5) 0.6726(5) 0.0264(16) Uani 1 1 d . . . . .
C3 C 0.4176(6) 0.2215(6) 0.4657(5) 0.0317(18) Uani 1 1 d . . . . .
H3A H 0.395609 0.177601 0.415433 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.460450 0.289063 0.446304 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.360619 0.216832 0.495741 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.7807(7) -0.0890(7) 0.6298(5) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.840104 -0.087957 0.616680 0.048 Uiso 1 1 calc R . . . .
C13 C 0.7053(8) -0.1690(7) 0.6739(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.6206(7) -0.1697(6) 0.6946(5) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.570694 -0.224445 0.724914 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5504(5) 0.1767(5) 0.4801(4) 0.0215(15) Uani 1 1 d . . . . .
H4 H 0.514192 0.120295 0.439592 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl2 2.3271(19) . ?
Au1 Cl3 2.263(2) . ?
Au1 Cl1 2.278(2) . ?
Au1 C8 2.005(7) . ?
O1 H1 0.8400 . ?
O1 C5 1.414(9) . ?
N2 C6 1.482(8) . ?
N2 C8 1.325(9) . ?
N2 C4 1.473(9) . ?
N1 C8 1.327(9) . ?
N1 C7 1.485(9) . ?
N1 C9 1.435(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.519(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(10) . ?
C10 C9 1.400(11) . ?
C10 C11 1.508(12) . ?
C10 C12 1.418(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C16 1.394(11) . ?
C2 H2 1.0000 . ?
C2 C3 1.527(10) . ?
C2 C4 1.526(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.518(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.502(12) . ?
C16 C15 1.392(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.402(13) . ?
C13 C15 1.366(13) . ?
C15 H15 0.9500 . ?
C4 H4 1.0000 . ?

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
Cl3 Au1 Cl2 89.85(8) . . ?
Cl3 Au1 Cl1 176.15(10) . . ?
Cl1 Au1 Cl2 90.40(8) . . ?
C8 Au1 Cl2 177.7(2) . . ?
C8 Au1 Cl3 91.5(2) . . ?
C8 Au1 Cl1 88.3(2) . . ?
C5 O1 H1 109.5 . . ?
C8 N2 C6 111.0(6) . . ?
C8 N2 C4 126.8(6) . . ?
C4 N2 C6 122.2(6) . . ?
C8 N1 C7 110.8(6) . . ?
C8 N1 C9 126.8(6) . . ?
C9 N1 C7 121.9(6) . . ?
O1 C5 H5A 108.7 . . ?
O1 C5 H5B 108.7 . . ?
O1 C5 C4 114.1(7) . . ?
H5A C5 H5B 107.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
N2 C6 H6A 111.1 . . ?
N2 C6 H6B 111.1 . . ?
N2 C6 C7 103.1(5) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
N2 C8 Au1 124.7(5) . . ?
N2 C8 N1 111.9(6) . . ?
N1 C8 Au1 123.4(5) . . ?
C9 C10 C11 121.8(7) . . ?
C9 C10 C12 117.7(8) . . ?
C12 C10 C11 120.6(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C7 C6 103.0(5) . . ?
N1 C7 H7A 111.2 . . ?
N1 C7 H7B 111.2 . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C10 C9 N1 118.7(7) . . ?
C16 C9 N1 118.3(7) . . ?
C16 C9 C10 122.6(7) . . ?
C1 C2 H2 108.5 . . ?
C1 C2 C3 109.2(6) . . ?
C1 C2 C4 110.1(6) . . ?
C3 C2 H2 108.5 . . ?
C4 C2 H2 108.5 . . ?
C4 C2 C3 111.9(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C9 C16 C17 123.3(7) . . ?
C15 C16 C9 117.5(8) . . ?
C15 C16 C17 119.1(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C12 H12 120.2 . . ?
C13 C12 C10 119.6(8) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 117.1(9) . . ?
C15 C13 C14 122.5(9) . . ?
C15 C13 C12 120.4(8) . . ?
C16 C15 H15 119.0 . . ?
C13 C15 C16 121.9(8) . . ?
C13 C15 H15 119.0 . . ?
N2 C4 C5 108.9(6) . . ?
N2 C4 C2 110.5(6) . . ?
N2 C4 H4 107.2 . . ?
C5 C4 C2 115.6(6) . . ?
C5 C4 H4 107.2 . . ?
C2 C4 H4 107.2 . . ?

_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_ao_hjf_viii_96_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2056946'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Au Cl3 N2 O)'
_chemical_formula_sum            'C40 H48 Au2 Cl6 N4 O2'
_chemical_formula_weight         1223.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3792(5)
_cell_length_b                   15.8615(10)
_cell_length_c                   8.5517(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.7410(10)
_cell_angle_gamma                90
_cell_volume                     1069.78(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    7.263
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1676 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.5846.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.024
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5033
_reflns_number_total             5567
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.080
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 2259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.049
_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)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C14(H14a,H14b), C3(H3a,H3b)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C20(H20), C6(H6), C8(H8), C19(H19), C17(H17)
2.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 -0.55688(3) -0.44833(4) -0.51636(3) 0.02743(9) Uani 1 1 d . . . . .
Cl1 Cl -0.8455(3) -0.42070(16) -0.6314(4) 0.0478(7) Uani 1 1 d . . . . .
Cl2 Cl -0.5138(3) -0.39327(17) -0.7439(3) 0.0464(6) Uani 1 1 d . . . . .
N1 N -0.1916(9) -0.4190(5) -0.3388(10) 0.0326(16) Uani 1 1 d . . . . .
Cl3 Cl -0.5968(3) -0.51108(19) -0.2928(3) 0.0494(6) Uani 1 1 d . . . . .
C4 C -0.2181(10) -0.3383(5) -0.2737(11) 0.0306(17) Uani 1 1 d . . . . .
C1 C -0.3017(9) -0.4738(5) -0.4198(11) 0.0285(19) Uani 1 1 d . . . . .
N2 N -0.2417(8) -0.5459(4) -0.4494(9) 0.0312(15) Uani 1 1 d . . . . .
C16 C -0.2240(13) -0.6096(7) -0.7574(13) 0.044(2) Uani 1 1 d . . . . .
H16 H -0.201748 -0.551415 -0.733372 0.053 Uiso 1 1 calc R U . . .
C9 C -0.2113(11) -0.2646(6) -0.3597(14) 0.040(2) Uani 1 1 d . . . . .
C18 C -0.2235(15) -0.7285(8) -0.9289(12) 0.055(3) Uani 1 1 d . . . . .
H18 H -0.199068 -0.751752 -1.020684 0.065 Uiso 1 1 calc R U . . .
C15 C -0.2910(10) -0.6588(5) -0.6590(11) 0.0293(17) Uani 1 1 d . . . . .
O1 O -0.1598(10) -0.7177(5) -0.3047(9) 0.0447(18) Uani 1 1 d . . . . .
H1 H -0.164479 -0.770372 -0.314497 0.067 Uiso 1 1 calc R U . . .
C2 C -0.0187(9) -0.4535(10) -0.2961(12) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.039653 -0.455161 -0.174331 0.049 Uiso 1 1 calc R U . . .
H2B H 0.050241 -0.420423 -0.348036 0.049 Uiso 1 1 calc R U . . .
C20 C -0.3228(12) -0.7433(6) -0.6997(11) 0.0352(19) Uani 1 1 d . . . . .
H20 H -0.366602 -0.778189 -0.633370 0.042 Uiso 1 1 calc R U . . .
C14 C -0.3243(13) -0.6836(6) -0.3747(13) 0.037(2) Uani 1 1 d . . . . .
H14A H -0.354597 -0.653360 -0.287308 0.044 Uiso 1 1 calc R U . . .
H14B H -0.406536 -0.730104 -0.416160 0.044 Uiso 1 1 calc R U . . .
C13 C -0.3382(11) -0.6231(6) -0.5167(11) 0.0304(17) Uani 1 1 d . . . . .
H13 H -0.460104 -0.606138 -0.563908 0.037 Uiso 1 1 calc R U . . .
C10 C -0.2255(15) -0.4150(8) -0.0143(14) 0.055(3) Uani 1 1 d . . . . .
H10A H -0.266215 -0.463495 -0.088111 0.082 Uiso 1 1 calc R U . . .
H10B H -0.296840 -0.407591 0.054955 0.082 Uiso 1 1 calc R U . . .
H10C H -0.107991 -0.424876 0.056970 0.082 Uiso 1 1 calc R U . . .
C6 C -0.2540(13) -0.2586(8) -0.0511(14) 0.051(3) Uani 1 1 d . . . . .
H6 H -0.268351 -0.255832 0.054291 0.062 Uiso 1 1 calc R U . . .
C8 C -0.2301(14) -0.1875(6) -0.2864(16) 0.043(3) Uani 1 1 d . . . . .
H8 H -0.226503 -0.136451 -0.343108 0.052 Uiso 1 1 calc R U . . .
C7 C -0.2533(14) -0.1842(7) -0.1364(17) 0.056(3) Uani 1 1 d . . . . .
C11 C -0.2788(19) -0.1000(10) -0.063(2) 0.085(5) Uani 1 1 d . . . . .
H11A H -0.393222 -0.078933 -0.122364 0.128 Uiso 1 1 calc R U . . .
H11B H -0.195011 -0.059346 -0.073636 0.128 Uiso 1 1 calc R U . . .
H11C H -0.264491 -0.107432 0.054893 0.128 Uiso 1 1 calc R U . . .
C5 C -0.2340(12) -0.3378(7) -0.1155(13) 0.041(2) Uani 1 1 d . . . . .
C12 C -0.1708(14) -0.2636(7) -0.5136(15) 0.050(3) Uani 1 1 d . . . . .
H12A H -0.057289 -0.239785 -0.491338 0.075 Uiso 1 1 calc R U . . .
H12B H -0.254239 -0.228980 -0.596854 0.075 Uiso 1 1 calc R U . . .
H12C H -0.173707 -0.321251 -0.555579 0.075 Uiso 1 1 calc R U . . .
C19 C -0.2913(14) -0.7780(7) -0.8372(12) 0.045(2) Uani 1 1 d . . . . .
H19 H -0.317053 -0.835419 -0.866252 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1904(17) -0.6454(8) -0.8885(15) 0.058(3) Uani 1 1 d . . . . .
H17 H -0.142870 -0.611530 -0.953243 0.070 Uiso 1 1 calc R U . . .
C3 C -0.0540(11) -0.5431(7) -0.3700(16) 0.049(3) Uani 1 1 d . . . . .
H3A H 0.002745 -0.552277 -0.453021 0.059 Uiso 1 1 calc R U . . .
H3B H -0.014304 -0.586317 -0.281796 0.059 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 Cl1 2.324(2) . ?
Au1 Cl2 2.270(2) . ?
Au1 Cl3 2.278(2) . ?
Au1 C1 2.055(7) . ?
N1 C4 1.443(11) . ?
N1 C1 1.286(11) . ?
N1 C2 1.475(11) . ?
C4 C9 1.392(14) . ?
C4 C5 1.404(13) . ?
C1 N2 1.308(10) . ?
N2 C13 1.473(11) . ?
N2 C3 1.489(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(13) . ?
C16 C17 1.367(16) . ?
C9 C8 1.406(14) . ?
C9 C12 1.467(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(16) . ?
C18 C17 1.368(19) . ?
C15 C20 1.389(13) . ?
C15 C13 1.511(12) . ?
O1 H1 0.8400 . ?
O1 C14 1.412(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.542(18) . ?
C20 H20 0.9500 . ?
C20 C19 1.402(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.520(13) . ?
C13 H13 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.488(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(18) . ?
C6 C5 1.404(16) . ?
C8 H8 0.9500 . ?
C8 C7 1.362(18) . ?
C7 C11 1.521(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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 90.50(10) . . ?
Cl2 Au1 Cl3 176.68(11) . . ?
Cl3 Au1 Cl1 90.62(9) . . ?
C1 Au1 Cl1 178.7(2) . . ?
C1 Au1 Cl2 88.6(2) . . ?
C1 Au1 Cl3 90.3(2) . . ?
C4 N1 C2 120.0(8) . . ?
C1 N1 C4 129.2(7) . . ?
C1 N1 C2 110.4(8) . . ?
C9 C4 N1 120.2(8) . . ?
C9 C4 C5 122.5(9) . . ?
C5 C4 N1 117.0(8) . . ?
N1 C1 Au1 122.9(6) . . ?
N1 C1 N2 116.3(7) . . ?
N2 C1 Au1 120.7(6) . . ?
C1 N2 C13 127.3(7) . . ?
C1 N2 C3 107.5(7) . . ?
C13 N2 C3 124.0(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(10) . . ?
C4 C9 C8 117.6(10) . . ?
C4 C9 C12 123.1(9) . . ?
C8 C9 C12 119.0(10) . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.9(10) . . ?
C17 C18 H18 120.1 . . ?
C16 C15 C13 123.0(8) . . ?
C20 C15 C16 118.1(9) . . ?
C20 C15 C13 118.9(8) . . ?
C14 O1 H1 109.5 . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.8(7) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C15 C20 H20 119.5 . . ?
C15 C20 C19 120.9(9) . . ?
C19 C20 H20 119.5 . . ?
O1 C14 H14A 109.1 . . ?
O1 C14 H14B 109.1 . . ?
O1 C14 C13 112.4(7) . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
N2 C13 C15 111.5(7) . . ?
N2 C13 C14 109.2(7) . . ?
N2 C13 H13 106.5 . . ?
C15 C13 C14 115.9(7) . . ?
C15 C13 H13 106.5 . . ?
C14 C13 H13 106.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
C7 C6 H6 118.9 . . ?
C7 C6 C5 122.2(10) . . ?
C5 C6 H6 118.9 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(11) . . ?
C7 C8 H8 119.1 . . ?
C6 C7 C11 120.2(13) . . ?
C8 C7 C6 119.2(10) . . ?
C8 C7 C11 120.6(13) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C5 C10 123.7(9) . . ?
C4 C5 C6 116.5(10) . . ?
C6 C5 C10 119.8(10) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 C20 119.4(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C16 C17 C18 121.8(11) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N2 C3 C2 104.0(7) . . ?
N2 C3 H3A 111.0 . . ?
N2 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?

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 C1 N2 C13 -14.6(12) . . . . ?
Au1 C1 N2 C3 177.3(7) . . . . ?
N1 C4 C9 C8 -177.0(8) . . . . ?
N1 C4 C9 C12 -2.6(13) . . . . ?
N1 C4 C5 C10 -0.2(14) . . . . ?
N1 C4 C5 C6 177.9(8) . . . . ?
N1 C1 N2 C13 170.3(8) . . . . ?
N1 C1 N2 C3 2.2(11) . . . . ?
N1 C2 C3 N2 1.9(11) . . . . ?
C4 N1 C1 Au1 11.9(13) . . . . ?
C4 N1 C1 N2 -173.2(8) . . . . ?
C4 N1 C2 C3 172.3(9) . . . . ?
C4 C9 C8 C7 0.3(15) . . . . ?
C1 N1 C4 C9 -100.0(11) . . . . ?
C1 N1 C4 C5 86.0(12) . . . . ?
C1 N1 C2 C3 -0.8(11) . . . . ?
C1 N2 C13 C15 130.7(9) . . . . ?
C1 N2 C13 C14 -99.9(10) . . . . ?
C1 N2 C3 C2 -2.4(11) . . . . ?
C16 C15 C20 C19 -1.1(14) . . . . ?
C16 C15 C13 N2 -24.8(12) . . . . ?
C16 C15 C13 C14 -150.6(9) . . . . ?
C9 C4 C5 C10 -174.1(9) . . . . ?
C9 C4 C5 C6 4.0(13) . . . . ?
C9 C8 C7 C6 1.8(16) . . . . ?
C9 C8 C7 C11 -178.1(10) . . . . ?
C15 C16 C17 C18 1.2(18) . . . . ?
C15 C20 C19 C18 2.1(15) . . . . ?
O1 C14 C13 N2 -69.9(9) . . . . ?
O1 C14 C13 C15 57.1(11) . . . . ?
C2 N1 C4 C9 88.4(11) . . . . ?
C2 N1 C4 C5 -85.6(10) . . . . ?
C2 N1 C1 Au1 -175.8(6) . . . . ?
C2 N1 C1 N2 -0.9(11) . . . . ?
C20 C15 C13 N2 158.3(8) . . . . ?
C20 C15 C13 C14 32.6(12) . . . . ?
C13 N2 C3 C2 -171.1(8) . . . . ?
C13 C15 C20 C19 175.9(8) . . . . ?
C7 C6 C5 C4 -1.8(14) . . . . ?
C7 C6 C5 C10 176.4(10) . . . . ?
C5 C4 C9 C8 -3.3(13) . . . . ?
C5 C4 C9 C12 171.1(9) . . . . ?
C5 C6 C7 C8 -1.0(16) . . . . ?
C5 C6 C7 C11 178.8(11) . . . . ?
C12 C9 C8 C7 -174.3(10) . . . . ?
C19 C18 C17 C16 -0.1(18) . . . . ?
C17 C16 C15 C20 -0.5(15) . . . . ?
C17 C16 C15 C13 -177.4(10) . . . . ?
C17 C18 C19 C20 -1.5(16) . . . . ?
C3 N2 C13 C15 -63.0(11) . . . . ?
C3 N2 C13 C14 66.4(11) . . . . ?

_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_ag_ag_534
_database_code_depnum_ccdc_archive 'CCDC 2056827'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 Au Cl N2 O'
_chemical_formula_sum            'C21 H24 Au Cl N2 O'
_chemical_formula_weight         552.84
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.526(12)
_cell_length_b                   8.886(5)
_cell_length_c                   11.161(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.890(9)
_cell_angle_gamma                90
_cell_volume                     2028(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    7.397
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3956
_reflns_number_total             4995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.548
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.858
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.78214(2) 0.51438(10) 0.50164(3) 0.02424(13) Uani 1 1 d . . . . .
Cl1 Cl 0.87651(14) 0.4778(4) 0.4090(3) 0.0333(10) Uani 1 1 d . . . . .
O1 O 0.5486(5) 0.7797(12) 0.3836(10) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.563856 0.809959 0.451632 0.049 Uiso 1 1 calc GR . . . .
N1 N 0.6930(4) 0.5495(11) 0.6960(8) 0.026(3) Uani 1 1 d . . . . .
N2 N 0.6405(5) 0.5795(11) 0.5196(9) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.9019(7) 0.4238(17) 1.0570(12) 0.042(4) Uani 1 1 d . . . . .
H1A H 0.890173 0.456261 1.136221 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.941010 0.478195 1.036592 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.910864 0.315416 1.058548 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.8459(7) 0.4569(18) 0.9636(11) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.8010(7) 0.3475(16) 0.9258(11) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.804535 0.250810 0.962119 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8385(8) 0.6005(18) 0.9129(13) 0.033(4) Uani 1 1 d . . . . .
H4 H 0.868757 0.676949 0.939079 0.040 Uiso 1 1 calc R . . . .
C5 C 0.7887(7) 0.6349(17) 0.8260(12) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.7802(7) 0.7927(16) 0.7782(14) 0.042(4) Uani 1 1 d . . . . .
H6A H 0.810339 0.860245 0.824997 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.735132 0.825666 0.784737 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.789759 0.794797 0.693620 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.7455(5) 0.518(3) 0.7881(8) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.7509(7) 0.3737(17) 0.8365(11) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.7047(8) 0.2472(17) 0.7897(13) 0.046(4) Uani 1 1 d . . . . .
H9A H 0.713407 0.156676 0.838601 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.711834 0.225197 0.705783 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.659271 0.278905 0.794776 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.6998(6) 0.5481(13) 0.5766(10) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.6269(6) 0.5918(16) 0.7229(11) 0.034(3) Uani 1 1 d . . . . .
H11A H 0.625449 0.697181 0.751292 0.041 Uiso 1 1 calc R . . . .
H11B H 0.610521 0.524544 0.784362 0.041 Uiso 1 1 calc R . . . .
C12 C 0.5878(6) 0.5728(16) 0.6027(10) 0.033(3) Uani 1 1 d . . . . .
H12A H 0.564664 0.474959 0.597298 0.039 Uiso 1 1 calc R . . . .
H12B H 0.555768 0.655296 0.587105 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6277(6) 0.5676(13) 0.3881(10) 0.025(3) Uani 1 1 d . . . . .
H14 H 0.670585 0.547735 0.354874 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5819(6) 0.4450(15) 0.3432(11) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.5474(5) 0.490(2) 0.2349(10) 0.031(4) Uani 1 1 d . . . . .
C17 C 0.5676(7) 0.6497(17) 0.2033(12) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.529298 0.710163 0.172480 0.046 Uiso 1 1 calc R . . . .
H17B H 0.599915 0.648329 0.142244 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5983(6) 0.7125(17) 0.3246(12) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.633579 0.786818 0.311368 0.036 Uiso 1 1 calc R . . . .
C19 C 0.5720(9) 0.3030(18) 0.3880(17) 0.041(4) Uani 1 1 d . . . . .
H19 H 0.595358 0.271898 0.460997 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5281(9) 0.205(2) 0.327(2) 0.060(6) Uani 1 1 d . . . . .
H20 H 0.521815 0.106843 0.357485 0.072 Uiso 1 1 calc R . . . .
C21 C 0.4935(8) 0.252(2) 0.2216(17) 0.061(5) Uani 1 1 d . . . . .
H21 H 0.462508 0.185381 0.181346 0.073 Uiso 1 1 calc R . . . .
C22 C 0.5031(7) 0.392(2) 0.1739(14) 0.053(5) Uani 1 1 d . . . . .
H22 H 0.479939 0.421545 0.100376 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.295(3) . ?
Au1 C10 1.972(12) . ?
O1 H1 0.8400 . ?
O1 C18 1.394(17) . ?
N1 C7 1.452(13) . ?
N1 C10 1.352(14) . ?
N1 C11 1.463(15) . ?
N2 C10 1.354(15) . ?
N2 C12 1.486(15) . ?
N2 C14 1.472(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(18) . ?
C2 C3 1.380(19) . ?
C2 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C8 1.389(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 C6 1.50(2) . ?
C5 C7 1.41(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.39(3) . ?
C8 C9 1.533(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.498(16) . ?
C14 C18 1.565(17) . ?
C15 C16 1.407(17) . ?
C15 C19 1.38(2) . ?
C16 C17 1.53(2) . ?
C16 C22 1.39(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.548(17) . ?
C18 H18 1.0000 . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.38(2) . ?
C22 H22 0.9500 . ?

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
C10 Au1 Cl1 178.3(3) . . ?
C18 O1 H1 109.5 . . ?
C7 N1 C11 123.4(9) . . ?
C10 N1 C7 124.2(9) . . ?
C10 N1 C11 112.3(9) . . ?
C10 N2 C12 111.8(9) . . ?
C10 N2 C14 122.1(10) . . ?
C14 N2 C12 122.8(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.4(13) . . ?
C3 C2 C4 118.2(13) . . ?
C4 C2 C1 120.4(13) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C8 122.4(13) . . ?
C8 C3 H3 118.8 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.3(14) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 120.7(13) . . ?
C4 C5 C7 117.1(14) . . ?
C7 C5 C6 122.1(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 N1 118.7(18) . . ?
C8 C7 N1 118.9(16) . . ?
C8 C7 C5 122.4(11) . . ?
C3 C8 C7 117.6(12) . . ?
C3 C8 C9 121.4(13) . . ?
C7 C8 C9 121.0(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 Au1 125.8(8) . . ?
N1 C10 N2 107.3(10) . . ?
N2 C10 Au1 126.9(8) . . ?
N1 C11 H11A 111.2 . . ?
N1 C11 H11B 111.2 . . ?
N1 C11 C12 102.8(9) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
N2 C12 C11 101.0(9) . . ?
N2 C12 H12A 111.6 . . ?
N2 C12 H12B 111.6 . . ?
C11 C12 H12A 111.6 . . ?
C11 C12 H12B 111.6 . . ?
H12A C12 H12B 109.4 . . ?
N2 C14 H14 107.1 . . ?
N2 C14 C15 116.1(10) . . ?
N2 C14 C18 114.9(10) . . ?
C15 C14 H14 107.1 . . ?
C15 C14 C18 103.9(10) . . ?
C18 C14 H14 107.1 . . ?
C16 C15 C14 109.6(12) . . ?
C19 C15 C14 130.7(12) . . ?
C19 C15 C16 119.6(14) . . ?
C15 C16 C17 109.7(12) . . ?
C22 C16 C15 120.0(17) . . ?
C22 C16 C17 130.3(13) . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C16 C17 C18 103.4(10) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
O1 C18 C14 114.0(12) . . ?
O1 C18 C17 107.9(11) . . ?
O1 C18 H18 110.8 . . ?
C14 C18 H18 110.8 . . ?
C17 C18 C14 102.2(11) . . ?
C17 C18 H18 110.8 . . ?
C15 C19 H19 119.8 . . ?
C15 C19 C20 120.3(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(16) . . ?
C22 C21 H21 119.4 . . ?
C16 C22 H22 120.4 . . ?
C21 C22 C16 119.2(16) . . ?
C21 C22 H22 120.4 . . ?

_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_ao_hjf_viii_87_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2056945'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 Au Cl N2 O'
_chemical_formula_sum            'C18 H20 Au Cl N2 O'
_chemical_formula_weight         512.78
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2937(11)
_cell_length_b                   9.0157(12)
_cell_length_c                   13.7482(18)
_cell_angle_alpha                73.077(2)
_cell_angle_beta                 75.363(2)
_cell_angle_gamma                64.382(2)
_cell_volume                     877.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.586
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    8.543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1848 before and 0.1124 after correction. The Ratio of minimum to maximum transmission is 0.6438. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_min         2.562
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.024
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6631
_reflns_number_total             7470
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Flack x determined using 3030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      0.965
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3.a Ternary CH refined with riding coordinates:
 C11A(H11A), C11B(H11B)
3.b Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C4B(H4BA,H4BB), C2A(H2AA,
 H2AB), C18A(H18C,H18D), C3A(H3AA,H3AB), C18B(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C6A(H6A), C16A(H16A), C13A(H13A),
 C16B(H16B), C13B(H13B), C15B(H15B), C14B(H14B), C6B(H6B), C9B(H9B), C7B(H7B),
 C10B(H10B), C17B(H17B), C15A(H15A), C14A(H14A), C8B(H8B), C17A(H17A)
3.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_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
Au1B Au 0.62854(4) 0.37239(4) 0.62233(3) 0.0199(2) Uani 1 1 d . . . . .
Au1A Au 0.51997(5) 0.63230(5) 1.38809(3) 0.0222(2) Uani 1 1 d . . . . .
Cl1A Cl 0.2694(9) 0.8513(9) 1.4449(6) 0.0383(16) Uani 1 1 d . . . . .
Cl1B Cl 0.8880(8) 0.1649(8) 0.5686(5) 0.0288(14) Uani 1 1 d . . . . .
C1B C 0.401(4) 0.548(3) 0.6697(19) 0.031(6) Uani 1 1 d . . . . .
N2B N 0.239(2) 0.543(2) 0.6955(15) 0.022(4) Uani 1 1 d . . . . .
C4A C 0.961(3) 0.557(3) 1.3262(19) 0.033(5) Uani 1 1 d . . . . .
H4AA H 1.050638 0.498928 1.374516 0.039 Uiso 1 1 calc R U . . .
H4AB H 0.855826 0.644379 1.357640 0.039 Uiso 1 1 calc R U . . .
N2A N 0.726(2) 0.309(2) 1.3246(16) 0.029(4) Uani 1 1 d . . . . .
C7A C 1.221(3) 0.806(3) 1.139(3) 0.056(8) Uani 1 1 d . . . . .
H7A H 1.280783 0.873210 1.142604 0.067 Uiso 1 1 calc R U . . .
C8A C 1.207(3) 0.793(3) 1.043(2) 0.048(7) Uani 1 1 d . U . . .
H8A H 1.268073 0.840667 0.982036 0.058 Uiso 1 1 calc R U . . .
C11A C 0.565(2) 0.270(3) 1.3416(17) 0.028(4) Uani 1 1 d . . . . .
H11A H 0.460324 0.380108 1.345402 0.033 Uiso 1 1 calc R U . . .
C3B C 0.097(3) 0.702(2) 0.7182(19) 0.031(5) Uani 1 1 d . . . . .
H3BA H 0.020459 0.682633 0.784908 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.018914 0.760554 0.663437 0.037 Uiso 1 1 calc R U . . .
O1A O 0.7033(19) 0.0021(16) 1.4642(10) 0.055(3) Uani 1 1 d . . . . .
H1A H 0.782422 0.022190 1.479849 0.083 Uiso 1 1 calc R U . . .
C2B C 0.204(3) 0.801(2) 0.7217(19) 0.029(5) Uani 1 1 d . . . . .
H2BA H 0.162482 0.914353 0.676734 0.035 Uiso 1 1 calc R U . . .
H2BB H 0.193601 0.812777 0.792712 0.035 Uiso 1 1 calc R U . . .
C9A C 1.103(3) 0.707(3) 1.034(2) 0.040(6) Uani 1 1 d . . . . .
H9A H 1.089070 0.697431 0.970247 0.047 Uiso 1 1 calc R U . . .
O1B O 0.1795(16) 0.5169(18) 0.5064(8) 0.050(3) Uani 1 1 d . . . . .
H1B H 0.282990 0.442363 0.495438 0.075 Uiso 1 1 calc R U . . .
C5A C 1.043(3) 0.639(3) 1.2271(18) 0.027(5) Uani 1 1 d . . . . .
C10A C 1.022(3) 0.637(3) 1.129(2) 0.035(5) Uani 1 1 d . . . . .
H10A H 0.945976 0.584554 1.126945 0.042 Uiso 1 1 calc R U . . .
N1B N 0.390(2) 0.698(2) 0.6840(15) 0.024(4) Uani 1 1 d . . . . .
C4B C 0.533(3) 0.758(3) 0.6573(16) 0.029(5) Uani 1 1 d . . . . .
H4BA H 0.496498 0.867097 0.607571 0.034 Uiso 1 1 calc R U . . .
H4BB H 0.641966 0.677141 0.623872 0.034 Uiso 1 1 calc R U . . .
C2A C 1.032(2) 0.270(2) 1.2926(15) 0.024(4) Uani 1 1 d . . . . .
H2AA H 1.103326 0.206102 1.349824 0.029 Uiso 1 1 calc R U . . .
H2AB H 1.114760 0.278613 1.227280 0.029 Uiso 1 1 calc R U . . .
C18A C 0.544(2) 0.155(2) 1.4489(12) 0.040(4) Uani 1 1 d . . . . .
H18C H 0.520205 0.217502 1.502998 0.048 Uiso 1 1 calc R U . . .
H18D H 0.438883 0.126149 1.455985 0.048 Uiso 1 1 calc R U . . .
C3A C 0.907(3) 0.188(3) 1.2876(19) 0.031(5) Uani 1 1 d . . . . .
H3AA H 0.914358 0.178323 1.216481 0.037 Uiso 1 1 calc R U . . .
H3AB H 0.936529 0.074738 1.333132 0.037 Uiso 1 1 calc R U . . .
C6A C 1.149(3) 0.725(3) 1.228(2) 0.037(6) Uani 1 1 d . . . . .
H6A H 1.171197 0.726298 1.292222 0.045 Uiso 1 1 calc R U . . .
C16A C 0.563(3) 0.006(2) 1.1696(16) 0.037(5) Uani 1 1 d . . . . .
H16A H 0.579534 -0.106563 1.173355 0.044 Uiso 1 1 calc R U . . .
N1A N 0.902(2) 0.436(2) 1.3103(15) 0.024(4) Uani 1 1 d . . . . .
C18B C 0.086(2) 0.460(2) 0.6053(11) 0.044(4) Uani 1 1 d . . . . .
H18A H 0.059953 0.364219 0.601585 0.052 Uiso 1 1 calc R U . . .
H18B H -0.030362 0.551751 0.621770 0.052 Uiso 1 1 calc R U . . .
C13A C 0.499(3) 0.335(3) 1.1606(17) 0.032(5) Uani 1 1 d . . . . .
H13A H 0.481301 0.447974 1.155647 0.038 Uiso 1 1 calc R U . . .
C16B C -0.083(3) 0.190(3) 0.896(2) 0.041(6) Uani 1 1 d . . . . .
H16B H -0.168094 0.142284 0.900872 0.049 Uiso 1 1 calc R U . . .
C1A C 0.732(2) 0.441(2) 1.3366(15) 0.012(4) Uani 1 1 d . . . . .
C12B C 0.111(3) 0.333(3) 0.7952(18) 0.023(4) Uani 1 1 d . . . . .
C13B C 0.152(3) 0.339(3) 0.8831(18) 0.033(5) Uani 1 1 d . . . . .
H13B H 0.232725 0.390030 0.880131 0.039 Uiso 1 1 calc R U . . .
C15B C -0.037(3) 0.200(3) 0.983(2) 0.045(6) Uani 1 1 d . . . . .
H15B H -0.086659 0.155079 1.049057 0.054 Uiso 1 1 calc R U . . .
C14B C 0.077(3) 0.272(3) 0.975(2) 0.042(6) Uani 1 1 d . . . . .
H14B H 0.106128 0.277127 1.036092 0.051 Uiso 1 1 calc R U . . .
C5B C 0.577(3) 0.781(3) 0.7519(18) 0.025(5) Uani 1 1 d . . . . .
C6B C 0.628(3) 0.650(3) 0.8345(17) 0.028(4) Uani 1 1 d . . . . .
H6B H 0.632487 0.543753 0.832740 0.034 Uiso 1 1 calc R U . . .
C9B C 0.639(3) 0.946(3) 0.835(2) 0.042(6) Uani 1 1 d . . . . .
H9B H 0.645004 1.049251 0.833320 0.051 Uiso 1 1 calc R U . . .
C7B C 0.671(3) 0.667(3) 0.9188(19) 0.036(5) Uani 1 1 d . . . . .
H7B H 0.696238 0.576490 0.976915 0.043 Uiso 1 1 calc R U . . .
C10B C 0.592(3) 0.929(3) 0.752(2) 0.032(5) Uani 1 1 d . . . . .
H10B H 0.568784 1.018874 0.693352 0.039 Uiso 1 1 calc R U . . .
C17B C -0.002(3) 0.251(3) 0.8007(18) 0.027(5) Uani 1 1 d . . . . .
H17B H -0.023252 0.237989 0.739592 0.033 Uiso 1 1 calc R U . . .
C15A C 0.511(3) 0.130(3) 1.0818(18) 0.042(5) Uani 1 1 d . . . . .
H15A H 0.499153 0.101072 1.023581 0.050 Uiso 1 1 calc R U . . .
C11B C 0.202(3) 0.404(3) 0.6897(16) 0.023(4) Uani 1 1 d . . . . .
H11B H 0.319602 0.312767 0.670674 0.027 Uiso 1 1 calc R U . . .
C14A C 0.478(3) 0.294(3) 1.0798(18) 0.035(5) Uani 1 1 d . . . . .
H14A H 0.438989 0.378761 1.020903 0.043 Uiso 1 1 calc R U . . .
C8B C 0.678(3) 0.822(3) 0.9180(18) 0.039(5) Uani 1 1 d . . . . .
H8B H 0.709298 0.836923 0.975218 0.047 Uiso 1 1 calc R U . . .
C12A C 0.547(3) 0.217(3) 1.2529(18) 0.025(5) Uani 1 1 d . . . . .
C17A C 0.591(3) 0.049(3) 1.251(2) 0.038(6) Uani 1 1 d . . . . .
H17A H 0.641194 -0.037242 1.307208 0.045 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
Au1B Cl1B 2.279(6) . ?
Au1B C1B 1.97(3) . ?
Au1A Cl1A 2.314(7) . ?
Au1A C1A 2.009(17) . ?
C1B N2B 1.32(3) . ?
C1B N1B 1.39(3) . ?
N2B C3B 1.47(2) . ?
N2B C11B 1.44(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.50(3) . ?
C4A N1A 1.46(3) . ?
N2A C11A 1.46(2) . ?
N2A C3A 1.49(3) . ?
N2A C1A 1.27(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.40(4) . ?
C7A C6A 1.37(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.43(4) . ?
C11A H11A 1.0000 . ?
C11A C18A 1.56(3) . ?
C11A C12A 1.49(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.53(2) . ?
O1A H1A 0.8400 . ?
O1A C18A 1.44(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N1B 1.46(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.41(3) . ?
O1B H1B 0.8400 . ?
O1B C18B 1.456(17) . ?
C5A C10A 1.41(4) . ?
C5A C6A 1.40(3) . ?
C10A H10A 0.9500 . ?
N1B C4B 1.43(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.53(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.53(2) . ?
C2A N1A 1.46(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C6A H6A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.40(3) . ?
C16A C17A 1.39(3) . ?
N1A C1A 1.35(2) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C11B 1.53(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.34(3) . ?
C13A C12A 1.42(3) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.39(4) . ?
C16B C17B 1.39(3) . ?
C12B C13B 1.36(3) . ?
C12B C17B 1.39(3) . ?
C12B C11B 1.55(3) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.35(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.32(4) . ?
C14B H14B 0.9500 . ?
C5B C6B 1.37(3) . ?
C5B C10B 1.39(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.36(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.36(3) . ?
C9B C8B 1.34(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.42(3) . ?
C10B H10B 0.9500 . ?
C17B H17B 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.37(3) . ?
C11B H11B 1.0000 . ?
C14A H14A 0.9500 . ?
C8B H8B 0.9500 . ?
C12A C17A 1.40(3) . ?
C17A H17A 0.9500 . ?

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
C1B Au1B Cl1B 178.5(7) . . ?
C1A Au1A Cl1A 178.1(6) . . ?
N2B C1B Au1B 127.6(17) . . ?
N2B C1B N1B 109(2) . . ?
N1B C1B Au1B 123.7(17) . . ?
C1B N2B C3B 113.1(18) . . ?
C1B N2B C11B 123.4(19) . . ?
C11B N2B C3B 123.0(16) . . ?
H4AA C4A H4AB 107.9 . . ?
C5A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
N1A C4A H4AA 109.3 . . ?
N1A C4A H4AB 109.3 . . ?
N1A C4A C5A 112(2) . . ?
C11A N2A C3A 120.5(16) . . ?
C1A N2A C11A 127.2(17) . . ?
C1A N2A C3A 112.4(16) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C6A C7A C8A 121(3) . . ?
C7A C8A H8A 119.7 . . ?
C7A C8A C9A 121(2) . . ?
C9A C8A H8A 119.7 . . ?
N2A C11A H11A 105.0 . . ?
N2A C11A C18A 111.4(16) . . ?
N2A C11A C12A 113.4(18) . . ?
C18A C11A H11A 105.0 . . ?
C12A C11A H11A 105.0 . . ?
C12A C11A C18A 115.8(16) . . ?
N2B C3B H3BA 111.2 . . ?
N2B C3B H3BB 111.2 . . ?
N2B C3B C2B 102.8(16) . . ?
H3BA C3B H3BB 109.1 . . ?
C2B C3B H3BA 111.2 . . ?
C2B C3B H3BB 111.2 . . ?
C18A O1A H1A 109.5 . . ?
C3B C2B H2BA 111.1 . . ?
C3B C2B H2BB 111.1 . . ?
H2BA C2B H2BB 109.1 . . ?
N1B C2B C3B 103.1(17) . . ?
N1B C2B H2BA 111.1 . . ?
N1B C2B H2BB 111.1 . . ?
C8A C9A H9A 122.7 . . ?
C10A C9A C8A 115(2) . . ?
C10A C9A H9A 122.7 . . ?
C18B O1B H1B 109.5 . . ?
C10A C5A C4A 124(2) . . ?
C6A C5A C4A 120(2) . . ?
C6A C5A C10A 116(2) . . ?
C9A C10A H10A 117.1 . . ?
C5A C10A C9A 126(2) . . ?
C5A C10A H10A 117.1 . . ?
C1B N1B C2B 111.2(17) . . ?
C1B N1B C4B 126.3(19) . . ?
C4B N1B C2B 122.2(17) . . ?
N1B C4B H4BA 109.3 . . ?
N1B C4B H4BB 109.3 . . ?
N1B C4B C5B 111.4(17) . . ?
H4BA C4B H4BB 108.0 . . ?
C5B C4B H4BA 109.3 . . ?
C5B C4B H4BB 109.3 . . ?
H2AA C2A H2AB 109.3 . . ?
C3A C2A H2AA 111.4 . . ?
C3A C2A H2AB 111.4 . . ?
N1A C2A H2AA 111.4 . . ?
N1A C2A H2AB 111.4 . . ?
N1A C2A C3A 101.9(15) . . ?
C11A C18A H18C 109.1 . . ?
C11A C18A H18D 109.1 . . ?
O1A C18A C11A 112.3(14) . . ?
O1A C18A H18C 109.1 . . ?
O1A C18A H18D 109.1 . . ?
H18C C18A H18D 107.9 . . ?
N2A C3A C2A 101.9(17) . . ?
N2A C3A H3AA 111.4 . . ?
N2A C3A H3AB 111.4 . . ?
C2A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
H3AA C3A H3AB 109.3 . . ?
C7A C6A C5A 122(3) . . ?
C7A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C15A C16A H16A 120.5 . . ?
C17A C16A H16A 120.5 . . ?
C17A C16A C15A 119(2) . . ?
C4A N1A C2A 121.4(16) . . ?
C1A N1A C4A 125.0(18) . . ?
C1A N1A C2A 111.3(15) . . ?
O1B C18B H18A 109.6 . . ?
O1B C18B H18B 109.6 . . ?
O1B C18B C11B 110.4(13) . . ?
H18A C18B H18B 108.1 . . ?
C11B C18B H18A 109.6 . . ?
C11B C18B H18B 109.6 . . ?
C14A C13A H13A 118.5 . . ?
C14A C13A C12A 123(2) . . ?
C12A C13A H13A 118.5 . . ?
C15B C16B H16B 121.0 . . ?
C17B C16B H16B 121.0 . . ?
C17B C16B C15B 118(2) . . ?
N2A C1A Au1A 125.3(14) . . ?
N2A C1A N1A 110.9(17) . . ?
N1A C1A Au1A 123.9(15) . . ?
C13B C12B C17B 120(2) . . ?
C13B C12B C11B 119.2(18) . . ?
C17B C12B C11B 121(2) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B C12B 119(2) . . ?
C14B C13B H13B 120.4 . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B C16B 121(3) . . ?
C14B C15B H15B 119.7 . . ?
C13B C14B H14B 118.7 . . ?
C15B C14B C13B 123(3) . . ?
C15B C14B H14B 118.7 . . ?
C6B C5B C4B 121.8(18) . . ?
C6B C5B C10B 117(2) . . ?
C10B C5B C4B 121(2) . . ?
C5B C6B H6B 118.6 . . ?
C7B C6B C5B 122.8(19) . . ?
C7B C6B H6B 118.6 . . ?
C10B C9B H9B 118.8 . . ?
C8B C9B H9B 118.8 . . ?
C8B C9B C10B 122(2) . . ?
C6B C7B H7B 120.7 . . ?
C6B C7B C8B 119(2) . . ?
C8B C7B H7B 120.7 . . ?
C5B C10B H10B 119.8 . . ?
C9B C10B C5B 120(2) . . ?
C9B C10B H10B 119.8 . . ?
C16B C17B C12B 120(2) . . ?
C16B C17B H17B 120.1 . . ?
C12B C17B H17B 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A C16A 120(2) . . ?
C14A C15A H15A 120.1 . . ?
N2B C11B C18B 109.6(16) . . ?
N2B C11B C12B 111.2(18) . . ?
N2B C11B H11B 108.1 . . ?
C18B C11B C12B 111.6(14) . . ?
C18B C11B H11B 108.1 . . ?
C12B C11B H11B 108.1 . . ?
C13A C14A C15A 120(2) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C9B C8B C7B 118(2) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
C13A C12A C11A 120.8(18) . . ?
C17A C12A C11A 123(2) . . ?
C17A C12A C13A 116(2) . . ?
C16A C17A C12A 121(2) . . ?
C16A C17A H17A 119.3 . . ?
C12A C17A H17A 119.3 . . ?

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
Au1B C1B N2B C3B -174.7(17) . . . . ?
Au1B C1B N2B C11B -2(3) . . . . ?
Au1B C1B N1B C2B -178.7(16) . . . . ?
Au1B C1B N1B C4B 7(3) . . . . ?
C1B N2B C3B C2B -10(3) . . . . ?
C1B N2B C11B C18B -112(2) . . . . ?
C1B N2B C11B C12B 124(2) . . . . ?
C1B N1B C4B C5B -119(2) . . . . ?
N2B C1B N1B C2B 0(3) . . . . ?
N2B C1B N1B C4B -175(2) . . . . ?
N2B C3B C2B N1B 9(2) . . . . ?
C4A C5A C10A C9A -177(2) . . . . ?
C4A C5A C6A C7A -178(2) . . . . ?
C4A N1A C1A Au1A 8(3) . . . . ?
C4A N1A C1A N2A -172(2) . . . . ?
N2A C11A C18A O1A -55(2) . . . . ?
N2A C11A C12A C13A -72(2) . . . . ?
N2A C11A C12A C17A 102(2) . . . . ?
C7A C8A C9A C10A -1(3) . . . . ?
C8A C7A C6A C5A -7(4) . . . . ?
C8A C9A C10A C5A -3(4) . . . . ?
C11A N2A C3A C2A -174.1(19) . . . . ?
C11A N2A C1A Au1A 2(3) . . . . ?
C11A N2A C1A N1A -178(2) . . . . ?
C11A C12A C17A C16A 176(2) . . . . ?
C3B N2B C11B C18B 60(3) . . . . ?
C3B N2B C11B C12B -64(2) . . . . ?
C3B C2B N1B C1B -6(2) . . . . ?
C3B C2B N1B C4B 168.8(19) . . . . ?
C2B N1B C4B C5B 68(2) . . . . ?
O1B C18B C11B N2B 60(2) . . . . ?
O1B C18B C11B C12B -176.8(17) . . . . ?
C5A C4A N1A C2A 76(3) . . . . ?
C5A C4A N1A C1A -122(2) . . . . ?
C10A C5A C6A C7A 2(3) . . . . ?
N1B C1B N2B C3B 7(3) . . . . ?
N1B C1B N2B C11B 179.8(19) . . . . ?
N1B C4B C5B C6B 58(3) . . . . ?
N1B C4B C5B C10B -131(2) . . . . ?
C4B C5B C6B C7B 179(2) . . . . ?
C4B C5B C10B C9B -177(2) . . . . ?
C2A N1A C1A Au1A 170.3(13) . . . . ?
C2A N1A C1A N2A -10(3) . . . . ?
C18A C11A C12A C13A 157.3(18) . . . . ?
C18A C11A C12A C17A -29(3) . . . . ?
C3A N2A C11A C18A 83(2) . . . . ?
C3A N2A C11A C12A -50(3) . . . . ?
C3A N2A C1A Au1A -178.6(14) . . . . ?
C3A N2A C1A N1A 1(3) . . . . ?
C3A C2A N1A C4A 177(2) . . . . ?
C3A C2A N1A C1A 13(2) . . . . ?
C6A C7A C8A C9A 6(4) . . . . ?
C6A C5A C10A C9A 3(3) . . . . ?
C16A C15A C14A C13A 2(3) . . . . ?
N1A C4A C5A C10A 17(3) . . . . ?
N1A C4A C5A C6A -163(2) . . . . ?
N1A C2A C3A N2A -11(2) . . . . ?
C13A C12A C17A C16A -9(3) . . . . ?
C16B C15B C14B C13B 0(4) . . . . ?
C1A N2A C11A C18A -98(3) . . . . ?
C1A N2A C11A C12A 129(2) . . . . ?
C1A N2A C3A C2A 7(2) . . . . ?
C12B C13B C14B C15B 0(4) . . . . ?
C13B C12B C17B C16B 5(3) . . . . ?
C13B C12B C11B N2B -32(3) . . . . ?
C13B C12B C11B C18B -154(2) . . . . ?
C15B C16B C17B C12B -5(4) . . . . ?
C5B C6B C7B C8B -5(3) . . . . ?
C6B C5B C10B C9B -6(3) . . . . ?
C6B C7B C8B C9B 1(3) . . . . ?
C10B C5B C6B C7B 7(3) . . . . ?
C10B C9B C8B C7B 1(3) . . . . ?
C17B C16B C15B C14B 2(4) . . . . ?
C17B C12B C13B C14B -3(3) . . . . ?
C17B C12B C11B N2B 153.3(19) . . . . ?
C17B C12B C11B C18B 31(3) . . . . ?
C15A C16A C17A C12A 8(4) . . . . ?
C11B N2B C3B C2B 177(2) . . . . ?
C11B C12B C13B C14B -178(2) . . . . ?
C11B C12B C17B C16B -179(2) . . . . ?
C14A C13A C12A C11A -179(2) . . . . ?
C14A C13A C12A C17A 7(3) . . . . ?
C8B C9B C10B C5B 2(3) . . . . ?
C12A C11A C18A O1A 76.2(19) . . . . ?
C12A C13A C14A C15A -3(4) . . . . ?
C17A C16A C15A C14A -4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
