# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_moc38
_database_code_depnum_ccdc_archive 'CCDC 2099556'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H8 Au Cl3 N2'
_chemical_formula_sum            'C9 H8 Au Cl3 N2'
_chemical_formula_weight         447.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H8 Au1 Cl3 N2'
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'

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

_cell_length_a                   8.7297(5)
_cell_length_b                   6.9516(3)
_cell_length_c                   19.7326(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.008(5)
_cell_angle_gamma                90
_cell_volume                     1171.28(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2250
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    13.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.4449
_diffrn_reflns_theta_min         2.3852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.8578
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  83.00   1.00    3.58    --   10.78  57.00  90.00  100
  2  ω    -42.00  43.00   1.00    3.58    --   10.78 -77.00 -60.00   85
  3  ω    -15.00  31.00   1.00    3.58    --  -11.01-101.00  70.00   46
  4  ω     39.00  66.00   1.00    3.58    --   10.78 178.00-180.00   27
;
_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      0.0269416000
_diffrn_orient_matrix_UB_12      0.0846948000
_diffrn_orient_matrix_UB_13      0.0187758000
_diffrn_orient_matrix_UB_21      -0.0308771000
_diffrn_orient_matrix_UB_22      0.0563785000
_diffrn_orient_matrix_UB_23      -0.0296581000
_diffrn_orient_matrix_UB_31      -0.0722634000
_diffrn_orient_matrix_UB_32      0.0075121000
_diffrn_orient_matrix_UB_33      0.0108881000
_diffrn_oxdiff_digest_frames     
;
01aa080ef1a64f410377d02d0d610a5a49000282622
;
_diffrn_oxdiff_digest_hkl        
;
011765d9af6255d2b186e5c1f33974248cd38b
;
_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                2365
_reflns_number_total             2782
_reflns_odcompleteness_completeness 99.92
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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         1.928
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.057
_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)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C7(H7), C9(H9), C8(H8), C10(H10)
;
_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 0.70263(2) 0.51664(2) 0.20204(2) 0.02398(8) Uani 1 1 d . . . . .
Cl3 Cl 0.87163(15) 0.52070(16) 0.30724(7) 0.0300(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91090(17) 0.48247(17) 0.15142(8) 0.0370(3) Uani 1 1 d . . . . .
Cl1 Cl 0.54146(17) 0.52200(19) 0.09558(7) 0.0405(3) Uani 1 1 d . . . . .
N3 N 0.5167(5) 0.5427(5) 0.2489(2) 0.0256(9) Uani 1 1 d . . . . .
N1 N 0.3765(5) 0.5361(5) 0.3282(2) 0.0280(9) Uani 1 1 d . . . . .
C2 C 0.5158(6) 0.4945(6) 0.3136(3) 0.0260(11) Uani 1 1 d . . . . .
H2 H 0.599671 0.439821 0.344391 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3748(6) 0.6223(8) 0.2211(3) 0.0365(12) Uani 1 1 d . . . . .
H4 H 0.344299 0.671015 0.176465 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2860(6) 0.6183(8) 0.2696(3) 0.0364(12) Uani 1 1 d . . . . .
H5 H 0.183691 0.662423 0.264542 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3308(6) 0.5024(7) 0.3931(3) 0.0299(12) Uani 1 1 d . . . . .
C11 C 0.3756(6) 0.3346(8) 0.4288(2) 0.0357(12) Uani 1 1 d . . . . .
H11 H 0.439435 0.246562 0.412419 0.043 Uiso 1 1 calc R . . . .
C7 C 0.2394(6) 0.6376(9) 0.4173(3) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.211505 0.751800 0.393376 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2315(6) 0.4289(10) 0.5139(3) 0.0480(15) Uani 1 1 d . . . . .
H9 H 0.196354 0.402614 0.554307 0.058 Uiso 1 1 calc R . . . .
C8 C 0.1898(6) 0.5981(10) 0.4790(3) 0.0533(17) Uani 1 1 d . . . . .
H8 H 0.128213 0.686911 0.496443 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3246(6) 0.2986(9) 0.4895(3) 0.0455(14) Uani 1 1 d . . . . .
H10 H 0.353685 0.185270 0.513803 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl3 2.2831(13) . ?
Au1 Cl2 2.2617(14) . ?
Au1 Cl1 2.2725(14) . ?
Au1 N3 2.036(4) . ?
N3 C2 1.321(7) . ?
N3 C4 1.363(6) . ?
N1 C2 1.339(6) . ?
N1 C5 1.381(6) . ?
N1 C6 1.438(7) . ?
C4 C5 1.351(7) . ?
C6 C11 1.377(7) . ?
C6 C7 1.382(7) . ?
C11 C10 1.384(7) . ?
C7 C8 1.402(8) . ?
C9 C8 1.373(9) . ?
C9 C10 1.370(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Au1 Cl3 88.63(5) . . ?
Cl2 Au1 Cl1 89.62(6) . . ?
Cl1 Au1 Cl3 177.46(4) . . ?
N3 Au1 Cl3 90.67(12) . . ?
N3 Au1 Cl2 178.83(11) . . ?
N3 Au1 Cl1 91.11(12) . . ?
C2 N3 Au1 125.5(3) . . ?
C2 N3 C4 107.7(4) . . ?
C4 N3 Au1 126.7(3) . . ?
C2 N1 C5 107.2(4) . . ?
C2 N1 C6 126.2(4) . . ?
C5 N1 C6 126.6(4) . . ?
N3 C2 N1 110.0(4) . . ?
C5 C4 N3 108.3(4) . . ?
C4 C5 N1 106.8(4) . . ?
C11 C6 N1 119.5(4) . . ?
C11 C6 C7 121.5(5) . . ?
C7 C6 N1 119.0(5) . . ?
C6 C11 C10 119.2(5) . . ?
C6 C7 C8 118.2(6) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C8 C7 120.4(5) . . ?
C9 C10 C11 120.4(6) . . ?

_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 3.398
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_moc471
_database_code_depnum_ccdc_archive 'CCDC 2099560'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_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        ?
_chemical_formula_moiety         'C16 H14 Au Cl3 F3 N5 O'
_chemical_formula_sum            'C16 H14 Au Cl3 F3 N5 O'
_chemical_formula_weight         652.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au1 Cl3 C16 H14 F3 N5 O1'
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'
F F 0.0171 0.0103 '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                   12.1732(6)
_cell_length_b                   5.8139(2)
_cell_length_c                   15.0734(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.004(5)
_cell_angle_gamma                90
_cell_volume                     1050.57(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0680
_cell_measurement_theta_min      2.7300
_shelx_estimated_absorpt_T_max   0.524
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    7.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  82.00   1.00    6.28    --   10.78  37.00 -30.00   96
  2  ω    -13.00  85.00   1.00    6.28    --   10.78  37.00 120.00   98
  3  ω    -16.00  83.00   1.00    6.28    --   10.78  57.00-150.00   99
  4  ω    -58.00  35.00   1.00    6.28    --   10.78 -37.00 150.00   93
  5  ω    -14.00  52.00   1.00    6.28    --   10.78 -99.00 -60.00   66
  6  ω     -7.00  23.00   1.00    6.28    --  -11.01 -99.00 -60.00   30
  7  ω    -44.00  21.00   1.00    6.28    --  -11.01  77.00 -30.00   65
  8  ω    -44.00  21.00   1.00    6.28    --  -11.01  77.00  60.00   65
  9  ω    -63.00 -37.00   1.00    6.28    --  -11.01 118.00 123.35   26
;
_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      -0.0135950000
_diffrn_orient_matrix_UB_12      0.1182263000
_diffrn_orient_matrix_UB_13      0.0022672000
_diffrn_orient_matrix_UB_21      0.0511189000
_diffrn_orient_matrix_UB_22      0.0196319000
_diffrn_orient_matrix_UB_23      0.0296471000
_diffrn_orient_matrix_UB_31      0.0265543000
_diffrn_orient_matrix_UB_32      0.0227499000
_diffrn_orient_matrix_UB_33      -0.0373940000
_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         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4391
_reflns_number_total             4754
_reflns_odcompleteness_completeness 99.83
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (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         1.358
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 1817 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C23(H23), C13(H13), C22(H22), C20(H20)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 0.64833(2) 0.37283(9) 0.91445(2) 0.01945(8) Uani 1 1 d . . . . .
Cl3 Cl 0.60321(17) 0.5214(3) 1.04277(12) 0.0288(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69398(18) 0.2447(4) 0.78274(13) 0.0340(5) Uani 1 1 d . . . . .
Cl2 Cl 0.77339(17) 0.1324(4) 0.99459(13) 0.0320(5) Uani 1 1 d . . . . .
N4 N 0.5280(5) 0.5652(10) 0.8428(4) 0.0210(14) Uani 1 1 d . . . . .
O8 O 0.2210(5) 0.2920(8) 0.7570(4) 0.0247(13) Uani 1 1 d . . . . .
H8 H 0.183804 0.288668 0.797387 0.037 Uiso 1 1 calc R U . . .
F25 F 0.4039(4) 0.3950(16) 0.3994(3) 0.0563(16) Uani 1 1 d . . . . .
F24 F 0.1811(4) 0.8252(9) 0.5605(3) 0.0336(14) Uani 1 1 d . . . . .
F17 F -0.1004(4) 0.8626(16) 0.6937(3) 0.0588(16) Uani 1 1 d . . . . .
N1 N 0.3630(5) 0.6805(10) 0.7850(4) 0.0182(13) Uani 1 1 d . . . . .
C7 C 0.1944(6) 0.4947(14) 0.7041(5) 0.0222(16) Uani 1 1 d . . . . .
N12 N 0.0345(5) 0.4006(18) 0.8253(4) 0.0292(17) Uani 1 1 d . . . . .
C3 C 0.5315(6) 0.7180(14) 0.7748(5) 0.0272(18) Uani 1 1 d . . . . .
H3 H 0.597286 0.764222 0.756663 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4199(6) 0.5458(13) 0.8470(5) 0.0196(15) Uani 1 1 d . . . . .
H5 H 0.389661 0.453145 0.886961 0.023 Uiso 1 1 calc R U . . .
N2 N 0.4327(5) 0.7934(10) 0.7376(4) 0.0256(15) Uani 1 1 d . . . . .
C18 C 0.2520(6) 0.4667(14) 0.6218(5) 0.0209(16) Uani 1 1 d . . . . .
C15 C -0.1135(8) 0.7409(17) 0.8393(6) 0.040(2) Uani 1 1 d . . . . .
H15 H -0.162548 0.861355 0.843525 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3192(8) 0.2789(14) 0.6132(6) 0.0300(19) Uani 1 1 d . . . . .
H23 H 0.329735 0.167752 0.658288 0.036 Uiso 1 1 calc R U . . .
N14 N -0.0873(6) 0.5974(13) 0.9081(5) 0.0355(18) Uani 1 1 d . . . . .
C13 C -0.0150(7) 0.4324(14) 0.8971(5) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.003004 0.328264 0.944178 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0157(8) 0.3174(19) 0.6190(6) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.048659 0.305697 0.565750 0.073 Uiso 1 1 calc R U . . .
H10B H -0.063245 0.340359 0.602177 0.073 Uiso 1 1 calc R U . . .
H10C H 0.029520 0.178233 0.653441 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0698(7) 0.7153(15) 0.7622(5) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.0083(6) 0.5491(14) 0.7562(5) 0.0254(17) Uani 1 1 d . . . . .
C21 C 0.3551(7) 0.414(2) 0.4742(6) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.3713(8) 0.2528(17) 0.5386(6) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.416442 0.126079 0.533524 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2428(6) 0.7039(13) 0.7604(5) 0.0212(16) Uani 1 1 d . . . . .
H6A H 0.225012 0.843748 0.725802 0.025 Uiso 1 1 calc R U . . .
H6B H 0.209885 0.714277 0.814396 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0670(6) 0.5206(15) 0.6757(5) 0.0245(17) Uani 1 1 d . . . . .
H9 H 0.052993 0.659619 0.638692 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2430(7) 0.6319(15) 0.5541(5) 0.0266(17) Uani 1 1 d . . . . .
C20 C 0.2924(7) 0.6110(17) 0.4786(5) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.284084 0.722155 0.433542 0.041 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 Cl3 2.2711(18) . ?
Au1 Cl1 2.2777(18) . ?
Au1 Cl2 2.257(2) . ?
Au1 N4 2.003(6) . ?
N4 C3 1.362(9) . ?
N4 C5 1.334(9) . ?
O8 H8 0.8200 . ?
O8 C7 1.428(9) . ?
F25 C21 1.368(8) . ?
F24 C19 1.366(9) . ?
F17 C16 1.343(10) . ?
N1 C5 1.320(9) . ?
N1 N2 1.368(8) . ?
N1 C6 1.452(9) . ?
C7 C18 1.535(10) . ?
C7 C6 1.541(11) . ?
C7 C9 1.543(10) . ?
N12 C13 1.339(9) . ?
N12 C11 1.348(11) . ?
C3 H3 0.9300 . ?
C3 N2 1.311(10) . ?
C5 H5 0.9300 . ?
C18 C23 1.384(11) . ?
C18 C19 1.392(11) . ?
C15 H15 0.9300 . ?
C15 N14 1.326(11) . ?
C15 C16 1.367(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(12) . ?
N14 C13 1.332(11) . ?
C13 H13 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.527(11) . ?
C16 C11 1.370(12) . ?
C11 C9 1.520(10) . ?
C21 C22 1.338(14) . ?
C21 C20 1.384(14) . ?
C22 H22 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9 0.9800 . ?
C19 C20 1.382(11) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Au1 Cl1 176.73(9) . . ?
Cl2 Au1 Cl3 91.15(7) . . ?
Cl2 Au1 Cl1 91.14(8) . . ?
N4 Au1 Cl3 89.13(17) . . ?
N4 Au1 Cl1 88.77(17) . . ?
N4 Au1 Cl2 175.24(19) . . ?
C3 N4 Au1 130.9(5) . . ?
C5 N4 Au1 124.2(5) . . ?
C5 N4 C3 104.5(6) . . ?
C7 O8 H8 109.5 . . ?
C5 N1 N2 111.0(6) . . ?
C5 N1 C6 128.1(6) . . ?
N2 N1 C6 120.7(6) . . ?
O8 C7 C18 105.8(6) . . ?
O8 C7 C6 108.4(5) . . ?
O8 C7 C9 110.8(6) . . ?
C18 C7 C6 110.1(6) . . ?
C18 C7 C9 111.4(6) . . ?
C6 C7 C9 110.2(6) . . ?
C13 N12 C11 117.2(8) . . ?
N4 C3 H3 123.4 . . ?
N2 C3 N4 113.2(6) . . ?
N2 C3 H3 123.4 . . ?
N4 C5 H5 125.8 . . ?
N1 C5 N4 108.4(6) . . ?
N1 C5 H5 125.8 . . ?
C3 N2 N1 102.8(6) . . ?
C23 C18 C7 121.3(7) . . ?
C23 C18 C19 116.6(7) . . ?
C19 C18 C7 122.0(7) . . ?
N14 C15 H15 119.3 . . ?
N14 C15 C16 121.4(9) . . ?
C16 C15 H15 119.3 . . ?
C18 C23 H23 119.3 . . ?
C18 C23 C22 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
C15 N14 C13 115.4(7) . . ?
N12 C13 H13 116.5 . . ?
N14 C13 N12 126.9(8) . . ?
N14 C13 H13 116.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
F17 C16 C15 119.2(8) . . ?
F17 C16 C11 120.1(7) . . ?
C15 C16 C11 120.6(8) . . ?
N12 C11 C16 118.4(7) . . ?
N12 C11 C9 117.8(7) . . ?
C16 C11 C9 123.8(7) . . ?
F25 C21 C20 115.3(9) . . ?
C22 C21 F25 120.7(10) . . ?
C22 C21 C20 124.0(7) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(9) . . ?
C21 C22 H22 120.7 . . ?
N1 C6 C7 109.8(6) . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C9 H9 107.8 . . ?
C10 C9 C7 111.9(7) . . ?
C10 C9 H9 107.8 . . ?
C11 C9 C7 112.3(6) . . ?
C11 C9 C10 109.1(7) . . ?
C11 C9 H9 107.8 . . ?
F24 C19 C18 119.3(6) . . ?
F24 C19 C20 117.1(7) . . ?
C20 C19 C18 123.6(8) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 C21 115.7(8) . . ?
C19 C20 H20 122.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N4 C3 N2 173.1(5) . . . . ?
Au1 N4 C5 N1 -173.7(5) . . . . ?
N4 C3 N2 N1 -0.1(8) . . . . ?
O8 C7 C18 C23 -3.4(10) . . . . ?
O8 C7 C18 C19 179.1(7) . . . . ?
O8 C7 C6 N1 59.9(7) . . . . ?
O8 C7 C9 C10 -60.5(8) . . . . ?
O8 C7 C9 C11 62.6(8) . . . . ?
F25 C21 C22 C23 -179.6(8) . . . . ?
F25 C21 C20 C19 -179.8(8) . . . . ?
F24 C19 C20 C21 179.6(8) . . . . ?
F17 C16 C11 N12 -178.2(8) . . . . ?
F17 C16 C11 C9 1.3(13) . . . . ?
C7 C18 C23 C22 179.8(8) . . . . ?
C7 C18 C19 F24 0.0(11) . . . . ?
C7 C18 C19 C20 -179.1(8) . . . . ?
N12 C11 C9 C7 -48.3(10) . . . . ?
N12 C11 C9 C10 76.4(9) . . . . ?
C3 N4 C5 N1 -0.1(8) . . . . ?
C5 N4 C3 N2 0.1(9) . . . . ?
C5 N1 N2 C3 0.1(8) . . . . ?
C5 N1 C6 C7 -75.6(9) . . . . ?
N2 N1 C5 N4 0.0(8) . . . . ?
N2 N1 C6 C7 99.3(7) . . . . ?
C18 C7 C6 N1 -55.4(8) . . . . ?
C18 C7 C9 C10 57.0(9) . . . . ?
C18 C7 C9 C11 -179.9(7) . . . . ?
C18 C23 C22 C21 -0.2(15) . . . . ?
C18 C19 C20 C21 -1.3(13) . . . . ?
C15 N14 C13 N12 1.4(13) . . . . ?
C15 C16 C11 N12 5.1(13) . . . . ?
C15 C16 C11 C9 -175.4(8) . . . . ?
C23 C18 C19 F24 -177.6(7) . . . . ?
C23 C18 C19 C20 3.3(12) . . . . ?
N14 C15 C16 F17 178.8(8) . . . . ?
N14 C15 C16 C11 -4.4(14) . . . . ?
C13 N12 C11 C16 -2.6(12) . . . . ?
C13 N12 C11 C9 177.8(7) . . . . ?
C16 C15 N14 C13 1.2(13) . . . . ?
C16 C11 C9 C7 132.2(8) . . . . ?
C16 C11 C9 C10 -103.2(10) . . . . ?
C11 N12 C13 N14 -0.6(13) . . . . ?
C22 C21 C20 C19 -1.7(14) . . . . ?
C6 N1 C5 N4 175.4(6) . . . . ?
C6 N1 N2 C3 -175.7(6) . . . . ?
C6 C7 C18 C23 113.5(8) . . . . ?
C6 C7 C18 C19 -64.0(9) . . . . ?
C6 C7 C9 C10 179.5(6) . . . . ?
C6 C7 C9 C11 -57.4(9) . . . . ?
C9 C7 C18 C23 -123.9(8) . . . . ?
C9 C7 C18 C19 58.6(10) . . . . ?
C9 C7 C6 N1 -178.7(6) . . . . ?
C19 C18 C23 C22 -2.5(12) . . . . ?
C20 C21 C22 C23 2.4(16) . . . . ?

_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 1.708
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_mob820
_database_code_depnum_ccdc_archive 'CCDC 2099558'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Au Cl6 N2 O'
_chemical_formula_sum            'C18 H15 Au Cl6 N2 O'
_chemical_formula_weight         684.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H15 Cl6 N2 O1 Au1'
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                   7.5671(3)
_cell_length_b                   9.5470(5)
_cell_length_c                   15.8505(7)
_cell_angle_alpha                89.941(4)
_cell_angle_beta                 80.989(4)
_cell_angle_gamma                76.380(4)
_cell_volume                     1098.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.4900
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    7.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  28.00   1.00    9.53    --  -14.36 -99.00-150.00   48
  2  ω    -15.00  88.00   1.00    9.53    --   14.52  57.00  90.00  103
  3  ω    -12.00  91.00   1.00    9.53    --   14.52  37.00-120.00  103
  4  ω    -59.00  44.00   1.00    9.53    --   14.52 -57.00 -60.00  103
  5  ω    -59.00 -17.00   1.00    9.53    --   14.52 -57.00 120.00   42
;
_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      -0.0312744000
_diffrn_orient_matrix_UB_12      -0.0250911000
_diffrn_orient_matrix_UB_13      0.0404392000
_diffrn_orient_matrix_UB_21      0.0484513000
_diffrn_orient_matrix_UB_22      -0.0713756000
_diffrn_orient_matrix_UB_23      -0.0135983000
_diffrn_orient_matrix_UB_31      0.0788905000
_diffrn_orient_matrix_UB_32      0.0113126000
_diffrn_orient_matrix_UB_33      0.0153458000
_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                4369
_reflns_number_total             5033
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.662
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.038
_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)+(0.0348P)²+0.5599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C9(H9), C2(H2), C12(H12), C5(H5), C19(H19), C23(H23),
 C20(H20), C22(H22)
;
_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 0.51005(2) 1.14344(2) 0.90082(2) 0.02881(8) Uani 1 1 d . . . . .
Cl3 Cl 0.75834(17) 1.00538(16) 0.81432(9) 0.0376(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67694(19) 1.30825(16) 0.91281(9) 0.0382(3) Uani 1 1 d . . . . .
Cl1 Cl 0.26336(19) 1.28965(16) 0.98431(9) 0.0372(3) Uani 1 1 d . . . . .
Cl14 Cl 0.2240(2) 0.01056(17) 0.68380(12) 0.0520(4) Uani 1 1 d . . . . .
Cl15 Cl -0.0659(2) 0.55008(18) 0.81157(13) 0.0592(5) Uani 1 1 d . . . . .
Cl24 Cl 1.1774(3) 0.7983(2) 0.46641(12) 0.0698(6) Uani 1 1 d . . . . .
N3 N 0.3647(6) 0.9908(5) 0.8927(3) 0.0282(10) Uani 1 1 d . . . . .
O16 O 0.4837(5) 0.6276(4) 0.7198(2) 0.0351(9) Uani 1 1 d . . . . .
N1 N 0.3068(6) 0.7803(5) 0.8796(3) 0.0291(10) Uani 1 1 d . . . . .
C4 C 0.1780(7) 1.0084(6) 0.9103(4) 0.0356(13) Uani 1 1 d . . . . .
H4 H 0.089555 1.096601 0.926232 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4263(8) 0.2056(6) 0.6941(4) 0.0366(13) Uani 1 1 d . . . . .
H10 H 0.529858 0.132101 0.669744 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4451(7) 0.3422(6) 0.7133(3) 0.0328(12) Uani 1 1 d . . . . .
H9 H 0.564252 0.361065 0.702246 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2527(8) 0.1789(6) 0.7114(4) 0.0343(13) Uani 1 1 d . . . . .
C2 C 0.4397(7) 0.8509(6) 0.8746(3) 0.0307(12) Uani 1 1 d . . . . .
H2 H 0.567858 0.808533 0.860316 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1022(8) 0.2828(6) 0.7486(4) 0.0386(14) Uani 1 1 d . . . . .
H12 H -0.015424 0.261807 0.762004 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1419(7) 0.8776(6) 0.9008(4) 0.0356(13) Uani 1 1 d . . . . .
H5 H 0.023495 0.857313 0.907678 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2974(7) 0.4521(6) 0.7479(4) 0.0333(12) Uani 1 1 d . . . . .
C13 C 0.1252(7) 0.4185(6) 0.7661(4) 0.0360(13) Uani 1 1 d . . . . .
C7 C 0.3203(7) 0.6025(6) 0.7664(4) 0.0338(13) Uani 1 1 d . . . . .
H7 H 0.212579 0.675443 0.751248 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3324(8) 0.6256(6) 0.8601(3) 0.0336(12) Uani 1 1 d . . . . .
H6A H 0.236194 0.588451 0.896619 0.040 Uiso 1 1 calc R U . . .
H6B H 0.454155 0.571951 0.872137 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6519(8) 0.6874(7) 0.5889(4) 0.0380(14) Uani 1 1 d . . . . .
C19 C 0.7263(9) 0.7827(7) 0.6297(4) 0.0479(16) Uani 1 1 d . . . . .
H19 H 0.666049 0.824951 0.683965 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4767(9) 0.6497(7) 0.6303(3) 0.0420(15) Uani 1 1 d . . . . .
H17A H 0.369354 0.728724 0.623448 0.050 Uiso 1 1 calc R U . . .
H17B H 0.463167 0.560810 0.602463 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9717(9) 0.7565(7) 0.5137(4) 0.0465(16) Uani 1 1 d . . . . .
C23 C 0.7396(10) 0.6296(8) 0.5102(4) 0.0551(19) Uani 1 1 d . . . . .
H23 H 0.689076 0.565057 0.481272 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8872(10) 0.8167(8) 0.5920(4) 0.0530(17) Uani 1 1 d . . . . .
H20 H 0.938604 0.881433 0.620296 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9014(11) 0.6640(9) 0.4719(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.961742 0.623231 0.417239 0.076 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 Cl3 2.2754(14) . ?
Au1 Cl2 2.2623(13) . ?
Au1 Cl1 2.2776(14) . ?
Au1 N3 2.037(4) . ?
Cl14 C11 1.737(6) . ?
Cl15 C13 1.735(6) . ?
Cl24 C21 1.753(6) . ?
N3 C4 1.366(6) . ?
N3 C2 1.334(7) . ?
O16 C7 1.409(6) . ?
O16 C17 1.442(6) . ?
N1 C2 1.329(6) . ?
N1 C5 1.363(7) . ?
N1 C6 1.471(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(8) . ?
C10 C11 1.382(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(8) . ?
C11 C12 1.374(8) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.381(8) . ?
C5 H5 0.9500 . ?
C8 C13 1.401(7) . ?
C8 C7 1.520(7) . ?
C7 H7 1.0000 . ?
C7 C6 1.522(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C18 C19 1.385(8) . ?
C18 C17 1.507(8) . ?
C18 C23 1.368(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C20 1.364(9) . ?
C21 C22 1.355(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(9) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Au1 Cl1 177.65(5) . . ?
Cl2 Au1 Cl3 88.61(5) . . ?
Cl2 Au1 Cl1 89.75(5) . . ?
N3 Au1 Cl3 90.90(13) . . ?
N3 Au1 Cl2 178.08(12) . . ?
N3 Au1 Cl1 90.79(13) . . ?
C4 N3 Au1 127.5(4) . . ?
C2 N3 Au1 124.7(3) . . ?
C2 N3 C4 107.6(4) . . ?
C7 O16 C17 113.9(4) . . ?
C2 N1 C5 108.2(5) . . ?
C2 N1 C6 125.9(5) . . ?
C5 N1 C6 125.7(4) . . ?
N3 C4 H4 126.2 . . ?
C5 C4 N3 107.6(5) . . ?
C5 C4 H4 126.2 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C11 C10 C9 118.2(6) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9 118.7 . . ?
C10 C11 Cl14 119.0(5) . . ?
C12 C11 Cl14 119.3(4) . . ?
C12 C11 C10 121.6(5) . . ?
N3 C2 H2 125.4 . . ?
N1 C2 N3 109.3(5) . . ?
N1 C2 H2 125.4 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(5) . . ?
C13 C12 H12 120.6 . . ?
N1 C5 H5 126.4 . . ?
C4 C5 N1 107.3(4) . . ?
C4 C5 H5 126.4 . . ?
C9 C8 C13 117.0(5) . . ?
C9 C8 C7 121.7(5) . . ?
C13 C8 C7 121.3(5) . . ?
C12 C13 Cl15 118.5(4) . . ?
C12 C13 C8 121.9(6) . . ?
C8 C13 Cl15 119.6(4) . . ?
O16 C7 C8 112.1(5) . . ?
O16 C7 H7 109.1 . . ?
O16 C7 C6 105.8(4) . . ?
C8 C7 H7 109.1 . . ?
C8 C7 C6 111.7(4) . . ?
C6 C7 H7 109.1 . . ?
N1 C6 C7 109.6(4) . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C19 C18 C17 120.5(6) . . ?
C23 C18 C19 118.7(6) . . ?
C23 C18 C17 120.8(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
O16 C17 C18 109.0(4) . . ?
O16 C17 H17A 109.9 . . ?
O16 C17 H17B 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C20 C21 Cl24 119.2(5) . . ?
C22 C21 Cl24 119.1(5) . . ?
C22 C21 C20 121.6(6) . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N3 C4 C5 -176.8(4) . . . . ?
Au1 N3 C2 N1 176.1(3) . . . . ?
Cl14 C11 C12 C13 -176.6(5) . . . . ?
Cl24 C21 C20 C19 -179.3(5) . . . . ?
Cl24 C21 C22 C23 179.1(6) . . . . ?
N3 C4 C5 N1 1.5(7) . . . . ?
O16 C7 C6 N1 72.1(5) . . . . ?
C4 N3 C2 N1 0.4(6) . . . . ?
C10 C9 C8 C13 2.3(8) . . . . ?
C10 C9 C8 C7 -178.4(5) . . . . ?
C10 C11 C12 C13 2.3(9) . . . . ?
C9 C10 C11 Cl14 177.3(4) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C9 C8 C13 Cl15 178.8(4) . . . . ?
C9 C8 C13 C12 -1.6(9) . . . . ?
C9 C8 C7 O16 19.9(7) . . . . ?
C9 C8 C7 C6 -98.6(6) . . . . ?
C11 C10 C9 C8 -0.8(9) . . . . ?
C11 C12 C13 Cl15 179.0(4) . . . . ?
C11 C12 C13 C8 -0.7(9) . . . . ?
C2 N3 C4 C5 -1.1(7) . . . . ?
C2 N1 C5 C4 -1.3(6) . . . . ?
C2 N1 C6 C7 -90.9(6) . . . . ?
C5 N1 C2 N3 0.6(6) . . . . ?
C5 N1 C6 C7 84.7(6) . . . . ?
C8 C7 C6 N1 -165.7(4) . . . . ?
C13 C8 C7 O16 -160.8(5) . . . . ?
C13 C8 C7 C6 80.6(7) . . . . ?
C7 O16 C17 C18 175.4(5) . . . . ?
C7 C8 C13 Cl15 -0.5(8) . . . . ?
C7 C8 C13 C12 179.1(5) . . . . ?
C6 N1 C2 N3 176.8(5) . . . . ?
C6 N1 C5 C4 -177.5(5) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C18 C23 C22 C21 -0.2(11) . . . . ?
C19 C18 C17 O16 -42.5(8) . . . . ?
C19 C18 C23 C22 0.8(11) . . . . ?
C17 O16 C7 C8 74.1(6) . . . . ?
C17 O16 C7 C6 -164.0(5) . . . . ?
C17 C18 C19 C20 179.7(6) . . . . ?
C17 C18 C23 C22 -179.9(7) . . . . ?
C23 C18 C19 C20 -1.0(10) . . . . ?
C23 C18 C17 O16 138.2(6) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
C22 C21 C20 C19 0.0(11) . . . . ?

_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 2.287
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_mob771
_database_code_depnum_ccdc_archive 'CCDC 2099557'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 Au Cl4 N2'
_chemical_formula_sum            'C22 H17 Au Cl4 N2'
_chemical_formula_weight         648.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H17 N3 Cl4 Au1'
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'

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

_cell_length_a                   9.4310(4)
_cell_length_b                   18.1660(7)
_cell_length_c                   12.7936(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.300(4)
_cell_angle_gamma                90
_cell_volume                     2156.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7505
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2460
_cell_measurement_theta_min      3.1150
_shelx_estimated_absorpt_T_max   0.158
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2466
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  44.00   1.00   11.11    --   14.52 -57.00  60.00  103
  2  ω    -15.00  88.00   1.00   11.11    --   14.52  57.00-150.00  103
  3  ω    -64.00   7.00   1.00   11.11    --   14.52 -77.00-180.00   71
;
_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      0.0227236000
_diffrn_orient_matrix_UB_12      -0.0363732000
_diffrn_orient_matrix_UB_13      0.0146183000
_diffrn_orient_matrix_UB_21      -0.0088177000
_diffrn_orient_matrix_UB_22      0.0071522000
_diffrn_orient_matrix_UB_23      0.0529914000
_diffrn_orient_matrix_UB_31      -0.0724346000
_diffrn_orient_matrix_UB_32      -0.0122464000
_diffrn_orient_matrix_UB_33      -0.0124082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                3591
_reflns_number_total             4091
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.059
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.055
_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)+(0.0257P)²+2.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C18(H18), C14(H14), C15(H15), C9(H9), C12(H12),
 C17(H17), C23(H23), C10(H10), C16(H16), C20(H20), C24(H24), C11(H11), C22(H22),
  C21(H21)
;
_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 0.83240(2) 0.50220(2) 0.58027(2) 0.01907(6) Uani 1 1 d . . . . .
Cl2 Cl 0.97355(10) 0.47334(5) 0.73618(7) 0.0285(2) Uani 1 1 d . . . . .
Cl1 Cl 0.76091(11) 0.60856(5) 0.64984(8) 0.0316(2) Uani 1 1 d . . . . .
Cl8 Cl 0.43933(10) 0.67968(5) 0.40131(8) 0.0316(2) Uani 1 1 d . . . . .
N3 N 0.7089(3) 0.52900(16) 0.4398(2) 0.0196(6) Uani 1 1 d . . . . .
N1 N 0.6298(3) 0.59107(14) 0.2965(2) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.7279(4) 0.58888(18) 0.3854(3) 0.0200(7) Uani 1 1 d . . . . .
H2 H 0.798988 0.624110 0.405961 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3635(4) 0.67580(19) 0.2666(3) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.4460(4) 0.66324(18) 0.1873(3) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.5942(4) 0.49086(19) 0.3845(3) 0.0238(8) Uani 1 1 d . . . . .
H4 H 0.557957 0.446314 0.404047 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6904(4) 0.72080(18) 0.2515(3) 0.0182(7) Uani 1 1 d . . . . .
C5 C 0.5441(4) 0.53029(19) 0.2965(3) 0.0223(8) Uani 1 1 d . . . . .
H5 H 0.465043 0.518302 0.244735 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8399(4) 0.71957(19) 0.2773(3) 0.0224(8) Uani 1 1 d . . . . .
H18 H 0.888895 0.675236 0.275948 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6199(4) 0.78812(18) 0.2502(3) 0.0222(8) Uani 1 1 d . . . . .
H14 H 0.520032 0.790054 0.231833 0.027 Uiso 1 1 calc R . . . .
C6 C 0.6084(4) 0.64951(18) 0.2123(3) 0.0171(7) Uani 1 1 d . . . . .
C15 C 0.6972(4) 0.85210(19) 0.2759(3) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.649121 0.896896 0.274408 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2167(4) 0.6876(2) 0.2423(3) 0.0286(9) Uani 1 1 d . . . . .
H9 H 0.164124 0.693803 0.296648 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3725(4) 0.6661(2) 0.0828(3) 0.0252(8) Uani 1 1 d . . . . .
H12 H 0.423318 0.657984 0.027940 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6709(4) 0.62126(18) 0.1156(3) 0.0183(7) Uani 1 1 d . . . . .
C17 C 0.9163(4) 0.7834(2) 0.3048(3) 0.0275(9) Uani 1 1 d . . . . .
H17 H 1.016097 0.781876 0.324041 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7580(4) 0.6465(2) -0.0464(3) 0.0323(9) Uani 1 1 d . . . . .
H23 H 0.776509 0.680290 -0.096889 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1473(4) 0.6904(2) 0.1374(3) 0.0313(9) Uani 1 1 d . . . . .
H10 H 0.048526 0.698752 0.121010 0.038 Uiso 1 1 calc R . . . .
C16 C 0.8443(5) 0.8500(2) 0.3038(3) 0.0309(9) Uani 1 1 d . . . . .
H16 H 0.895755 0.893159 0.321951 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7032(4) 0.5479(2) 0.1027(3) 0.0316(9) Uani 1 1 d . . . . .
H20 H 0.685310 0.513630 0.152853 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7002(4) 0.6707(2) 0.0393(3) 0.0265(8) Uani 1 1 d . . . . .
H24 H 0.680756 0.720529 0.046051 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2254(4) 0.6808(2) 0.0579(3) 0.0313(9) Uani 1 1 d . . . . .
H11 H 0.180211 0.683985 -0.012747 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7886(5) 0.5735(2) -0.0582(3) 0.0368(10) Uani 1 1 d . . . . .
H22 H 0.827234 0.557469 -0.116251 0.044 Uiso 1 1 calc R . . . .
C21 C 0.7612(6) 0.5247(2) 0.0171(4) 0.0428(11) Uani 1 1 d . . . . .
H21 H 0.782073 0.475102 0.010310 0.051 Uiso 1 1 calc R . . . .
Cl3 Cl 0.89779(10) 0.39599(5) 0.50620(7) 0.0271(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl2 2.2530(9) . ?
Au1 Cl1 2.2790(9) . ?
Au1 N3 2.019(3) . ?
Au1 Cl3 2.2825(9) . ?
Cl8 C8 1.745(4) . ?
N3 C2 1.321(4) . ?
N3 C4 1.369(5) . ?
N1 C2 1.332(4) . ?
N1 C5 1.369(4) . ?
N1 C6 1.500(4) . ?
C8 C7 1.403(5) . ?
C8 C9 1.380(5) . ?
C7 C6 1.527(5) . ?
C7 C12 1.392(5) . ?
C4 C5 1.347(5) . ?
C13 C18 1.390(5) . ?
C13 C14 1.391(5) . ?
C13 C6 1.545(5) . ?
C18 C17 1.377(5) . ?
C14 C15 1.380(5) . ?
C6 C19 1.549(5) . ?
C15 C16 1.370(6) . ?
C9 C10 1.385(6) . ?
C12 C11 1.392(5) . ?
C19 C20 1.384(5) . ?
C19 C24 1.391(5) . ?
C17 C16 1.386(5) . ?
C23 C24 1.380(5) . ?
C23 C22 1.372(6) . ?
C10 C11 1.369(6) . ?
C20 C21 1.375(6) . ?
C22 C21 1.367(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Au1 Cl1 91.19(4) . . ?
Cl2 Au1 Cl3 90.58(3) . . ?
Cl1 Au1 Cl3 178.15(3) . . ?
N3 Au1 Cl2 178.99(9) . . ?
N3 Au1 Cl1 88.82(9) . . ?
N3 Au1 Cl3 89.42(9) . . ?
C2 N3 Au1 123.8(3) . . ?
C2 N3 C4 108.3(3) . . ?
C4 N3 Au1 127.9(2) . . ?
C2 N1 C5 107.2(3) . . ?
C2 N1 C6 128.2(3) . . ?
C5 N1 C6 124.5(3) . . ?
N3 C2 N1 109.6(3) . . ?
C7 C8 Cl8 122.5(3) . . ?
C9 C8 Cl8 115.7(3) . . ?
C9 C8 C7 121.8(3) . . ?
C8 C7 C6 122.7(3) . . ?
C12 C7 C8 116.3(3) . . ?
C12 C7 C6 121.0(3) . . ?
C5 C4 N3 106.8(3) . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C6 119.4(3) . . ?
C14 C13 C6 121.5(3) . . ?
C4 C5 N1 108.0(3) . . ?
C17 C18 C13 120.6(3) . . ?
C15 C14 C13 120.5(3) . . ?
N1 C6 C7 105.5(3) . . ?
N1 C6 C13 111.4(3) . . ?
N1 C6 C19 108.5(3) . . ?
C7 C6 C13 110.8(3) . . ?
C7 C6 C19 113.5(3) . . ?
C13 C6 C19 107.3(3) . . ?
C16 C15 C14 120.4(3) . . ?
C8 C9 C10 120.3(4) . . ?
C11 C12 C7 122.1(4) . . ?
C20 C19 C6 122.5(3) . . ?
C20 C19 C24 117.6(3) . . ?
C24 C19 C6 119.9(3) . . ?
C18 C17 C16 120.0(4) . . ?
C22 C23 C24 121.1(4) . . ?
C11 C10 C9 119.4(4) . . ?
C15 C16 C17 119.9(4) . . ?
C21 C20 C19 121.1(4) . . ?
C23 C24 C19 120.5(3) . . ?
C10 C11 C12 120.1(4) . . ?
C21 C22 C23 118.6(4) . . ?
C22 C21 C20 121.1(4) . . ?

_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 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.714
