# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lv67-063-rescale_pl
_database_code_depnum_ccdc_archive 'CCDC 1960925'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_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         'C7 H12 Au Cl5 N2'
_chemical_formula_sum            'C7 H12 Au Cl5 N2'
_chemical_formula_weight         498.41
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   19.5310(11)
_cell_length_b                   19.5310(11)
_cell_length_c                   7.6932(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2934.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.583
_cell_measurement_theta_min      2.845
_shelx_estimated_absorpt_T_max   0.354
_shelx_estimated_absorpt_T_min   0.161
_exptl_absorpt_coefficient_mu    10.909
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1785 before and 0.0350 after correction. 
The Ratio of minimum to maximum transmission is 0.4425. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.4425
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.594
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4292
_reflns_number_total             5342
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+1.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0539
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_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 0.51916(2) 0.75599(2) 0.52073(2) 0.00892(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53665(4) 0.84031(4) 0.31316(9) 0.01339(14) Uani 1 1 d . . . . .
Cl2 Cl 0.60362(4) 0.68794(4) 0.41178(10) 0.01794(15) Uani 1 1 d . . . . .
Cl3 Cl 0.43146(4) 0.81562(4) 0.64286(11) 0.02201(17) Uani 1 1 d . . . . .
Cl4 Cl 0.53197(4) 0.52045(4) 0.78863(11) 0.02047(16) Uani 1 1 d . . . . .
Cl5 Cl 0.45050(4) 0.67877(4) 1.11333(10) 0.01751(15) Uani 1 1 d . . . . .
N1 N 0.46481(13) 0.63307(13) 0.7009(3) 0.0117(5) Uani 1 1 d . . . . .
N2 N 0.54029(13) 0.68844(13) 0.8571(3) 0.0114(5) Uani 1 1 d . . . . .
C1 C 0.50646(14) 0.68654(14) 0.7077(4) 0.0093(5) Uani 1 1 d . . . . .
C6 C 0.41605(18) 0.61481(18) 0.5619(4) 0.0193(7) Uani 1 1 d . . . . .
H6A H 0.415258 0.564443 0.547658 0.023 Uiso 1 1 calc R . . . .
H6B H 0.431596 0.635162 0.450846 0.023 Uiso 1 1 calc R . . . .
C2 C 0.47553(16) 0.58951(15) 0.8503(4) 0.0122(6) Uani 1 1 d . . . . .
H2 H 0.431426 0.572377 0.899941 0.015 Uiso 1 1 calc R . . . .
C5 C 0.65951(16) 0.71330(17) 0.9407(4) 0.0199(7) Uani 1 1 d . . . . .
H5A H 0.677128 0.697802 0.828097 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.658312 0.674625 1.021819 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.689457 0.749171 0.987112 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.34500(18) 0.63975(19) 0.6020(5) 0.0284(8) Uani 1 1 d . . . . .
H7A H 0.329581 0.619890 0.712257 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.313828 0.625825 0.508675 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.345267 0.689791 0.611290 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.51265(15) 0.63730(15) 0.9744(4) 0.0113(6) Uani 1 1 d . . . . .
H3 H 0.549197 0.613350 1.042146 0.014 Uiso 1 1 calc R . . . .
C4 C 0.58812(15) 0.74146(15) 0.9177(4) 0.0131(6) Uani 1 1 d . . . . .
H4A H 0.571744 0.760137 1.029906 0.016 Uiso 1 1 calc R . . . .
H4B H 0.589208 0.779422 0.832495 0.016 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 2.3191(7) . ?
Au1 Cl2 2.2783(8) . ?
Au1 Cl3 2.2743(8) . ?
Au1 C1 1.992(3) . ?
Cl4 C2 1.805(3) . ?
Cl5 C3 1.809(3) . ?
N1 C1 1.325(4) . ?
N1 C6 1.476(4) . ?
N1 C2 1.445(4) . ?
N2 C1 1.326(4) . ?
N2 C3 1.450(4) . ?
N2 C4 1.471(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.503(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.520(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.509(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 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 93.11(3) . . ?
Cl3 Au1 Cl1 91.82(3) . . ?
Cl3 Au1 Cl2 174.88(3) . . ?
C1 Au1 Cl1 177.15(8) . . ?
C1 Au1 Cl2 87.62(8) . . ?
C1 Au1 Cl3 87.52(8) . . ?
C1 N1 C6 128.0(2) . . ?
C1 N1 C2 110.1(2) . . ?
C2 N1 C6 121.8(2) . . ?
C1 N2 C3 109.6(2) . . ?
C1 N2 C4 127.7(3) . . ?
C3 N2 C4 121.6(2) . . ?
N1 C1 Au1 125.8(2) . . ?
N1 C1 N2 111.2(2) . . ?
N2 C1 Au1 123.0(2) . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
N1 C6 C7 111.7(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
Cl4 C2 H2 112.1 . . ?
N1 C2 Cl4 108.6(2) . . ?
N1 C2 H2 112.1 . . ?
N1 C2 C3 102.0(2) . . ?
C3 C2 Cl4 109.4(2) . . ?
C3 C2 H2 112.1 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cl5 C3 H3 112.4 . . ?
N2 C3 Cl5 108.0(2) . . ?
N2 C3 C2 102.1(2) . . ?
N2 C3 H3 112.4 . . ?
C2 C3 Cl5 109.0(2) . . ?
C2 C3 H3 112.4 . . ?
N2 C4 C5 111.6(3) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?

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
Cl4 C2 C3 Cl5 -152.54(15) . . . . ?
Cl4 C2 C3 N2 93.4(2) . . . . ?
N1 C2 C3 Cl5 92.6(2) . . . . ?
N1 C2 C3 N2 -21.5(3) . . . . ?
C1 N1 C6 C7 -96.0(4) . . . . ?
C1 N1 C2 Cl4 -97.4(2) . . . . ?
C1 N1 C2 C3 18.1(3) . . . . ?
C1 N2 C3 Cl5 -95.6(2) . . . . ?
C1 N2 C3 C2 19.3(3) . . . . ?
C1 N2 C4 C5 -116.4(3) . . . . ?
C6 N1 C1 Au1 -4.0(4) . . . . ?
C6 N1 C1 N2 176.5(3) . . . . ?
C6 N1 C2 Cl4 79.6(3) . . . . ?
C6 N1 C2 C3 -164.9(3) . . . . ?
C2 N1 C1 Au1 172.8(2) . . . . ?
C2 N1 C1 N2 -6.7(3) . . . . ?
C2 N1 C6 C7 87.6(4) . . . . ?
C3 N2 C1 Au1 171.7(2) . . . . ?
C3 N2 C1 N1 -8.8(3) . . . . ?
C3 N2 C4 C5 77.4(4) . . . . ?
C4 N2 C1 Au1 4.1(4) . . . . ?
C4 N2 C1 N1 -176.4(3) . . . . ?
C4 N2 C3 Cl5 72.9(3) . . . . ?
C4 N2 C3 C2 -172.3(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_mo_lv67_029c_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1960930'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_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         'C26 H22 Au Cl N2 O4'
_chemical_formula_sum            'C26 H22 Au Cl N2 O4'
_chemical_formula_weight         658.88
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.684(2)
_cell_length_b                   20.099(5)
_cell_length_c                   13.321(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.350(10)
_cell_angle_gamma                90
_cell_volume                     2324.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.558
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1070 before and 0.0308 after correction. 
The Ratio of minimum to maximum transmission is 0.5891. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.177
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.5891
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23470
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon100 area detector'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6777
_reflns_number_total             7051
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+5.9097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0683
_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
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C6(H6), C19(H19), C2(H2), C23(H23), C22(H22), C14(H14), C26(H26),
 C3(H3), C25(H25), C24(H24), C20(H20), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_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 0.81289(2) 0.71256(2) 0.91043(2) 0.01143(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05458(7) 0.68299(3) 0.97711(5) 0.01574(11) Uani 1 1 d . . . . .
O1 O 0.3875(2) 0.63057(10) 0.34021(14) 0.0156(4) Uani 1 1 d . . . . .
O3 O 0.8549(2) 0.53816(11) 1.11853(15) 0.0179(4) Uani 1 1 d . . . . .
O4 O 0.6732(2) 0.60840(12) 1.17269(15) 0.0196(4) Uani 1 1 d . . . . .
O2 O 0.2108(2) 0.55107(10) 0.36484(14) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.5529(3) 0.72550(11) 0.75766(16) 0.0122(4) Uani 1 1 d . . . . .
N1 N 0.4985(3) 0.77684(11) 0.89391(17) 0.0128(4) Uani 1 1 d . . . . .
C8 C 0.3155(3) 0.58599(13) 0.39607(18) 0.0122(4) Uani 1 1 d . . . . .
C1 C 0.6094(3) 0.73855(12) 0.85161(18) 0.0113(4) Uani 1 1 d . . . . .
C15 C 0.7508(3) 0.54746(14) 0.92472(19) 0.0151(5) Uani 1 1 d . . . . .
H15 H 0.852578 0.531837 0.937841 0.018 Uiso 1 1 calc R . . . .
C4 C 0.6295(3) 0.68562(13) 0.68121(19) 0.0132(4) Uani 1 1 d . . . . .
H4A H 0.724611 0.665913 0.710958 0.016 Uiso 1 1 calc R . . . .
H4B H 0.659654 0.714987 0.625330 0.016 Uiso 1 1 calc R . . . .
C6 C 0.4741(3) 0.63356(13) 0.54062(18) 0.0119(4) Uani 1 1 d . . . . .
H6 H 0.503386 0.669692 0.499235 0.014 Uiso 1 1 calc R . . . .
C18 C 0.9427(3) 0.54841(16) 1.2102(2) 0.0206(5) Uani 1 1 d . . . . .
H18A H 1.043687 0.527072 1.204926 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.887704 0.528916 1.266488 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.956627 0.596221 1.221696 0.031 Uiso 1 1 calc GR . . . .
C5 C 0.5274(3) 0.63057(12) 0.64025(18) 0.0110(4) Uani 1 1 d . . . . .
C19 C 0.5081(3) 0.58957(13) 0.98449(18) 0.0134(4) Uani 1 1 d . . . . .
H19 H 0.446021 0.603216 1.038514 0.016 Uiso 1 1 calc R . . . .
C2 C 0.3760(3) 0.78790(14) 0.8261(2) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.285484 0.813059 0.837623 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3780(3) 0.58366(12) 0.50145(18) 0.0113(4) Uani 1 1 d . . . . .
C23 C 0.4732(3) 0.90179(14) 1.0983(2) 0.0176(5) Uani 1 1 d . . . . .
H23 H 0.446441 0.947303 1.105946 0.021 Uiso 1 1 calc R . . . .
C16 C 0.6590(3) 0.56875(12) 1.00343(18) 0.0120(4) Uani 1 1 d . . . . .
C22 C 0.4664(3) 0.87243(13) 1.0034(2) 0.0151(5) Uani 1 1 d . . . . .
H22 H 0.434792 0.897825 0.946366 0.018 Uiso 1 1 calc R . . . .
C14 C 0.6909(3) 0.54949(14) 0.82680(19) 0.0155(5) Uani 1 1 d . . . . .
H14 H 0.752983 0.535648 0.772874 0.019 Uiso 1 1 calc R . . . .
C26 C 0.5487(3) 0.76735(14) 1.0756(2) 0.0148(5) Uani 1 1 d . . . . .
H26 H 0.572938 0.721565 1.068006 0.018 Uiso 1 1 calc R . . . .
C3 C 0.4119(3) 0.75566(14) 0.7407(2) 0.0167(5) Uani 1 1 d . . . . .
H3 H 0.351499 0.754064 0.680357 0.020 Uiso 1 1 calc R . . . .
C17 C 0.7265(3) 0.57442(13) 1.10698(19) 0.0129(4) Uani 1 1 d . . . . .
C25 C 0.5553(3) 0.79734(15) 1.1704(2) 0.0161(5) Uani 1 1 d . . . . .
H25 H 0.584580 0.771671 1.227633 0.019 Uiso 1 1 calc R . . . .
C24 C 0.5194(3) 0.86442(15) 1.1818(2) 0.0174(5) Uani 1 1 d . . . . .
H24 H 0.526320 0.884610 1.246228 0.021 Uiso 1 1 calc R . . . .
C20 C 0.4477(3) 0.59045(13) 0.88630(19) 0.0135(4) Uani 1 1 d . . . . .
H20 H 0.344136 0.603767 0.873605 0.016 Uiso 1 1 calc R . . . .
C12 C 0.4842(3) 0.57657(13) 0.70061(18) 0.0116(4) Uani 1 1 d . . . . .
C9 C 0.3270(3) 0.63728(14) 0.23852(19) 0.0167(5) Uani 1 1 d . . . . .
H9A H 0.391794 0.668110 0.201226 0.025 Uiso 1 1 calc GR . . . .
H9B H 0.221578 0.654580 0.239960 0.025 Uiso 1 1 calc GR . . . .
H9C H 0.326717 0.593697 0.205531 0.025 Uiso 1 1 calc GR . . . .
C11 C 0.3914(3) 0.52623(13) 0.66022(19) 0.0148(5) Uani 1 1 d . . . . .
H11 H 0.365214 0.489088 0.700498 0.018 Uiso 1 1 calc R . . . .
C10 C 0.3366(3) 0.52996(13) 0.56121(19) 0.0139(4) Uani 1 1 d . . . . .
H10 H 0.271343 0.496032 0.534568 0.017 Uiso 1 1 calc R . . . .
C21 C 0.5060(3) 0.80575(13) 0.99259(19) 0.0126(4) Uani 1 1 d . . . . .
C13 C 0.5408(3) 0.57160(12) 0.80681(18) 0.0122(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3366(8) . ?
Au1 C1 1.986(3) . ?
O1 C8 1.330(3) . ?
O1 C9 1.448(3) . ?
O3 C18 1.440(3) . ?
O3 C17 1.338(3) . ?
O4 C17 1.211(3) . ?
O2 C8 1.214(3) . ?
N2 C1 1.359(3) . ?
N2 C4 1.468(3) . ?
N2 C3 1.380(3) . ?
N1 C1 1.365(3) . ?
N1 C2 1.397(4) . ?
N1 C21 1.437(3) . ?
C8 C7 1.494(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C14 1.394(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(3) . ?
C6 C7 1.398(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C5 C12 1.407(3) . ?
C19 H19 0.9500 . ?
C19 C16 1.393(4) . ?
C19 C20 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(4) . ?
C7 C10 1.393(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(4) . ?
C23 C24 1.394(4) . ?
C16 C17 1.490(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.400(4) . ?
C26 C21 1.391(4) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C13 1.400(4) . ?
C12 C11 1.394(4) . ?
C12 C13 1.490(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.393(3) . ?
C10 H10 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
C1 Au1 Cl1 178.92(7) . . ?
C8 O1 C9 114.9(2) . . ?
C17 O3 C18 116.3(2) . . ?
C1 N2 C4 125.8(2) . . ?
C1 N2 C3 111.4(2) . . ?
C3 N2 C4 122.8(2) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C21 126.0(2) . . ?
C2 N1 C21 123.0(2) . . ?
O1 C8 C7 112.4(2) . . ?
O2 C8 O1 123.8(2) . . ?
O2 C8 C7 123.8(2) . . ?
N2 C1 Au1 127.65(19) . . ?
N2 C1 N1 104.3(2) . . ?
N1 C1 Au1 127.99(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(2) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.2(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C12 119.3(2) . . ?
C12 C5 C4 121.4(2) . . ?
C16 C19 H19 119.9 . . ?
C16 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
C6 C7 C8 121.9(2) . . ?
C10 C7 C8 117.9(2) . . ?
C10 C7 C6 120.2(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C15 C16 C17 119.9(2) . . ?
C19 C16 C15 120.4(2) . . ?
C19 C16 C17 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C25 C26 H26 120.6 . . ?
C21 C26 H26 120.6 . . ?
C21 C26 C25 118.9(3) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.4 . . ?
O3 C17 C16 111.9(2) . . ?
O4 C17 O3 123.8(2) . . ?
O4 C17 C16 124.3(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C13 119.6(2) . . ?
C13 C20 H20 120.2 . . ?
C5 C12 C13 120.5(2) . . ?
C11 C12 C5 119.9(2) . . ?
C11 C12 C13 119.5(2) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C7 C10 H10 120.1 . . ?
C11 C10 C7 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C22 C21 N1 118.5(2) . . ?
C26 C21 N1 120.5(2) . . ?
C26 C21 C22 120.9(2) . . ?
C14 C13 C20 119.7(2) . . ?
C14 C13 C12 119.2(2) . . ?
C20 C13 C12 121.1(2) . . ?

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
O1 C8 C7 C6 14.2(3) . . . . ?
O1 C8 C7 C10 -166.4(2) . . . . ?
O2 C8 C7 C6 -165.9(3) . . . . ?
O2 C8 C7 C10 13.6(4) . . . . ?
N2 C4 C5 C6 112.2(3) . . . . ?
N2 C4 C5 C12 -67.4(3) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C8 C7 C10 C11 -179.4(2) . . . . ?
C1 N2 C4 C5 126.6(3) . . . . ?
C1 N2 C3 C2 -0.9(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 N1 C21 C22 132.8(3) . . . . ?
C1 N1 C21 C26 -48.6(4) . . . . ?
C15 C16 C17 O3 -20.3(3) . . . . ?
C15 C16 C17 O4 158.8(3) . . . . ?
C15 C14 C13 C20 -1.6(4) . . . . ?
C15 C14 C13 C12 176.6(3) . . . . ?
C4 N2 C1 Au1 3.6(4) . . . . ?
C4 N2 C1 N1 -179.9(2) . . . . ?
C4 N2 C3 C2 180.0(2) . . . . ?
C4 C5 C12 C11 -179.3(2) . . . . ?
C4 C5 C12 C13 -1.2(4) . . . . ?
C6 C5 C12 C11 1.1(4) . . . . ?
C6 C5 C12 C13 179.2(2) . . . . ?
C6 C7 C10 C11 0.1(4) . . . . ?
C18 O3 C17 O4 -8.7(4) . . . . ?
C18 O3 C17 C16 170.3(2) . . . . ?
C5 C6 C7 C8 178.4(2) . . . . ?
C5 C6 C7 C10 -1.0(4) . . . . ?
C5 C12 C11 C10 -2.1(4) . . . . ?
C5 C12 C13 C14 -78.2(3) . . . . ?
C5 C12 C13 C20 100.0(3) . . . . ?
C19 C16 C17 O3 164.6(2) . . . . ?
C19 C16 C17 O4 -16.3(4) . . . . ?
C19 C20 C13 C14 2.6(4) . . . . ?
C19 C20 C13 C12 -175.5(2) . . . . ?
C2 N1 C1 Au1 175.71(19) . . . . ?
C2 N1 C1 N2 -0.8(3) . . . . ?
C2 N1 C21 C22 -43.7(4) . . . . ?
C2 N1 C21 C26 134.9(3) . . . . ?
C7 C6 C5 C4 -179.2(2) . . . . ?
C7 C6 C5 C12 0.4(4) . . . . ?
C23 C22 C21 N1 -179.8(2) . . . . ?
C23 C22 C21 C26 1.7(4) . . . . ?
C16 C15 C14 C13 -0.8(4) . . . . ?
C16 C19 C20 C13 -1.3(4) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C14 C15 C16 C19 2.1(4) . . . . ?
C14 C15 C16 C17 -172.9(2) . . . . ?
C26 C25 C24 C23 1.4(4) . . . . ?
C3 N2 C1 Au1 -175.44(19) . . . . ?
C3 N2 C1 N1 1.0(3) . . . . ?
C3 N2 C4 C5 -54.4(3) . . . . ?
C25 C26 C21 N1 179.8(2) . . . . ?
C25 C26 C21 C22 -1.7(4) . . . . ?
C24 C23 C22 C21 -0.1(4) . . . . ?
C20 C19 C16 C15 -1.1(4) . . . . ?
C20 C19 C16 C17 174.0(2) . . . . ?
C12 C11 C10 C7 1.5(4) . . . . ?
C9 O1 C8 O2 2.9(4) . . . . ?
C9 O1 C8 C7 -177.2(2) . . . . ?
C11 C12 C13 C14 99.9(3) . . . . ?
C11 C12 C13 C20 -81.9(3) . . . . ?
C21 N1 C1 Au1 -1.2(4) . . . . ?
C21 N1 C1 N2 -177.6(2) . . . . ?
C21 N1 C2 C3 177.2(2) . . . . ?
C21 C26 C25 C24 0.2(4) . . . . ?
C13 C12 C11 C10 179.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_lv67-064-ar-reintegrated_pl
_database_code_depnum_ccdc_archive 'CCDC 1960926'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_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         'C25 H21 Au Cl3 N3 O4, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Au Cl5 N3 O4'
_chemical_formula_weight         815.69
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.4915(14)
_cell_length_b                   15.0501(11)
_cell_length_c                   21.4077(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.209(2)
_cell_angle_gamma                90
_cell_volume                     5771.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.495
_cell_measurement_theta_min      2.646
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0857 before and 0.0449 after correction. 
The Ratio of minimum to maximum transmission is 0.7214. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            84147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.545
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14959
_reflns_number_total             19243
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         3.180
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         19243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+10.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl8(0.627) Cl9(0.373) H51A(0.627) H51B(0.627) H7(0.373) H51(0.373)
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C3(H3A,H3B), C51(H51A,H51B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C46(H46), C27(H27), C38(H38), C47(H47), C34(H34), C35(H35),
 C44(H44), C39(H39), C48(H48), C50(H50), C49(H49), C43(H43), C5(H5), C2(H2),
 C10(H10), C22(H22), C21(H21), C9(H9), C13(H13), C19(H19), C14(H14), C23(H23),
 C25(H25), C18(H18), C24(H24)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.74507(2) 0.05289(2) 0.72726(2) 0.01615(3) Uani 1 1 d . . . . .
Cl4 Cl 0.71260(4) -0.05578(5) 0.78632(4) 0.01688(15) Uani 1 1 d . . . . .
Cl5 Cl 0.76927(5) 0.16086(5) 0.66309(5) 0.02158(17) Uani 1 1 d . . . . .
Cl6 Cl 0.84671(5) -0.02965(5) 0.73087(5) 0.02612(19) Uani 1 1 d . . . . .
O5 O 0.99913(15) 0.16469(19) 0.83789(15) 0.0303(6) Uani 1 1 d . . . . .
O8 O 0.47824(15) 0.26691(17) 0.94372(14) 0.0271(6) Uani 1 1 d . . . . .
O7 O 0.45294(14) 0.12545(17) 0.90818(14) 0.0257(6) Uani 1 1 d . . . . .
O6 O 1.04157(15) 0.07453(18) 0.92867(15) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.66678(15) 0.20653(18) 0.76000(14) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.58766(15) 0.10859(18) 0.70281(15) 0.0170(5) Uani 1 1 d . . . . .
N5 N 0.54682(16) 0.17273(19) 0.71892(15) 0.0190(6) Uani 1 1 d . . . . .
C26 C 0.66022(18) 0.1278(2) 0.72829(17) 0.0156(6) Uani 1 1 d . . . . .
C28 C 0.73636(18) 0.2564(2) 0.79811(18) 0.0179(6) Uani 1 1 d . . . . .
H28A H 0.724793 0.307466 0.821425 0.022 Uiso 1 1 calc R . . . .
H28B H 0.756808 0.279945 0.765813 0.022 Uiso 1 1 calc R . . . .
C29 C 0.79458(18) 0.1983(2) 0.85022(17) 0.0168(6) Uani 1 1 d . . . . .
C36 C 0.77865(19) 0.1517(2) 0.90027(18) 0.0178(6) Uani 1 1 d . . . . .
C30 C 0.86373(19) 0.1880(2) 0.84684(18) 0.0186(6) Uani 1 1 d . . . . .
H30 H 0.874585 0.219677 0.813428 0.022 Uiso 1 1 calc R . . . .
C31 C 0.91766(18) 0.1318(2) 0.89191(18) 0.0187(6) Uani 1 1 d . . . . .
C45 C 0.55030(19) 0.0337(2) 0.66191(18) 0.0193(7) Uani 1 1 d . . . . .
C46 C 0.5705(2) 0.0051(2) 0.60997(19) 0.0237(7) Uani 1 1 d . . . . .
H46 H 0.608116 0.035556 0.600676 0.028 Uiso 1 1 calc R . . . .
C27 C 0.59675(18) 0.2307(2) 0.75349(18) 0.0177(6) Uani 1 1 d . . . . .
H27 H 0.585845 0.283584 0.772025 0.021 Uiso 1 1 calc R . . . .
C37 C 0.70531(19) 0.1628(2) 0.90651(17) 0.0178(6) Uani 1 1 d . . . . .
C38 C 0.6852(2) 0.2454(2) 0.92466(18) 0.0200(7) Uani 1 1 d . . . . .
H38 H 0.718417 0.294391 0.933583 0.024 Uiso 1 1 calc R . . . .
C32 C 0.99217(19) 0.1199(2) 0.88917(19) 0.0213(7) Uani 1 1 d . . . . .
C47 C 0.5353(2) -0.0682(3) 0.5718(2) 0.0286(8) Uani 1 1 d . . . . .
H47 H 0.549677 -0.089327 0.536939 0.034 Uiso 1 1 calc R . . . .
C34 C 0.9012(2) 0.0842(2) 0.93980(19) 0.0220(7) Uani 1 1 d . . . . .
H34 H 0.937168 0.044762 0.969904 0.026 Uiso 1 1 calc R . . . .
C40 C 0.56756(19) 0.1843(2) 0.91639(17) 0.0183(6) Uani 1 1 d . . . . .
C41 C 0.49574(19) 0.1985(2) 0.92481(18) 0.0201(7) Uani 1 1 d . . . . .
C35 C 0.8322(2) 0.0942(2) 0.94368(19) 0.0224(7) Uani 1 1 d . . . . .
H35 H 0.821371 0.061169 0.976506 0.027 Uiso 1 1 calc R . . . .
C44 C 0.65581(19) 0.0919(2) 0.89337(18) 0.0188(7) Uani 1 1 d . . . . .
H44 H 0.669118 0.035775 0.881099 0.023 Uiso 1 1 calc R . . . .
C39 C 0.61682(19) 0.2555(2) 0.92956(18) 0.0205(7) Uani 1 1 d . . . . .
H39 H 0.603479 0.311507 0.941998 0.025 Uiso 1 1 calc R . . . .
C42 C 0.3842(2) 0.1301(3) 0.9190(2) 0.0293(8) Uani 1 1 d . . . . .
H42A H 0.352340 0.079468 0.896704 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.358142 0.185566 0.899836 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.395698 0.128278 0.967888 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.4786(2) -0.1110(3) 0.5844(2) 0.0313(9) Uani 1 1 d . . . . .
H48 H 0.454221 -0.161085 0.558008 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4939(2) -0.0074(2) 0.6747(2) 0.0257(8) Uani 1 1 d . . . . .
H50 H 0.479845 0.013858 0.709755 0.031 Uiso 1 1 calc R . . . .
C49 C 0.4579(2) -0.0804(3) 0.6355(2) 0.0329(9) Uani 1 1 d . . . . .
H49 H 0.419013 -0.109357 0.643880 0.040 Uiso 1 1 calc R . . . .
C43 C 0.58654(19) 0.1022(2) 0.89806(18) 0.0193(7) Uani 1 1 d . . . . .
H43 H 0.552881 0.053623 0.888787 0.023 Uiso 1 1 calc R . . . .
C33 C 1.0712(2) 0.1573(3) 0.8334(3) 0.0399(11) Uani 1 1 d . . . . .
H33A H 1.070156 0.189931 0.793398 0.060 Uiso 1 1 calc GR . . . .
H33B H 1.082212 0.094572 0.829223 0.060 Uiso 1 1 calc GR . . . .
H33C H 1.109819 0.182376 0.874402 0.060 Uiso 1 1 calc GR . . . .
Au1 Au 0.26636(2) 0.43527(2) 0.79542(2) 0.01604(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28742(5) 0.53590(5) 0.72435(4) 0.01822(15) Uani 1 1 d . . . . .
Cl2 Cl 0.25150(5) 0.33244(5) 0.86870(5) 0.02199(17) Uani 1 1 d . . . . .
Cl3 Cl 0.16498(5) 0.51475(5) 0.79537(6) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.01296(14) 0.31267(17) 0.69893(14) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.54384(14) 0.34732(17) 0.60262(14) 0.0273(6) Uani 1 1 d . . . . .
O4 O 0.51229(16) 0.21082(18) 0.55745(15) 0.0302(6) Uani 1 1 d . . . . .
O2 O -0.03789(15) 0.38792(18) 0.60092(15) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.42241(15) 0.38654(18) 0.81069(15) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.34506(15) 0.28240(17) 0.76327(14) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.46296(15) 0.32242(19) 0.79370(15) 0.0181(6) Uani 1 1 d . . . . .
C1 C 0.35115(18) 0.3630(2) 0.79205(17) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.27596(19) 0.2286(2) 0.73236(18) 0.0193(7) Uani 1 1 d . . . . .
H3A H 0.259146 0.209617 0.768299 0.023 Uiso 1 1 calc R . . . .
H3B H 0.286800 0.174632 0.711459 0.023 Uiso 1 1 calc R . . . .
C4 C 0.21412(19) 0.2810(2) 0.67868(18) 0.0180(6) Uani 1 1 d . . . . .
C11 C 0.22507(19) 0.3213(2) 0.62403(18) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.14670(19) 0.2903(2) 0.68534(18) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.139726 0.262564 0.722277 0.022 Uiso 1 1 calc R . . . .
C12 C 0.29612(19) 0.3102(2) 0.61369(17) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.41375(19) 0.2611(2) 0.76493(17) 0.0181(6) Uani 1 1 d . . . . .
H2 H 0.424384 0.207470 0.747070 0.022 Uiso 1 1 calc R . . . .
C20 C 0.45857(19) 0.4663(2) 0.84501(18) 0.0186(6) Uani 1 1 d . . . . .
C10 C 0.1674(2) 0.3735(2) 0.57838(19) 0.0224(7) Uani 1 1 d . . . . .
H10 H 0.174617 0.402993 0.542196 0.027 Uiso 1 1 calc R . . . .
C6 C 0.08857(19) 0.3402(2) 0.63821(19) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.0152(2) 0.3504(2) 0.6432(2) 0.0217(7) Uani 1 1 d . . . . .
C22 C 0.4764(2) 0.5777(3) 0.9292(2) 0.0275(8) Uani 1 1 d . . . . .
H22 H 0.465289 0.601793 0.965163 0.033 Uiso 1 1 calc R . . . .
C21 C 0.4432(2) 0.4982(2) 0.89873(19) 0.0222(7) Uani 1 1 d . . . . .
H21 H 0.410929 0.466641 0.914468 0.027 Uiso 1 1 calc R . . . .
C9 C 0.1000(2) 0.3824(2) 0.58559(19) 0.0224(7) Uani 1 1 d . . . . .
H9 H 0.061352 0.417734 0.554170 0.027 Uiso 1 1 calc R . . . .
C13 C 0.3439(2) 0.3819(2) 0.62257(18) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.331179 0.438096 0.635203 0.025 Uiso 1 1 calc R . . . .
C19 C 0.31550(19) 0.2277(2) 0.59588(18) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.283767 0.177977 0.590952 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4100(2) 0.3723(2) 0.61317(18) 0.0205(7) Uani 1 1 d . . . . .
H14 H 0.442526 0.421606 0.619602 0.025 Uiso 1 1 calc R . . . .
C15 C 0.42847(19) 0.2901(2) 0.59426(17) 0.0188(6) Uani 1 1 d . . . . .
C23 C 0.5254(2) 0.6218(2) 0.9075(2) 0.0293(8) Uani 1 1 d . . . . .
H23 H 0.548219 0.675554 0.928939 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5075(2) 0.5089(2) 0.8223(2) 0.0251(8) Uani 1 1 d . . . . .
H25 H 0.517700 0.485162 0.785715 0.030 Uiso 1 1 calc R . . . .
C16 C 0.4980(2) 0.2764(2) 0.58211(18) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.38085(19) 0.2178(2) 0.58530(18) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.393129 0.161827 0.571959 0.024 Uiso 1 1 calc R . . . .
C17 C 0.6127(2) 0.3409(3) 0.5923(2) 0.0312(9) Uani 1 1 d . . . . .
H17A H 0.601525 0.340945 0.543534 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.638482 0.285750 0.612708 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.644638 0.391820 0.613845 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.5411(2) 0.5870(3) 0.8541(2) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.575034 0.617032 0.839520 0.037 Uiso 1 1 calc R . . . .
C8 C -0.0586(2) 0.3176(3) 0.7046(2) 0.0324(9) Uani 1 1 d . . . . .
H8A H -0.096273 0.286364 0.666224 0.049 Uiso 1 1 calc GR . . . .
H8B H -0.073137 0.379987 0.704213 0.049 Uiso 1 1 calc GR . . . .
H8C H -0.054711 0.289770 0.747266 0.049 Uiso 1 1 calc GR . . . .
Cl7 Cl -0.25695(6) 0.43166(8) 0.46512(7) 0.0421(3) Uani 1 1 d . . . . .
Cl8 Cl -0.2154(2) 0.25548(16) 0.52383(14) 0.0675(10) Uani 0.627 1 d . . P A 1
Cl9 Cl -0.2651(5) 0.2594(4) 0.5137(4) 0.116(4) Uani 0.373 1 d . . P A 2
C51 C -0.2217(3) 0.3689(3) 0.5396(3) 0.0419(11) Uani 1 1 d . . . . .
H51A H -0.254451 0.376605 0.564664 0.050 Uiso 0.627 1 calc R . P A 1
H51B H -0.171503 0.391407 0.568722 0.050 Uiso 0.627 1 calc R . P A 1
H7 H -0.247(8) 0.439(8) 0.552(7) 0.050 Uiso 0.373 1 d R . P B 2
H51 H -0.163(8) 0.349(9) 0.553(7) 0.050 Uiso 0.373 1 d R . P C 2
Cl10 Cl 0.67754(6) 0.46487(7) 1.01229(6) 0.0335(2) Uani 1 1 d . . . D 2
Cl11 Cl 0.80121(6) 0.46269(8) 0.96706(7) 0.0408(3) Uani 1 1 d . . . D 2
C52 C 0.7373(3) 0.5278(3) 0.9859(4) 0.0654(19) Uani 1 1 d . . . D 2
H52A H 0.706822 0.562346 0.944984 0.078 Uiso 1 1 calc R . . D 2
H52B H 0.765146 0.570485 1.022180 0.078 Uiso 1 1 calc R . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 Cl4 2.3032(8) . ?
Au2 Cl5 2.2937(8) . ?
Au2 Cl6 2.3136(8) . ?
Au2 C26 2.008(3) . ?
O5 C32 1.340(4) . ?
O5 C33 1.449(4) . ?
O8 C41 1.204(4) . ?
O7 C41 1.341(4) . ?
O7 C42 1.448(4) . ?
O6 C32 1.211(4) . ?
N6 C26 1.347(4) . ?
N6 C28 1.482(4) . ?
N6 C27 1.366(4) . ?
N4 N5 1.379(4) . ?
N4 C26 1.332(4) . ?
N4 C45 1.437(4) . ?
N5 C27 1.299(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(5) . ?
C29 C36 1.414(5) . ?
C29 C30 1.387(4) . ?
C36 C37 1.497(5) . ?
C36 C35 1.392(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 C32 1.487(5) . ?
C31 C34 1.388(5) . ?
C45 C46 1.386(5) . ?
C45 C50 1.379(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C27 H27 0.9500 . ?
C37 C38 1.403(5) . ?
C37 C44 1.392(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C40 C41 1.496(5) . ?
C40 C39 1.392(5) . ?
C40 C43 1.390(5) . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.401(5) . ?
C39 H39 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.386(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(5) . ?
C49 H49 0.9500 . ?
C43 H43 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Au1 Cl1 2.2955(8) . ?
Au1 Cl2 2.3018(8) . ?
Au1 Cl3 2.3094(8) . ?
Au1 C1 2.003(3) . ?
O1 C7 1.338(4) . ?
O1 C8 1.449(4) . ?
O3 C16 1.349(4) . ?
O3 C17 1.445(4) . ?
O4 C16 1.203(4) . ?
O2 C7 1.213(4) . ?
N1 N2 1.384(4) . ?
N1 C1 1.333(4) . ?
N1 C20 1.438(4) . ?
N3 C1 1.345(4) . ?
N3 C3 1.484(4) . ?
N3 C2 1.364(4) . ?
N2 C2 1.299(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(5) . ?
C4 C11 1.407(5) . ?
C4 C5 1.384(4) . ?
C11 C12 1.495(5) . ?
C11 C10 1.403(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(5) . ?
C12 C13 1.389(5) . ?
C12 C19 1.394(5) . ?
C2 H2 0.9500 . ?
C20 C21 1.383(5) . ?
C20 C25 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C6 C7 1.482(5) . ?
C6 C9 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(5) . ?
C22 C23 1.384(6) . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C15 C16 1.492(5) . ?
C15 C18 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(5) . ?
C18 H18 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl7 C51 1.743(5) . ?
Cl7 H7 1.79(14) . ?
Cl8 C51 1.754(6) . ?
Cl9 C51 1.835(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H7 1.24(13) . ?
C51 H51 1.11(13) . ?
Cl10 C52 1.759(5) . ?
Cl11 C52 1.751(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 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
Cl4 Au2 Cl6 90.99(3) . . ?
Cl5 Au2 Cl4 176.13(3) . . ?
Cl5 Au2 Cl6 91.43(3) . . ?
C26 Au2 Cl4 89.24(9) . . ?
C26 Au2 Cl5 88.49(9) . . ?
C26 Au2 Cl6 177.15(10) . . ?
C32 O5 C33 115.5(3) . . ?
C41 O7 C42 115.9(3) . . ?
C26 N6 C28 127.4(3) . . ?
C26 N6 C27 106.9(3) . . ?
C27 N6 C28 125.6(3) . . ?
N5 N4 C45 119.9(3) . . ?
C26 N4 N5 111.8(3) . . ?
C26 N4 C45 128.4(3) . . ?
C27 N5 N4 103.6(3) . . ?
N6 C26 Au2 125.8(2) . . ?
N4 C26 Au2 128.3(2) . . ?
N4 C26 N6 105.8(3) . . ?
N6 C28 H28A 109.3 . . ?
N6 C28 H28B 109.3 . . ?
N6 C28 C29 111.8(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C36 C29 C28 121.3(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C36 119.5(3) . . ?
C29 C36 C37 121.0(3) . . ?
C35 C36 C29 118.9(3) . . ?
C35 C36 C37 120.1(3) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 121.8(3) . . ?
C34 C31 C30 119.5(3) . . ?
C34 C31 C32 118.7(3) . . ?
C46 C45 N4 119.7(3) . . ?
C50 C45 N4 118.8(3) . . ?
C50 C45 C46 121.4(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
N6 C27 H27 124.0 . . ?
N5 C27 N6 111.9(3) . . ?
N5 C27 H27 124.0 . . ?
C38 C37 C36 120.4(3) . . ?
C44 C37 C36 120.4(3) . . ?
C44 C37 C38 119.2(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
O5 C32 C31 112.8(3) . . ?
O6 C32 O5 123.1(3) . . ?
O6 C32 C31 124.1(3) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C31 C34 H34 120.0 . . ?
C35 C34 C31 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C39 C40 C41 118.0(3) . . ?
C43 C40 C41 121.8(3) . . ?
C43 C40 C39 120.2(3) . . ?
O8 C41 O7 124.2(3) . . ?
O8 C41 C40 124.4(3) . . ?
O7 C41 C40 111.4(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.4 . . ?
C37 C44 H44 119.6 . . ?
C37 C44 C43 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C45 C50 H50 120.5 . . ?
C45 C50 C49 119.1(4) . . ?
C49 C50 H50 120.5 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C40 C43 C44 119.4(3) . . ?
C40 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 Au1 Cl2 177.11(3) . . ?
Cl1 Au1 Cl3 91.97(3) . . ?
Cl2 Au1 Cl3 90.64(3) . . ?
C1 Au1 Cl1 88.21(9) . . ?
C1 Au1 Cl2 89.24(9) . . ?
C1 Au1 Cl3 177.43(10) . . ?
C7 O1 C8 115.1(3) . . ?
C16 O3 C17 115.7(3) . . ?
N2 N1 C20 120.0(3) . . ?
C1 N1 N2 111.8(3) . . ?
C1 N1 C20 128.1(3) . . ?
C1 N3 C3 126.6(3) . . ?
C1 N3 C2 107.0(3) . . ?
C2 N3 C3 126.3(3) . . ?
C2 N2 N1 103.2(3) . . ?
N1 C1 Au1 128.5(2) . . ?
N1 C1 N3 105.7(3) . . ?
N3 C1 Au1 125.5(2) . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C4 111.4(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C11 C4 C3 121.2(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C11 120.2(3) . . ?
C4 C11 C12 121.8(3) . . ?
C10 C11 C4 118.6(3) . . ?
C10 C11 C12 119.6(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 C19 119.4(3) . . ?
C19 C12 C11 120.5(3) . . ?
N3 C2 H2 123.9 . . ?
N2 C2 N3 112.3(3) . . ?
N2 C2 H2 123.9 . . ?
C21 C20 N1 119.4(3) . . ?
C21 C20 C25 122.4(3) . . ?
C25 C20 N1 118.2(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C6 C7 122.2(3) . . ?
C9 C6 C5 119.2(3) . . ?
C9 C6 C7 118.6(3) . . ?
O1 C7 C6 113.1(3) . . ?
O2 C7 O1 122.9(3) . . ?
O2 C7 C6 124.0(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C10 C9 H9 119.7 . . ?
C6 C9 C10 120.5(3) . . ?
C6 C9 H9 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C19 H19 119.8 . . ?
C18 C19 C12 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 C18 120.0(3) . . ?
C18 C15 C16 118.1(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C20 C25 H25 120.8 . . ?
C20 C25 C24 118.4(4) . . ?
C24 C25 H25 120.8 . . ?
O3 C16 C15 111.4(3) . . ?
O4 C16 O3 123.7(3) . . ?
O4 C16 C15 124.9(3) . . ?
C19 C18 C15 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C51 Cl7 H7 41(4) . . ?
Cl7 C51 Cl8 112.6(3) . . ?
Cl7 C51 Cl9 104.0(4) . . ?
Cl7 C51 H51A 109.1 . . ?
Cl7 C51 H51B 109.1 . . ?
Cl7 C51 H7 72(7) . . ?
Cl7 C51 H51 113(7) . . ?
Cl8 C51 H51A 109.1 . . ?
Cl8 C51 H51B 109.1 . . ?
Cl9 C51 H7 131(6) . . ?
Cl9 C51 H51 98(7) . . ?
H51A C51 H51B 107.8 . . ?
H7 C51 H51 130(9) . . ?
Cl10 C52 H52A 108.9 . . ?
Cl10 C52 H52B 108.9 . . ?
Cl11 C52 Cl10 113.2(3) . . ?
Cl11 C52 H52A 108.9 . . ?
Cl11 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?

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
N6 C28 C29 C36 -55.2(4) . . . . ?
N6 C28 C29 C30 122.2(3) . . . . ?
N4 N5 C27 N6 0.0(4) . . . . ?
N4 C45 C46 C47 178.7(3) . . . . ?
N4 C45 C50 C49 -179.6(4) . . . . ?
N5 N4 C26 Au2 174.2(2) . . . . ?
N5 N4 C26 N6 -1.6(4) . . . . ?
N5 N4 C45 C46 136.4(3) . . . . ?
N5 N4 C45 C50 -42.5(5) . . . . ?
C26 N6 C28 C29 -50.7(4) . . . . ?
C26 N6 C27 N5 -0.9(4) . . . . ?
C26 N4 N5 C27 1.0(4) . . . . ?
C26 N4 C45 C46 -42.3(5) . . . . ?
C26 N4 C45 C50 138.9(4) . . . . ?
C28 N6 C26 Au2 2.6(5) . . . . ?
C28 N6 C26 N4 178.5(3) . . . . ?
C28 N6 C27 N5 -178.0(3) . . . . ?
C28 C29 C36 C37 -4.1(5) . . . . ?
C28 C29 C36 C35 175.3(3) . . . . ?
C28 C29 C30 C31 -177.0(3) . . . . ?
C29 C36 C37 C38 -64.3(5) . . . . ?
C29 C36 C37 C44 114.7(4) . . . . ?
C29 C36 C35 C34 2.0(5) . . . . ?
C29 C30 C31 C32 -180.0(3) . . . . ?
C29 C30 C31 C34 1.4(5) . . . . ?
C36 C29 C30 C31 0.4(5) . . . . ?
C36 C37 C38 C39 179.2(3) . . . . ?
C36 C37 C44 C43 -179.0(3) . . . . ?
C30 C29 C36 C37 178.5(3) . . . . ?
C30 C29 C36 C35 -2.1(5) . . . . ?
C30 C31 C32 O5 -3.0(5) . . . . ?
C30 C31 C32 O6 177.2(4) . . . . ?
C30 C31 C34 C35 -1.5(5) . . . . ?
C31 C34 C35 C36 -0.2(5) . . . . ?
C45 N4 N5 C27 -177.9(3) . . . . ?
C45 N4 C26 Au2 -7.1(5) . . . . ?
C45 N4 C26 N6 177.2(3) . . . . ?
C45 C46 C47 C48 1.8(6) . . . . ?
C45 C50 C49 C48 -0.1(6) . . . . ?
C46 C45 C50 C49 1.6(6) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C27 N6 C26 Au2 -174.4(2) . . . . ?
C27 N6 C26 N4 1.5(4) . . . . ?
C27 N6 C28 C29 125.7(3) . . . . ?
C37 C36 C35 C34 -178.6(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C37 C44 C43 C40 -0.3(5) . . . . ?
C38 C37 C44 C43 0.0(5) . . . . ?
C32 C31 C34 C35 179.8(3) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C34 C31 C32 O5 175.6(3) . . . . ?
C34 C31 C32 O6 -4.1(5) . . . . ?
C41 C40 C39 C38 178.0(3) . . . . ?
C41 C40 C43 C44 -177.6(3) . . . . ?
C35 C36 C37 C38 116.3(4) . . . . ?
C35 C36 C37 C44 -64.7(5) . . . . ?
C44 C37 C38 C39 0.2(5) . . . . ?
C39 C40 C41 O8 -1.8(5) . . . . ?
C39 C40 C41 O7 177.8(3) . . . . ?
C39 C40 C43 C44 0.4(5) . . . . ?
C42 O7 C41 O8 -4.5(5) . . . . ?
C42 O7 C41 C40 175.9(3) . . . . ?
C50 C45 C46 C47 -2.5(6) . . . . ?
C43 C40 C41 O8 176.3(4) . . . . ?
C43 C40 C41 O7 -4.1(5) . . . . ?
C43 C40 C39 C38 -0.1(5) . . . . ?
C33 O5 C32 O6 -1.5(6) . . . . ?
C33 O5 C32 C31 178.7(3) . . . . ?
N1 N2 C2 N3 -0.5(4) . . . . ?
N1 C20 C21 C22 -177.2(3) . . . . ?
N1 C20 C25 C24 178.5(3) . . . . ?
N3 C3 C4 C11 54.6(4) . . . . ?
N3 C3 C4 C5 -123.9(3) . . . . ?
N2 N1 C1 Au1 -173.1(2) . . . . ?
N2 N1 C1 N3 0.7(4) . . . . ?
N2 N1 C20 C21 -136.6(3) . . . . ?
N2 N1 C20 C25 43.9(5) . . . . ?
C1 N1 N2 C2 -0.1(4) . . . . ?
C1 N1 C20 C21 42.7(5) . . . . ?
C1 N1 C20 C25 -136.8(4) . . . . ?
C1 N3 C3 C4 54.0(4) . . . . ?
C1 N3 C2 N2 0.9(4) . . . . ?
C3 N3 C1 Au1 -4.1(5) . . . . ?
C3 N3 C1 N1 -178.1(3) . . . . ?
C3 N3 C2 N2 178.1(3) . . . . ?
C3 C4 C11 C12 3.8(5) . . . . ?
C3 C4 C11 C10 -176.0(3) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C11 C12 C13 -111.5(4) . . . . ?
C4 C11 C12 C19 67.7(5) . . . . ?
C4 C11 C10 C9 -2.4(5) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C4 C5 C6 C9 -1.7(5) . . . . ?
C11 C4 C5 C6 -0.3(5) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C11 C12 C19 C18 179.0(3) . . . . ?
C11 C10 C9 C6 0.3(5) . . . . ?
C5 C4 C11 C12 -177.8(3) . . . . ?
C5 C4 C11 C10 2.4(5) . . . . ?
C5 C6 C7 O1 4.3(5) . . . . ?
C5 C6 C7 O2 -174.8(3) . . . . ?
C5 C6 C9 C10 1.8(5) . . . . ?
C12 C11 C10 C9 177.8(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C19 C18 C15 1.7(5) . . . . ?
C2 N3 C1 Au1 173.1(2) . . . . ?
C2 N3 C1 N1 -0.9(4) . . . . ?
C2 N3 C3 C4 -122.6(3) . . . . ?
C20 N1 N2 C2 179.3(3) . . . . ?
C20 N1 C1 Au1 7.6(5) . . . . ?
C20 N1 C1 N3 -178.7(3) . . . . ?
C20 C25 C24 C23 -0.4(6) . . . . ?
C10 C11 C12 C13 68.3(5) . . . . ?
C10 C11 C12 C19 -112.5(4) . . . . ?
C7 C6 C9 C10 -178.9(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C21 C20 C25 C24 -1.0(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C9 C6 C7 O1 -174.9(3) . . . . ?
C9 C6 C7 O2 5.9(5) . . . . ?
C13 C12 C19 C18 -1.7(5) . . . . ?
C13 C14 C15 C16 178.7(3) . . . . ?
C13 C14 C15 C18 -0.4(5) . . . . ?
C19 C12 C13 C14 0.7(5) . . . . ?
C14 C15 C16 O3 10.3(5) . . . . ?
C14 C15 C16 O4 -169.9(4) . . . . ?
C14 C15 C18 C19 -0.6(5) . . . . ?
C23 C22 C21 C20 -2.2(6) . . . . ?
C25 C20 C21 C22 2.3(6) . . . . ?
C16 C15 C18 C19 -179.8(3) . . . . ?
C18 C15 C16 O3 -170.5(3) . . . . ?
C18 C15 C16 O4 9.2(6) . . . . ?
C17 O3 C16 O4 0.9(5) . . . . ?
C17 O3 C16 C15 -179.4(3) . . . . ?
C8 O1 C7 O2 1.6(5) . . . . ?
C8 O1 C7 C6 -177.5(3) . . . . ?

_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_lv67_063_diamond_newp4pxprepr_pl
_database_code_depnum_ccdc_archive 'CCDC 1960929'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_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         'C7 H10 Au Cl5 N2'
_chemical_formula_sum            'C7 H10 Au Cl5 N2'
_chemical_formula_weight         496.39
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5971(4)
_cell_length_b                   14.5741(7)
_cell_length_c                   10.8547(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.7880(10)
_cell_angle_gamma                90
_cell_volume                     1340.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.559
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.232
_shelx_estimated_absorpt_T_min   0.151
_exptl_absorpt_coefficient_mu    11.943
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;  
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0937 before and 0.0340 after correction. 
The Ratio of minimum to maximum transmission is 0.6979. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6979
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21786
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4000
_reflns_number_total             4092
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+3.7424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_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 1.04650(2) 0.66246(2) 0.90651(2) 0.01184(3) Uani 1 1 d . . . . .
Cl5 Cl 0.98828(8) 0.65311(5) 0.37690(6) 0.02052(13) Uani 1 1 d . . . . .
Cl1 Cl 1.14959(9) 0.69337(5) 1.11239(6) 0.02286(14) Uani 1 1 d . . . . .
Cl2 Cl 0.90104(9) 0.79318(5) 0.89528(6) 0.02089(13) Uani 1 1 d . . . . .
Cl4 Cl 0.69785(8) 0.51104(5) 0.45814(7) 0.02165(13) Uani 1 1 d . . . . .
Cl3 Cl 1.19378(12) 0.53282(6) 0.90747(8) 0.0347(2) Uani 1 1 d . . . . .
N1 N 0.8439(3) 0.57948(15) 0.6806(2) 0.0136(4) Uani 1 1 d . . . . .
N2 N 1.0262(3) 0.66798(16) 0.6300(2) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.9632(3) 0.63544(17) 0.7265(2) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.9440(3) 0.63119(19) 0.5199(2) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.8305(3) 0.57656(18) 0.5519(3) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.5980(4) 0.5879(2) 0.7686(3) 0.0253(6) Uani 1 1 d . . . . .
H7A H 0.538634 0.602662 0.685718 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.632728 0.644878 0.812974 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.530344 0.553479 0.816259 0.038 Uiso 1 1 calc GR . . . .
C4 C 1.1586(4) 0.7325(2) 0.6388(3) 0.0270(7) Uani 1 1 d . . . . .
H4A H 1.224915 0.715800 0.576082 0.032 Uiso 1 1 calc R . . . .
H4B H 1.224557 0.727429 0.722691 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7405(4) 0.53058(19) 0.7546(3) 0.0188(5) Uani 1 1 d . . . . .
H6A H 0.800826 0.516134 0.838427 0.023 Uiso 1 1 calc R . . . .
H6B H 0.705170 0.471995 0.712865 0.023 Uiso 1 1 calc R . . . .
C5 C 1.1033(6) 0.8301(3) 0.6174(4) 0.0421(10) Uani 1 1 d . . . . .
H5A H 1.038158 0.835382 0.534317 0.063 Uiso 1 1 calc GR . . . .
H5B H 1.194923 0.870760 0.622581 0.063 Uiso 1 1 calc GR . . . .
H5C H 1.040796 0.847572 0.681179 0.063 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 2.3042(7) . ?
Au1 Cl2 2.2708(6) . ?
Au1 Cl3 2.2735(7) . ?
Au1 C1 2.003(3) . ?
Cl5 C3 1.691(3) . ?
Cl4 C2 1.689(3) . ?
N1 C1 1.339(3) . ?
N1 C2 1.382(3) . ?
N1 C6 1.479(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.389(3) . ?
N2 C4 1.467(4) . ?
C3 C2 1.350(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.512(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Au1 Cl1 90.32(3) . . ?
Cl2 Au1 Cl3 177.07(3) . . ?
Cl3 Au1 Cl1 92.06(3) . . ?
C1 Au1 Cl1 178.36(8) . . ?
C1 Au1 Cl2 90.59(8) . . ?
C1 Au1 Cl3 86.99(8) . . ?
C1 N1 C2 108.8(2) . . ?
C1 N1 C6 125.8(2) . . ?
C2 N1 C6 125.4(2) . . ?
C1 N2 C3 108.7(2) . . ?
C1 N2 C4 125.9(2) . . ?
C3 N2 C4 125.4(2) . . ?
N1 C1 Au1 127.39(19) . . ?
N1 C1 N2 108.0(2) . . ?
N2 C1 Au1 124.47(19) . . ?
N2 C3 Cl5 123.8(2) . . ?
C2 C3 Cl5 129.3(2) . . ?
C2 C3 N2 106.9(2) . . ?
N1 C2 Cl4 123.9(2) . . ?
C3 C2 Cl4 128.5(2) . . ?
C3 C2 N1 107.6(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.0(3) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N1 C6 C7 111.1(2) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
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 . . ?

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
Cl5 C3 C2 Cl4 1.1(4) . . . . ?
Cl5 C3 C2 N1 178.6(2) . . . . ?
N2 C3 C2 Cl4 -177.8(2) . . . . ?
N2 C3 C2 N1 -0.4(3) . . . . ?
C1 N1 C2 Cl4 177.9(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N1 C6 C7 89.8(3) . . . . ?
C1 N2 C3 Cl5 -178.7(2) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C4 C5 -95.8(4) . . . . ?
C3 N2 C1 Au1 176.63(19) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 N2 C4 C5 83.4(4) . . . . ?
C2 N1 C1 Au1 -176.75(19) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C2 N1 C6 C7 -88.5(3) . . . . ?
C4 N2 C1 Au1 -4.0(4) . . . . ?
C4 N2 C1 N1 179.3(3) . . . . ?
C4 N2 C3 Cl5 1.9(4) . . . . ?
C4 N2 C3 C2 -179.1(3) . . . . ?
C6 N1 C1 Au1 4.7(4) . . . . ?
C6 N1 C1 N2 -178.7(2) . . . . ?
C6 N1 C2 Cl4 -3.5(4) . . . . ?
C6 N1 C2 C3 178.9(3) . . . . ?

_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_lv67_080_dcmpentvapdif_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1960928'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_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         'C9 H10 Au Cl3 N2'
_chemical_formula_sum            'C9 H10 Au Cl3 N2'
_chemical_formula_weight         449.51
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.793(5)
_cell_length_b                   13.984(9)
_cell_length_c                   11.539(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.78(2)
_cell_angle_gamma                90
_cell_volume                     1235.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.250
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    12.526
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.7423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7423
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3276
_reflns_number_total             3761
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+1.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C)
;
_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 0.59525(2) 0.35925(2) 0.10227(2) 0.01269(4) Uani 1 1 d . . . . .
Cl1 Cl 0.30605(10) 0.39539(7) 0.08394(7) 0.02398(18) Uani 1 1 d . . . . .
Cl2 Cl 0.55110(11) 0.29911(6) -0.08846(6) 0.02016(16) Uani 1 1 d . . . . .
Cl3 Cl 0.88708(11) 0.32905(8) 0.12943(8) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.7176(3) 0.48472(19) 0.3126(2) 0.0135(5) Uani 1 1 d . . . . .
N2 N 0.5986(3) 0.35234(18) 0.3612(2) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.6380(4) 0.4037(2) 0.2707(2) 0.0124(6) Uani 1 1 d . . . . .
C9 C 0.7823(4) 0.5596(2) 0.2442(3) 0.0181(7) Uani 1 1 d . . . . .
H9A H 0.909105 0.565555 0.269263 0.027 Uiso 1 1 calc GR . . . .
H9B H 0.726378 0.620425 0.256969 0.027 Uiso 1 1 calc GR . . . .
H9C H 0.754942 0.543031 0.160187 0.027 Uiso 1 1 calc GR . . . .
C8 C 0.8010(4) 0.5558(2) 0.5180(3) 0.0165(6) Uani 1 1 d . . . . .
H8 H 0.850914 0.613539 0.496129 0.020 Uiso 1 1 calc R . . . .
C2 C 0.7319(4) 0.4865(2) 0.4351(3) 0.0135(6) Uani 1 1 d . . . . .
C3 C 0.6570(4) 0.4026(2) 0.4658(3) 0.0127(6) Uani 1 1 d . . . . .
C4 C 0.5091(4) 0.2602(2) 0.3548(3) 0.0172(6) Uani 1 1 d . . . . .
H4A H 0.474835 0.240827 0.272105 0.026 Uiso 1 1 calc GR . . . .
H4B H 0.404702 0.265884 0.390319 0.026 Uiso 1 1 calc GR . . . .
H4C H 0.587660 0.212052 0.397782 0.026 Uiso 1 1 calc GR . . . .
C7 C 0.7919(4) 0.5350(3) 0.6345(3) 0.0185(7) Uani 1 1 d . . . . .
H7 H 0.837547 0.579735 0.694250 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7173(4) 0.4495(2) 0.6668(3) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.713676 0.438250 0.747524 0.021 Uiso 1 1 calc R . . . .
C5 C 0.6489(4) 0.3815(2) 0.5832(3) 0.0153(6) Uani 1 1 d . . . . .
H5 H 0.599220 0.323548 0.604651 0.018 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 2.2807(16) . ?
Au1 Cl2 2.3208(15) . ?
Au1 Cl3 2.2764(16) . ?
Au1 C1 2.008(3) . ?
N1 C1 1.338(4) . ?
N1 C9 1.457(4) . ?
N1 C2 1.397(4) . ?
N2 C1 1.349(4) . ?
N2 C3 1.397(4) . ?
N2 C4 1.460(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C2 1.397(4) . ?
C8 C7 1.390(5) . ?
C2 C3 1.386(4) . ?
C3 C5 1.400(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.409(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C5 H5 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
Cl1 Au1 Cl2 91.36(3) . . ?
Cl3 Au1 Cl1 176.73(3) . . ?
Cl3 Au1 Cl2 91.74(4) . . ?
C1 Au1 Cl1 90.19(9) . . ?
C1 Au1 Cl2 176.68(9) . . ?
C1 Au1 Cl3 86.77(9) . . ?
C1 N1 C9 126.6(3) . . ?
C1 N1 C2 109.0(3) . . ?
C2 N1 C9 124.4(3) . . ?
C1 N2 C3 108.4(3) . . ?
C1 N2 C4 127.3(3) . . ?
C3 N2 C4 124.2(3) . . ?
N1 C1 Au1 126.4(2) . . ?
N1 C1 N2 109.2(3) . . ?
N2 C1 Au1 124.3(2) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C8 H8 122.2 . . ?
C7 C8 H8 122.2 . . ?
C7 C8 C2 115.7(3) . . ?
C8 C2 N1 130.7(3) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 C8 122.7(3) . . ?
N2 C3 C5 131.6(3) . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 C5 121.5(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 H7 118.9 . . ?
C8 C7 C6 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C3 C5 H5 121.7 . . ?
C6 C5 C3 116.6(3) . . ?
C6 C5 H5 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.3(3) . . . . ?
N1 C2 C3 C5 -179.8(3) . . . . ?
N2 C3 C5 C6 -178.5(3) . . . . ?
C1 N1 C2 C8 -178.6(3) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C1 N2 C3 C2 0.5(3) . . . . ?
C1 N2 C3 C5 180.0(3) . . . . ?
C9 N1 C1 Au1 3.2(4) . . . . ?
C9 N1 C1 N2 179.6(3) . . . . ?
C9 N1 C2 C8 2.1(5) . . . . ?
C9 N1 C2 C3 -179.3(3) . . . . ?
C8 C2 C3 N2 178.4(3) . . . . ?
C8 C2 C3 C5 -1.1(5) . . . . ?
C8 C7 C6 C5 0.1(5) . . . . ?
C2 N1 C1 Au1 -176.1(2) . . . . ?
C2 N1 C1 N2 0.3(3) . . . . ?
C2 C8 C7 C6 -0.2(5) . . . . ?
C2 C3 C5 C6 1.0(5) . . . . ?
C3 N2 C1 Au1 176.0(2) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C4 N2 C1 Au1 -4.5(4) . . . . ?
C4 N2 C1 N1 179.0(3) . . . . ?
C4 N2 C3 C2 -179.1(3) . . . . ?
C4 N2 C3 C5 0.4(5) . . . . ?
C7 C8 C2 N1 179.1(3) . . . . ?
C7 C8 C2 C3 0.7(4) . . . . ?
C7 C6 C5 C3 -0.5(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_lv67-29car-soe_pl
_database_code_depnum_ccdc_archive 'CCDC 1960927'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_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         'C26 H22 Au Cl3 N2 O4, C H Cl3'
_chemical_formula_sum            'C27 H23 Au Cl6 N2 O4'
_chemical_formula_weight         849.14
_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 0.0030 0.0020 '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 -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9973(15)
_cell_length_b                   12.2343(12)
_cell_length_c                   17.0500(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.282(2)
_cell_angle_gamma                90
_cell_volume                     3044.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.389
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1383 before and 0.0470 after correction. 
The Ratio of minimum to maximum transmission is 0.7394. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7394
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6765
_reflns_number_total             7604
_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       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+3.9973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0558
_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
2.a Ternary CH refined with riding coordinates:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C15(H15), C22(H22), C23(H23), C6(H6), C3(H3), C14(H14),
 C26(H26), C24(H24), C2(H2), C25(H25), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C)
;
_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 0.85241(2) -0.04763(2) 0.62708(2) 0.01257(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69720(4) -0.01558(5) 0.59132(4) 0.01446(12) Uani 1 1 d . . . . .
Cl2 Cl 1.00799(4) -0.07465(5) 0.65588(4) 0.01742(13) Uani 1 1 d . . . . .
Cl3 Cl 0.83057(5) -0.20808(5) 0.69210(4) 0.02200(14) Uani 1 1 d . . . . .
O2 O 0.96411(15) -0.06538(18) 0.90866(14) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.83355(14) -0.06165(16) 0.95093(12) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.65095(14) 0.65161(16) 0.51877(11) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.58240(16) 0.52648(17) 0.42855(13) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.89521(15) 0.18881(18) 0.59869(13) 0.0140(4) Uani 1 1 d . . . . .
N1 N 0.84499(16) 0.10132(18) 0.48766(13) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.86782(18) 0.0904(2) 0.56844(15) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.8876(2) -0.0309(2) 0.90266(16) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.84476(19) 0.0516(2) 0.84148(15) 0.0141(5) Uani 1 1 d . . . . .
C4 C 0.93109(19) 0.2159(2) 0.68528(15) 0.0155(5) Uani 1 1 d . . . . .
H4A H 0.938440 0.296114 0.691266 0.019 Uiso 1 1 calc R . . . .
H4B H 0.992193 0.182081 0.704375 0.019 Uiso 1 1 calc R . . . .
C10 C 0.75430(19) 0.0862(2) 0.82986(16) 0.0168(5) Uani 1 1 d . . . . .
H10 H 0.715391 0.055337 0.860791 0.020 Uiso 1 1 calc R . . . .
C11 C 0.72114(19) 0.1664(2) 0.77252(16) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.659128 0.189209 0.764280 0.021 Uiso 1 1 calc R . . . .
C15 C 0.7352(2) 0.4906(2) 0.62474(16) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.756558 0.563559 0.634071 0.023 Uiso 1 1 calc R . . . .
C22 C 0.8542(2) -0.0792(2) 0.42804(16) 0.0186(5) Uani 1 1 d . . . . .
H22 H 0.910747 -0.092696 0.465336 0.022 Uiso 1 1 calc R . . . .
C23 C 0.8165(2) -0.1565(2) 0.36962(17) 0.0218(6) Uani 1 1 d . . . . .
H23 H 0.847775 -0.223289 0.366501 0.026 Uiso 1 1 calc R . . . .
C6 C 0.90058(19) 0.0962(2) 0.79438(15) 0.0152(5) Uani 1 1 d . . . . .
H6 H 0.962012 0.071507 0.801864 0.018 Uiso 1 1 calc R . . . .
C3 C 0.8890(2) 0.2636(2) 0.53681(17) 0.0192(6) Uani 1 1 d . . . . .
H3 H 0.904060 0.339042 0.542334 0.023 Uiso 1 1 calc R . . . .
C13 C 0.73959(18) 0.3016(2) 0.66750(15) 0.0152(5) Uani 1 1 d . . . . .
C14 C 0.7725(2) 0.4086(2) 0.67862(16) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.820969 0.425532 0.723561 0.023 Uiso 1 1 calc R . . . .
C12 C 0.77747(18) 0.2141(2) 0.72675(15) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.86814(18) 0.1761(2) 0.73671(15) 0.0139(5) Uani 1 1 d . . . . .
C26 C 0.7245(2) 0.0395(2) 0.37673(17) 0.0211(6) Uani 1 1 d . . . . .
H26 H 0.693837 0.106954 0.379057 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8071(2) 0.0175(2) 0.43019(15) 0.0160(5) Uani 1 1 d . . . . .
C24 C 0.7336(2) -0.1361(3) 0.31616(17) 0.0238(6) Uani 1 1 d . . . . .
H24 H 0.708231 -0.189310 0.276763 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6667(2) 0.4661(2) 0.55733(17) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.8577(2) 0.2091(2) 0.46719(16) 0.0192(6) Uani 1 1 d . . . . .
H2 H 0.846508 0.238813 0.414335 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6873(2) -0.0391(3) 0.31954(18) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.630283 -0.026142 0.282879 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8748(2) -0.1353(2) 1.01615(17) 0.0229(6) Uani 1 1 d . . . . .
H9A H 0.910181 -0.191500 0.995763 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.826514 -0.170125 1.037545 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.915475 -0.093829 1.059104 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.6278(2) 0.5491(2) 0.49460(17) 0.0180(5) Uani 1 1 d . . . . .
C18 C 0.6224(2) 0.7344(2) 0.45759(18) 0.0251(6) Uani 1 1 d . . . . .
H18A H 0.647108 0.717091 0.410590 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.645512 0.805868 0.479188 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.555382 0.736476 0.441553 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.6684(2) 0.2782(2) 0.60106(17) 0.0208(6) Uani 1 1 d . . . . .
H20 H 0.643866 0.206402 0.593630 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6334(2) 0.3596(2) 0.54582(17) 0.0218(6) Uani 1 1 d . . . . .
H19 H 0.586356 0.342546 0.499813 0.026 Uiso 1 1 calc R . . . .
Cl4 Cl 0.48284(5) 0.61040(7) 0.07746(4) 0.02848(16) Uani 1 1 d . . . . .
Cl5 Cl 0.51336(5) 0.81748(6) 0.16137(4) 0.02700(16) Uani 1 1 d . . . . .
Cl6 Cl 0.55279(7) 0.61513(7) 0.25124(5) 0.03637(19) Uani 1 1 d . . . . .
C27 C 0.5526(2) 0.6817(3) 0.15952(17) 0.0233(6) Uani 1 1 d . . . . .
H27 H 0.616733 0.683278 0.151928 0.028 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 2.3004(7) . ?
Au1 Cl2 2.2953(7) . ?
Au1 Cl3 2.3144(7) . ?
Au1 C1 2.003(3) . ?
O2 C8 1.204(4) . ?
O1 C8 1.335(3) . ?
O1 C9 1.454(3) . ?
O3 C17 1.341(3) . ?
O3 C18 1.447(3) . ?
O4 C17 1.207(3) . ?
N2 C1 1.336(3) . ?
N2 C4 1.488(3) . ?
N2 C3 1.383(3) . ?
N1 C1 1.347(3) . ?
N1 C21 1.441(3) . ?
N1 C2 1.389(3) . ?
C8 C7 1.487(4) . ?
C7 C10 1.391(4) . ?
C7 C6 1.397(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(4) . ?
C15 C16 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C21 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.348(4) . ?
C13 C14 1.397(4) . ?
C13 C12 1.492(4) . ?
C13 C20 1.396(4) . ?
C14 H14 0.9500 . ?
C12 C5 1.410(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.385(4) . ?
C26 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C16 C17 1.493(4) . ?
C16 C19 1.393(4) . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(4) . ?
C19 H19 0.9500 . ?
Cl4 C27 1.772(3) . ?
Cl5 C27 1.765(3) . ?
Cl6 C27 1.762(3) . ?
C27 H27 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
Cl1 Au1 Cl3 91.47(2) . . ?
Cl2 Au1 Cl1 176.64(2) . . ?
Cl2 Au1 Cl3 91.38(3) . . ?
C1 Au1 Cl1 87.12(8) . . ?
C1 Au1 Cl2 90.00(8) . . ?
C1 Au1 Cl3 178.31(8) . . ?
C8 O1 C9 115.7(2) . . ?
C17 O3 C18 114.9(2) . . ?
C1 N2 C4 126.3(2) . . ?
C1 N2 C3 109.9(2) . . ?
C3 N2 C4 123.7(2) . . ?
C1 N1 C21 126.3(2) . . ?
C1 N1 C2 109.5(2) . . ?
C2 N1 C21 124.1(2) . . ?
N2 C1 Au1 128.85(19) . . ?
N2 C1 N1 106.8(2) . . ?
N1 C1 Au1 124.21(19) . . ?
O2 C8 O1 123.4(3) . . ?
O2 C8 C7 123.2(3) . . ?
O1 C8 C7 113.4(2) . . ?
C10 C7 C8 123.8(2) . . ?
C10 C7 C6 119.5(2) . . ?
C6 C7 C8 116.7(2) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 111.9(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C7 C10 H10 120.2 . . ?
C7 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.5 . . ?
C14 C13 C12 120.9(2) . . ?
C20 C13 C14 118.9(2) . . ?
C20 C13 C12 120.2(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 C5 118.9(2) . . ?
C5 C12 C13 121.6(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C12 119.1(2) . . ?
C12 C5 C4 122.6(2) . . ?
C21 C26 H26 120.6 . . ?
C21 C26 C25 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C22 C21 N1 120.2(3) . . ?
C22 C21 C26 122.2(3) . . ?
C26 C21 N1 117.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C15 C16 C17 122.7(2) . . ?
C15 C16 C19 119.5(3) . . ?
C19 C16 C17 117.8(2) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C17 C16 112.6(2) . . ?
O4 C17 O3 123.5(3) . . ?
O4 C17 C16 123.8(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C20 H20 119.9 . . ?
C19 C20 C13 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C16 C19 H19 119.7 . . ?
C20 C19 C16 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
Cl4 C27 H27 108.6 . . ?
Cl5 C27 Cl4 109.79(16) . . ?
Cl5 C27 H27 108.6 . . ?
Cl6 C27 Cl4 110.71(17) . . ?
Cl6 C27 Cl5 110.59(16) . . ?
Cl6 C27 H27 108.6 . . ?

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
O2 C8 C7 C10 175.0(3) . . . . ?
O2 C8 C7 C6 -5.6(4) . . . . ?
O1 C8 C7 C10 -5.9(4) . . . . ?
O1 C8 C7 C6 173.5(2) . . . . ?
N2 C4 C5 C6 115.8(3) . . . . ?
N2 C4 C5 C12 -62.1(3) . . . . ?
N2 C3 C2 N1 0.1(3) . . . . ?
C1 N2 C4 C5 -51.5(4) . . . . ?
C1 N2 C3 C2 -0.4(3) . . . . ?
C1 N1 C21 C22 -58.2(4) . . . . ?
C1 N1 C21 C26 123.7(3) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C8 C7 C10 C11 178.1(2) . . . . ?
C8 C7 C6 C5 -178.3(2) . . . . ?
C7 C10 C11 C12 -0.7(4) . . . . ?
C7 C6 C5 C4 -176.8(2) . . . . ?
C7 C6 C5 C12 1.1(4) . . . . ?
C4 N2 C1 Au1 7.3(4) . . . . ?
C4 N2 C1 N1 -177.0(2) . . . . ?
C4 N2 C3 C2 177.2(2) . . . . ?
C10 C7 C6 C5 1.0(4) . . . . ?
C10 C11 C12 C13 -178.5(2) . . . . ?
C10 C11 C12 C5 2.9(4) . . . . ?
C11 C12 C5 C4 174.8(2) . . . . ?
C11 C12 C5 C6 -3.1(4) . . . . ?
C15 C16 C17 O3 -13.6(4) . . . . ?
C15 C16 C17 O4 164.6(3) . . . . ?
C15 C16 C19 C20 -0.2(5) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C22 C21 N1 -177.8(2) . . . . ?
C23 C22 C21 C26 0.1(4) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C6 C7 C10 C11 -1.3(4) . . . . ?
C3 N2 C1 Au1 -175.1(2) . . . . ?
C3 N2 C1 N1 0.6(3) . . . . ?
C3 N2 C4 C5 131.2(3) . . . . ?
C13 C12 C5 C4 -3.7(4) . . . . ?
C13 C12 C5 C6 178.4(2) . . . . ?
C13 C20 C19 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 -176.2(3) . . . . ?
C14 C15 C16 C19 2.4(4) . . . . ?
C14 C13 C12 C11 113.8(3) . . . . ?
C14 C13 C12 C5 -67.6(4) . . . . ?
C14 C13 C20 C19 2.1(4) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C12 C13 C20 C19 -179.8(3) . . . . ?
C21 N1 C1 Au1 -0.6(4) . . . . ?
C21 N1 C1 N2 -176.5(2) . . . . ?
C21 N1 C2 C3 176.4(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C16 C15 C14 C13 -2.4(4) . . . . ?
C2 N1 C1 Au1 175.4(2) . . . . ?
C2 N1 C1 N2 -0.5(3) . . . . ?
C2 N1 C21 C22 126.3(3) . . . . ?
C2 N1 C21 C26 -51.7(4) . . . . ?
C25 C26 C21 N1 178.7(3) . . . . ?
C25 C26 C21 C22 0.7(4) . . . . ?
C9 O1 C8 O2 4.0(4) . . . . ?
C9 O1 C8 C7 -175.1(2) . . . . ?
C17 C16 C19 C20 178.5(3) . . . . ?
C18 O3 C17 O4 -3.9(4) . . . . ?
C18 O3 C17 C16 174.3(2) . . . . ?
C20 C13 C14 C15 0.1(4) . . . . ?
C20 C13 C12 C11 -64.2(4) . . . . ?
C20 C13 C12 C5 114.3(3) . . . . ?
C19 C16 C17 O3 167.7(3) . . . . ?
C19 C16 C17 O4 -14.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
