# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_em-au(ibiox-ipr)cl
_database_code_depnum_ccdc_archive 'CCDC 2238228'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Au(IBiox-iPr)Cl
_chemical_formula_moiety         'C13 H20 Au Cl N2 O2'
_chemical_formula_sum            'C13 H20 Au Cl N2 O2'
_chemical_formula_weight         468.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H20 Au Cl N2 O2'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.23112(15)
_cell_length_b                   11.8487(3)
_cell_length_c                   18.5359(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1588.14(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9000
_cell_measurement_theta_min      2.7750
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    9.431
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -3 25 0.0250
-4 -15 -2 0.0489
3 -9 -21 0.0374
6 11 -10 0.0301
-3 9 20 0.0256
8 -6 14 0.0394
4 2 -24 0.0358
-7 6 -16 0.0675

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Hexane diffusion in CHCl3'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7895 -3.2112 24.6290 -0.0904 -0.3747 0.9227
-4.2720 -15.1279 -1.7511 -0.9431 0.2260 0.2439
3.0873 -8.9607 -20.5885 -0.6046 0.1437 -0.7835
6.4177 11.3439 -9.8733 0.6809 -0.1639 -0.7138
-2.8807 9.3784 20.3283 0.6299 -0.1498 0.7621
7.7813 -6.3879 13.6008 -0.2326 -0.9720 -0.0324
3.9521 2.4768 -23.7769 0.0626 0.2584 -0.9640
-6.8837 6.4658 -16.4020 0.2315 0.9670 -0.1063

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.692
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  35.00   1.00   10.00    --   10.17 -38.00 120.00   99
  2  ω    -15.00  51.00   1.00   10.00    --   10.17 -99.00 -90.00   66
  3  ω    -64.00  35.00   1.00   10.00    --   10.17 -38.00 -60.00   99
  4  ω    -18.00  83.00   1.00   10.00    --   10.17  57.00  90.00  101
  5  ω    -18.00  83.00   1.00   10.00    --   10.17  57.00 -90.00  101
  6  ω     37.00  97.00   1.00   10.00    --   10.17-178.00 150.00   60
  7  ω    -42.00  21.00   1.00   10.00    --  -11.11 -77.00  90.00   63
  8  ω    -44.00  21.00   1.00   10.00    --  -11.11  77.00   0.00   65
  9  ω    -44.00  21.00   1.00   10.00    --  -11.11  77.00 120.00   65
 10  ω    -44.00 -19.00   1.00   10.00    --  -11.11  77.00-120.00   25
 11  ω    -15.00  30.00   1.00   10.00    --  -11.11 -99.00 -90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096255000
_diffrn_orient_matrix_UB_12      0.0590317000
_diffrn_orient_matrix_UB_13      0.0051161000
_diffrn_orient_matrix_UB_21      -0.0773598000
_diffrn_orient_matrix_UB_22      0.0095364000
_diffrn_orient_matrix_UB_23      -0.0227307000
_diffrn_orient_matrix_UB_31      -0.0595367000
_diffrn_orient_matrix_UB_32      -0.0028220000
_diffrn_orient_matrix_UB_33      0.0303545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                2773
_reflns_number_total             4248
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0494
_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), C7(H7), C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.71082(4) 0.22847(2) 0.47024(2) 0.05589(10) Uani 1 1 d . . . . .
Cl1 Cl 0.7139(3) 0.1675(2) 0.35338(10) 0.0804(6) Uani 1 1 d . . . . .
O1 O 0.7884(11) 0.4989(6) 0.6933(4) 0.102(2) Uani 1 1 d . . . . .
O2 O 0.6505(9) 0.2388(7) 0.7544(3) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.7563(8) 0.3865(5) 0.5955(3) 0.0608(16) Uani 1 1 d . . . . .
N2 N 0.6693(7) 0.2292(6) 0.6321(3) 0.0627(16) Uani 1 1 d . . . . .
C1 C 0.7119(10) 0.2828(7) 0.5707(3) 0.0561(17) Uani 1 1 d . . . . .
C2 C 0.8156(12) 0.4932(7) 0.5623(4) 0.076(2) Uani 1 1 d . . . . .
H2 H 0.925211 0.480135 0.532354 0.091 Uiso 1 1 calc R U . . .
C3 C 0.8718(14) 0.5567(8) 0.6321(6) 0.101(3) Uani 1 1 d . . . . .
H3A H 1.005323 0.557380 0.636997 0.121 Uiso 1 1 calc R U . . .
H3B H 0.828725 0.634197 0.630060 0.121 Uiso 1 1 calc R U . . .
C4 C 0.7410(12) 0.3946(8) 0.6689(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.6900(12) 0.2950(9) 0.6926(5) 0.076(2) Uani 1 1 d . . . . .
C6 C 0.5634(16) 0.1343(11) 0.7328(5) 0.116(4) Uani 1 1 d . . . . .
H6A H 0.430793 0.138940 0.740122 0.139 Uiso 1 1 calc R U . . .
H6B H 0.610929 0.072247 0.761438 0.139 Uiso 1 1 calc R U . . .
C7 C 0.6073(12) 0.1147(8) 0.6513(4) 0.077(3) Uani 1 1 d . . . . .
H7 H 0.492351 0.097605 0.625517 0.093 Uiso 1 1 calc R U . . .
C8 C 0.6640(13) 0.5467(7) 0.5171(5) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.631045 0.492624 0.479216 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4891(13) 0.5717(8) 0.5597(5) 0.100(3) Uani 1 1 d . . . . .
H9A H 0.449491 0.504578 0.584257 0.150 Uiso 1 1 calc R U . . .
H9B H 0.393611 0.596391 0.527395 0.150 Uiso 1 1 calc R U . . .
H9C H 0.513856 0.629915 0.594427 0.150 Uiso 1 1 calc R U . . .
C10 C 0.7348(15) 0.6535(8) 0.4797(5) 0.128(4) Uani 1 1 d . . . . .
H10A H 0.753209 0.711832 0.514915 0.192 Uiso 1 1 calc R U . . .
H10B H 0.645662 0.678206 0.444697 0.192 Uiso 1 1 calc R U . . .
H10C H 0.849879 0.637467 0.456000 0.192 Uiso 1 1 calc R U . . .
C11 C 0.7496(14) 0.0245(7) 0.6348(4) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.771077 0.025120 0.582577 0.102 Uiso 1 1 calc R U . . .
C12 C 0.9346(15) 0.0462(9) 0.6716(5) 0.114(4) Uani 1 1 d . . . . .
H12A H 0.988751 0.113817 0.652425 0.171 Uiso 1 1 calc R U . . .
H12B H 1.015940 -0.016388 0.663056 0.171 Uiso 1 1 calc R U . . .
H12C H 0.915558 0.054918 0.722568 0.171 Uiso 1 1 calc R U . . .
C13 C 0.6752(19) -0.0926(9) 0.6548(6) 0.146(5) Uani 1 1 d . . . . .
H13A H 0.666436 -0.098800 0.706346 0.220 Uiso 1 1 calc R U . . .
H13B H 0.757579 -0.149521 0.636795 0.220 Uiso 1 1 calc R U . . .
H13C H 0.554912 -0.102763 0.633864 0.220 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2833(19) . ?
Au1 C1 1.970(7) . ?
O1 C3 1.456(11) . ?
O1 C4 1.360(10) . ?
O2 C5 1.355(10) . ?
O2 C6 1.444(12) . ?
N1 C1 1.351(8) . ?
N1 C2 1.469(9) . ?
N1 C4 1.369(9) . ?
N2 C1 1.340(8) . ?
N2 C5 1.374(9) . ?
N2 C7 1.472(10) . ?
C2 H2 0.9800 . ?
C2 C3 1.551(11) . ?
C2 C8 1.519(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.312(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.561(11) . ?
C7 H7 0.9800 . ?
C7 C11 1.516(12) . ?
C8 H8 0.9800 . ?
C8 C9 1.520(12) . ?
C8 C10 1.531(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.524(13) . ?
C11 C13 1.534(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 179.0(2) . . ?
C4 O1 C3 105.8(7) . . ?
C5 O2 C6 106.2(7) . . ?
C1 N1 C2 135.2(7) . . ?
C1 N1 C4 112.5(7) . . ?
C4 N1 C2 112.3(7) . . ?
C1 N2 C5 113.6(7) . . ?
C1 N2 C7 135.4(7) . . ?
C5 N2 C7 111.0(7) . . ?
N1 C1 Au1 128.3(5) . . ?
N2 C1 Au1 130.3(6) . . ?
N2 C1 N1 101.4(6) . . ?
N1 C2 H2 109.7 . . ?
N1 C2 C3 98.3(7) . . ?
N1 C2 C8 112.3(7) . . ?
C3 C2 H2 109.7 . . ?
C8 C2 H2 109.7 . . ?
C8 C2 C3 116.5(8) . . ?
O1 C3 C2 108.2(7) . . ?
O1 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O1 C4 N1 112.0(8) . . ?
C5 C4 O1 140.9(9) . . ?
C5 C4 N1 107.1(7) . . ?
O2 C5 N2 112.8(9) . . ?
C4 C5 O2 141.7(9) . . ?
C4 C5 N2 105.5(8) . . ?
O2 C6 H6A 110.1 . . ?
O2 C6 H6B 110.1 . . ?
O2 C6 C7 107.9(8) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
N2 C7 C6 99.1(7) . . ?
N2 C7 H7 109.3 . . ?
N2 C7 C11 113.2(7) . . ?
C6 C7 H7 109.3 . . ?
C11 C7 C6 116.0(8) . . ?
C11 C7 H7 109.3 . . ?
C2 C8 H8 107.3 . . ?
C2 C8 C9 113.3(7) . . ?
C2 C8 C10 110.7(8) . . ?
C9 C8 H8 107.3 . . ?
C9 C8 C10 110.6(7) . . ?
C10 C8 H8 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 107.6 . . ?
C7 C11 C12 112.7(8) . . ?
C7 C11 C13 110.5(9) . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C13 110.6(8) . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
O1 C4 C5 O2 2(2) . . . . ?
O1 C4 C5 N2 -178.8(11) . . . . ?
O2 C6 C7 N2 -15.9(10) . . . . ?
O2 C6 C7 C11 105.6(10) . . . . ?
N1 C2 C3 O1 -17.3(9) . . . . ?
N1 C2 C8 C9 58.6(9) . . . . ?
N1 C2 C8 C10 -176.4(7) . . . . ?
N1 C4 C5 O2 179.2(11) . . . . ?
N1 C4 C5 N2 -2.0(10) . . . . ?
N2 C7 C11 C12 56.6(10) . . . . ?
N2 C7 C11 C13 -179.0(7) . . . . ?
C1 N1 C2 C3 -169.2(8) . . . . ?
C1 N1 C2 C8 67.6(11) . . . . ?
C1 N1 C4 O1 179.2(7) . . . . ?
C1 N1 C4 C5 1.3(10) . . . . ?
C1 N2 C5 O2 -178.6(6) . . . . ?
C1 N2 C5 C4 2.2(10) . . . . ?
C1 N2 C7 C6 -171.6(8) . . . . ?
C1 N2 C7 C11 64.9(11) . . . . ?
C2 N1 C1 Au1 0.5(12) . . . . ?
C2 N1 C1 N2 -179.3(8) . . . . ?
C2 N1 C4 O1 -1.3(9) . . . . ?
C2 N1 C4 C5 -179.2(8) . . . . ?
C3 O1 C4 N1 -10.5(10) . . . . ?
C3 O1 C4 C5 166.2(13) . . . . ?
C3 C2 C8 C9 -53.7(10) . . . . ?
C3 C2 C8 C10 71.2(10) . . . . ?
C4 O1 C3 C2 17.8(10) . . . . ?
C4 N1 C1 Au1 179.8(6) . . . . ?
C4 N1 C1 N2 0.0(8) . . . . ?
C4 N1 C2 C3 11.5(9) . . . . ?
C4 N1 C2 C8 -111.8(8) . . . . ?
C5 O2 C6 C7 17.2(11) . . . . ?
C5 N2 C1 Au1 178.9(6) . . . . ?
C5 N2 C1 N1 -1.3(8) . . . . ?
C5 N2 C7 C6 9.4(9) . . . . ?
C5 N2 C7 C11 -114.1(7) . . . . ?
C6 O2 C5 N2 -11.4(10) . . . . ?
C6 O2 C5 C4 167.3(13) . . . . ?
C6 C7 C11 C12 -57.1(11) . . . . ?
C6 C7 C11 C13 67.3(11) . . . . ?
C7 N2 C1 Au1 -0.1(12) . . . . ?
C7 N2 C1 N1 179.7(8) . . . . ?
C7 N2 C5 O2 0.6(10) . . . . ?
C7 N2 C5 C4 -178.6(7) . . . . ?
C8 C2 C3 O1 102.8(9) . . . . ?

_olex2_date_sample_data_collection 2022-08-04
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id Au(IBiox-iPr)Cl
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.823
####################################################################### 
# 
# 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_em392
_database_code_depnum_ccdc_archive 'CCDC 2238229'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        EM392
_chemical_formula_moiety         'C15 H24 Au Cl N2 O2'
_chemical_formula_sum            'C15 H24 Au Cl N2 O2'
_chemical_formula_weight         496.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H24 Au Cl N2 O2'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1537(2)
_cell_length_b                   11.7842(3)
_cell_length_c                   20.3587(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1716.25(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3230
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 19 0.0297
1 12 19 0.0537
-1 -10 -23 0.0394
2 -14 15 0.0286
0 14 -16 0.0295
-10 -1 4 0.0939
1 -6 27 0.0305
10 1 -4 0.1039

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in acetone'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1907 -12.5417 18.8227 -0.0347 0.1143 0.9928
0.9090 12.1228 19.4628 -0.2774 0.9346 -0.2225
-0.9450 -9.9808 -22.7947 0.2843 -0.9574 0.0507
2.4758 -13.5305 15.1061 0.2281 0.0688 0.9712
-0.1821 13.7480 -16.1141 -0.0088 -0.0037 -1.0000
-9.9611 -0.7964 4.2039 -0.9524 -0.2827 0.1141
0.6366 -5.7367 26.8819 -0.1651 0.5601 0.8118
9.9759 0.6264 -4.0008 0.9536 0.2833 -0.1017

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.693
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  90.00   1.00    8.00    --   10.17  19.00  90.00  121
  2  ω    -44.00  21.00   1.00    8.00    --  -11.11  77.00-180.00   65
  3  ω    -15.00  30.00   1.00    8.00    --  -11.11 -99.00  60.00   45
  4  ω    -14.00  54.00   1.00    8.00    --   10.17  38.00 -90.00   68
  5  ω    -44.00  21.00   1.00    8.00    --  -11.11  77.00   0.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0919767000
_diffrn_orient_matrix_UB_12      -0.0122326000
_diffrn_orient_matrix_UB_13      -0.0109288000
_diffrn_orient_matrix_UB_21      0.0371231000
_diffrn_orient_matrix_UB_22      0.0314881000
_diffrn_orient_matrix_UB_23      0.0266746000
_diffrn_orient_matrix_UB_31      0.0007760000
_diffrn_orient_matrix_UB_32      -0.0498061000
_diffrn_orient_matrix_UB_33      0.0195531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                3757
_reflns_number_total             4319
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 1395 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0490
_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), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.26774(2) 0.49814(2) 0.38048(2) 0.01683(7) Uani 1 1 d . . . . .
Cl1 Cl 1.5360(2) 0.59364(13) 0.35524(9) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.6934(6) 0.3196(3) 0.50972(18) 0.0216(9) Uani 1 1 d . . . . .
O2 O 0.6352(6) 0.2727(3) 0.3445(2) 0.0238(10) Uani 1 1 d . . . . .
N1 N 0.9428(7) 0.4000(4) 0.4581(2) 0.0151(10) Uani 1 1 d . . . . .
N2 N 0.9123(6) 0.3677(4) 0.3564(2) 0.0154(10) Uani 1 1 d . . . . .
C1 C 1.0306(8) 0.4173(4) 0.3999(3) 0.0163(13) Uani 1 1 d . . . . .
C2 C 0.9819(9) 0.4205(5) 0.5282(3) 0.0183(14) Uani 1 1 d . . . . .
H2 H 1.113394 0.397786 0.538439 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8447(8) 0.3325(5) 0.5574(3) 0.0200(14) Uani 1 1 d . . . . .
H3A H 0.908794 0.259025 0.564452 0.024 Uiso 1 1 calc R U . . .
H3B H 0.795041 0.359470 0.599973 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7782(8) 0.3417(5) 0.4510(3) 0.0180(13) Uani 1 1 d . . . . .
C5 C 0.7577(7) 0.3206(5) 0.3872(3) 0.0185(12) Uani 1 1 d . . . . .
C6 C 0.6842(9) 0.3231(5) 0.2811(3) 0.0219(14) Uani 1 1 d . . . . .
H6A H 0.611167 0.393269 0.273513 0.026 Uiso 1 1 calc R U . . .
H6B H 0.658455 0.269228 0.244957 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8956(8) 0.3502(5) 0.2849(3) 0.0169(13) Uani 1 1 d . . . . .
H7 H 0.920467 0.423598 0.261846 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9467(10) 0.5437(5) 0.5524(3) 0.0251(16) Uani 1 1 d . . . . .
C9 C 1.0770(12) 0.6266(5) 0.5161(3) 0.043(2) Uani 1 1 d . . . . .
H9A H 1.206648 0.600787 0.520366 0.064 Uiso 1 1 calc R U . . .
H9B H 1.064662 0.702520 0.535276 0.064 Uiso 1 1 calc R U . . .
H9C H 1.042643 0.629316 0.469521 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9932(11) 0.5483(5) 0.6254(3) 0.0338(18) Uani 1 1 d . . . . .
H10A H 0.908003 0.498316 0.649567 0.051 Uiso 1 1 calc R U . . .
H10B H 0.979164 0.626268 0.641287 0.051 Uiso 1 1 calc R U . . .
H10C H 1.122312 0.523101 0.632176 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7438(10) 0.5783(6) 0.5410(3) 0.0389(19) Uani 1 1 d . . . . .
H11A H 0.715347 0.574128 0.493954 0.058 Uiso 1 1 calc R U . . .
H11B H 0.724686 0.656097 0.556541 0.058 Uiso 1 1 calc R U . . .
H11C H 0.660984 0.526759 0.565105 0.058 Uiso 1 1 calc R U . . .
C12 C 1.0243(10) 0.2582(5) 0.2568(4) 0.0205(16) Uani 1 1 d . . . . .
C13 C 1.2289(8) 0.2895(5) 0.2665(3) 0.0249(14) Uani 1 1 d . . . . .
H13A H 1.251794 0.365427 0.248494 0.037 Uiso 1 1 calc R U . . .
H13B H 1.308122 0.234264 0.243662 0.037 Uiso 1 1 calc R U . . .
H13C H 1.258581 0.289055 0.313449 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9864(10) 0.1429(5) 0.2887(4) 0.0347(18) Uani 1 1 d . . . . .
H14A H 1.002977 0.149014 0.336329 0.052 Uiso 1 1 calc R U . . .
H14B H 1.073895 0.086551 0.271131 0.052 Uiso 1 1 calc R U . . .
H14C H 0.857934 0.119254 0.279016 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9899(9) 0.2535(5) 0.1819(3) 0.0334(17) Uani 1 1 d . . . . .
H15A H 0.858206 0.235709 0.173443 0.050 Uiso 1 1 calc R U . . .
H15B H 1.069049 0.194570 0.162344 0.050 Uiso 1 1 calc R U . . .
H15C H 1.020538 0.327142 0.162289 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2831(15) . ?
Au1 C1 1.985(5) . ?
O1 C3 1.461(7) . ?
O1 C4 1.365(7) . ?
O2 C5 1.357(6) . ?
O2 C6 1.463(7) . ?
N1 C1 1.356(7) . ?
N1 C2 1.474(7) . ?
N1 C4 1.371(7) . ?
N2 C1 1.357(7) . ?
N2 C5 1.387(7) . ?
N2 C7 1.475(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.547(8) . ?
C2 C8 1.554(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.331(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.548(8) . ?
C7 H7 1.0000 . ?
C7 C12 1.534(9) . ?
C8 C9 1.540(9) . ?
C8 C10 1.523(9) . ?
C8 C11 1.525(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.522(9) . ?
C12 C14 1.531(9) . ?
C12 C15 1.546(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C1 Au1 Cl1 178.16(16) . . ?
C4 O1 C3 103.4(4) . . ?
C5 O2 C6 104.0(4) . . ?
C1 N1 C2 137.1(5) . . ?
C1 N1 C4 112.4(5) . . ?
C4 N1 C2 110.3(5) . . ?
C1 N2 C5 112.0(5) . . ?
C1 N2 C7 138.9(5) . . ?
C5 N2 C7 109.0(5) . . ?
N1 C1 Au1 129.9(4) . . ?
N1 C1 N2 102.4(5) . . ?
N2 C1 Au1 127.6(4) . . ?
N1 C2 H2 109.7 . . ?
N1 C2 C3 98.1(4) . . ?
N1 C2 C8 115.4(5) . . ?
C3 C2 H2 109.7 . . ?
C3 C2 C8 113.7(5) . . ?
C8 C2 H2 109.7 . . ?
O1 C3 C2 106.5(4) . . ?
O1 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
O1 C4 N1 112.6(5) . . ?
C5 C4 O1 140.4(6) . . ?
C5 C4 N1 106.9(5) . . ?
O2 C5 N2 113.0(5) . . ?
C4 C5 O2 140.7(5) . . ?
C4 C5 N2 106.2(5) . . ?
O2 C6 H6A 110.6 . . ?
O2 C6 H6B 110.6 . . ?
O2 C6 C7 105.9(5) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
N2 C7 C6 99.0(5) . . ?
N2 C7 H7 109.2 . . ?
N2 C7 C12 114.8(5) . . ?
C6 C7 H7 109.2 . . ?
C12 C7 C6 115.0(5) . . ?
C12 C7 H7 109.2 . . ?
C9 C8 C2 110.0(5) . . ?
C10 C8 C2 107.9(5) . . ?
C10 C8 C9 108.3(6) . . ?
C10 C8 C11 110.3(6) . . ?
C11 C8 C2 110.8(6) . . ?
C11 C8 C9 109.5(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C15 107.4(5) . . ?
C13 C12 C7 110.9(5) . . ?
C13 C12 C14 109.3(6) . . ?
C13 C12 C15 106.9(6) . . ?
C14 C12 C7 111.3(6) . . ?
C14 C12 C15 111.0(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C4 C5 O2 6.4(14) . . . . ?
O1 C4 C5 N2 -176.4(7) . . . . ?
O2 C6 C7 N2 -28.2(5) . . . . ?
O2 C6 C7 C12 94.7(6) . . . . ?
N1 C2 C3 O1 -27.7(5) . . . . ?
N1 C2 C8 C9 -62.4(8) . . . . ?
N1 C2 C8 C10 179.7(5) . . . . ?
N1 C2 C8 C11 58.8(7) . . . . ?
N1 C4 C5 O2 -177.4(7) . . . . ?
N1 C4 C5 N2 -0.3(6) . . . . ?
N2 C7 C12 C13 -62.7(7) . . . . ?
N2 C7 C12 C14 59.2(7) . . . . ?
N2 C7 C12 C15 -179.1(5) . . . . ?
C1 N1 C2 C3 -158.5(6) . . . . ?
C1 N1 C2 C8 80.4(9) . . . . ?
C1 N1 C4 O1 177.3(4) . . . . ?
C1 N1 C4 C5 -0.1(7) . . . . ?
C1 N2 C5 O2 178.6(4) . . . . ?
C1 N2 C5 C4 0.5(6) . . . . ?
C1 N2 C7 C6 -160.9(6) . . . . ?
C1 N2 C7 C12 76.2(8) . . . . ?
C2 N1 C1 Au1 -6.3(10) . . . . ?
C2 N1 C1 N2 175.4(6) . . . . ?
C2 N1 C4 O1 0.9(6) . . . . ?
C2 N1 C4 C5 -176.5(5) . . . . ?
C3 O1 C4 N1 -19.3(6) . . . . ?
C3 O1 C4 C5 156.7(8) . . . . ?
C3 C2 C8 C9 -174.7(5) . . . . ?
C3 C2 C8 C10 67.3(8) . . . . ?
C3 C2 C8 C11 -53.5(7) . . . . ?
C4 O1 C3 C2 29.5(5) . . . . ?
C4 N1 C1 Au1 178.7(4) . . . . ?
C4 N1 C1 N2 0.4(6) . . . . ?
C4 N1 C2 C3 16.6(6) . . . . ?
C4 N1 C2 C8 -104.6(6) . . . . ?
C5 O2 C6 C7 29.2(5) . . . . ?
C5 N2 C1 Au1 -178.9(4) . . . . ?
C5 N2 C1 N1 -0.6(6) . . . . ?
C5 N2 C7 C6 17.6(6) . . . . ?
C5 N2 C7 C12 -105.4(6) . . . . ?
C6 O2 C5 N2 -18.5(6) . . . . ?
C6 O2 C5 C4 158.5(8) . . . . ?
C6 C7 C12 C13 -176.6(6) . . . . ?
C6 C7 C12 C14 -54.7(7) . . . . ?
C6 C7 C12 C15 67.0(7) . . . . ?
C7 N2 C1 Au1 -0.5(9) . . . . ?
C7 N2 C1 N1 177.8(6) . . . . ?
C7 N2 C5 O2 -0.3(6) . . . . ?
C7 N2 C5 C4 -178.4(5) . . . . ?
C8 C2 C3 O1 94.8(6) . . . . ?

_olex2_date_sample_data_collection 2022-09-13
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id EM392
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_em329
_database_code_depnum_ccdc_archive 'CCDC 2238230'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        EM329
_chemical_formula_moiety         'C11 H16 Au Cl N2 O2'
_chemical_formula_sum            'C11 H16 Au Cl N2 O2'
_chemical_formula_weight         440.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H16 Au Cl N2 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9640(4)
_cell_length_b                   9.0310(3)
_cell_length_c                   9.5445(4)
_cell_angle_alpha                67.245(4)
_cell_angle_beta                 67.968(4)
_cell_angle_gamma                88.758(3)
_cell_volume                     653.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9990
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   0.267
_shelx_estimated_absorpt_T_min   0.191
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -9 -10 0.0608
-6 5 8 0.1062
6 6 13 0.1397
4 -5 -10 0.0902
-12 -2 -8 0.0550
-5 8 -6 0.0646
7 11 8 0.0825
5 -8 6 0.0917
13 1 5 0.0987

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.157
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.3111 -9.1744 -9.8978 0.1078 0.4535 0.8847
-6.4526 4.5493 8.1462 -0.9623 0.2301 -0.1450
5.9801 5.6266 13.3314 -0.3739 0.0883 -0.9232
4.4286 -5.1569 -9.9072 0.9221 -0.2203 0.3181
-12.2862 -2.2702 -7.6818 -0.4264 0.1032 0.8986
-4.7538 8.4109 -5.7881 -0.2121 -0.8850 0.4146
6.8317 10.7852 8.1058 -0.1537 -0.6446 -0.7489
4.8006 -8.3634 5.8438 0.2116 0.8827 -0.4195
12.6060 0.7626 4.5581 0.6390 -0.1539 -0.7537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.00   1.00    1.00    --    7.76  77.00 -90.00   46
  2  ω    -25.00  21.00   1.00    1.00    --    7.76  77.00   0.00   46
  3  ω    -17.00  82.00   1.00    1.00    --    7.76  38.00 -90.00   99
  4  ω    -83.00  16.00   1.00    1.00    --   -8.62 -38.00  60.00   99
  5  ω    -67.00  32.00   1.00    1.00    --    7.76 -38.00 150.00   99
  6  ω    -15.00  49.00   1.00    1.00    --    7.76 -99.00  90.00   64
  7  ω    -41.00  21.00   1.00    1.00    --   -8.62  77.00 -30.00   62
  8  ω    -15.00  10.00   1.00    1.00    --   -8.62-101.00 -20.00   25
  9  ω    -41.00  21.00   1.00    1.00    --   -8.62  77.00-120.00   62
 10  ω    -11.00  15.00   1.00    1.00    --   -8.77  77.00-180.00   26
 11  ω    -25.00  21.00   1.00    1.00    --    7.83  77.00 120.00   46
 12  ω    -41.00 -10.00   1.00    1.00    --   -8.77  77.00 150.00   31
 13  ω    -64.00  36.00   1.00    1.00    --    7.83 -57.00 120.00  100
 14  ω    -25.00  21.00   1.00    1.00    --    7.83  77.00  60.00   46
 15  ω    -15.00  49.00   1.00    1.00    --    7.83-100.00 -20.00   64
 16  ω    -15.00  49.00   1.00    1.00    --    7.83 -99.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0703494000
_diffrn_orient_matrix_UB_12      -0.0205190000
_diffrn_orient_matrix_UB_13      -0.0509467000
_diffrn_orient_matrix_UB_21      -0.0265850000
_diffrn_orient_matrix_UB_22      -0.0832846000
_diffrn_orient_matrix_UB_23      0.0537016000
_diffrn_orient_matrix_UB_31      -0.0422596000
_diffrn_orient_matrix_UB_32      -0.0071360000
_diffrn_orient_matrix_UB_33      -0.0472846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2823
_reflns_number_total             3083
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.179
_refine_diff_density_min         -2.728
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.215
_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)+(0.0091P)²+11.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9680(9)
 0.0320(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.11880(4) 0.89341(4) 0.22470(5) 0.01313(11) Uani 1 1 d . . . . .
Cl1 Cl -0.0486(3) 1.0874(3) 0.1970(4) 0.0257(6) Uani 1 1 d . . . . .
O1 O 0.6150(8) 0.6012(8) 0.3144(8) 0.0164(14) Uani 1 1 d . . . . .
O2 O 0.3691(8) 0.3470(8) 0.2728(8) 0.0176(14) Uani 1 1 d . . . . .
N1 N 0.4075(9) 0.7369(9) 0.2696(9) 0.0107(15) Uani 1 1 d . . . . .
N2 N 0.2539(9) 0.5779(9) 0.2508(9) 0.0127(15) Uani 1 1 d . . . . .
C1 C 0.2674(11) 0.7287(10) 0.2486(10) 0.0106(17) Uani 1 1 d . U . . .
C2 C 0.4946(10) 0.8440(11) 0.3088(11) 0.0112(17) Uani 1 1 d . . . . .
C3 C 0.6563(11) 0.7719(11) 0.2792(13) 0.017(2) Uani 1 1 d . . . . .
H3A H 0.734781 0.830790 0.163163 0.021 Uiso 1 1 calc R U . . .
H3B H 0.705242 0.779905 0.353758 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4766(11) 0.5968(11) 0.2857(12) 0.0157(19) Uani 1 1 d . . . . .
C5 C 0.3805(11) 0.4960(11) 0.2740(11) 0.0149(19) Uani 1 1 d . . . . .
C6 C 0.2008(11) 0.3153(11) 0.2908(13) 0.017(2) Uani 1 1 d . . . . .
H6A H 0.127062 0.260218 0.409180 0.021 Uiso 1 1 calc R U . . .
H6B H 0.194618 0.246000 0.233692 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1540(10) 0.4844(11) 0.2100(11) 0.0127(18) Uani 1 1 d . . . . .
C8 C 0.5176(11) 1.0213(11) 0.1939(11) 0.0157(19) Uani 1 1 d . . . . .
H8A H 0.578072 1.035272 0.079096 0.024 Uiso 1 1 calc R U . . .
H8B H 0.578514 1.086409 0.221865 0.024 Uiso 1 1 calc R U . . .
H8C H 0.411050 1.056833 0.206376 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4033(12) 0.8137(12) 0.4896(11) 0.020(2) Uani 1 1 d . . . . .
H9A H 0.298669 0.854555 0.504803 0.031 Uiso 1 1 calc R U . . .
H9B H 0.467836 0.870171 0.522055 0.031 Uiso 1 1 calc R U . . .
H9C H 0.384380 0.697012 0.558473 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2165(12) 0.5437(12) 0.0233(12) 0.021(2) Uani 1 1 d . . . . .
H10A H 0.191019 0.653527 -0.023783 0.031 Uiso 1 1 calc R U . . .
H10B H 0.164316 0.470743 -0.004108 0.031 Uiso 1 1 calc R U . . .
H10C H 0.334567 0.545166 -0.022720 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0263(11) 0.4881(12) 0.2889(11) 0.017(2) Uani 1 1 d . . . . .
H11A H -0.058294 0.462170 0.406772 0.026 Uiso 1 1 calc R U . . .
H11B H -0.086702 0.408009 0.276584 0.026 Uiso 1 1 calc R U . . .
H11C H -0.050784 0.596558 0.234353 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.284(2) . ?
Au1 C1 1.979(9) . ?
O1 C3 1.469(11) . ?
O1 C4 1.372(10) . ?
O2 C5 1.356(11) . ?
O2 C6 1.474(10) . ?
N1 C1 1.352(11) . ?
N1 C2 1.488(11) . ?
N1 C4 1.377(12) . ?
N2 C1 1.361(11) . ?
N2 C5 1.382(11) . ?
N2 C7 1.488(11) . ?
C2 C3 1.549(12) . ?
C2 C8 1.515(12) . ?
C2 C9 1.519(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.329(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.551(13) . ?
C7 C10 1.517(13) . ?
C7 C11 1.511(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C1 Au1 Cl1 178.7(3) . . ?
C4 O1 C3 104.7(7) . . ?
C5 O2 C6 104.3(7) . . ?
C1 N1 C2 137.2(7) . . ?
C1 N1 C4 112.3(7) . . ?
C4 N1 C2 109.6(7) . . ?
C1 N2 C5 112.5(7) . . ?
C1 N2 C7 137.3(7) . . ?
C5 N2 C7 109.4(7) . . ?
N1 C1 Au1 128.6(6) . . ?
N1 C1 N2 102.3(7) . . ?
N2 C1 Au1 129.1(6) . . ?
N1 C2 C3 98.4(7) . . ?
N1 C2 C8 112.4(7) . . ?
N1 C2 C9 108.5(7) . . ?
C8 C2 C3 112.7(7) . . ?
C8 C2 C9 112.3(8) . . ?
C9 C2 C3 111.8(8) . . ?
O1 C3 C2 106.2(7) . . ?
O1 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O1 C4 N1 112.7(7) . . ?
C5 C4 O1 140.1(9) . . ?
C5 C4 N1 107.1(8) . . ?
O2 C5 N2 112.6(7) . . ?
C4 C5 O2 141.5(9) . . ?
C4 C5 N2 105.9(8) . . ?
O2 C6 H6A 110.6 . . ?
O2 C6 H6B 110.6 . . ?
O2 C6 C7 105.5(7) . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
N2 C7 C6 97.3(7) . . ?
N2 C7 C10 109.0(7) . . ?
N2 C7 C11 113.2(7) . . ?
C10 C7 C6 111.9(8) . . ?
C11 C7 C6 112.0(7) . . ?
C11 C7 C10 112.4(8) . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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 C4 C5 O2 -6(2) . . . . ?
O1 C4 C5 N2 176.6(11) . . . . ?
O2 C6 C7 N2 -31.7(8) . . . . ?
O2 C6 C7 C10 82.2(9) . . . . ?
O2 C6 C7 C11 -150.5(7) . . . . ?
N1 C2 C3 O1 -28.4(8) . . . . ?
N1 C4 C5 O2 177.5(11) . . . . ?
N1 C4 C5 N2 0.0(11) . . . . ?
C1 N1 C2 C3 -171.5(10) . . . . ?
C1 N1 C2 C8 -52.7(13) . . . . ?
C1 N1 C2 C9 72.1(13) . . . . ?
C1 N1 C4 O1 -177.3(7) . . . . ?
C1 N1 C4 C5 0.3(11) . . . . ?
C1 N2 C5 O2 -178.7(7) . . . . ?
C1 N2 C5 C4 -0.4(11) . . . . ?
C1 N2 C7 C6 -167.8(10) . . . . ?
C1 N2 C7 C10 76.0(13) . . . . ?
C1 N2 C7 C11 -50.0(14) . . . . ?
C2 N1 C1 Au1 11.6(15) . . . . ?
C2 N1 C1 N2 -167.4(9) . . . . ?
C2 N1 C4 O1 -6.7(10) . . . . ?
C2 N1 C4 C5 170.9(7) . . . . ?
C3 O1 C4 N1 -12.6(10) . . . . ?
C3 O1 C4 C5 171.0(12) . . . . ?
C4 O1 C3 C2 26.1(9) . . . . ?
C4 N1 C1 Au1 178.5(7) . . . . ?
C4 N1 C1 N2 -0.5(10) . . . . ?
C4 N1 C2 C3 21.4(9) . . . . ?
C4 N1 C2 C8 140.2(8) . . . . ?
C4 N1 C2 C9 -95.0(9) . . . . ?
C5 O2 C6 C7 29.7(9) . . . . ?
C5 N2 C1 Au1 -178.5(7) . . . . ?
C5 N2 C1 N1 0.6(10) . . . . ?
C5 N2 C7 C6 23.8(9) . . . . ?
C5 N2 C7 C10 -92.5(9) . . . . ?
C5 N2 C7 C11 141.6(8) . . . . ?
C6 O2 C5 N2 -14.6(10) . . . . ?
C6 O2 C5 C4 168.1(13) . . . . ?
C7 N2 C1 Au1 13.3(15) . . . . ?
C7 N2 C1 N1 -167.7(9) . . . . ?
C7 N2 C5 O2 -7.1(10) . . . . ?
C7 N2 C5 C4 171.2(7) . . . . ?
C8 C2 C3 O1 -147.0(7) . . . . ?
C9 C2 C3 O1 85.5(9) . . . . ?

_olex2_date_sample_data_collection 2022-02-11
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id EM329
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.330
_oxdiff_exptl_absorpt_empirical_full_min 0.677
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9680(9)
2 0.0320(9)

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 2253267'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H24 Au Cl N2 O2'
_chemical_formula_sum            'C17 H24 Au Cl N2 O2'
_chemical_formula_weight         520.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H24 Au1 Cl1 N2 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.18045(11)
_cell_length_b                   11.01060(13)
_cell_length_c                   25.1159(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.9660(16)
_cell_angle_gamma                90
_cell_volume                     1708.91(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25475
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0650
_cell_measurement_theta_min      2.4640
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    8.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.113
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00 103.00   1.00    2.50    --   14.00-126.00 127.00  100
  2  ω     13.00 114.00   1.00    2.50    --   14.00-143.00 -41.00  101
  3  ω   -151.00 -66.00   1.00    7.50    --  -36.11-143.00 -41.00   85
  4  ω   -150.00 -76.00   1.00    7.50    --  -36.11-126.00 127.00   74
  5  ω   -112.00  -3.00   1.00    7.50    --  -36.11 126.00-155.00  109
  6  ω      3.00 112.00   1.00    7.50    --   36.19-126.00 127.00  109
  7  ω     76.00 150.00   1.00    7.50    --   36.19 126.00-155.00   74
  8  ω     13.00 124.00   1.00    7.50    --   36.19-143.00 -41.00  111
  9  ω   -128.00 -82.00   1.00    2.50    --  -13.92 -99.00   0.00   46
 10  ω   -128.00 -82.00   1.00    2.50    --  -13.92 -99.00 150.00   46
 11  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00  60.00   92
 12  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00 120.00   92
 13  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00 -60.00   92
 14  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00-180.00   92
 15  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00-150.00   92
 16  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00 -30.00   92
 17  ω    -53.00  39.00   1.00    2.50    --   14.00  77.00  90.00   92
 18  ω   -153.00 -80.00   1.00    7.50    --  -36.11 -77.00   0.00   73
 19  ω   -153.00 -83.00   1.00    7.50    --  -36.11 -94.00  30.00   70
 20  ω   -153.00 -80.00   1.00    7.50    --  -36.11 -77.00 -90.00   73
 21  ω   -153.00 -80.00   1.00    7.50    --  -36.11 -77.00-150.00   73
 22  ω   -153.00 -80.00   1.00    7.50    --  -36.11 -77.00  60.00   73
 23  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00-180.00   70
 24  ω    -43.00  11.00   1.00    7.50    --   36.19 111.00   0.00   54
 25  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00 120.00   70
 26  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00-120.00   70
 27  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00   0.00   70
 28  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00  60.00   70
 29  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00 -90.00   70
 30  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00 -30.00   70
 31  ω    -43.00  11.00   1.00    7.50    --   36.19 111.00 150.00   54
 32  ω    -43.00  11.00   1.00    7.50    --   36.19 111.00 -90.00   54
 33  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00  30.00   70
 34  ω    -43.00  11.00   1.00    7.50    --   36.19 111.00 -30.00   54
 35  ω    -80.00 -35.00   1.00    7.50    --   36.19 178.00-180.00   45
 36  ω    -43.00  11.00   1.00    7.50    --   36.19 111.00-180.00   54
 37  ω    -31.00  39.00   1.00    7.50    --   36.19  77.00  90.00   70
 38  ω     80.00 129.00   1.00    2.50    --   14.00  77.00  60.00   49
 39  ω   -101.00 129.00   1.00    2.50    --   14.00 -19.00 -60.00  230
 40  ω   -101.00 129.00   1.00    2.50    --   14.00 -19.00  90.00  230
 41  ω   -101.00 129.00   1.00    2.50    --   14.00  37.00  60.00  230
 42  ω   -101.00 129.00   1.00    2.50    --   14.00 -19.00   0.00  230
 43  ω   -101.00 129.00   1.00    2.50    --   14.00  37.00-150.00  230
 44  ω     80.00 129.00   1.00    2.50    --   14.00  77.00 150.00   49
 45  ω     80.00 129.00   1.00    2.50    --   14.00  77.00   0.00   49
 46  ω   -153.00 -80.00   1.00    7.50    --  -36.11 -77.00-180.00   73
 47  ω   -149.00 -83.00   1.00    7.50    --  -36.11-111.00-150.00   66
 48  ω     80.00 152.00   1.00    7.50    --   36.19  77.00 -30.00   72
 49  ω     83.00 149.00   1.00    7.50    --   36.19 111.00 150.00   66
 50  ω    -79.00 152.00   1.00    7.50    --   36.19  30.00 -90.00  231
 51  ω    -41.00 152.00   1.00    7.50    --   36.19  61.00  60.00  193
 52  ω     83.00 149.00   1.00    7.50    --   36.19 111.00  90.00   66
 53  ω    -79.00 152.00   1.00    7.50    --   36.19  30.00  30.00  231
 54  ω     80.00 152.00   1.00    7.50    --   36.19  77.00 -60.00   72
 55  ω    -79.00 152.00   1.00    7.50    --   36.19  30.00-150.00  231
 56  ω     83.00 134.00   1.00    7.50    --   36.19 111.00 -60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0262980000
_diffrn_orient_matrix_UB_12      -0.0077227000
_diffrn_orient_matrix_UB_13      0.0273898000
_diffrn_orient_matrix_UB_21      0.1073107000
_diffrn_orient_matrix_UB_22      -0.0159536000
_diffrn_orient_matrix_UB_23      -0.0067088000
_diffrn_orient_matrix_UB_31      0.0309849000
_diffrn_orient_matrix_UB_32      0.0619079000
_diffrn_orient_matrix_UB_33      0.0016903000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                7009
_reflns_number_total             7151
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.049(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0077P)²+34.5348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8096(13)
 0.1904(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.21748(10) 0.42827(7) 0.90198(2) 0.01295(14) Uani 1 1 d . . . . .
Cl1 Cl -0.5219(8) 0.3129(4) 0.89594(19) 0.0157(9) Uani 1 1 d . . . . .
O1 O 0.482(2) 0.6544(13) 0.9771(5) 0.019(3) Uani 1 1 d . . . . .
O2 O 0.426(2) 0.7100(12) 0.8418(5) 0.020(3) Uani 1 1 d . . . . .
N1 N 0.179(3) 0.5560(13) 0.9480(6) 0.014(3) Uani 1 1 d . . . . .
N2 N 0.141(3) 0.5919(13) 0.8662(6) 0.014(3) Uani 1 1 d . . . . .
C1 C 0.043(3) 0.5312(16) 0.9063(8) 0.014(3) Uani 1 1 d . U . . .
C2 C 0.348(3) 0.6298(16) 0.9347(8) 0.015(3) Uani 1 1 d . . . . .
C3 C 0.328(3) 0.6532(15) 0.8823(7) 0.015(3) Uani 1 1 d . . . . .
C4 C 0.429(3) 0.5614(17) 1.0165(8) 0.015(3) Uani 1 1 d . . . . .
H4A H 0.445943 0.594020 1.053047 0.018 Uiso 1 1 calc R U . . .
H4B H 0.524372 0.489947 1.012775 0.018 Uiso 1 1 calc R U . . .
C5 C 0.191(3) 0.5258(16) 1.0053(8) 0.013(3) Uani 1 1 d . . . . .
C6 C 0.137(3) 0.3931(14) 1.0153(7) 0.014(4) Uani 1 1 d . . . . .
H6A H 0.244765 0.340906 0.997597 0.016 Uiso 1 1 calc R U . . .
H6B H -0.007183 0.374450 0.999706 0.016 Uiso 1 1 calc R U . . .
C7 C 0.138(3) 0.3646(18) 1.0759(8) 0.019(4) Uani 1 1 d . . . . .
H7A H 0.101929 0.277953 1.081498 0.022 Uiso 1 1 calc R U . . .
H7B H 0.283366 0.380033 1.091398 0.022 Uiso 1 1 calc R U . . .
C8 C -0.029(3) 0.4447(17) 1.1033(7) 0.016(4) Uani 1 1 d . . . . .
H8A H -0.174930 0.425953 1.088805 0.020 Uiso 1 1 calc R U . . .
H8B H -0.027661 0.426458 1.141897 0.020 Uiso 1 1 calc R U . . .
C9 C 0.019(3) 0.5786(17) 1.0951(8) 0.020(4) Uani 1 1 d . . . . .
H9A H 0.158075 0.599350 1.113163 0.024 Uiso 1 1 calc R U . . .
H9B H -0.096073 0.627863 1.111330 0.024 Uiso 1 1 calc R U . . .
C10 C 0.034(3) 0.6104(16) 1.0347(7) 0.014(3) Uani 1 1 d . . . . .
H10A H -0.111978 0.603727 1.017995 0.016 Uiso 1 1 calc R U . . .
H10B H 0.082780 0.695529 1.030891 0.016 Uiso 1 1 calc R U . . .
C11 C 0.270(3) 0.7050(17) 0.7977(8) 0.018(3) Uani 1 1 d . . . . .
H11A H 0.345700 0.694122 0.763601 0.022 Uiso 1 1 calc R U . . .
H11B H 0.185791 0.781521 0.795740 0.022 Uiso 1 1 calc R U . . .
C12 C 0.117(3) 0.5966(16) 0.8076(8) 0.016(3) Uani 1 1 d . . . . .
C13 C 0.199(3) 0.4782(16) 0.7834(8) 0.016(4) Uani 1 1 d . . . . .
H13A H 0.118365 0.409014 0.798393 0.019 Uiso 1 1 calc R U . . .
H13B H 0.354326 0.467423 0.792966 0.019 Uiso 1 1 calc R U . . .
C14 C 0.172(3) 0.4783(17) 0.7222(8) 0.017(4) Uani 1 1 d . . . . .
H14A H 0.270356 0.539413 0.706824 0.021 Uiso 1 1 calc R U . . .
H14B H 0.212797 0.397615 0.708127 0.021 Uiso 1 1 calc R U . . .
C15 C -0.060(3) 0.5071(18) 0.7054(8) 0.021(4) Uani 1 1 d . . . . .
H15A H -0.070350 0.510928 0.666030 0.026 Uiso 1 1 calc R U . . .
H15B H -0.156344 0.440943 0.717396 0.026 Uiso 1 1 calc R U . . .
C16 C -0.136(4) 0.6258(19) 0.7283(8) 0.025(4) Uani 1 1 d . . . . .
H16A H -0.288850 0.639864 0.717815 0.030 Uiso 1 1 calc R U . . .
H16B H -0.048337 0.693129 0.713851 0.030 Uiso 1 1 calc R U . . .
C17 C -0.114(3) 0.6248(17) 0.7897(8) 0.018(4) Uani 1 1 d . . . . .
H17A H -0.157302 0.704929 0.803822 0.022 Uiso 1 1 calc R U . . .
H17B H -0.212931 0.562832 0.804293 0.022 Uiso 1 1 calc R U . . .
Au2 Au 0.32818(10) 0.91995(6) 0.60239(2) 0.01290(15) Uani 1 1 d . . . . .
Cl2 Cl 0.0225(7) 0.8070(4) 0.6123(2) 0.0181(10) Uani 1 1 d . . . . .
O3 O 0.994(2) 1.1941(12) 0.6577(5) 0.021(3) Uani 1 1 d . . . . .
O4 O 1.010(2) 1.1455(12) 0.5212(5) 0.017(3) Uani 1 1 d . . . . .
N3 N 0.704(3) 1.0750(14) 0.6354(6) 0.016(3) Uani 1 1 d . . . . .
N4 N 0.710(2) 1.0469(12) 0.5521(6) 0.011(3) Uani 1 1 d . . . . .
C18 C 0.595(3) 1.0160(15) 0.5970(8) 0.011(3) Uani 1 1 d . . . . .
C19 C 0.883(3) 1.1383(17) 0.6171(7) 0.015(3) Uani 1 1 d . . . . .
C20 C 0.887(3) 1.1178(15) 0.5649(7) 0.011(3) Uani 1 1 d . U . . .
C21 C 0.918(3) 1.136(2) 0.7060(8) 0.021(4) Uani 1 1 d . . . . .
H21A H 0.912446 1.195631 0.735340 0.025 Uiso 1 1 calc R U . . .
H21B H 1.017943 1.069644 0.716731 0.025 Uiso 1 1 calc R U . . .
C22 C 0.687(3) 1.0831(16) 0.6944(7) 0.014(3) Uani 1 1 d . . . . .
C23 C 0.663(4) 0.9606(17) 0.7198(8) 0.022(4) Uani 1 1 d . . . . .
H23A H 0.790090 0.909863 0.711287 0.026 Uiso 1 1 calc R U . . .
H23B H 0.532293 0.919852 0.705001 0.026 Uiso 1 1 calc R U . . .
C24 C 0.644(3) 0.9718(17) 0.7800(8) 0.021(4) Uani 1 1 d . . . . .
H24A H 0.620971 0.890252 0.795509 0.025 Uiso 1 1 calc R U . . .
H24B H 0.780968 1.004693 0.795106 0.025 Uiso 1 1 calc R U . . .
C25 C 0.458(3) 1.0543(17) 0.7948(8) 0.018(4) Uani 1 1 d . . . . .
H25A H 0.320002 1.017325 0.782746 0.021 Uiso 1 1 calc R U . . .
H25B H 0.454838 1.063244 0.833947 0.021 Uiso 1 1 calc R U . . .
C26 C 0.483(3) 1.1776(17) 0.7695(8) 0.019(4) Uani 1 1 d . . . . .
H26A H 0.610160 1.219018 0.785455 0.023 Uiso 1 1 calc R U . . .
H26B H 0.353217 1.227152 0.777182 0.023 Uiso 1 1 calc R U . . .
C27 C 0.510(3) 1.1695(19) 0.7091(8) 0.021(4) Uani 1 1 d . . . . .
H27A H 0.371950 1.142369 0.692331 0.025 Uiso 1 1 calc R U . . .
H27B H 0.543651 1.251178 0.694939 0.025 Uiso 1 1 calc R U . . .
C28 C 0.940(3) 1.0536(18) 0.4819(8) 0.019(4) Uani 1 1 d . . . . .
H28A H 1.035077 0.981207 0.484290 0.023 Uiso 1 1 calc R U . . .
H28B H 0.948364 1.087101 0.445408 0.023 Uiso 1 1 calc R U . . .
C29 C 0.701(3) 1.0181(16) 0.4948(8) 0.014(3) Uani 1 1 d . . . . .
C30 C 0.657(4) 0.8862(15) 0.4844(8) 0.016(4) Uani 1 1 d . . . . .
H30A H 0.519668 0.862960 0.501610 0.019 Uiso 1 1 calc R U . . .
H30B H 0.774385 0.836913 0.500563 0.019 Uiso 1 1 calc R U . . .
C31 C 0.639(3) 0.8584(15) 0.4254(8) 0.017(4) Uani 1 1 d . . . . .
H31A H 0.781361 0.872791 0.408827 0.021 Uiso 1 1 calc R U . . .
H31B H 0.601680 0.771756 0.420390 0.021 Uiso 1 1 calc R U . . .
C32 C 0.470(3) 0.937(2) 0.3983(7) 0.018(3) Uani 1 1 d . . . . .
H32A H 0.326002 0.916155 0.412415 0.021 Uiso 1 1 calc R U . . .
H32B H 0.467870 0.919227 0.359647 0.021 Uiso 1 1 calc R U . . .
C33 C 0.516(3) 1.0742(15) 0.4075(8) 0.017(4) Uani 1 1 d . . . . .
H33A H 0.650611 1.097062 0.388984 0.021 Uiso 1 1 calc R U . . .
H33B H 0.396014 1.122630 0.391995 0.021 Uiso 1 1 calc R U . . .
C34 C 0.542(3) 1.1040(16) 0.4671(7) 0.013(3) Uani 1 1 d . . . . .
H34A H 0.593478 1.188642 0.471325 0.016 Uiso 1 1 calc R U . . .
H34B H 0.398973 1.097751 0.484260 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.273(5) . ?
Au1 C1 1.970(19) . ?
O1 C2 1.37(2) . ?
O1 C4 1.46(2) . ?
O2 C3 1.35(2) . ?
O2 C11 1.46(2) . ?
N1 C1 1.36(2) . ?
N1 C2 1.37(2) . ?
N1 C5 1.48(2) . ?
N2 C1 1.36(2) . ?
N2 C3 1.40(2) . ?
N2 C12 1.48(2) . ?
C2 C3 1.34(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.54(2) . ?
C5 C6 1.52(2) . ?
C5 C10 1.54(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.55(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.53(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.52(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.56(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.54(3) . ?
C12 C13 1.53(2) . ?
C12 C17 1.52(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.54(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.52(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.51(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.54(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
Au2 Cl2 2.279(4) . ?
Au2 C18 1.965(17) . ?
O3 C19 1.37(2) . ?
O3 C21 1.46(2) . ?
O4 C20 1.38(2) . ?
O4 C28 1.47(2) . ?
N3 C18 1.34(2) . ?
N3 C19 1.39(2) . ?
N3 C22 1.49(2) . ?
N4 C18 1.39(2) . ?
N4 C20 1.38(2) . ?
N4 C29 1.47(2) . ?
C19 C20 1.33(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.57(3) . ?
C22 C23 1.50(3) . ?
C22 C27 1.50(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.52(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.52(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.51(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.53(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.57(3) . ?
C29 C30 1.50(2) . ?
C29 C34 1.52(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.51(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.56(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.54(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 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
C1 Au1 Cl1 178.7(6) . . ?
C2 O1 C4 104.4(14) . . ?
C3 O2 C11 105.0(14) . . ?
C1 N1 C2 113.2(16) . . ?
C1 N1 C5 136.7(16) . . ?
C2 N1 C5 110.1(15) . . ?
C1 N2 C3 113.7(16) . . ?
C1 N2 C12 135.9(17) . . ?
C3 N2 C12 109.7(15) . . ?
N1 C1 Au1 130.6(14) . . ?
N2 C1 Au1 128.0(14) . . ?
N2 C1 N1 101.3(15) . . ?
O1 C2 N1 112.4(16) . . ?
C3 C2 O1 140.4(18) . . ?
C3 C2 N1 107.1(17) . . ?
O2 C3 N2 112.8(16) . . ?
C2 C3 O2 142.6(19) . . ?
C2 C3 N2 104.6(16) . . ?
O1 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
O1 C4 C5 106.2(15) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
N1 C5 C4 98.9(15) . . ?
N1 C5 C6 111.7(15) . . ?
N1 C5 C10 107.9(15) . . ?
C4 C5 C10 111.4(15) . . ?
C6 C5 C4 115.1(16) . . ?
C6 C5 C10 111.0(15) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.1(15) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 C6 109.6(15) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.3(16) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.4(15) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C5 C10 C9 112.1(15) . . ?
C5 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O2 C11 H11A 110.2 . . ?
O2 C11 H11B 110.2 . . ?
O2 C11 C12 107.7(15) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
N2 C12 C11 98.0(15) . . ?
N2 C12 C13 109.8(15) . . ?
N2 C12 C17 112.1(15) . . ?
C13 C12 C11 112.8(16) . . ?
C17 C12 C11 111.6(15) . . ?
C17 C12 C13 111.8(16) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(15) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.3(16) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.8(17) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.7(16) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C12 C17 C16 111.2(16) . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 Au2 Cl2 177.6(6) . . ?
C19 O3 C21 105.0(14) . . ?
C20 O4 C28 102.9(14) . . ?
C18 N3 C19 113.5(15) . . ?
C18 N3 C22 134.6(16) . . ?
C19 N3 C22 111.7(15) . . ?
C18 N4 C29 136.7(16) . . ?
C20 N4 C18 111.5(15) . . ?
C20 N4 C29 111.7(15) . . ?
N3 C18 Au2 128.8(14) . . ?
N3 C18 N4 101.9(14) . . ?
N4 C18 Au2 129.2(14) . . ?
O3 C19 N3 111.7(16) . . ?
C20 C19 O3 142.7(18) . . ?
C20 C19 N3 105.5(16) . . ?
N4 C20 O4 112.6(15) . . ?
C19 C20 O4 139.9(17) . . ?
C19 C20 N4 107.4(16) . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.4(15) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
N3 C22 C21 97.2(14) . . ?
N3 C22 C23 112.2(15) . . ?
N3 C22 C27 110.3(15) . . ?
C23 C22 C21 110.5(16) . . ?
C27 C22 C21 112.7(16) . . ?
C27 C22 C23 113.0(17) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.0(16) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.2(17) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.9(16) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.2(16) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C22 C27 C26 111.9(16) . . ?
C22 C27 H27A 109.2 . . ?
C22 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O4 C28 H28A 110.2 . . ?
O4 C28 H28B 110.2 . . ?
O4 C28 C29 107.4(15) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
N4 C29 C28 97.2(15) . . ?
N4 C29 C30 112.5(16) . . ?
N4 C29 C34 109.0(14) . . ?
C30 C29 C28 112.0(17) . . ?
C30 C29 C34 114.1(16) . . ?
C34 C29 C28 110.8(16) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.0(15) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.2(15) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.3(15) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.5(15) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C29 C34 C33 111.4(15) . . ?
C29 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 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
O1 C2 C3 O2 2(5) . . . . ?
O1 C2 C3 N2 180(2) . . . . ?
O1 C4 C5 N1 26.5(16) . . . . ?
O1 C4 C5 C6 145.6(16) . . . . ?
O1 C4 C5 C10 -86.8(17) . . . . ?
O2 C11 C12 N2 25.7(18) . . . . ?
O2 C11 C12 C13 -89.8(19) . . . . ?
O2 C11 C12 C17 143.3(16) . . . . ?
N1 C2 C3 O2 -177(2) . . . . ?
N1 C2 C3 N2 0.8(19) . . . . ?
N1 C5 C6 C7 -176.6(16) . . . . ?
N1 C5 C10 C9 175.0(15) . . . . ?
N2 C12 C13 C14 178.4(16) . . . . ?
N2 C12 C17 C16 -178.5(15) . . . . ?
C1 N1 C2 O1 179.5(15) . . . . ?
C1 N1 C2 C3 -1(2) . . . . ?
C1 N1 C5 C4 164(2) . . . . ?
C1 N1 C5 C6 43(3) . . . . ?
C1 N1 C5 C10 -79(2) . . . . ?
C1 N2 C3 O2 178.3(15) . . . . ?
C1 N2 C3 C2 0(2) . . . . ?
C1 N2 C12 C11 171.3(19) . . . . ?
C1 N2 C12 C13 -71(3) . . . . ?
C1 N2 C12 C17 54(3) . . . . ?
C2 O1 C4 C5 -27.5(17) . . . . ?
C2 N1 C1 Au1 178.0(14) . . . . ?
C2 N1 C1 N2 1.2(19) . . . . ?
C2 N1 C5 C4 -16.8(17) . . . . ?
C2 N1 C5 C6 -138.5(16) . . . . ?
C2 N1 C5 C10 99.3(17) . . . . ?
C3 O2 C11 C12 -23.7(19) . . . . ?
C3 N2 C1 Au1 -177.6(13) . . . . ?
C3 N2 C1 N1 -0.6(19) . . . . ?
C3 N2 C12 C11 -19.2(18) . . . . ?
C3 N2 C12 C13 98.7(18) . . . . ?
C3 N2 C12 C17 -136.4(15) . . . . ?
C4 O1 C2 N1 17.3(19) . . . . ?
C4 O1 C2 C3 -161(2) . . . . ?
C4 C5 C6 C7 72(2) . . . . ?
C4 C5 C10 C9 -77.4(19) . . . . ?
C5 N1 C1 Au1 -3(3) . . . . ?
C5 N1 C1 N2 179.9(18) . . . . ?
C5 N1 C2 O1 0(2) . . . . ?
C5 N1 C2 C3 179.6(15) . . . . ?
C5 C6 C7 C8 59(2) . . . . ?
C6 C5 C10 C9 52(2) . . . . ?
C6 C7 C8 C9 -59(2) . . . . ?
C7 C8 C9 C10 55(2) . . . . ?
C8 C9 C10 C5 -52(2) . . . . ?
C10 C5 C6 C7 -56(2) . . . . ?
C11 O2 C3 N2 11.2(19) . . . . ?
C11 O2 C3 C2 -171(3) . . . . ?
C11 C12 C13 C14 -73(2) . . . . ?
C11 C12 C17 C16 73(2) . . . . ?
C12 N2 C1 Au1 -8(3) . . . . ?
C12 N2 C1 N1 168.6(18) . . . . ?
C12 N2 C3 O2 6(2) . . . . ?
C12 N2 C3 C2 -172.2(14) . . . . ?
C12 C13 C14 C15 -53(2) . . . . ?
C13 C12 C17 C16 -55(2) . . . . ?
C13 C14 C15 C16 56(2) . . . . ?
C14 C15 C16 C17 -57(2) . . . . ?
C15 C16 C17 C12 56(2) . . . . ?
C17 C12 C13 C14 53(2) . . . . ?
O3 C19 C20 O4 -2(5) . . . . ?
O3 C19 C20 N4 178(2) . . . . ?
O3 C21 C22 N3 22.4(18) . . . . ?
O3 C21 C22 C23 139.3(17) . . . . ?
O3 C21 C22 C27 -93.2(19) . . . . ?
O4 C28 C29 N4 -26.6(17) . . . . ?
O4 C28 C29 C30 -144.5(16) . . . . ?
O4 C28 C29 C34 86.9(18) . . . . ?
N3 C19 C20 O4 -179(2) . . . . ?
N3 C19 C20 N4 1.8(19) . . . . ?
N3 C22 C23 C24 -179.7(16) . . . . ?
N3 C22 C27 C26 178.4(16) . . . . ?
N4 C29 C30 C31 178.1(16) . . . . ?
N4 C29 C34 C33 -177.3(15) . . . . ?
C18 N3 C19 O3 -178.0(15) . . . . ?
C18 N3 C19 C20 0(2) . . . . ?
C18 N3 C22 C21 163(2) . . . . ?
C18 N3 C22 C23 47(3) . . . . ?
C18 N3 C22 C27 -80(2) . . . . ?
C18 N4 C20 O4 177.4(14) . . . . ?
C18 N4 C20 C19 -3(2) . . . . ?
C18 N4 C29 C28 -159.6(19) . . . . ?
C18 N4 C29 C30 -42(3) . . . . ?
C18 N4 C29 C34 85(2) . . . . ?
C19 O3 C21 C22 -25(2) . . . . ?
C19 N3 C18 Au2 -177.6(13) . . . . ?
C19 N3 C18 N4 -1(2) . . . . ?
C19 N3 C22 C21 -12.8(18) . . . . ?
C19 N3 C22 C23 -128.4(17) . . . . ?
C19 N3 C22 C27 104.7(18) . . . . ?
C20 O4 C28 C29 28.3(18) . . . . ?
C20 N4 C18 Au2 178.8(13) . . . . ?
C20 N4 C18 N3 2.6(19) . . . . ?
C20 N4 C29 C28 15.9(17) . . . . ?
C20 N4 C29 C30 133.4(17) . . . . ?
C20 N4 C29 C34 -99.0(17) . . . . ?
C21 O3 C19 N3 16(2) . . . . ?
C21 O3 C19 C20 -160(3) . . . . ?
C21 C22 C23 C24 73(2) . . . . ?
C21 C22 C27 C26 -74(2) . . . . ?
C22 N3 C18 Au2 7(3) . . . . ?
C22 N3 C18 N4 -176.9(18) . . . . ?
C22 N3 C19 O3 -2(2) . . . . ?
C22 N3 C19 C20 176.3(15) . . . . ?
C22 C23 C24 C25 56(2) . . . . ?
C23 C22 C27 C26 52(2) . . . . ?
C23 C24 C25 C26 -56(2) . . . . ?
C24 C25 C26 C27 54(2) . . . . ?
C25 C26 C27 C22 -52(2) . . . . ?
C27 C22 C23 C24 -54(2) . . . . ?
C28 O4 C20 N4 -18.4(18) . . . . ?
C28 O4 C20 C19 162(2) . . . . ?
C28 C29 C30 C31 -74(2) . . . . ?
C28 C29 C34 C33 76.9(19) . . . . ?
C29 N4 C18 Au2 -6(3) . . . . ?
C29 N4 C18 N3 178.2(18) . . . . ?
C29 N4 C20 O4 0.7(19) . . . . ?
C29 N4 C20 C19 -179.6(15) . . . . ?
C29 C30 C31 C32 -56(2) . . . . ?
C30 C29 C34 C33 -51(2) . . . . ?
C30 C31 C32 C33 56(2) . . . . ?
C31 C32 C33 C34 -54(2) . . . . ?
C32 C33 C34 C29 50(2) . . . . ?
C34 C29 C30 C31 53(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.694
_oxdiff_exptl_absorpt_empirical_full_min 0.457
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8096(13)
2 0.1904(13)

