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

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

data_cu_cb6au04_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2014662'
loop_
_audit_author_name
_audit_author_address
'xian-meng song'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au Cl4), C36 H36 N24 O12, 8(H2 O), 6(H O)'
_chemical_formula_sum            'C36 H58 Au2 Cl8 N24 O26'
_chemical_formula_weight         1920.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.1425(9)
_cell_length_b                   16.4681(9)
_cell_length_c                   12.6844(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.264(2)
_cell_angle_gamma                90
_cell_volume                     3366.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.746
_cell_measurement_theta_min      0.706
_shelx_estimated_absorpt_T_max   0.384
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    11.825
_exptl_absorpt_correction_T_max  27.67
_exptl_absorpt_correction_T_min  2.00
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_min         3.490
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3189
_reflns_number_total             3194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.121
_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)+(0.0210P)²+22.9426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H00H-H00J
 3 with sigma of 0.01
 H00H-H00K
 2.5 with sigma of 0.01
3. Others
 Fixed Sof: H00S(0.5)
4.a Free rotating group:
 O00F(H00H,H00I), O00O(H00J,H00K), O00Q(H00Q), O00S(H00S)
4.b Ternary CH refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00R(H00R)
4.c Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00M(H00C,H00D), C00P(H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.44379(2) 0.000000 0.84954(2) 0.01667(8) Uani 1 2 d S T P . .
Cl02 Cl 0.36112(8) 0.000000 0.98916(10) 0.0275(3) Uani 1 2 d S T P . .
Cl03 Cl 0.44285(6) 0.13833(5) 0.85066(8) 0.0327(2) Uani 1 1 d . . . . .
Cl04 Cl 0.52379(12) 0.000000 0.70716(14) 0.0512(4) Uani 1 2 d S T P . .
O005 O 0.28532(13) 0.33553(13) 0.46944(17) 0.0143(4) Uani 1 1 d . . . . .
O006 O 0.38485(13) 0.32754(14) 0.73250(18) 0.0188(5) Uani 1 1 d . . . . .
N007 N 0.40039(15) 0.25407(15) 0.45361(19) 0.0117(5) Uani 1 1 d . . . . .
N008 N 0.46754(15) 0.25097(16) 0.6288(2) 0.0124(5) Uani 1 1 d . . . . .
O009 O 0.2274(2) 0.500000 0.3359(3) 0.0183(7) Uani 1 2 d S T P . .
N00A N 0.33976(15) 0.30869(16) 0.3092(2) 0.0126(5) Uani 1 1 d . . . . .
N00B N 0.30298(16) 0.43254(16) 0.2144(2) 0.0139(5) Uani 1 1 d . . . . .
N00C N 0.43621(16) 0.43280(17) 0.1305(2) 0.0163(5) Uani 1 1 d . . . . .
O00D O 0.5615(2) 0.500000 0.1301(3) 0.0231(7) Uani 1 2 d S T P . .
N00E N 0.52597(15) 0.31156(16) 0.7695(2) 0.0134(5) Uani 1 1 d . . . . .
O00F O 0.21200(18) 0.38351(18) 0.6427(2) 0.0382(7) Uani 1 1 d . . . . .
H00H H 0.231258 0.427293 0.673685 0.057 Uiso 1 1 d DG . . . .
H00I H 0.251671 0.359458 0.611060 0.057 Uiso 1 1 d G . . . .
C00G C 0.40753(18) 0.26249(18) 0.2687(2) 0.0116(6) Uani 1 1 d . . . . .
H00G H 0.387284 0.221272 0.215385 0.014 Uiso 1 1 calc R . . . .
C00H C 0.2742(3) 0.500000 0.2637(3) 0.0137(9) Uani 1 2 d S T P . .
C00I C 0.45248(19) 0.29996(19) 0.7120(2) 0.0126(6) Uani 1 1 d . . . . .
C00J C 0.27863(18) 0.35164(19) 0.2432(2) 0.0138(6) Uani 1 1 d . . . . .
H00A H 0.266719 0.319813 0.177892 0.017 Uiso 1 1 calc R . . . .
H00B H 0.226606 0.355058 0.280699 0.017 Uiso 1 1 calc R . . . .
C00K C 0.33690(17) 0.30315(18) 0.4165(2) 0.0106(6) Uani 1 1 d . . . . .
C00L C 0.4859(3) 0.500000 0.1316(3) 0.0154(9) Uani 1 2 d S T P . .
C00M C 0.5306(2) 0.3513(2) 0.8708(2) 0.0165(6) Uani 1 1 d . . . . .
H00C H 0.565691 0.318200 0.920836 0.020 Uiso 1 1 calc R . . . .
H00D H 0.474236 0.353415 0.897609 0.020 Uiso 1 1 calc R . . . .
C00N C 0.55208(17) 0.22195(19) 0.6303(2) 0.0111(6) Uani 1 1 d . . . . .
H00N H 0.555045 0.161360 0.633953 0.013 Uiso 1 1 calc R . . . .
O00O O 0.2706(2) 0.4178(3) 0.8409(3) 0.0595(11) Uani 1 1 d . . . . .
H00J H 0.296132 0.434404 0.899220 0.089 Uiso 1 1 d DG . . . .
H00K H 0.240134 0.377484 0.860027 0.089 Uiso 1 1 d DG . . . .
C00P C 0.40248(18) 0.21881(19) 0.5582(2) 0.0132(6) Uani 1 1 d . . . . .
H00E H 0.348387 0.228484 0.589084 0.016 Uiso 1 1 calc R . . . .
H00F H 0.409985 0.159357 0.552226 0.016 Uiso 1 1 calc R . . . .
O00Q O 0.1906(2) 0.3040(2) 0.9602(2) 0.0494(9) Uani 1 1 d . . . . .
H00Q H 0.154450 0.321045 1.003497 0.074 Uiso 1 1 d G . . . .
C00R C 0.34867(18) 0.45255(19) 0.1226(2) 0.0134(6) Uani 1 1 d . . . . .
H00R H 0.320808 0.430305 0.056360 0.016 Uiso 1 1 calc R . . . .
O00S O 0.1709(3) 0.500000 0.5269(3) 0.0500(13) Uani 1 2 d S T P . .
H00S H 0.191980 0.457292 0.558602 0.075 Uiso 0.5 1 d G . . . .


_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
Au01 Cl02 2.2774(11) . ?
Au01 Cl03 2.2781(9) 6 ?
Au01 Cl03 2.2781(9) . ?
Au01 Cl04 2.2792(14) . ?
O005 C00K 1.221(4) . ?
O006 C00I 1.224(4) . ?
N007 C00K 1.367(4) . ?
N007 C00N 1.447(4) 2_656 ?
N007 C00P 1.447(4) . ?
N008 C00I 1.361(4) . ?
N008 C00N 1.445(4) . ?
N008 C00P 1.442(4) . ?
O009 C00H 1.220(6) . ?
N00A C00G 1.450(4) . ?
N00A C00J 1.443(4) . ?
N00A C00K 1.368(4) . ?
N00B C00H 1.368(4) . ?
N00B C00J 1.442(4) . ?
N00B C00R 1.451(4) . ?
N00C C00L 1.367(4) . ?
N00C C00M 1.445(4) 2_656 ?
N00C C00R 1.448(4) . ?
O00D C00L 1.221(6) . ?
N00E C00G 1.449(4) 2_656 ?
N00E C00I 1.371(4) . ?
N00E C00M 1.440(4) . ?
O00F H00H 0.8699 . ?
O00F H00I 0.8704 . ?
C00G H00G 1.0000 . ?
C00G C00N 1.555(4) 2_656 ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00M H00C 0.9900 . ?
C00M H00D 0.9900 . ?
C00N H00N 1.0000 . ?
O00O H00J 0.8700 . ?
O00O H00K 0.8696 . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
O00Q H00Q 0.8702 . ?
C00R C00R 1.563(6) 6_565 ?
C00R H00R 1.0000 . ?
O00S H00S 0.8694 . ?
O00S H00S 0.87(13) 6_565 ?

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
Cl02 Au01 Cl03 89.47(2) . 6 ?
Cl02 Au01 Cl03 89.47(2) . . ?
Cl02 Au01 Cl04 178.64(6) . . ?
Cl03 Au01 Cl03 178.92(5) 6 . ?
Cl03 Au01 Cl04 90.53(2) . . ?
Cl03 Au01 Cl04 90.53(2) 6 . ?
C00K N007 C00N 112.4(2) . 2_656 ?
C00K N007 C00P 122.0(2) . . ?
C00N N007 C00P 122.8(2) 2_656 . ?
C00I N008 C00N 113.4(2) . . ?
C00I N008 C00P 122.9(3) . . ?
C00P N008 C00N 122.7(3) . . ?
C00J N00A C00G 123.8(2) . . ?
C00K N00A C00G 112.7(2) . . ?
C00K N00A C00J 123.3(2) . . ?
C00H N00B C00J 122.0(3) . . ?
C00H N00B C00R 112.5(3) . . ?
C00J N00B C00R 124.8(3) . . ?
C00L N00C C00M 122.3(3) . 2_656 ?
C00L N00C C00R 112.9(3) . . ?
C00M N00C C00R 124.7(3) 2_656 . ?
C00I N00E C00G 112.3(2) . 2_656 ?
C00I N00E C00M 122.6(3) . . ?
C00M N00E C00G 123.4(2) . 2_656 ?
H00H O00F H00I 109.4 . . ?
N00A C00G H00G 111.8 . . ?
N00A C00G C00N 102.9(2) . 2_656 ?
N00E C00G N00A 114.5(2) 2_656 . ?
N00E C00G H00G 111.8 2_656 . ?
N00E C00G C00N 103.4(2) 2_656 2_656 ?
C00N C00G H00G 111.8 2_656 . ?
O009 C00H N00B 125.67(19) . 6_565 ?
O009 C00H N00B 125.67(19) . . ?
N00B C00H N00B 108.6(4) 6_565 . ?
O006 C00I N008 125.9(3) . . ?
O006 C00I N00E 126.2(3) . . ?
N008 C00I N00E 108.0(3) . . ?
N00A C00J H00A 108.7 . . ?
N00A C00J H00B 108.7 . . ?
N00B C00J N00A 114.4(2) . . ?
N00B C00J H00A 108.7 . . ?
N00B C00J H00B 108.7 . . ?
H00A C00J H00B 107.6 . . ?
O005 C00K N007 126.2(3) . . ?
O005 C00K N00A 125.5(3) . . ?
N007 C00K N00A 108.3(2) . . ?
N00C C00L N00C 108.1(4) 6_565 . ?
O00D C00L N00C 125.91(19) . 6_565 ?
O00D C00L N00C 125.91(19) . . ?
N00C C00M H00C 108.7 2_656 . ?
N00C C00M H00D 108.7 2_656 . ?
N00E C00M N00C 114.3(2) . 2_656 ?
N00E C00M H00C 108.7 . . ?
N00E C00M H00D 108.7 . . ?
H00C C00M H00D 107.6 . . ?
N007 C00N C00G 103.5(2) 2_656 2_656 ?
N007 C00N H00N 111.9 2_656 . ?
N008 C00N N007 114.2(2) . 2_656 ?
N008 C00N C00G 102.7(2) . 2_656 ?
N008 C00N H00N 111.9 . . ?
C00G C00N H00N 111.9 2_656 . ?
H00J O00O H00K 104.5 . . ?
N007 C00P H00E 108.8 . . ?
N007 C00P H00F 108.8 . . ?
N008 C00P N007 113.6(2) . . ?
N008 C00P H00E 108.8 . . ?
N008 C00P H00F 108.8 . . ?
H00E C00P H00F 107.7 . . ?
N00B C00R C00R 103.13(16) . 6_565 ?
N00B C00R H00R 111.5 . . ?
N00C C00R N00B 115.6(2) . . ?
N00C C00R C00R 102.98(17) . 6_565 ?
N00C C00R H00R 111.5 . . ?
C00R C00R H00R 111.5 6_565 . ?
H00S O00S H00S 108.0 . 6_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 137.1 26.3 ?
2 0.500 0.500 0.500 137.1 26.3 ?

_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_mo_cb8au2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2014664'
loop_
_audit_author_name
_audit_author_address
'xian-meng song'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.11(Au Cl4), 0.05(C48 H48 N32 O16), 0.43(H2 O), 0.01(H3 O3)'
_chemical_formula_sum            'C H Au Cl N O'
_chemical_formula_weight         275.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.2990(12)
_cell_length_b                   29.2990(12)
_cell_length_c                   26.3901(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19619.0(19)
_cell_formula_units_Z            168
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      27.1466
_cell_measurement_theta_min      2.2257
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    31.891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    3.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             19824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56238
_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         27.513
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      185.31
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7402
_reflns_number_total             10030
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.025
_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)+(0.0561P)²+106.5227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1B-H11A
 2.5 with sigma of 0.01
3. Others
 Fixed Sof: H13(0.33333)
4.a Free rotating group:
 O14(H14A,H14B), O11(H11A,H11B), O12(H12A,H12B), O13(H13), O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C011(H011), C014(H014), C016(H016), C017(H017),
 C01A(H01E), C01B(H01F)
4.c Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C018(H01C,H01D), C01D(H01G,H01H), C01G(H01I,H01J), C01I(H01K,
 H01L), C01J(H01M,H01N), C01L(H01O,H01P), C01M(H01Q,H01R)
;
_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
Au01 Au 0.80436(2) 0.23969(2) 0.78748(2) 0.03967(9) Uani 1 1 d . . . . .
Cl02 Cl 0.83635(11) 0.31694(8) 0.83048(7) 0.0843(7) Uani 1 1 d . . . . .
Cl03 Cl 0.74740(8) 0.25656(9) 0.74444(8) 0.0802(7) Uani 1 1 d . . . . .
Cl04 Cl 0.85432(8) 0.21836(9) 0.83647(9) 0.0779(6) Uani 1 1 d . . . . .
Cl00 Cl 0.77846(14) 0.16686(9) 0.74084(13) 0.1245(12) Uani 1 1 d . . . . .
O007 O 0.94104(13) 0.29430(14) 0.56835(12) 0.0297(8) Uani 1 1 d . . . . .
O008 O 0.79001(14) 0.32609(14) 0.43674(13) 0.0299(8) Uani 1 1 d . . . . .
O009 O 0.83375(13) 0.53605(14) 0.59563(13) 0.0299(8) Uani 1 1 d . . . . .
O00A O 1.10860(14) 0.62295(14) 0.67149(13) 0.0327(8) Uani 1 1 d . . . . .
O00B O 0.98444(14) 0.48755(13) 0.71237(15) 0.0334(8) Uani 1 1 d . . . . .
O00C O 0.91112(13) 0.34449(14) 0.68263(14) 0.0308(8) Uani 1 1 d . . . . .
O00D O 0.77448(15) 0.39608(15) 0.54587(13) 0.0344(8) Uani 1 1 d . . . . .
N00E N 0.83891(15) 0.48476(15) 0.65886(15) 0.0236(8) Uani 1 1 d . . . . .
N00F N 0.89634(15) 0.26861(16) 0.49195(14) 0.0237(8) Uani 1 1 d . . . . .
N00G N 0.95862(15) 0.54969(15) 0.70226(15) 0.0237(8) Uani 1 1 d . . . . .
O00H O 0.95743(16) 0.65651(17) 0.54331(16) 0.0467(10) Uani 1 1 d . . . . .
N00I N 0.85027(15) 0.37278(14) 0.68466(15) 0.0225(8) Uani 1 1 d . . . . .
N00J N 0.89712(15) 0.46508(15) 0.70877(15) 0.0248(8) Uani 1 1 d . . . . .
N00K N 0.79520(14) 0.28438(15) 0.50865(14) 0.0212(8) Uani 1 1 d . . . . .
N00L N 0.85236(15) 0.26574(16) 0.56121(14) 0.0238(8) Uani 1 1 d . . . . .
N00M N 0.83638(14) 0.30788(15) 0.63246(14) 0.0221(8) Uani 1 1 d . . . . .
N00N N 0.89751(15) 0.56965(15) 0.65834(15) 0.0245(8) Uani 1 1 d . . . . .
N00O N 1.10202(15) 0.68846(16) 0.63019(15) 0.0263(8) Uani 1 1 d . . . . .
N00P N 0.77852(15) 0.32564(16) 0.58011(14) 0.0240(8) Uani 1 1 d . . . . .
N00Q N 0.83562(16) 0.28080(17) 0.43893(14) 0.0267(9) Uani 1 1 d . . . . .
N00R N 0.97423(15) 0.64736(15) 0.62702(15) 0.0259(8) Uani 1 1 d . . . . .
N00S N 0.79851(15) 0.39486(15) 0.62891(14) 0.0228(8) Uani 1 1 d . . . . .
N00T N 1.04100(15) 0.70007(16) 0.57687(15) 0.0259(8) Uani 1 1 d . . . . .
N00U N 1.03515(15) 0.63233(16) 0.67732(15) 0.0255(8) Uani 1 1 d . . . . .
C00V C 1.08383(18) 0.64535(18) 0.66072(17) 0.0235(9) Uani 1 1 d . . . . .
C00W C 0.84250(18) 0.24667(18) 0.47413(17) 0.0232(9) Uani 1 1 d . . . . .
H00W H 0.828131 0.210210 0.460381 0.028 Uiso 1 1 calc R . . . .
C00Y C 0.90943(18) 0.55064(18) 0.70430(17) 0.0228(9) Uani 1 1 d . . . . .
H00Y H 0.907906 0.570077 0.734810 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.80546(17) 0.29994(17) 0.45912(17) 0.0220(9) Uani 1 1 d . . . . .
C011 C 0.81289(18) 0.24745(18) 0.52224(18) 0.0236(9) Uani 1 1 d . . . . .
H011 H 0.782543 0.211713 0.530192 0.028 Uiso 1 1 calc R . . . .
C012 C 0.84059(19) 0.26332(19) 0.61496(17) 0.0244(10) Uani 1 1 d . . . . .
H01A H 0.806994 0.230522 0.621915 0.029 Uiso 1 1 calc R . . . .
H01B H 0.868681 0.261750 0.634376 0.029 Uiso 1 1 calc R . . . .
C013 C 0.85485(18) 0.53060(18) 0.63346(17) 0.0223(9) Uani 1 1 d . . . . .
C014 C 1.06535(17) 0.70799(18) 0.62634(16) 0.0201(9) Uani 1 1 d . . . . .
H014 H 1.081353 0.745367 0.637992 0.024 Uiso 1 1 calc R . . . .
C015 C 0.95010(18) 0.49956(17) 0.70816(17) 0.0219(9) Uani 1 1 d . . . . .
C016 C 0.79955(17) 0.35706(17) 0.66372(16) 0.0199(9) Uani 1 1 d . . . . .
H016 H 0.772168 0.346504 0.690758 0.024 Uiso 1 1 calc R . . . .
C017 C 0.86678(18) 0.49196(18) 0.70622(17) 0.0233(9) Uani 1 1 d . . . . .
H017 H 0.843035 0.483744 0.736183 0.028 Uiso 1 1 calc R . . . .
C018 C 0.8743(2) 0.41095(17) 0.72546(18) 0.0261(10) Uani 1 1 d . . . . .
H01C H 0.847213 0.403866 0.751500 0.031 Uiso 1 1 calc R . . . .
H01D H 0.902145 0.406146 0.741510 0.031 Uiso 1 1 calc R . . . .
C019 C 0.90099(18) 0.27805(18) 0.54326(17) 0.0239(9) Uani 1 1 d . . . . .
C01A C 0.78867(16) 0.31016(17) 0.62931(16) 0.0190(8) Uani 1 1 d . . . . .
H01E H 0.757628 0.276705 0.641507 0.023 Uiso 1 1 calc R . . . .
C01B C 1.01919(17) 0.66970(17) 0.66063(17) 0.0204(9) Uani 1 1 d . . . . .
H01F H 1.014110 0.688403 0.689881 0.024 Uiso 1 1 calc R . . . .
C01C C 0.87097(17) 0.34237(17) 0.66813(17) 0.0221(9) Uani 1 1 d . . . . .
C01D C 0.9355(2) 0.2625(2) 0.46386(18) 0.0294(11) Uani 1 1 d . . . . .
H01G H 0.963646 0.266676 0.487445 0.035 Uiso 1 1 calc R . . . .
H01H H 0.918821 0.226420 0.449724 0.035 Uiso 1 1 calc R . . . .
C01E C 0.78316(18) 0.37388(19) 0.58135(18) 0.0255(10) Uani 1 1 d . . . . .
C01G C 0.92126(18) 0.62466(18) 0.6457(2) 0.0286(10) Uani 1 1 d . . . . .
H01I H 0.899360 0.628952 0.619631 0.034 Uiso 1 1 calc R . . . .
H01J H 0.921325 0.644344 0.676192 0.034 Uiso 1 1 calc R . . . .
C01H C 0.9876(2) 0.6667(2) 0.57929(19) 0.0291(10) Uani 1 1 d . . . . .
C01I C 0.79058(17) 0.43680(17) 0.64657(18) 0.0221(9) Uani 1 1 d . . . . .
H01K H 0.767896 0.424626 0.677076 0.026 Uiso 1 1 calc R . . . .
H01L H 0.771594 0.444730 0.620108 0.026 Uiso 1 1 calc R . . . .
C01J C 1.00860(18) 0.59474(18) 0.71752(18) 0.0252(10) Uani 1 1 d . . . . .
H01M H 1.002229 0.612862 0.745989 0.030 Uiso 1 1 calc R . . . .
H01N H 1.032049 0.581914 0.730008 0.030 Uiso 1 1 calc R . . . .
C01L C 0.75650(18) 0.28984(19) 0.53776(17) 0.0257(10) Uani 1 1 d . . . . .
H01O H 0.729846 0.254730 0.550639 0.031 Uiso 1 1 calc R . . . .
H01P H 0.738239 0.302541 0.515141 0.031 Uiso 1 1 calc R . . . .
C01M C 0.84293(18) 0.2793(2) 0.38471(17) 0.0272(10) Uani 1 1 d . . . . .
H01Q H 0.821656 0.291934 0.366828 0.033 Uiso 1 1 calc R . . . .
H01R H 0.829988 0.242357 0.374198 0.033 Uiso 1 1 calc R . . . .
O14 O 0.7468(2) 0.3178(2) 0.34292(19) 0.0673(15) Uani 1 1 d . . . . .
H14A H 0.755384 0.350038 0.335550 0.101 Uiso 1 1 d G . . . .
H14B H 0.761289 0.320148 0.372308 0.101 Uiso 1 1 d G . . . .
O11 O 1.1512(2) 0.6202(2) 0.7650(2) 0.0635(14) Uani 1 1 d . . . . .
H11A H 1.133560 0.627764 0.786488 0.095 Uiso 1 1 d DG . . . .
H11B H 1.170133 0.649219 0.748159 0.095 Uiso 1 1 d G . . . .
O12 O 0.7560(3) 0.4085(3) 0.44464(19) 0.0752(16) Uani 1 1 d . . . . .
H12A H 0.789968 0.421758 0.446198 0.113 Uiso 1 1 d G . . . .
H12B H 0.746104 0.405763 0.476101 0.113 Uiso 1 1 d G . . . .
O13 O 0.666667 0.333333 0.4185(4) 0.083(3) Uani 1 3 d S T P . .
H13 H 0.700489 0.347585 0.422987 0.124 Uiso 0.3333 1 d G . . . .
O1 O 1.1001(3) 0.6501(5) 0.8295(3) 0.129(3) Uani 1 1 d . . . . .
H1A H 1.119888 0.668832 0.854489 0.194 Uiso 1 1 d G . . . .
H1B H 1.068176 0.635447 0.841409 0.194 Uiso 1 1 d DG . . . .


_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
Au01 Cl02 2.2733(19) . ?
Au01 Cl03 2.2680(19) . ?
Au01 Cl04 2.2627(19) . ?
Au01 Cl00 2.241(2) . ?
O007 C019 1.218(6) . ?
O008 C00Z 1.220(5) . ?
O009 C013 1.226(5) . ?
O00A C00V 1.230(6) . ?
O00B C015 1.225(5) . ?
O00C C01C 1.209(5) . ?
O00D C01E 1.237(6) . ?
N00E C013 1.358(6) . ?
N00E C017 1.449(6) . ?
N00E C01I 1.447(6) . ?
N00F C00W 1.452(6) . ?
N00F C019 1.375(6) . ?
N00F C01D 1.451(6) . ?
N00G C00Y 1.456(6) . ?
N00G C015 1.370(6) . ?
N00G C01J 1.455(6) . ?
O00H C01H 1.229(6) . ?
N00I C016 1.429(6) . ?
N00I C018 1.455(6) . ?
N00I C01C 1.375(6) . ?
N00J C015 1.365(6) . ?
N00J C017 1.454(6) . ?
N00J C018 1.448(6) . ?
N00K C00Z 1.367(6) . ?
N00K C011 1.459(6) . ?
N00K C01L 1.443(6) . ?
N00L C011 1.436(6) . ?
N00L C012 1.453(6) . ?
N00L C019 1.368(6) . ?
N00M C012 1.447(6) . ?
N00M C01A 1.435(5) . ?
N00M C01C 1.382(6) . ?
N00N C00Y 1.448(6) . ?
N00N C013 1.368(6) . ?
N00N C01G 1.440(6) . ?
N00O C00V 1.362(6) . ?
N00O C014 1.452(6) . ?
N00O C01M 1.458(6) 10_766 ?
N00P C01A 1.454(6) . ?
N00P C01E 1.351(6) . ?
N00P C01L 1.445(6) . ?
N00Q C00W 1.451(6) . ?
N00Q C00Z 1.369(6) . ?
N00Q C01M 1.451(6) . ?
N00R C01B 1.445(6) . ?
N00R C01G 1.436(6) . ?
N00R C01H 1.356(6) . ?
N00S C016 1.451(6) . ?
N00S C01E 1.371(6) . ?
N00S C01I 1.438(6) . ?
N00T C014 1.450(6) . ?
N00T C01D 1.441(6) 10_766 ?
N00T C01H 1.369(6) . ?
N00U C00V 1.352(6) . ?
N00U C01B 1.457(6) . ?
N00U C01J 1.445(6) . ?
C00W H00W 1.0000 . ?
C00W C011 1.545(6) . ?
C00Y H00Y 1.0000 . ?
C00Y C017 1.540(6) . ?
C011 H011 1.0000 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C014 H014 1.0000 . ?
C014 C01B 1.546(6) . ?
C016 H016 1.0000 . ?
C016 C01A 1.542(6) . ?
C017 H017 1.0000 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C01A H01E 1.0000 . ?
C01B H01F 1.0000 . ?
C01D H01G 0.9900 . ?
C01D H01H 0.9900 . ?
C01G H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01I H01K 0.9900 . ?
C01I H01L 0.9900 . ?
C01J H01M 0.9900 . ?
C01J H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01L H01P 0.9900 . ?
C01M H01Q 0.9900 . ?
C01M H01R 0.9900 . ?
O14 H14A 0.8686 . ?
O14 H14B 0.8697 . ?
O11 H11A 0.8671 . ?
O11 H11B 0.8713 . ?
O12 H12A 0.8698 . ?
O12 H12B 0.8697 . ?
O13 H13 0.9(3) 3_665 ?
O13 H13 0.8699 . ?
O13 H13 0.9(3) 2_655 ?
O1 H1A 0.8692 . ?
O1 H1B 0.8696 . ?

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
Cl03 Au01 Cl02 90.86(9) . . ?
Cl04 Au01 Cl02 89.33(9) . . ?
Cl04 Au01 Cl03 173.96(8) . . ?
Cl00 Au01 Cl02 175.34(12) . . ?
Cl00 Au01 Cl03 89.81(11) . . ?
Cl00 Au01 Cl04 90.49(11) . . ?
C013 N00E C017 113.0(4) . . ?
C013 N00E C01I 122.4(4) . . ?
C01I N00E C017 122.8(4) . . ?
C019 N00F C00W 112.6(4) . . ?
C019 N00F C01D 121.5(4) . . ?
C01D N00F C00W 122.1(4) . . ?
C015 N00G C00Y 111.4(4) . . ?
C015 N00G C01J 120.2(4) . . ?
C01J N00G C00Y 122.0(4) . . ?
C016 N00I C018 124.0(4) . . ?
C01C N00I C016 113.1(4) . . ?
C01C N00I C018 122.1(4) . . ?
C015 N00J C017 112.1(4) . . ?
C015 N00J C018 123.1(4) . . ?
C018 N00J C017 122.3(4) . . ?
C00Z N00K C011 112.4(4) . . ?
C00Z N00K C01L 121.7(4) . . ?
C01L N00K C011 122.8(4) . . ?
C011 N00L C012 123.6(4) . . ?
C019 N00L C011 112.9(4) . . ?
C019 N00L C012 122.8(4) . . ?
C01A N00M C012 123.2(4) . . ?
C01C N00M C012 121.0(4) . . ?
C01C N00M C01A 112.4(4) . . ?
C013 N00N C00Y 112.1(4) . . ?
C013 N00N C01G 123.6(4) . . ?
C01G N00N C00Y 123.4(4) . . ?
C00V N00O C014 112.6(4) . . ?
C00V N00O C01M 123.6(4) . 10_766 ?
C014 N00O C01M 121.5(4) . 10_766 ?
C01E N00P C01A 112.0(4) . . ?
C01E N00P C01L 123.6(4) . . ?
C01L N00P C01A 123.4(4) . . ?
C00Z N00Q C00W 111.9(4) . . ?
C00Z N00Q C01M 122.1(4) . . ?
C01M N00Q C00W 122.5(4) . . ?
C01G N00R C01B 121.9(4) . . ?
C01H N00R C01B 111.9(4) . . ?
C01H N00R C01G 122.2(4) . . ?
C01E N00S C016 111.4(4) . . ?
C01E N00S C01I 121.5(4) . . ?
C01I N00S C016 121.4(4) . . ?
C01D N00T C014 122.7(4) 10_766 . ?
C01H N00T C014 111.5(4) . . ?
C01H N00T C01D 121.2(4) . 10_766 ?
C00V N00U C01B 112.3(4) . . ?
C00V N00U C01J 122.9(4) . . ?
C01J N00U C01B 122.8(4) . . ?
O00A C00V N00O 124.7(4) . . ?
O00A C00V N00U 126.5(5) . . ?
N00U C00V N00O 108.8(4) . . ?
N00F C00W H00W 112.0 . . ?
N00F C00W C011 102.8(3) . . ?
N00Q C00W N00F 113.4(4) . . ?
N00Q C00W H00W 112.0 . . ?
N00Q C00W C011 104.1(3) . . ?
C011 C00W H00W 112.0 . . ?
N00G C00Y H00Y 111.5 . . ?
N00G C00Y C017 103.8(3) . . ?
N00N C00Y N00G 114.1(4) . . ?
N00N C00Y H00Y 111.5 . . ?
N00N C00Y C017 103.9(4) . . ?
C017 C00Y H00Y 111.5 . . ?
O008 C00Z N00K 125.7(4) . . ?
O008 C00Z N00Q 125.9(4) . . ?
N00K C00Z N00Q 108.4(4) . . ?
N00K C011 C00W 102.7(4) . . ?
N00K C011 H011 111.6 . . ?
N00L C011 N00K 114.7(4) . . ?
N00L C011 C00W 103.9(4) . . ?
N00L C011 H011 111.6 . . ?
C00W C011 H011 111.6 . . ?
N00L C012 H01A 109.0 . . ?
N00L C012 H01B 109.0 . . ?
N00M C012 N00L 113.1(4) . . ?
N00M C012 H01A 109.0 . . ?
N00M C012 H01B 109.0 . . ?
H01A C012 H01B 107.8 . . ?
O009 C013 N00E 125.8(4) . . ?
O009 C013 N00N 126.2(4) . . ?
N00E C013 N00N 108.0(4) . . ?
N00O C014 H014 112.1 . . ?
N00O C014 C01B 103.0(3) . . ?
N00T C014 N00O 113.7(4) . . ?
N00T C014 H014 112.1 . . ?
N00T C014 C01B 103.2(3) . . ?
C01B C014 H014 112.1 . . ?
O00B C015 N00G 125.6(4) . . ?
O00B C015 N00J 125.4(4) . . ?
N00J C015 N00G 109.0(4) . . ?
N00I C016 N00S 114.5(4) . . ?
N00I C016 H016 111.6 . . ?
N00I C016 C01A 103.5(3) . . ?
N00S C016 H016 111.6 . . ?
N00S C016 C01A 103.5(3) . . ?
C01A C016 H016 111.6 . . ?
N00E C017 N00J 114.4(4) . . ?
N00E C017 C00Y 102.6(4) . . ?
N00E C017 H017 111.9 . . ?
N00J C017 C00Y 103.4(4) . . ?
N00J C017 H017 111.9 . . ?
C00Y C017 H017 111.9 . . ?
N00I C018 H01C 108.9 . . ?
N00I C018 H01D 108.9 . . ?
N00J C018 N00I 113.4(4) . . ?
N00J C018 H01C 108.9 . . ?
N00J C018 H01D 108.9 . . ?
H01C C018 H01D 107.7 . . ?
O007 C019 N00F 126.4(4) . . ?
O007 C019 N00L 126.0(4) . . ?
N00L C019 N00F 107.6(4) . . ?
N00M C01A N00P 115.0(4) . . ?
N00M C01A C016 103.6(3) . . ?
N00M C01A H01E 111.4 . . ?
N00P C01A C016 103.4(3) . . ?
N00P C01A H01E 111.4 . . ?
C016 C01A H01E 111.4 . . ?
N00R C01B N00U 114.1(4) . . ?
N00R C01B C014 103.8(4) . . ?
N00R C01B H01F 111.7 . . ?
N00U C01B C014 103.3(3) . . ?
N00U C01B H01F 111.7 . . ?
C014 C01B H01F 111.7 . . ?
O00C C01C N00I 126.8(4) . . ?
O00C C01C N00M 126.3(4) . . ?
N00I C01C N00M 106.9(4) . . ?
N00F C01D H01G 108.9 . . ?
N00F C01D H01H 108.9 . . ?
N00T C01D N00F 113.2(4) 10_766 . ?
N00T C01D H01G 108.9 10_766 . ?
N00T C01D H01H 108.9 10_766 . ?
H01G C01D H01H 107.8 . . ?
O00D C01E N00P 126.3(4) . . ?
O00D C01E N00S 124.4(4) . . ?
N00P C01E N00S 109.3(4) . . ?
N00N C01G H01I 108.8 . . ?
N00N C01G H01J 108.8 . . ?
N00R C01G N00N 113.8(4) . . ?
N00R C01G H01I 108.8 . . ?
N00R C01G H01J 108.8 . . ?
H01I C01G H01J 107.7 . . ?
O00H C01H N00R 126.4(5) . . ?
O00H C01H N00T 124.3(5) . . ?
N00R C01H N00T 109.3(4) . . ?
N00E C01I H01K 108.8 . . ?
N00E C01I H01L 108.8 . . ?
N00S C01I N00E 113.9(4) . . ?
N00S C01I H01K 108.8 . . ?
N00S C01I H01L 108.8 . . ?
H01K C01I H01L 107.7 . . ?
N00G C01J H01M 108.8 . . ?
N00G C01J H01N 108.8 . . ?
N00U C01J N00G 113.7(4) . . ?
N00U C01J H01M 108.8 . . ?
N00U C01J H01N 108.8 . . ?
H01M C01J H01N 107.7 . . ?
N00K C01L N00P 113.7(4) . . ?
N00K C01L H01O 108.8 . . ?
N00K C01L H01P 108.8 . . ?
N00P C01L H01O 108.8 . . ?
N00P C01L H01P 108.8 . . ?
H01O C01L H01P 107.7 . . ?
N00O C01M H01Q 109.2 10_766 . ?
N00O C01M H01R 109.2 10_766 . ?
N00Q C01M N00O 112.2(4) . 10_766 ?
N00Q C01M H01Q 109.2 . . ?
N00Q C01M H01R 109.2 . . ?
H01Q C01M H01R 107.9 . . ?
H14A O14 H14B 104.5 . . ?
H11A O11 H11B 104.6 . . ?
H12A O12 H12B 104.5 . . ?
H13 O13 H13 118.1 2_655 3_665 ?
H13 O13 H13 118.1 . 2_655 ?
H13 O13 H13 118.2 . 3_665 ?
H1A O1 H1B 104.5 . . ?

_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_mo_aume10q5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2014663'
loop_
_audit_author_name
_audit_author_address
'xian-meng song'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Cl4, C40 H50 N20 O10, H4 O2, 0.5(H2 O2)'
_chemical_formula_sum            'C40 H56 Au Cl4 N20 O13'
_chemical_formula_weight         1363.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.8815(3)
_cell_length_b                   14.9476(4)
_cell_length_c                   26.9853(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5196.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36300
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      299.68
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4651
_reflns_number_total             6177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+1.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1509
_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, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H34A(0.5) H34B(0.5) H1(0.5)
3.a Free rotating group:
 O32(H32A,H32B), O34(H34A,H34B), O1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au3 Au 0.97888(2) 0.250000 0.24617(2) 0.06078(13) Uani 1 2 d S T P . .
Cl1 Cl 0.94493(16) 0.14137(11) 0.18924(7) 0.0954(5) Uani 1 1 d . . . . .
Cl2 Cl 1.01372(17) 0.35928(16) 0.30252(8) 0.1174(7) Uani 1 1 d . . . . .
O26 O 0.9876(2) 0.64576(18) 0.47641(11) 0.0481(6) Uani 1 1 d . . . . .
O27 O 0.9788(2) 0.5756(2) 0.37121(11) 0.0509(7) Uani 1 1 d . . . . .
O28 O 0.9609(3) 0.750000 0.30907(15) 0.0497(9) Uani 1 2 d S T P . .
O29 O 0.4948(3) 0.750000 0.30956(16) 0.0506(10) Uani 1 2 d S T P . .
O30 O 0.5079(2) 0.5824(2) 0.38340(12) 0.0550(7) Uani 1 1 d . . . . .
O31 O 0.5295(2) 0.65116(19) 0.49989(13) 0.0540(7) Uani 1 1 d . . . . .
N35 N 0.8634(2) 0.6687(2) 0.53607(12) 0.0433(7) Uani 1 1 d . . . . .
N36 N 0.8552(2) 0.54594(19) 0.48988(11) 0.0410(7) Uani 1 1 d . . . . .
N37 N 0.8402(2) 0.4980(2) 0.40392(11) 0.0424(7) Uani 1 1 d . . . . .
N38 N 0.8309(2) 0.5457(2) 0.32663(11) 0.0421(7) Uani 1 1 d . . . . .
N39 N 0.8229(2) 0.6758(2) 0.27338(11) 0.0422(7) Uani 1 1 d . . . . .
N40 N 0.6345(2) 0.6761(2) 0.27566(11) 0.0422(7) Uani 1 1 d . . . . .
N41 N 0.6423(2) 0.5472(2) 0.33077(11) 0.0419(7) Uani 1 1 d . . . . .
N42 N 0.6531(2) 0.5060(2) 0.40947(11) 0.0412(7) Uani 1 1 d . . . . .
N43 N 0.6679(2) 0.55406(19) 0.49520(11) 0.0415(7) Uani 1 1 d . . . . .
N44 N 0.6761(3) 0.66840(19) 0.54804(11) 0.0426(7) Uani 1 1 d . . . . .
C4 C 0.9087(5) 0.750000 0.5553(2) 0.0463(12) Uani 1 2 d S T P . .
H4A H 0.982349 0.750000 0.547706 0.056 Uiso 1 2 calc RS T P . .
H4B H 0.901639 0.749999 0.591067 0.056 Uiso 1 2 calc RS T P . .
C5 C 0.9080(3) 0.6229(2) 0.49805(13) 0.0404(8) Uani 1 1 d . . . . .
C6 C 0.8872(3) 0.4835(2) 0.45211(13) 0.0434(8) Uani 1 1 d . . . . .
H6A H 0.870391 0.423487 0.463111 0.052 Uiso 1 1 calc R . . . .
H6B H 0.962012 0.487049 0.448575 0.052 Uiso 1 1 calc R . . . .
C7 C 0.8916(3) 0.5432(2) 0.36785(13) 0.0397(7) Uani 1 1 d . . . . .
C8 C 0.8661(3) 0.5881(3) 0.28208(13) 0.0454(8) Uani 1 1 d . . . . .
H8A H 0.848821 0.549985 0.254179 0.054 Uiso 1 1 calc R . . . .
H8B H 0.941088 0.593154 0.283376 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8757(4) 0.750000 0.28757(17) 0.0402(11) Uani 1 2 d S T P . .
C10 C 0.5803(4) 0.750000 0.28932(18) 0.0426(11) Uani 1 2 d S T P . .
C11 C 0.5956(3) 0.5876(3) 0.28755(14) 0.0446(8) Uani 1 1 d . . . . .
H11A H 0.521255 0.591454 0.292750 0.054 Uiso 1 1 calc R . . . .
H11B H 0.607282 0.548735 0.259311 0.054 Uiso 1 1 calc R . . . .
C12 C 0.5919(3) 0.5490(2) 0.37584(13) 0.0414(8) Uani 1 1 d . . . . .
C13 C 0.6184(3) 0.4949(2) 0.46016(13) 0.0433(8) Uani 1 1 d . . . . .
H13A H 0.544005 0.504779 0.461414 0.052 Uiso 1 1 calc R . . . .
H13B H 0.631189 0.433561 0.470232 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6159(3) 0.6275(2) 0.51269(13) 0.0396(8) Uani 1 1 d . . . . .
C15 C 0.6425(5) 0.750000 0.5720(2) 0.0440(12) Uani 1 2 d S T P . .
H15A H 0.668299 0.749998 0.605808 0.053 Uiso 1 2 calc RS T P . .
H15B H 0.567293 0.749999 0.573590 0.053 Uiso 1 2 calc RS T P . .
C16 C 0.7731(3) 0.6210(2) 0.55702(13) 0.0405(8) Uani 1 1 d . . . . .
C17 C 0.7637(3) 0.5368(2) 0.52201(13) 0.0399(8) Uani 1 1 d . . . . .
C18 C 0.7412(3) 0.4610(2) 0.38737(14) 0.0405(8) Uani 1 1 d . . . . .
C19 C 0.7358(3) 0.4926(2) 0.33149(14) 0.0409(8) Uani 1 1 d . . . . .
C20 C 0.7270(3) 0.6966(3) 0.24688(11) 0.0410(9) Uani 1 1 d . . . . .
C21 C 0.7250(4) 0.6534(3) 0.19599(15) 0.0556(11) Uani 1 1 d . . . . .
H21A H 0.662276 0.669966 0.179105 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.727578 0.589504 0.199519 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.783846 0.673284 0.177164 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.7316(4) 0.4192(3) 0.29315(18) 0.0594(11) Uani 1 1 d . . . . .
H22A H 0.730617 0.445247 0.260622 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.669896 0.384259 0.297952 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.791516 0.381560 0.296473 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.7372(4) 0.3605(3) 0.3943(2) 0.0638(13) Uani 1 1 d . . . . .
H23A H 0.792424 0.333139 0.375845 0.096 Uiso 1 1 calc GR . . . .
H23B H 0.671711 0.338238 0.382664 0.096 Uiso 1 1 calc GR . . . .
H23C H 0.744972 0.346471 0.428828 0.096 Uiso 1 1 calc GR . . . .
C24 C 0.7619(4) 0.4464(3) 0.54828(17) 0.0550(10) Uani 1 1 d . . . . .
H24A H 0.758154 0.399374 0.524105 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.702494 0.443327 0.569670 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.824037 0.439579 0.567577 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.7890(4) 0.5999(3) 0.61134(16) 0.0597(12) Uani 1 1 d . . . . .
H25A H 0.849592 0.563115 0.615149 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.729424 0.568600 0.623818 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.798132 0.654553 0.629506 0.090 Uiso 1 1 calc GR . . . .
O32 O 1.0274(3) 0.750000 0.39994(16) 0.0475(9) Uani 1 2 d S T P . .
H32A H 1.010176 0.726470 0.372452 0.071 Uiso 0.5 1 d G . . . .
H32B H 1.027986 0.706622 0.420281 0.071 Uiso 0.5 1 d G . . . .
O34 O 0.3797(4) 0.750000 0.4015(2) 0.0746(14) Uani 1 2 d S T P . .
H34A H 0.377681 0.749633 0.432824 0.112 Uiso 1 2 d G . . . .
H34B H 0.431891 0.784560 0.399202 0.112 Uiso 0.5 1 d G . . . .
O1 O 0.3317(4) 0.750000 0.50137(19) 0.0616(11) Uani 1 2 d S T P . .
H1 H 0.377362 0.708909 0.501363 0.092 Uiso 0.5 1 d G . . . .


_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
Au3 Cl1 2.2776(15) . ?
Au3 Cl1 2.2777(15) 7_565 ?
Au3 Cl2 2.2764(17) . ?
Au3 Cl2 2.2764(17) 7_565 ?
O26 C5 1.228(5) . ?
O27 C7 1.226(5) . ?
O28 C9 1.241(7) . ?
O29 C10 1.229(7) . ?
O30 C12 1.209(5) . ?
O31 C14 1.218(5) . ?
N35 C4 1.444(4) . ?
N35 C5 1.361(5) . ?
N35 C16 1.477(5) . ?
N36 C5 1.354(5) . ?
N36 C6 1.442(5) . ?
N36 C17 1.470(5) . ?
N37 C6 1.451(5) . ?
N37 C7 1.358(5) . ?
N37 C18 1.459(5) . ?
N38 C7 1.360(5) . ?
N38 C8 1.433(5) . ?
N38 C19 1.466(5) . ?
N39 C8 1.443(5) . ?
N39 C9 1.356(4) . ?
N39 C20 1.461(5) . ?
N40 C10 1.358(4) . ?
N40 C11 1.450(5) . ?
N40 C20 1.455(5) . ?
N41 C11 1.445(5) . ?
N41 C12 1.379(4) . ?
N41 C19 1.455(5) . ?
N42 C12 1.363(5) . ?
N42 C13 1.449(4) . ?
N42 C18 1.448(5) . ?
N43 C13 1.444(5) . ?
N43 C14 1.370(5) . ?
N43 C17 1.453(5) . ?
N44 C14 1.374(5) . ?
N44 C15 1.447(4) . ?
N44 C16 1.457(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.579(5) . ?
C16 C25 1.513(5) . ?
C17 C24 1.526(5) . ?
C18 C19 1.582(5) . ?
C18 C23 1.514(5) . ?
C19 C22 1.508(5) . ?
C20 C20 1.595(9) 7_575 ?
C20 C21 1.518(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O32 H32A 0.85(5) 7_575 ?
O32 H32A 0.8503 . ?
O32 H32B 0.8496 . ?
O32 H32B 0.85(7) 7_575 ?
O34 H34A 0.8461 . ?
O34 H34B 0.8504 . ?
O34 H34B 0.85(12) 7_575 ?
O1 H1 0.8507 . ?
O1 H1 0.85(12) 7_575 ?

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 Au3 Cl1 90.94(9) . 7_565 ?
Cl2 Au3 Cl1 88.67(9) . 7_565 ?
Cl2 Au3 Cl1 179.45(8) . . ?
Cl2 Au3 Cl1 88.67(9) 7_565 . ?
Cl2 Au3 Cl1 179.45(8) 7_565 7_565 ?
Cl2 Au3 Cl2 91.72(13) . 7_565 ?
C4 N35 C16 125.9(4) . . ?
C5 N35 C4 121.6(4) . . ?
C5 N35 C16 112.2(3) . . ?
C5 N36 C6 121.4(3) . . ?
C5 N36 C17 112.7(3) . . ?
C6 N36 C17 125.9(3) . . ?
C6 N37 C18 125.6(3) . . ?
C7 N37 C6 120.8(3) . . ?
C7 N37 C18 113.3(3) . . ?
C7 N38 C8 121.1(3) . . ?
C7 N38 C19 113.1(3) . . ?
C8 N38 C19 125.4(3) . . ?
C8 N39 C20 126.8(3) . . ?
C9 N39 C8 120.2(3) . . ?
C9 N39 C20 112.8(3) . . ?
C10 N40 C11 120.3(3) . . ?
C10 N40 C20 113.2(3) . . ?
C11 N40 C20 126.4(3) . . ?
C11 N41 C19 126.2(3) . . ?
C12 N41 C11 120.5(3) . . ?
C12 N41 C19 112.9(3) . . ?
C12 N42 C13 120.3(3) . . ?
C12 N42 C18 113.5(3) . . ?
C18 N42 C13 125.3(3) . . ?
C13 N43 C17 126.3(3) . . ?
C14 N43 C13 120.0(3) . . ?
C14 N43 C17 112.7(3) . . ?
C14 N44 C15 121.2(4) . . ?
C14 N44 C16 112.6(3) . . ?
C15 N44 C16 126.3(4) . . ?
N35 C4 N35 114.6(4) . 7_575 ?
N35 C4 H4A 108.6 7_575 . ?
N35 C4 H4A 108.6 . . ?
N35 C4 H4B 108.6 . . ?
N35 C4 H4B 108.6 7_575 . ?
H4A C4 H4B 107.6 . . ?
O26 C5 N35 124.8(3) . . ?
O26 C5 N36 125.3(3) . . ?
N36 C5 N35 109.8(3) . . ?
N36 C6 N37 114.7(3) . . ?
N36 C6 H6A 108.6 . . ?
N36 C6 H6B 108.6 . . ?
N37 C6 H6A 108.6 . . ?
N37 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O27 C7 N37 126.2(3) . . ?
O27 C7 N38 125.2(3) . . ?
N37 C7 N38 108.6(3) . . ?
N38 C8 N39 114.6(3) . . ?
N38 C8 H8A 108.6 . . ?
N38 C8 H8B 108.6 . . ?
N39 C8 H8A 108.6 . . ?
N39 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O28 C9 N39 125.1(2) . 7_575 ?
O28 C9 N39 125.1(2) . . ?
N39 C9 N39 109.7(4) 7_575 . ?
O29 C10 N40 125.5(2) . 7_575 ?
O29 C10 N40 125.5(2) . . ?
N40 C10 N40 108.9(5) . 7_575 ?
N40 C11 H11A 108.6 . . ?
N40 C11 H11B 108.6 . . ?
N41 C11 N40 114.6(3) . . ?
N41 C11 H11A 108.6 . . ?
N41 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O30 C12 N41 125.4(4) . . ?
O30 C12 N42 126.9(3) . . ?
N42 C12 N41 107.8(3) . . ?
N42 C13 H13A 108.7 . . ?
N42 C13 H13B 108.7 . . ?
N43 C13 N42 114.3(3) . . ?
N43 C13 H13A 108.7 . . ?
N43 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O31 C14 N43 125.6(4) . . ?
O31 C14 N44 125.7(3) . . ?
N43 C14 N44 108.6(3) . . ?
N44 C15 N44 114.9(4) . 7_575 ?
N44 C15 H15A 108.5 . . ?
N44 C15 H15A 108.5 7_575 . ?
N44 C15 H15B 108.5 . . ?
N44 C15 H15B 108.5 7_575 . ?
H15A C15 H15B 107.5 . . ?
N35 C16 C17 102.5(3) . . ?
N35 C16 C25 111.4(3) . . ?
N44 C16 N35 112.2(3) . . ?
N44 C16 C17 102.8(3) . . ?
N44 C16 C25 112.3(3) . . ?
C25 C16 C17 115.0(3) . . ?
N36 C17 C16 102.5(3) . . ?
N36 C17 C24 111.6(3) . . ?
N43 C17 N36 111.7(3) . . ?
N43 C17 C16 102.8(3) . . ?
N43 C17 C24 112.1(3) . . ?
C24 C17 C16 115.4(3) . . ?
N37 C18 C19 102.5(3) . . ?
N37 C18 C23 111.6(3) . . ?
N42 C18 N37 112.5(3) . . ?
N42 C18 C19 102.7(3) . . ?
N42 C18 C23 112.5(4) . . ?
C23 C18 C19 114.4(3) . . ?
N38 C19 C18 102.1(3) . . ?
N38 C19 C22 111.2(3) . . ?
N41 C19 N38 112.8(3) . . ?
N41 C19 C18 102.5(3) . . ?
N41 C19 C22 111.6(3) . . ?
C22 C19 C18 116.0(3) . . ?
N39 C20 C20 102.3(2) . 7_575 ?
N39 C20 C21 111.5(3) . . ?
N40 C20 N39 112.7(3) . . ?
N40 C20 C20 102.2(2) . 7_575 ?
N40 C20 C21 112.3(3) . . ?
C21 C20 C20 115.2(2) . 7_575 ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H32A O32 H32A 48.9 . 7_575 ?
H32A O32 H32B 104.5 7_575 7_575 ?
H32A O32 H32B 151.8 . 7_575 ?
H32A O32 H32B 104.5 . . ?
H32B O32 H32A 151.8 . 7_575 ?
H32B O32 H32B 99.5 . 7_575 ?
H34A O34 H34B 95.8 . . ?
H34A O34 H34B 95.3 . 7_575 ?
H34B O34 H34B 74.8 . 7_575 ?
H1 O1 H1 92.4 . 7_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O32 H32A O27 0.85 2.29 2.790(4) 117.8 . yes
O32 H32A O28 0.85 1.86 2.598(6) 144.5 . yes
O34 H34B O29 0.85 2.60 2.890(7) 101.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N35 C16 C17 N36 4.9(3) . . . . ?
N35 C16 C17 N43 -111.2(3) . . . . ?
N35 C16 C17 C24 126.5(3) . . . . ?
N37 C18 C19 N38 -2.4(3) . . . . ?
N37 C18 C19 N41 -119.4(3) . . . . ?
N37 C18 C19 C22 118.7(4) . . . . ?
N42 C18 C19 N38 114.4(3) . . . . ?
N42 C18 C19 N41 -2.5(3) . . . . ?
N42 C18 C19 C22 -124.4(3) . . . . ?
N44 C16 C17 N36 121.4(3) . . . . ?
N44 C16 C17 N43 5.4(3) . . . . ?
N44 C16 C17 C24 -117.0(4) . . . . ?
C4 N35 C5 O26 -1.2(6) . . . . ?
C4 N35 C5 N36 175.1(3) . . . . ?
C4 N35 C16 N44 72.6(5) . . . . ?
C4 N35 C16 C17 -177.7(3) . . . . ?
C4 N35 C16 C25 -54.2(5) . . . . ?
C5 N35 C4 N35 97.8(5) . . . 7_575 ?
C5 N35 C16 N44 -113.3(3) . . . . ?
C5 N35 C16 C17 -3.6(4) . . . . ?
C5 N35 C16 C25 119.9(4) . . . . ?
C5 N36 C6 N37 -90.9(4) . . . . ?
C5 N36 C17 N43 104.4(3) . . . . ?
C5 N36 C17 C16 -5.0(4) . . . . ?
C5 N36 C17 C24 -129.2(3) . . . . ?
C6 N36 C5 O26 -2.6(5) . . . . ?
C6 N36 C5 N35 -178.8(3) . . . . ?
C6 N36 C17 N43 -73.7(4) . . . . ?
C6 N36 C17 C16 176.9(3) . . . . ?
C6 N36 C17 C24 52.7(5) . . . . ?
C6 N37 C7 O27 0.0(6) . . . . ?
C6 N37 C7 N38 179.0(3) . . . . ?
C6 N37 C18 N42 74.9(4) . . . . ?
C6 N37 C18 C19 -175.5(3) . . . . ?
C6 N37 C18 C23 -52.7(5) . . . . ?
C7 N37 C6 N36 98.1(4) . . . . ?
C7 N37 C18 N42 -110.3(3) . . . . ?
C7 N37 C18 C19 -0.7(4) . . . . ?
C7 N37 C18 C23 122.1(4) . . . . ?
C7 N38 C8 N39 -102.1(4) . . . . ?
C7 N38 C19 N41 114.4(3) . . . . ?
C7 N38 C19 C18 5.1(4) . . . . ?
C7 N38 C19 C22 -119.3(4) . . . . ?
C8 N38 C7 O27 0.1(6) . . . . ?
C8 N38 C7 N37 -179.0(3) . . . . ?
C8 N38 C19 N41 -72.8(4) . . . . ?
C8 N38 C19 C18 177.9(3) . . . . ?
C8 N38 C19 C22 53.5(5) . . . . ?
C8 N39 C9 O28 -1.3(7) . . . . ?
C8 N39 C9 N39 176.9(2) . . . 7_575 ?
C8 N39 C20 N40 74.7(5) . . . . ?
C8 N39 C20 C20 -176.3(3) . . . 7_575 ?
C8 N39 C20 C21 -52.6(5) . . . . ?
C9 N39 C8 N38 95.4(4) . . . . ?
C9 N39 C20 N40 -109.4(4) . . . . ?
C9 N39 C20 C20 -0.4(3) . . . 7_575 ?
C9 N39 C20 C21 123.2(4) . . . . ?
C10 N40 C11 N41 -99.2(4) . . . . ?
C10 N40 C20 N39 112.4(4) . . . . ?
C10 N40 C20 C20 3.4(3) . . . 7_575 ?
C10 N40 C20 C21 -120.7(4) . . . . ?
C11 N40 C10 O29 -4.0(7) . . . . ?
C11 N40 C10 N40 177.7(2) . . . 7_575 ?
C11 N40 C20 N39 -71.2(5) . . . . ?
C11 N40 C20 C20 179.8(3) . . . 7_575 ?
C11 N40 C20 C21 55.7(5) . . . . ?
C11 N41 C12 O30 0.3(6) . . . . ?
C11 N41 C12 N42 179.7(3) . . . . ?
C11 N41 C19 N38 76.1(4) . . . . ?
C11 N41 C19 C18 -174.8(3) . . . . ?
C11 N41 C19 C22 -50.0(5) . . . . ?
C12 N41 C11 N40 99.5(4) . . . . ?
C12 N41 C19 N38 -111.5(3) . . . . ?
C12 N41 C19 C18 -2.5(4) . . . . ?
C12 N41 C19 C22 122.4(4) . . . . ?
C12 N42 C13 N43 -104.4(4) . . . . ?
C12 N42 C18 N37 116.5(3) . . . . ?
C12 N42 C18 C19 7.0(4) . . . . ?
C12 N42 C18 C23 -116.5(4) . . . . ?
C13 N42 C12 O30 1.3(6) . . . . ?
C13 N42 C12 N41 -178.1(3) . . . . ?
C13 N42 C18 N37 -74.9(4) . . . . ?
C13 N42 C18 C19 175.6(3) . . . . ?
C13 N42 C18 C23 52.2(5) . . . . ?
C13 N43 C14 O31 -3.0(5) . . . . ?
C13 N43 C14 N44 175.3(3) . . . . ?
C13 N43 C17 N36 75.0(4) . . . . ?
C13 N43 C17 C16 -175.8(3) . . . . ?
C13 N43 C17 C24 -51.2(5) . . . . ?
C14 N43 C13 N42 103.1(4) . . . . ?
C14 N43 C17 N36 -116.2(3) . . . . ?
C14 N43 C17 C16 -6.9(4) . . . . ?
C14 N43 C17 C24 117.6(3) . . . . ?
C14 N44 C15 N44 -91.2(5) . . . 7_575 ?
C14 N44 C16 N35 106.9(3) . . . . ?
C14 N44 C16 C17 -2.5(4) . . . . ?
C14 N44 C16 C25 -126.7(4) . . . . ?
C15 N44 C14 O31 -3.8(6) . . . . ?
C15 N44 C14 N43 177.9(3) . . . . ?
C15 N44 C16 N35 -72.6(4) . . . . ?
C15 N44 C16 C17 178.0(3) . . . . ?
C15 N44 C16 C25 53.8(5) . . . . ?
C16 N35 C4 N35 -88.5(5) . . . 7_575 ?
C16 N35 C5 O26 -175.6(3) . . . . ?
C16 N35 C5 N36 0.7(4) . . . . ?
C16 N44 C14 O31 176.7(3) . . . . ?
C16 N44 C14 N43 -1.7(4) . . . . ?
C16 N44 C15 N44 88.3(5) . . . 7_575 ?
C17 N36 C5 O26 179.2(3) . . . . ?
C17 N36 C5 N35 3.0(4) . . . . ?
C17 N36 C6 N37 87.1(4) . . . . ?
C17 N43 C13 N42 -88.8(4) . . . . ?
C17 N43 C14 O31 -172.6(3) . . . . ?
C17 N43 C14 N44 5.7(4) . . . . ?
C18 N37 C6 N36 -87.5(4) . . . . ?
C18 N37 C7 O27 -175.1(4) . . . . ?
C18 N37 C7 N38 3.9(4) . . . . ?
C18 N42 C12 O30 170.6(4) . . . . ?
C18 N42 C12 N41 -8.8(4) . . . . ?
C18 N42 C13 N43 87.7(4) . . . . ?
C19 N38 C7 O27 173.3(3) . . . . ?
C19 N38 C7 N37 -5.8(4) . . . . ?
C19 N38 C8 N39 85.6(4) . . . . ?
C19 N41 C11 N40 -88.7(4) . . . . ?
C19 N41 C12 O30 -172.5(4) . . . . ?
C19 N41 C12 N42 6.8(4) . . . . ?
C20 N39 C8 N38 -89.1(4) . . . . ?
C20 N39 C9 O28 -177.4(4) . . . . ?
C20 N39 C9 N39 0.7(5) . . . 7_575 ?
C20 N40 C10 O29 172.6(5) . . . . ?
C20 N40 C10 N40 -5.6(6) . . . 7_575 ?
C20 N40 C11 N41 84.6(4) . . . . ?
C23 C18 C19 N38 -123.4(4) . . . . ?
C23 C18 C19 N41 119.7(4) . . . . ?
C23 C18 C19 C22 -2.2(5) . . . . ?
C25 C16 C17 N36 -116.2(4) . . . . ?
C25 C16 C17 N43 127.7(4) . . . . ?
C25 C16 C17 C24 5.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
