# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mad3
_database_code_depnum_ccdc_archive 'CCDC 2449313'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H26 Cl6 F N O3'
_chemical_formula_weight         716.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.3655(7)
_cell_length_b                   9.5263(3)
_cell_length_c                   30.8642(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.2397(19)
_cell_angle_gamma                90
_cell_volume                     6524.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3563
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.04

_exptl_crystal_description       plank
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32400
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         22.734
_diffrn_reflns_theta_full        22.734
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4405
_reflns_number_gt                2853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+49.4481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4405
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.2067
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4069(3) 0.4881(6) 0.60637(19) 0.0269(14) Uani 1 1 d . . . . .
C2 C 0.3933(3) 0.5102(6) 0.55911(19) 0.0258(14) Uani 1 1 d . . . . .
C3 C 0.3635(3) 0.6409(6) 0.54816(19) 0.0252(14) Uani 1 1 d . . . . .
C4 C 0.3452(3) 0.7050(6) 0.5058(2) 0.0286(14) Uani 1 1 d . . . . .
H4 H 0.351436 0.650584 0.481864 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3193(3) 0.8363(6) 0.4924(2) 0.0286(14) Uani 1 1 d . . . . .
H5 H 0.312778 0.860846 0.461412 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3017(3) 0.9358(6) 0.5187(2) 0.0277(14) Uani 1 1 d . . . . .
C7 C 0.3059(3) 0.9283(6) 0.5652(2) 0.0310(15) Uani 1 1 d . . . . .
H7 H 0.289221 1.005683 0.576522 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3309(3) 0.8247(6) 0.5968(2) 0.0268(14) Uani 1 1 d . . . . .
H8 H 0.329020 0.842048 0.626604 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3583(3) 0.6990(6) 0.59168(19) 0.0252(14) Uani 1 1 d . . . . .
C10 C 0.3855(3) 0.6015(6) 0.6262(2) 0.0261(14) Uani 1 1 d . . . . .
C11 C 0.4378(3) 0.3631(6) 0.6318(2) 0.0266(14) Uani 1 1 d . . . . .
C12 C 0.4183(3) 0.2284(6) 0.6174(2) 0.0316(15) Uani 1 1 d . . . . .
H12 H 0.385736 0.215774 0.590035 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4457(3) 0.1124(6) 0.6422(2) 0.0374(16) Uani 1 1 d . . . . .
H13 H 0.431744 0.020104 0.632925 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4936(3) 0.1349(7) 0.6808(2) 0.0409(17) Uani 1 1 d . . . . .
C15 C 0.5146(3) 0.2640(7) 0.6966(2) 0.0480(19) Uani 1 1 d . . . . .
H15 H 0.547682 0.275504 0.723687 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4856(3) 0.3782(7) 0.6715(2) 0.0376(17) Uani 1 1 d . . . . .
H16 H 0.499081 0.470009 0.681771 0.045 Uiso 1 1 calc R U . . .
F18 F 0.5207(2) 0.0186(4) 0.70504(15) 0.0727(15) Uani 1 1 d . . . . .
C21 C 0.4118(3) 0.4174(6) 0.52728(19) 0.0251(14) Uani 1 1 d . . . . .
C22 C 0.3704(3) 0.3639(7) 0.4878(2) 0.0314(15) Uani 1 1 d . . . . .
H22 H 0.329435 0.392206 0.479723 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3882(3) 0.2701(7) 0.4603(2) 0.0344(16) Uani 1 1 d . . . . .
H23 H 0.359198 0.233920 0.433694 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4479(3) 0.2285(6) 0.4711(2) 0.0320(15) Uani 1 1 d . . . . .
C25 C 0.4899(3) 0.2836(6) 0.5093(2) 0.0328(15) Uani 1 1 d . . . . .
H25 H 0.531055 0.257616 0.516693 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4719(3) 0.3766(6) 0.5369(2) 0.0354(16) Uani 1 1 d . . . . .
H26 H 0.501205 0.413925 0.563054 0.042 Uiso 1 1 calc R U . . .
O28 O 0.4602(2) 0.1304(5) 0.44293(15) 0.0432(12) Uani 1 1 d . . . . .
C28 C 0.5213(3) 0.0902(8) 0.4511(3) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.523035 0.009507 0.431888 0.087 Uiso 1 1 calc R U . . .
H28B H 0.539157 0.064532 0.483308 0.087 Uiso 1 1 calc R U . . .
H28C H 0.543746 0.168780 0.443870 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3873(3) 0.6098(6) 0.67458(19) 0.0265(14) Uani 1 1 d . . . . .
C32 C 0.4129(3) 0.7226(6) 0.7023(2) 0.0319(15) Uani 1 1 d . . . . .
H32 H 0.428493 0.799075 0.689773 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4161(3) 0.7262(7) 0.7481(2) 0.0365(16) Uani 1 1 d . . . . .
H33 H 0.434320 0.803782 0.766685 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3928(3) 0.6167(7) 0.7664(2) 0.0336(16) Uani 1 1 d . . . . .
C35 C 0.3664(3) 0.5036(7) 0.7391(2) 0.0367(16) Uani 1 1 d . . . . .
H35 H 0.350115 0.428136 0.751612 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3638(3) 0.5006(6) 0.6938(2) 0.0317(15) Uani 1 1 d . . . . .
H36 H 0.345736 0.422616 0.675429 0.038 Uiso 1 1 calc R U . . .
O38 O 0.3935(2) 0.6071(5) 0.81088(14) 0.0466(13) Uani 1 1 d . . . . .
C38 C 0.4240(4) 0.7153(9) 0.8418(3) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.421701 0.695004 0.872334 0.100 Uiso 1 1 calc R U . . .
H38B H 0.404729 0.805901 0.831326 0.100 Uiso 1 1 calc R U . . .
H38C H 0.466271 0.718909 0.842806 0.100 Uiso 1 1 calc R U . . .
N6 N 0.2766(2) 1.0640(5) 0.49824(16) 0.0288(12) Uani 1 1 d . . . . .
H6 H 0.280090 1.135091 0.517094 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2484(3) 1.0923(7) 0.4543(2) 0.0328(15) Uani 1 1 d . . . . .
H41 H 0.243627 1.018455 0.432732 0.039 Uiso 1 1 calc R U . . .
O41 O 0.22853(19) 1.2073(4) 0.44044(14) 0.0349(11) Uani 1 1 d . . . . .
C51 C 0.3433(4) -0.2298(12) 0.3561(3) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.352129 -0.243880 0.326709 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl 0.38895(12) -0.0985(3) 0.38785(9) 0.0932(9) Uani 1 1 d . . . . .
Cl2 Cl 0.26788(13) -0.1788(5) 0.34538(11) 0.1282(13) Uani 1 1 d . . . . .
Cl3 Cl 0.35537(15) -0.3887(3) 0.38798(11) 0.1069(10) Uani 1 1 d . . . . .
C52 C 0.2461(4) 1.3640(10) 0.3014(3) 0.072(3) Uani 1 1 d . . . . .
H52 H 0.277757 1.437726 0.305271 0.086 Uiso 1 1 calc R U . . .
Cl4 Cl 0.24247(11) 1.3136(3) 0.35506(7) 0.0752(7) Uani 1 1 d . . . . .
Cl5 Cl 0.17663(16) 1.4301(4) 0.26812(12) 0.1287(13) Uani 1 1 d . . . . .
Cl6 Cl 0.26435(13) 1.2172(3) 0.27403(10) 0.1040(11) 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
C1 C2 1.408(8) . ?
C1 C10 1.408(8) . ?
C1 C11 1.484(8) . ?
C2 C3 1.415(8) . ?
C2 C21 1.484(8) . ?
C3 C4 1.384(8) . ?
C3 C9 1.492(8) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(8) . ?
C6 N6 1.415(7) . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(8) . ?
C10 C31 1.483(8) . ?
C11 C16 1.382(8) . ?
C11 C12 1.388(8) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(10) . ?
C14 F18 1.375(7) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(8) . ?
C21 C26 1.395(9) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 O28 1.366(7) . ?
C24 C25 1.381(9) . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.422(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.387(8) . ?
C31 C36 1.392(8) . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C34 O38 1.370(7) . ?
C34 C35 1.388(9) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O38 C38 1.433(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N6 C41 1.337(8) . ?
N6 H6 0.8800 . ?
C41 O41 1.215(7) . ?
C41 H41 0.9500 . ?
C51 Cl1 1.734(10) . ?
C51 Cl2 1.757(10) . ?
C51 Cl3 1.779(11) . ?
C51 H51 1.0000 . ?
C52 Cl5 1.744(10) . ?
C52 Cl4 1.751(9) . ?
C52 Cl6 1.755(10) . ?
C52 H52 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 109.8(5) . . ?
C2 C1 C11 125.7(5) . . ?
C10 C1 C11 124.4(5) . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 C21 125.3(5) . . ?
C3 C2 C21 126.2(5) . . ?
C4 C3 C2 126.7(5) . . ?
C4 C3 C9 126.8(5) . . ?
C2 C3 C9 106.5(5) . . ?
C3 C4 C5 130.7(6) . . ?
C3 C4 H4 114.7 . . ?
C5 C4 H4 114.7 . . ?
C6 C5 C4 128.3(6) . . ?
C6 C5 H5 115.9 . . ?
C4 C5 H5 115.9 . . ?
C5 C6 C7 128.3(5) . . ?
C5 C6 N6 119.1(5) . . ?
C7 C6 N6 112.6(5) . . ?
C8 C7 C6 129.3(6) . . ?
C8 C7 H7 115.3 . . ?
C6 C7 H7 115.3 . . ?
C7 C8 C9 130.1(6) . . ?
C7 C8 H8 114.9 . . ?
C9 C8 H8 114.9 . . ?
C8 C9 C10 126.7(5) . . ?
C8 C9 C3 126.2(5) . . ?
C10 C9 C3 107.0(5) . . ?
C9 C10 C1 108.4(5) . . ?
C9 C10 C31 126.3(5) . . ?
C1 C10 C31 125.2(5) . . ?
C16 C11 C12 118.3(5) . . ?
C16 C11 C1 120.6(5) . . ?
C12 C11 C1 121.0(5) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 117.8(6) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C15 C14 C13 124.0(6) . . ?
C15 C14 F18 118.7(6) . . ?
C13 C14 F18 117.3(6) . . ?
C14 C15 C16 116.9(6) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C11 C16 C15 122.2(6) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C22 C21 C26 117.4(5) . . ?
C22 C21 C2 122.0(5) . . ?
C26 C21 C2 120.6(5) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O28 C24 C25 124.7(6) . . ?
O28 C24 C23 116.0(5) . . ?
C25 C24 C23 119.2(6) . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.8(6) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C24 O28 C28 118.0(5) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 117.8(5) . . ?
C32 C31 C10 122.2(5) . . ?
C36 C31 C10 119.9(5) . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O38 C34 C33 125.4(6) . . ?
O38 C34 C35 114.8(6) . . ?
C33 C34 C35 119.8(6) . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C34 O38 C38 117.7(6) . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 N6 C6 129.0(5) . . ?
C41 N6 H6 115.5 . . ?
C6 N6 H6 115.5 . . ?
O41 C41 N6 123.4(6) . . ?
O41 C41 H41 118.3 . . ?
N6 C41 H41 118.3 . . ?
Cl1 C51 Cl2 108.1(6) . . ?
Cl1 C51 Cl3 109.8(5) . . ?
Cl2 C51 Cl3 108.3(5) . . ?
Cl1 C51 H51 110.2 . . ?
Cl2 C51 H51 110.2 . . ?
Cl3 C51 H51 110.2 . . ?
Cl5 C52 Cl4 110.2(5) . . ?
Cl5 C52 Cl6 109.0(5) . . ?
Cl4 C52 Cl6 109.1(5) . . ?
Cl5 C52 H52 109.5 . . ?
Cl4 C52 H52 109.5 . . ?
Cl6 C52 H52 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
C10 C1 C2 C3 1.0(7) . . . . ?
C11 C1 C2 C3 179.6(6) . . . . ?
C10 C1 C2 C21 176.2(5) . . . . ?
C11 C1 C2 C21 -5.3(9) . . . . ?
C1 C2 C3 C4 176.4(6) . . . . ?
C21 C2 C3 C4 1.3(10) . . . . ?
C1 C2 C3 C9 -0.9(6) . . . . ?
C21 C2 C3 C9 -176.1(5) . . . . ?
C2 C3 C4 C5 -175.5(6) . . . . ?
C9 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C4 C5 C6 N6 179.3(6) . . . . ?
C5 C6 C7 C8 3.4(11) . . . . ?
N6 C6 C7 C8 -175.8(6) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C7 C8 C9 C10 176.6(6) . . . . ?
C7 C8 C9 C3 -4.5(10) . . . . ?
C4 C3 C9 C8 4.1(10) . . . . ?
C2 C3 C9 C8 -178.6(6) . . . . ?
C4 C3 C9 C10 -176.8(6) . . . . ?
C2 C3 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C1 179.2(6) . . . . ?
C3 C9 C10 C1 0.1(6) . . . . ?
C8 C9 C10 C31 3.7(10) . . . . ?
C3 C9 C10 C31 -175.4(5) . . . . ?
C2 C1 C10 C9 -0.7(7) . . . . ?
C11 C1 C10 C9 -179.2(5) . . . . ?
C2 C1 C10 C31 174.8(5) . . . . ?
C11 C1 C10 C31 -3.7(9) . . . . ?
C2 C1 C11 C16 131.4(7) . . . . ?
C10 C1 C11 C16 -50.3(9) . . . . ?
C2 C1 C11 C12 -50.7(9) . . . . ?
C10 C1 C11 C12 127.7(7) . . . . ?
C16 C11 C12 C13 0.7(9) . . . . ?
C1 C11 C12 C13 -177.3(6) . . . . ?
C11 C12 C13 C14 -1.8(10) . . . . ?
C12 C13 C14 C15 1.8(11) . . . . ?
C12 C13 C14 F18 -179.5(6) . . . . ?
C13 C14 C15 C16 -0.7(12) . . . . ?
F18 C14 C15 C16 -179.4(7) . . . . ?
C12 C11 C16 C15 0.5(10) . . . . ?
C1 C11 C16 C15 178.5(7) . . . . ?
C14 C15 C16 C11 -0.5(11) . . . . ?
C1 C2 C21 C22 126.8(7) . . . . ?
C3 C2 C21 C22 -58.8(8) . . . . ?
C1 C2 C21 C26 -51.0(8) . . . . ?
C3 C2 C21 C26 123.3(7) . . . . ?
C26 C21 C22 C23 2.3(9) . . . . ?
C2 C21 C22 C23 -175.6(6) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C22 C23 C24 O28 176.9(6) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
O28 C24 C25 C26 -176.4(6) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C24 C25 C26 C21 0.1(9) . . . . ?
C22 C21 C26 C25 -1.9(9) . . . . ?
C2 C21 C26 C25 176.0(6) . . . . ?
C25 C24 O28 C28 -5.5(9) . . . . ?
C23 C24 O28 C28 176.6(6) . . . . ?
C9 C10 C31 C32 -58.7(8) . . . . ?
C1 C10 C31 C32 126.5(7) . . . . ?
C9 C10 C31 C36 122.6(7) . . . . ?
C1 C10 C31 C36 -52.1(8) . . . . ?
C36 C31 C32 C33 1.1(9) . . . . ?
C10 C31 C32 C33 -177.6(6) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
C32 C33 C34 O38 179.6(6) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
O38 C34 C35 C36 -179.2(6) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C32 C31 C36 C35 -0.6(9) . . . . ?
C10 C31 C36 C35 178.1(6) . . . . ?
C33 C34 O38 C38 -4.0(9) . . . . ?
C35 C34 O38 C38 175.5(6) . . . . ?
C5 C6 N6 C41 24.4(9) . . . . ?
C7 C6 N6 C41 -156.3(6) . . . . ?
C6 N6 C41 O41 -179.9(6) . . . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.086


# start Validation Reply Form
_vrf_THETM01_mad3                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 0.92 A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. 
;
####################################################################### 
# 
# 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_mad22
_database_code_depnum_ccdc_archive 'CCDC 2449318'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H34.50 Au Cl F N2 O2'
_chemical_formula_weight         832.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.660(2)
_cell_length_b                   15.507(2)
_cell_length_c                   15.652(2)
_cell_angle_alpha                89.298(3)
_cell_angle_beta                 89.610(3)
_cell_angle_gamma                88.852(4)
_cell_volume                     3557.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3979
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      18.76

_exptl_crystal_description       plank
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    4.253
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29217
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.301
_diffrn_reflns_theta_max         20.519
_diffrn_reflns_theta_full        20.519
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7134
_reflns_number_gt                4723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.0711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7134
_refine_ls_number_parameters     849
_refine_ls_number_restraints     1173
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Au 0.00163(4) 0.94945(4) 0.36475(4) 0.0411(2) Uani 1 1 d D . . . .
Cl1_1 Cl -0.1274(3) 0.8781(3) 0.3269(3) 0.0559(12) Uani 1 1 d D . . . .
C1_1 C 0.1011(9) 1.0149(8) 0.4062(8) 0.038(3) Uani 1 1 d D U . . .
N2_1 N 0.1167(8) 1.0974(7) 0.3829(7) 0.038(3) Uani 1 1 d D . . . .
H2_1 H 0.077938 1.119692 0.345678 0.045 Uiso 1 1 calc R U . . .
N3_1 N 0.1588(8) 0.9888(7) 0.4719(7) 0.041(3) Uani 1 1 d D . . . .
H3_1 H 0.192893 1.027367 0.496308 0.049 Uiso 1 1 calc R U . . .
C11_1 C 0.2072(10) 0.5820(8) 0.6050(7) 0.039(4) Uani 1 1 d D . . . .
C12_1 C 0.1883(10) 0.6521(7) 0.6585(7) 0.040(4) Uani 1 1 d D . . . .
C13_1 C 0.1796(10) 0.7280(7) 0.6075(7) 0.034(3) Uani 1 1 d D . . . .
C14_1 C 0.1706(10) 0.8112(7) 0.6357(8) 0.038(4) Uani 1 1 d D . . . .
H14_1 H 0.167585 0.817273 0.695999 0.046 Uiso 1 1 calc R U . . .
C15_1 C 0.1653(10) 0.8884(8) 0.5886(7) 0.038(4) Uani 1 1 d D . . . .
H15_1 H 0.161476 0.939431 0.621442 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.1648(10) 0.9008(8) 0.5013(7) 0.034(3) Uani 1 1 d D . . . .
C17_1 C 0.1744(10) 0.8404(7) 0.4383(8) 0.038(4) Uani 1 1 d D . . . .
H17_1 H 0.174233 0.862751 0.381561 0.046 Uiso 1 1 calc R U . . .
C18_1 C 0.1843(10) 0.7516(8) 0.4455(8) 0.040(4) Uani 1 1 d D . . . .
H18_1 H 0.189801 0.722296 0.392695 0.048 Uiso 1 1 calc R U . . .
C19_1 C 0.1875(10) 0.6998(7) 0.5162(7) 0.036(3) Uani 1 1 d D . . . .
C20_1 C 0.2060(10) 0.6104(7) 0.5191(7) 0.038(3) Uani 1 1 d D . . . .
C21_1 C 0.2316(9) 0.4942(8) 0.6343(9) 0.041(4) Uani 1 1 d D . . . .
C22_1 C 0.1730(11) 0.4469(9) 0.6851(11) 0.064(5) Uani 1 1 d D . . . .
H22_1 H 0.113746 0.469920 0.696864 0.076 Uiso 1 1 calc R U . . .
C23_1 C 0.1974(12) 0.3677(10) 0.7194(12) 0.082(6) Uani 1 1 d D . . . .
H23_1 H 0.155263 0.334444 0.751455 0.098 Uiso 1 1 calc R U . . .
C24_1 C 0.2835(11) 0.3394(10) 0.7055(12) 0.073(5) Uani 1 1 d D . . . .
C25_1 C 0.3431(12) 0.3819(10) 0.6548(12) 0.079(6) Uani 1 1 d D . . . .
H25_1 H 0.401746 0.357287 0.643519 0.095 Uiso 1 1 calc R U . . .
C26_1 C 0.3185(10) 0.4614(9) 0.6192(11) 0.061(5) Uani 1 1 d D . . . .
H26_1 H 0.360714 0.492637 0.585190 0.073 Uiso 1 1 calc R U . . .
F28_1 F 0.3083(9) 0.2609(6) 0.7413(8) 0.118(5) Uani 1 1 d D . . . .
C31_1 C 0.1821(8) 0.6508(9) 0.7525(7) 0.039(3) Uani 1 1 d D . . . .
C32_1 C 0.2540(10) 0.6233(11) 0.8028(8) 0.058(5) Uani 1 1 d D . . . .
H32_1 H 0.308404 0.602796 0.775942 0.069 Uiso 1 1 calc R U . . .
C33_1 C 0.2495(10) 0.6246(11) 0.8914(8) 0.065(5) Uani 1 1 d D . . . .
H33_1 H 0.299673 0.605087 0.925024 0.078 Uiso 1 1 calc R U . . .
C34_1 C 0.1703(9) 0.6550(10) 0.9293(8) 0.049(4) Uani 1 1 d D . . . .
C35_1 C 0.0960(10) 0.6792(10) 0.8808(7) 0.050(4) Uani 1 1 d D . . . .
H35_1 H 0.040514 0.696678 0.907694 0.059 Uiso 1 1 calc R U . . .
C36_1 C 0.1025(9) 0.6780(10) 0.7929(8) 0.049(4) Uani 1 1 d D . . . .
H36_1 H 0.051532 0.696178 0.759529 0.058 Uiso 1 1 calc R U . . .
O38_1 O 0.1608(8) 0.6606(8) 1.0170(6) 0.072(4) Uani 1 1 d D . . . .
C38_1 C 0.2355(14) 0.6357(17) 1.0679(11) 0.123(10) Uani 1 1 d D . . . .
H38A_1 H 0.217199 0.635897 1.128186 0.147 Uiso 1 1 calc R U . . .
H38B_1 H 0.285173 0.676304 1.058730 0.147 Uiso 1 1 calc R U . . .
H38C_1 H 0.256466 0.577591 1.052160 0.147 Uiso 1 1 calc R U . . .
C41_1 C 0.2136(9) 0.5543(8) 0.4435(8) 0.042(4) Uani 1 1 d D . . . .
C42_1 C 0.1476(10) 0.4959(9) 0.4258(8) 0.053(4) Uani 1 1 d D . . . .
H42_1 H 0.097853 0.491024 0.464675 0.064 Uiso 1 1 calc R U . . .
C43_1 C 0.1491(10) 0.4433(9) 0.3544(8) 0.050(4) Uani 1 1 d D . . . .
H43_1 H 0.101391 0.404216 0.344255 0.060 Uiso 1 1 calc R U . . .
C44_1 C 0.2220(10) 0.4498(9) 0.2991(9) 0.053(4) Uani 1 1 d D . . . .
C45_1 C 0.2865(11) 0.5120(10) 0.3116(9) 0.062(5) Uani 1 1 d D . . . .
H45_1 H 0.333163 0.520180 0.270081 0.075 Uiso 1 1 calc R U . . .
C46_1 C 0.2840(11) 0.5626(10) 0.3840(9) 0.060(5) Uani 1 1 d D . . . .
H46_1 H 0.330568 0.603128 0.393049 0.072 Uiso 1 1 calc R U . . .
O48_1 O 0.2315(8) 0.4019(8) 0.2253(7) 0.075(4) Uani 1 1 d D . . . .
C48_1 C 0.1694(13) 0.3348(11) 0.2140(12) 0.082(6) Uani 1 1 d D . . . .
H48A_1 H 0.184892 0.303710 0.161594 0.123 Uiso 1 1 calc R U . . .
H48B_1 H 0.107406 0.359213 0.209611 0.123 Uiso 1 1 calc R U . . .
H48C_1 H 0.172713 0.294916 0.262991 0.123 Uiso 1 1 calc R U . . .
C51_1 C 0.1864(8) 1.1544(8) 0.4093(8) 0.039(3) Uani 1 1 d D . . . .
C52_1 C 0.1633(9) 1.2267(8) 0.4576(9) 0.043(4) Uani 1 1 d D . . . .
C53_1 C 0.2323(10) 1.2812(9) 0.4789(10) 0.054(4) Uani 1 1 d D . . . .
H53_1 H 0.218209 1.330402 0.512405 0.064 Uiso 1 1 calc R U . . .
C54_1 C 0.3201(10) 1.2665(10) 0.4534(10) 0.058(4) Uani 1 1 d D . . . .
H54_1 H 0.366839 1.303996 0.470579 0.070 Uiso 1 1 calc R U . . .
C55_1 C 0.3405(10) 1.1974(9) 0.4029(10) 0.055(4) Uani 1 1 d D . . . .
H55_1 H 0.401411 1.188945 0.383148 0.065 Uiso 1 1 calc R U . . .
C56_1 C 0.2751(9) 1.1399(9) 0.3799(9) 0.042(4) Uani 1 1 d D . . . .
C57_1 C 0.0657(9) 1.2449(10) 0.4845(12) 0.064(5) Uani 1 1 d D . . . .
H57A_1 H 0.064309 1.288633 0.529147 0.096 Uiso 1 1 calc R U . . .
H57B_1 H 0.038729 1.191712 0.506627 0.096 Uiso 1 1 calc R U . . .
H57C_1 H 0.030703 1.266065 0.435108 0.096 Uiso 1 1 calc R U . . .
C59_1 C 0.2985(12) 1.0653(10) 0.3209(11) 0.072(6) Uani 1 1 d D . . . .
H59A_1 H 0.360407 1.072021 0.298186 0.108 Uiso 1 1 calc R U . . .
H59B_1 H 0.255055 1.065206 0.273543 0.108 Uiso 1 1 calc R U . . .
H59C_1 H 0.294949 1.010789 0.352892 0.108 Uiso 1 1 calc R U . . .
Au1_2 Au 0.03647(5) -0.00169(4) 1.16605(4) 0.0449(3) Uani 1 1 d D . . . .
Cl1_2 Cl 0.0354(3) 0.1419(3) 1.2008(3) 0.0551(12) Uani 1 1 d D . . . .
C1_2 C 0.0377(10) -0.1207(8) 1.1300(8) 0.041(4) Uani 1 1 d D . . . .
N2_2 N -0.0214(9) -0.1792(7) 1.1590(7) 0.047(3) Uani 1 1 d D . . . .
H2_2 H -0.060212 -0.161002 1.198294 0.057 Uiso 1 1 calc R U . . .
N3_2 N 0.0951(8) -0.1528(8) 1.0687(7) 0.049(3) Uani 1 1 d D . . . .
H3_2 H 0.088217 -0.206588 1.053164 0.059 Uiso 1 1 calc R U . . .
C11_2 C 0.4110(10) 0.0848(9) 0.8785(7) 0.048(4) Uani 1 1 d D . . . .
C12_2 C 0.3604(9) 0.0222(9) 0.8381(7) 0.046(4) Uani 1 1 d D . . . .
C13_2 C 0.2994(9) -0.0156(8) 0.8983(8) 0.040(3) Uani 1 1 d D . . . .
C14_2 C 0.2301(9) -0.0711(9) 0.8822(8) 0.046(4) Uani 1 1 d D . . . .
H14_2 H 0.221807 -0.085232 0.823945 0.055 Uiso 1 1 calc R U . . .
C15_2 C 0.1699(10) -0.1097(9) 0.9403(8) 0.046(4) Uani 1 1 d D . . . .
H15_2 H 0.125145 -0.144824 0.915307 0.056 Uiso 1 1 calc R U . . .
C16_2 C 0.1655(10) -0.1046(8) 1.0282(7) 0.039(3) Uani 1 1 d D . . . .
C17_2 C 0.2192(9) -0.0578(9) 1.0817(9) 0.044(4) Uani 1 1 d D . . . .
H17_2 H 0.209006 -0.067088 1.141064 0.053 Uiso 1 1 calc R U . . .
C18_2 C 0.2866(10) 0.0015(9) 1.0610(8) 0.050(4) Uani 1 1 d D . . . .
H18_2 H 0.314239 0.028462 1.108115 0.060 Uiso 1 1 calc R U . . .
C19_2 C 0.3183(9) 0.0262(9) 0.9818(8) 0.043(4) Uani 1 1 d D . . . .
C20_2 C 0.3861(9) 0.0883(8) 0.9662(7) 0.042(3) Uani 1 1 d D . . . .
C21_2 C 0.4839(10) 0.1368(8) 0.8392(9) 0.048(4) Uani 1 1 d D . . . .
C22_2 C 0.5543(9) 0.0965(10) 0.7937(9) 0.054(4) Uani 1 1 d D . . . .
H22_2 H 0.554442 0.035905 0.785285 0.064 Uiso 1 1 calc R U . . .
C23_2 C 0.6236(11) 0.1457(10) 0.7613(10) 0.064(5) Uani 1 1 d D . . . .
H23_2 H 0.673073 0.118759 0.731805 0.077 Uiso 1 1 calc R U . . .
C24_2 C 0.6219(11) 0.2319(10) 0.7708(10) 0.065(5) Uani 1 1 d D . . . .
C25_2 C 0.5527(10) 0.2735(10) 0.8120(10) 0.061(5) Uani 1 1 d D . . . .
H25_2 H 0.552139 0.334556 0.816772 0.073 Uiso 1 1 calc R U . . .
C26_2 C 0.4833(10) 0.2256(9) 0.8467(10) 0.058(4) Uani 1 1 d D . . . .
H26_2 H 0.434482 0.253732 0.876090 0.069 Uiso 1 1 calc R U . . .
F28_2 F 0.6936(8) 0.2789(8) 0.7390(7) 0.103(4) Uani 1 1 d D . . . .
C31_2 C 0.3654(10) -0.0032(8) 0.7475(7) 0.045(4) Uani 1 1 d D . . . .
C32_2 C 0.3850(11) -0.0871(9) 0.7247(8) 0.055(4) Uani 1 1 d D . . . .
H32_2 H 0.391934 -0.129558 0.768573 0.066 Uiso 1 1 calc R U . . .
C33_2 C 0.3950(11) -0.1119(9) 0.6401(7) 0.055(4) Uani 1 1 d D . . . .
H33_2 H 0.405797 -0.170820 0.626613 0.066 Uiso 1 1 calc R U . . .
C34_2 C 0.3892(11) -0.0504(9) 0.5761(8) 0.052(4) Uani 1 1 d D . . . .
C35_2 C 0.3699(10) 0.0341(9) 0.5977(8) 0.055(4) Uani 1 1 d D . . . .
H35_2 H 0.363924 0.076861 0.554014 0.065 Uiso 1 1 calc R U . . .
C36_2 C 0.3593(11) 0.0572(9) 0.6823(8) 0.053(4) Uani 1 1 d D . . . .
H36_2 H 0.347540 0.115985 0.695727 0.064 Uiso 1 1 calc R U . . .
O38_2 O 0.3992(9) -0.0676(9) 0.4903(6) 0.086(4) Uani 1 1 d D . . . .
C38_2 C 0.4230(13) -0.1527(12) 0.4679(11) 0.088(6) Uani 1 1 d D . . . .
H38A_2 H 0.442476 -0.153943 0.407867 0.131 Uiso 1 1 calc R U . . .
H38B_2 H 0.370034 -0.189613 0.475889 0.131 Uiso 1 1 calc R U . . .
H38C_2 H 0.473005 -0.173884 0.504188 0.131 Uiso 1 1 calc R U . . .
C41_2 C 0.4255(8) 0.1463(9) 1.0290(8) 0.042(4) Uani 1 1 d D . . . .
C42_2 C 0.3702(9) 0.1888(9) 1.0881(9) 0.054(5) Uani 1 1 d D . . . .
H42_2 H 0.306398 0.179446 1.087968 0.065 Uiso 1 1 calc R U . . .
C43_2 C 0.4059(10) 0.2442(11) 1.1468(11) 0.069(5) Uani 1 1 d D . . . .
H43_2 H 0.366174 0.272843 1.185887 0.083 Uiso 1 1 calc R U . . .
C44_2 C 0.4981(9) 0.2587(10) 1.1497(10) 0.061(5) Uani 1 1 d D . . . .
C45_2 C 0.5553(10) 0.2149(9) 1.0931(9) 0.052(4) Uani 1 1 d D . . . .
H45_2 H 0.619281 0.223088 1.094404 0.062 Uiso 1 1 calc R U . . .
C46_2 C 0.5184(9) 0.1596(9) 1.0353(9) 0.047(4) Uani 1 1 d D . . . .
H46_2 H 0.558487 0.129071 0.997860 0.057 Uiso 1 1 calc R U . . .
O48_2 O 0.5403(8) 0.3114(8) 1.2069(8) 0.082(4) Uani 1 1 d D . . . .
C48_2 C 0.4862(14) 0.3629(13) 1.2621(13) 0.112(9) Uani 1 1 d D . . . .
H48A_2 H 0.525060 0.387898 1.305652 0.168 Uiso 1 1 calc R U . . .
H48B_2 H 0.439964 0.327185 1.289825 0.168 Uiso 1 1 calc R U . . .
H48C_2 H 0.456179 0.409257 1.229030 0.168 Uiso 1 1 calc R U . . .
C51_2 C -0.0297(9) -0.2671(8) 1.1345(7) 0.040(3) Uani 1 1 d D . . . .
C52_2 C -0.0864(11) -0.2864(9) 1.0677(9) 0.055(4) Uani 1 1 d D . . . .
C53_2 C -0.0977(13) -0.3717(9) 1.0465(11) 0.072(5) Uani 1 1 d D . . . .
H53_2 H -0.136992 -0.385899 1.000897 0.087 Uiso 1 1 calc R U . . .
C54_2 C -0.0525(12) -0.4362(11) 1.0910(10) 0.074(5) Uani 1 1 d D . . . .
H54_2 H -0.060842 -0.494844 1.076762 0.089 Uiso 1 1 calc R U . . .
C55_2 C 0.0047(12) -0.4155(9) 1.1559(10) 0.066(5) Uani 1 1 d D . . . .
H55_2 H 0.037039 -0.460306 1.185352 0.079 Uiso 1 1 calc R U . . .
C56_2 C 0.0165(10) -0.3312(8) 1.1797(9) 0.048(4) Uani 1 1 d D . . . .
C57_2 C -0.1442(14) -0.2164(11) 1.0246(11) 0.090(7) Uani 1 1 d D . . . .
H57A_2 H -0.184108 -0.242456 0.982543 0.135 Uiso 1 1 calc R U . . .
H57B_2 H -0.104289 -0.175072 0.995695 0.135 Uiso 1 1 calc R U . . .
H57C_2 H -0.181367 -0.186404 1.067625 0.135 Uiso 1 1 calc R U . . .
C59_2 C 0.0734(12) -0.3086(11) 1.2560(10) 0.077(6) Uani 1 1 d D . . . .
H59A_2 H 0.103787 -0.360921 1.278472 0.115 Uiso 1 1 calc R U . . .
H59B_2 H 0.033862 -0.283644 1.300427 0.115 Uiso 1 1 calc R U . . .
H59C_2 H 0.119316 -0.266732 1.238736 0.115 Uiso 1 1 calc R U . . .
C61 C 0.422(2) 0.453(2) 0.8876(18) 0.081(12) Uiso 0.5 1 d G . P A -1
H61 H 0.424420 0.448026 0.827191 0.097 Uiso 0.5 1 calc R U P A -1
C62 C 0.492(3) 0.492(4) 0.930(3) 0.27(5) Uiso 0.5 1 d G . P A -1
H62 H 0.542490 0.515040 0.899253 0.324 Uiso 0.5 1 calc R U P A -1
C63 C 0.489(4) 0.499(5) 1.019(3) 0.19(3) Uiso 0.5 1 d G . P A -1
H63 H 0.537203 0.526188 1.048169 0.231 Uiso 0.5 1 calc R U P A -1
C64 C 0.416(4) 0.466(4) 1.0646(19) 0.35(6) Uiso 0.5 1 d G . P A -1
H64 H 0.413847 0.470324 1.125024 0.423 Uiso 0.5 1 calc R U P A -1
C65 C 0.346(3) 0.426(2) 1.022(2) 0.17(3) Uiso 0.5 1 d G . P A -1
H65 H 0.295776 0.403310 1.052963 0.204 Uiso 0.5 1 calc R U P A -1
C66 C 0.3490(18) 0.4194(17) 0.933(2) 0.062(10) Uiso 0.5 1 d G . P A -1
H66 H 0.301062 0.392160 0.904047 0.074 Uiso 0.5 1 calc R U P A -1


_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_1 C1_1 1.915(13) . ?
Au1_1 Cl1_1 2.296(4) . ?
Au1_1 Au1_2 3.2315(10) 1_564 ?
C1_1 N2_1 1.349(14) . ?
C1_1 N3_1 1.388(15) . ?
N2_1 C51_1 1.430(15) . ?
N2_1 H2_1 0.8800 . ?
N3_1 C16_1 1.435(14) . ?
N3_1 H3_1 0.8800 . ?
C11_1 C12_1 1.403(13) . ?
C11_1 C20_1 1.410(13) . ?
C11_1 C21_1 1.469(16) . ?
C12_1 C13_1 1.418(13) . ?
C12_1 C31_1 1.474(13) . ?
C13_1 C14_1 1.372(13) . ?
C13_1 C19_1 1.502(15) . ?
C14_1 C15_1 1.399(13) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.377(13) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.373(13) . ?
C17_1 C18_1 1.384(13) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.361(13) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.407(13) . ?
C20_1 C41_1 1.480(13) . ?
C21_1 C22_1 1.382(14) . ?
C21_1 C26_1 1.383(14) . ?
C22_1 C23_1 1.375(15) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.346(15) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.351(15) . ?
C24_1 F28_1 1.377(16) . ?
C25_1 C26_1 1.389(15) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C31_1 C32_1 1.377(13) . ?
C31_1 C36_1 1.384(12) . ?
C32_1 C33_1 1.389(13) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.378(13) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.375(13) . ?
C34_1 O38_1 1.383(13) . ?
C35_1 C36_1 1.379(13) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
O38_1 C38_1 1.404(15) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C41_1 C42_1 1.371(12) . ?
C41_1 C46_1 1.391(13) . ?
C42_1 C43_1 1.391(13) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.375(13) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.380(13) . ?
C44_1 O48_1 1.386(13) . ?
C45_1 C46_1 1.386(13) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
O48_1 C48_1 1.409(14) . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C51_1 C56_1 1.391(13) . ?
C51_1 C52_1 1.394(13) . ?
C52_1 C53_1 1.375(14) . ?
C52_1 C57_1 1.511(15) . ?
C53_1 C54_1 1.361(14) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.366(14) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.376(14) . ?
C55_1 H55_1 0.9500 . ?
C56_1 C59_1 1.521(14) . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C59_1 H59A_1 0.9800 . ?
C59_1 H59B_1 0.9800 . ?
C59_1 H59C_1 0.9800 . ?
Au1_2 C1_2 1.937(13) . ?
Au1_2 Cl1_2 2.298(4) . ?
C1_2 N2_2 1.340(15) . ?
C1_2 N3_2 1.363(15) . ?
N2_2 C51_2 1.428(15) . ?
N2_2 H2_2 0.8800 . ?
N3_2 C16_2 1.428(15) . ?
N3_2 H3_2 0.8800 . ?
C11_2 C12_2 1.394(13) . ?
C11_2 C20_2 1.420(13) . ?
C11_2 C21_2 1.478(17) . ?
C12_2 C13_2 1.422(14) . ?
C12_2 C31_2 1.477(14) . ?
C13_2 C14_2 1.372(13) . ?
C13_2 C19_2 1.497(16) . ?
C14_2 C15_2 1.400(14) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.381(13) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.376(13) . ?
C17_2 C18_2 1.396(14) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.373(14) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.415(14) . ?
C20_2 C41_2 1.470(13) . ?
C21_2 C26_2 1.382(14) . ?
C21_2 C22_2 1.392(14) . ?
C22_2 C23_2 1.374(15) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.345(15) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.355(15) . ?
C24_2 F28_2 1.378(16) . ?
C25_2 C26_2 1.378(15) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C31_2 C32_2 1.377(13) . ?
C31_2 C36_2 1.379(13) . ?
C32_2 C33_2 1.390(13) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.377(13) . ?
C33_2 H33_2 0.9500 . ?
C34_2 O38_2 1.379(13) . ?
C34_2 C35_2 1.381(13) . ?
C35_2 C36_2 1.382(13) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
O38_2 C38_2 1.406(15) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C41_2 C46_2 1.385(12) . ?
C41_2 C42_2 1.388(12) . ?
C42_2 C43_2 1.379(13) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.376(13) . ?
C43_2 H43_2 0.9500 . ?
C44_2 O48_2 1.378(13) . ?
C44_2 C45_2 1.389(13) . ?
C45_2 C46_2 1.376(13) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
O48_2 C48_2 1.412(15) . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C51_2 C52_2 1.380(13) . ?
C51_2 C56_2 1.382(13) . ?
C52_2 C53_2 1.382(15) . ?
C52_2 C57_2 1.518(15) . ?
C53_2 C54_2 1.374(15) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.366(15) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.379(15) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C59_2 1.509(15) . ?
C57_2 H57A_2 0.9800 . ?
C57_2 H57B_2 0.9800 . ?
C57_2 H57C_2 0.9800 . ?
C59_2 H59A_2 0.9800 . ?
C59_2 H59B_2 0.9800 . ?
C59_2 H59C_2 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Au1_1 Cl1_1 173.5(4) . . ?
C1_1 Au1_1 Au1_2 94.9(4) . 1_564 ?
Cl1_1 Au1_1 Au1_2 89.42(11) . 1_564 ?
N2_1 C1_1 N3_1 110.7(11) . . ?
N2_1 C1_1 Au1_1 123.9(10) . . ?
N3_1 C1_1 Au1_1 124.8(9) . . ?
C1_1 N2_1 C51_1 130.2(11) . . ?
C1_1 N2_1 H2_1 114.9 . . ?
C51_1 N2_1 H2_1 114.9 . . ?
C1_1 N3_1 C16_1 122.2(11) . . ?
C1_1 N3_1 H3_1 118.9 . . ?
C16_1 N3_1 H3_1 118.9 . . ?
C12_1 C11_1 C20_1 109.4(11) . . ?
C12_1 C11_1 C21_1 125.2(10) . . ?
C20_1 C11_1 C21_1 125.3(10) . . ?
C11_1 C12_1 C13_1 108.8(10) . . ?
C11_1 C12_1 C31_1 127.2(11) . . ?
C13_1 C12_1 C31_1 124.0(10) . . ?
C14_1 C13_1 C12_1 126.9(11) . . ?
C14_1 C13_1 C19_1 126.7(9) . . ?
C12_1 C13_1 C19_1 106.3(8) . . ?
C13_1 C14_1 C15_1 129.4(12) . . ?
C13_1 C14_1 H14_1 115.3 . . ?
C15_1 C14_1 H14_1 115.3 . . ?
C16_1 C15_1 C14_1 129.2(12) . . ?
C16_1 C15_1 H15_1 115.4 . . ?
C14_1 C15_1 H15_1 115.4 . . ?
C17_1 C16_1 C15_1 128.5(12) . . ?
C17_1 C16_1 N3_1 115.3(10) . . ?
C15_1 C16_1 N3_1 116.1(10) . . ?
C16_1 C17_1 C18_1 129.5(12) . . ?
C16_1 C17_1 H17_1 115.3 . . ?
C18_1 C17_1 H17_1 115.3 . . ?
C19_1 C18_1 C17_1 130.1(12) . . ?
C19_1 C18_1 H18_1 114.9 . . ?
C17_1 C18_1 H18_1 114.9 . . ?
C18_1 C19_1 C20_1 127.1(11) . . ?
C18_1 C19_1 C13_1 126.6(10) . . ?
C20_1 C19_1 C13_1 106.2(8) . . ?
C19_1 C20_1 C11_1 109.2(10) . . ?
C19_1 C20_1 C41_1 124.9(11) . . ?
C11_1 C20_1 C41_1 125.6(11) . . ?
C22_1 C21_1 C26_1 118.5(13) . . ?
C22_1 C21_1 C11_1 121.3(11) . . ?
C26_1 C21_1 C11_1 119.7(11) . . ?
C23_1 C22_1 C21_1 122.4(14) . . ?
C23_1 C22_1 H22_1 118.8 . . ?
C21_1 C22_1 H22_1 118.8 . . ?
C24_1 C23_1 C22_1 117.2(15) . . ?
C24_1 C23_1 H23_1 121.4 . . ?
C22_1 C23_1 H23_1 121.4 . . ?
C23_1 C24_1 C25_1 123.0(15) . . ?
C23_1 C24_1 F28_1 117.0(13) . . ?
C25_1 C24_1 F28_1 119.9(14) . . ?
C24_1 C25_1 C26_1 120.0(15) . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C21_1 C26_1 C25_1 118.8(14) . . ?
C21_1 C26_1 H26_1 120.6 . . ?
C25_1 C26_1 H26_1 120.6 . . ?
C32_1 C31_1 C36_1 118.0(11) . . ?
C32_1 C31_1 C12_1 121.9(11) . . ?
C36_1 C31_1 C12_1 120.1(11) . . ?
C31_1 C32_1 C33_1 122.1(12) . . ?
C31_1 C32_1 H32_1 119.0 . . ?
C33_1 C32_1 H32_1 119.0 . . ?
C34_1 C33_1 C32_1 118.2(12) . . ?
C34_1 C33_1 H33_1 120.9 . . ?
C32_1 C33_1 H33_1 120.9 . . ?
C35_1 C34_1 C33_1 120.8(11) . . ?
C35_1 C34_1 O38_1 117.1(11) . . ?
C33_1 C34_1 O38_1 122.0(11) . . ?
C34_1 C35_1 C36_1 119.7(12) . . ?
C34_1 C35_1 H35_1 120.1 . . ?
C36_1 C35_1 H35_1 120.1 . . ?
C35_1 C36_1 C31_1 121.0(12) . . ?
C35_1 C36_1 H36_1 119.5 . . ?
C31_1 C36_1 H36_1 119.5 . . ?
C34_1 O38_1 C38_1 118.1(12) . . ?
O38_1 C38_1 H38A_1 109.5 . . ?
O38_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
O38_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C42_1 C41_1 C46_1 116.9(11) . . ?
C42_1 C41_1 C20_1 121.0(11) . . ?
C46_1 C41_1 C20_1 121.9(11) . . ?
C41_1 C42_1 C43_1 123.9(12) . . ?
C41_1 C42_1 H42_1 118.0 . . ?
C43_1 C42_1 H42_1 118.0 . . ?
C44_1 C43_1 C42_1 117.7(12) . . ?
C44_1 C43_1 H43_1 121.1 . . ?
C42_1 C43_1 H43_1 121.1 . . ?
C43_1 C44_1 C45_1 119.9(12) . . ?
C43_1 C44_1 O48_1 123.6(11) . . ?
C45_1 C44_1 O48_1 116.2(11) . . ?
C44_1 C45_1 C46_1 120.8(13) . . ?
C44_1 C45_1 H45_1 119.6 . . ?
C46_1 C45_1 H45_1 119.6 . . ?
C45_1 C46_1 C41_1 120.4(12) . . ?
C45_1 C46_1 H46_1 119.8 . . ?
C41_1 C46_1 H46_1 119.8 . . ?
C44_1 O48_1 C48_1 116.9(12) . . ?
O48_1 C48_1 H48A_1 109.5 . . ?
O48_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
O48_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C56_1 C51_1 C52_1 121.4(12) . . ?
C56_1 C51_1 N2_1 118.6(10) . . ?
C52_1 C51_1 N2_1 119.8(10) . . ?
C53_1 C52_1 C51_1 117.7(12) . . ?
C53_1 C52_1 C57_1 121.4(12) . . ?
C51_1 C52_1 C57_1 120.9(12) . . ?
C54_1 C53_1 C52_1 121.9(13) . . ?
C54_1 C53_1 H53_1 119.1 . . ?
C52_1 C53_1 H53_1 119.1 . . ?
C53_1 C54_1 C55_1 119.5(15) . . ?
C53_1 C54_1 H54_1 120.2 . . ?
C55_1 C54_1 H54_1 120.2 . . ?
C54_1 C55_1 C56_1 121.6(14) . . ?
C54_1 C55_1 H55_1 119.2 . . ?
C56_1 C55_1 H55_1 119.2 . . ?
C55_1 C56_1 C51_1 117.8(12) . . ?
C55_1 C56_1 C59_1 120.8(12) . . ?
C51_1 C56_1 C59_1 121.3(12) . . ?
C52_1 C57_1 H57A_1 109.5 . . ?
C52_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
C52_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
C56_1 C59_1 H59A_1 109.5 . . ?
C56_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
C56_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C1_2 Au1_2 Cl1_2 176.7(4) . . ?
C1_2 Au1_2 Au1_1 93.8(4) . 1_546 ?
Cl1_2 Au1_2 Au1_1 89.48(11) . 1_546 ?
N2_2 C1_2 N3_2 112.7(12) . . ?
N2_2 C1_2 Au1_2 123.5(10) . . ?
N3_2 C1_2 Au1_2 123.7(10) . . ?
C1_2 N2_2 C51_2 128.5(12) . . ?
C1_2 N2_2 H2_2 115.8 . . ?
C51_2 N2_2 H2_2 115.8 . . ?
C1_2 N3_2 C16_2 124.2(11) . . ?
C1_2 N3_2 H3_2 117.9 . . ?
C16_2 N3_2 H3_2 117.9 . . ?
C12_2 C11_2 C20_2 109.6(12) . . ?
C12_2 C11_2 C21_2 126.4(11) . . ?
C20_2 C11_2 C21_2 123.9(10) . . ?
C11_2 C12_2 C13_2 109.3(10) . . ?
C11_2 C12_2 C31_2 127.5(11) . . ?
C13_2 C12_2 C31_2 123.2(11) . . ?
C14_2 C13_2 C12_2 127.6(11) . . ?
C14_2 C13_2 C19_2 126.2(10) . . ?
C12_2 C13_2 C19_2 105.8(9) . . ?
C13_2 C14_2 C15_2 128.7(12) . . ?
C13_2 C14_2 H14_2 115.7 . . ?
C15_2 C14_2 H14_2 115.7 . . ?
C16_2 C15_2 C14_2 129.9(13) . . ?
C16_2 C15_2 H15_2 115.0 . . ?
C14_2 C15_2 H15_2 115.0 . . ?
C17_2 C16_2 C15_2 128.4(13) . . ?
C17_2 C16_2 N3_2 115.8(11) . . ?
C15_2 C16_2 N3_2 115.8(11) . . ?
C16_2 C17_2 C18_2 129.1(13) . . ?
C16_2 C17_2 H17_2 115.5 . . ?
C18_2 C17_2 H17_2 115.5 . . ?
C19_2 C18_2 C17_2 128.9(13) . . ?
C19_2 C18_2 H18_2 115.5 . . ?
C17_2 C18_2 H18_2 115.5 . . ?
C18_2 C19_2 C20_2 125.4(11) . . ?
C18_2 C19_2 C13_2 127.0(10) . . ?
C20_2 C19_2 C13_2 107.0(9) . . ?
C19_2 C20_2 C11_2 108.2(10) . . ?
C19_2 C20_2 C41_2 126.7(11) . . ?
C11_2 C20_2 C41_2 125.1(11) . . ?
C26_2 C21_2 C22_2 119.2(14) . . ?
C26_2 C21_2 C11_2 120.9(12) . . ?
C22_2 C21_2 C11_2 120.0(12) . . ?
C23_2 C22_2 C21_2 118.9(14) . . ?
C23_2 C22_2 H22_2 120.6 . . ?
C21_2 C22_2 H22_2 120.6 . . ?
C24_2 C23_2 C22_2 120.6(15) . . ?
C24_2 C23_2 H23_2 119.7 . . ?
C22_2 C23_2 H23_2 119.7 . . ?
C23_2 C24_2 C25_2 122.0(16) . . ?
C23_2 C24_2 F28_2 118.9(13) . . ?
C25_2 C24_2 F28_2 119.0(13) . . ?
C24_2 C25_2 C26_2 118.6(15) . . ?
C24_2 C25_2 H25_2 120.7 . . ?
C26_2 C25_2 H25_2 120.7 . . ?
C25_2 C26_2 C21_2 120.6(14) . . ?
C25_2 C26_2 H26_2 119.7 . . ?
C21_2 C26_2 H26_2 119.7 . . ?
C32_2 C31_2 C36_2 117.0(11) . . ?
C32_2 C31_2 C12_2 121.2(11) . . ?
C36_2 C31_2 C12_2 121.5(11) . . ?
C31_2 C32_2 C33_2 122.5(12) . . ?
C31_2 C32_2 H32_2 118.7 . . ?
C33_2 C32_2 H32_2 118.7 . . ?
C34_2 C33_2 C32_2 119.4(12) . . ?
C34_2 C33_2 H33_2 120.3 . . ?
C32_2 C33_2 H33_2 120.3 . . ?
C33_2 C34_2 O38_2 124.3(12) . . ?
C33_2 C34_2 C35_2 118.9(12) . . ?
O38_2 C34_2 C35_2 116.8(11) . . ?
C34_2 C35_2 C36_2 120.7(12) . . ?
C34_2 C35_2 H35_2 119.6 . . ?
C36_2 C35_2 H35_2 119.6 . . ?
C31_2 C36_2 C35_2 121.5(12) . . ?
C31_2 C36_2 H36_2 119.3 . . ?
C35_2 C36_2 H36_2 119.3 . . ?
C34_2 O38_2 C38_2 117.3(12) . . ?
O38_2 C38_2 H38A_2 109.5 . . ?
O38_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
O38_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C46_2 C41_2 C42_2 116.3(11) . . ?
C46_2 C41_2 C20_2 123.0(11) . . ?
C42_2 C41_2 C20_2 120.7(10) . . ?
C43_2 C42_2 C41_2 121.5(12) . . ?
C43_2 C42_2 H42_2 119.3 . . ?
C41_2 C42_2 H42_2 119.3 . . ?
C44_2 C43_2 C42_2 121.1(13) . . ?
C44_2 C43_2 H43_2 119.5 . . ?
C42_2 C43_2 H43_2 119.5 . . ?
C43_2 C44_2 O48_2 125.3(11) . . ?
C43_2 C44_2 C45_2 118.6(12) . . ?
O48_2 C44_2 C45_2 116.0(11) . . ?
C46_2 C45_2 C44_2 119.5(12) . . ?
C46_2 C45_2 H45_2 120.3 . . ?
C44_2 C45_2 H45_2 120.3 . . ?
C45_2 C46_2 C41_2 123.0(12) . . ?
C45_2 C46_2 H46_2 118.5 . . ?
C41_2 C46_2 H46_2 118.5 . . ?
C44_2 O48_2 C48_2 119.2(12) . . ?
O48_2 C48_2 H48A_2 109.5 . . ?
O48_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
O48_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C52_2 C51_2 C56_2 121.3(13) . . ?
C52_2 C51_2 N2_2 119.0(11) . . ?
C56_2 C51_2 N2_2 119.6(10) . . ?
C51_2 C52_2 C53_2 119.1(13) . . ?
C51_2 C52_2 C57_2 120.7(12) . . ?
C53_2 C52_2 C57_2 119.8(13) . . ?
C54_2 C53_2 C52_2 120.2(14) . . ?
C54_2 C53_2 H53_2 119.9 . . ?
C52_2 C53_2 H53_2 119.9 . . ?
C55_2 C54_2 C53_2 119.7(15) . . ?
C55_2 C54_2 H54_2 120.1 . . ?
C53_2 C54_2 H54_2 120.1 . . ?
C54_2 C55_2 C56_2 121.6(14) . . ?
C54_2 C55_2 H55_2 119.2 . . ?
C56_2 C55_2 H55_2 119.2 . . ?
C55_2 C56_2 C51_2 118.0(12) . . ?
C55_2 C56_2 C59_2 121.7(13) . . ?
C51_2 C56_2 C59_2 120.2(12) . . ?
C52_2 C57_2 H57A_2 109.5 . . ?
C52_2 C57_2 H57B_2 109.5 . . ?
H57A_2 C57_2 H57B_2 109.5 . . ?
C52_2 C57_2 H57C_2 109.5 . . ?
H57A_2 C57_2 H57C_2 109.5 . . ?
H57B_2 C57_2 H57C_2 109.5 . . ?
C56_2 C59_2 H59A_2 109.5 . . ?
C56_2 C59_2 H59B_2 109.5 . . ?
H59A_2 C59_2 H59B_2 109.5 . . ?
C56_2 C59_2 H59C_2 109.5 . . ?
H59A_2 C59_2 H59C_2 109.5 . . ?
H59B_2 C59_2 H59C_2 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?

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
N3_1 C1_1 N2_1 C51_1 6.8(19) . . . . ?
Au1_1 C1_1 N2_1 C51_1 178.8(9) . . . . ?
N2_1 C1_1 N3_1 C16_1 -171.8(11) . . . . ?
Au1_1 C1_1 N3_1 C16_1 16.2(18) . . . . ?
C20_1 C11_1 C12_1 C13_1 -3.2(18) . . . . ?
C21_1 C11_1 C12_1 C13_1 172.3(13) . . . . ?
C20_1 C11_1 C12_1 C31_1 179.3(13) . . . . ?
C21_1 C11_1 C12_1 C31_1 -5(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 -172.7(15) . . . . ?
C31_1 C12_1 C13_1 C14_1 5(2) . . . . ?
C11_1 C12_1 C13_1 C19_1 4.1(17) . . . . ?
C31_1 C12_1 C13_1 C19_1 -178.3(13) . . . . ?
C12_1 C13_1 C14_1 C15_1 177.3(15) . . . . ?
C19_1 C13_1 C14_1 C15_1 1(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 2(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 -4(3) . . . . ?
C14_1 C15_1 C16_1 N3_1 -179.9(14) . . . . ?
C1_1 N3_1 C16_1 C17_1 47.9(19) . . . . ?
C1_1 N3_1 C16_1 C15_1 -135.5(14) . . . . ?
C15_1 C16_1 C17_1 C18_1 2(3) . . . . ?
N3_1 C16_1 C17_1 C18_1 178.2(14) . . . . ?
C16_1 C17_1 C18_1 C19_1 0(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -173.8(16) . . . . ?
C17_1 C18_1 C19_1 C13_1 1(3) . . . . ?
C14_1 C13_1 C19_1 C18_1 -2(3) . . . . ?
C12_1 C13_1 C19_1 C18_1 -179.0(15) . . . . ?
C14_1 C13_1 C19_1 C20_1 173.3(14) . . . . ?
C12_1 C13_1 C19_1 C20_1 -3.6(16) . . . . ?
C18_1 C19_1 C20_1 C11_1 177.1(15) . . . . ?
C13_1 C19_1 C20_1 C11_1 1.7(17) . . . . ?
C18_1 C19_1 C20_1 C41_1 -8(2) . . . . ?
C13_1 C19_1 C20_1 C41_1 176.2(13) . . . . ?
C12_1 C11_1 C20_1 C19_1 0.8(18) . . . . ?
C21_1 C11_1 C20_1 C19_1 -174.7(13) . . . . ?
C12_1 C11_1 C20_1 C41_1 -173.6(13) . . . . ?
C21_1 C11_1 C20_1 C41_1 11(2) . . . . ?
C12_1 C11_1 C21_1 C22_1 60(2) . . . . ?
C20_1 C11_1 C21_1 C22_1 -124.8(17) . . . . ?
C12_1 C11_1 C21_1 C26_1 -112.1(17) . . . . ?
C20_1 C11_1 C21_1 C26_1 63(2) . . . . ?
C26_1 C21_1 C22_1 C23_1 -2(3) . . . . ?
C11_1 C21_1 C22_1 C23_1 -174.2(16) . . . . ?
C21_1 C22_1 C23_1 C24_1 4(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 -5(3) . . . . ?
C22_1 C23_1 C24_1 F28_1 178.8(16) . . . . ?
C23_1 C24_1 C25_1 C26_1 5(3) . . . . ?
F28_1 C24_1 C25_1 C26_1 -179.5(16) . . . . ?
C22_1 C21_1 C26_1 C25_1 1(2) . . . . ?
C11_1 C21_1 C26_1 C25_1 173.6(14) . . . . ?
C24_1 C25_1 C26_1 C21_1 -2(3) . . . . ?
C11_1 C12_1 C31_1 C32_1 59(2) . . . . ?
C13_1 C12_1 C31_1 C32_1 -118.4(17) . . . . ?
C11_1 C12_1 C31_1 C36_1 -121.5(17) . . . . ?
C13_1 C12_1 C31_1 C36_1 61(2) . . . . ?
C36_1 C31_1 C32_1 C33_1 -2(3) . . . . ?
C12_1 C31_1 C32_1 C33_1 177.8(15) . . . . ?
C31_1 C32_1 C33_1 C34_1 0(3) . . . . ?
C32_1 C33_1 C34_1 C35_1 3(3) . . . . ?
C32_1 C33_1 C34_1 O38_1 -178.4(16) . . . . ?
C33_1 C34_1 C35_1 C36_1 -4(3) . . . . ?
O38_1 C34_1 C35_1 C36_1 177.6(14) . . . . ?
C34_1 C35_1 C36_1 C31_1 2(2) . . . . ?
C32_1 C31_1 C36_1 C35_1 1(2) . . . . ?
C12_1 C31_1 C36_1 C35_1 -178.5(14) . . . . ?
C35_1 C34_1 O38_1 C38_1 179.6(18) . . . . ?
C33_1 C34_1 O38_1 C38_1 1(3) . . . . ?
C19_1 C20_1 C41_1 C42_1 -108.9(18) . . . . ?
C11_1 C20_1 C41_1 C42_1 65(2) . . . . ?
C19_1 C20_1 C41_1 C46_1 66(2) . . . . ?
C11_1 C20_1 C41_1 C46_1 -120.1(17) . . . . ?
C46_1 C41_1 C42_1 C43_1 2(2) . . . . ?
C20_1 C41_1 C42_1 C43_1 177.8(14) . . . . ?
C41_1 C42_1 C43_1 C44_1 1(3) . . . . ?
C42_1 C43_1 C44_1 C45_1 -5(2) . . . . ?
C42_1 C43_1 C44_1 O48_1 -179.4(15) . . . . ?
C43_1 C44_1 C45_1 C46_1 6(3) . . . . ?
O48_1 C44_1 C45_1 C46_1 -179.0(16) . . . . ?
C44_1 C45_1 C46_1 C41_1 -3(3) . . . . ?
C42_1 C41_1 C46_1 C45_1 -1(2) . . . . ?
C20_1 C41_1 C46_1 C45_1 -176.7(15) . . . . ?
C43_1 C44_1 O48_1 C48_1 -9(2) . . . . ?
C45_1 C44_1 O48_1 C48_1 176.4(16) . . . . ?
C1_1 N2_1 C51_1 C56_1 72.4(19) . . . . ?
C1_1 N2_1 C51_1 C52_1 -112.8(16) . . . . ?
C56_1 C51_1 C52_1 C53_1 -3(2) . . . . ?
N2_1 C51_1 C52_1 C53_1 -177.8(13) . . . . ?
C56_1 C51_1 C52_1 C57_1 176.1(14) . . . . ?
N2_1 C51_1 C52_1 C57_1 2(2) . . . . ?
C51_1 C52_1 C53_1 C54_1 1(2) . . . . ?
C57_1 C52_1 C53_1 C54_1 -178.5(16) . . . . ?
C52_1 C53_1 C54_1 C55_1 2(3) . . . . ?
C53_1 C54_1 C55_1 C56_1 -3(3) . . . . ?
C54_1 C55_1 C56_1 C51_1 0(2) . . . . ?
C54_1 C55_1 C56_1 C59_1 177.7(16) . . . . ?
C52_1 C51_1 C56_1 C55_1 3(2) . . . . ?
N2_1 C51_1 C56_1 C55_1 177.3(13) . . . . ?
C52_1 C51_1 C56_1 C59_1 -174.6(15) . . . . ?
N2_1 C51_1 C56_1 C59_1 0(2) . . . . ?
N3_2 C1_2 N2_2 C51_2 1(2) . . . . ?
Au1_2 C1_2 N2_2 C51_2 176.9(10) . . . . ?
N2_2 C1_2 N3_2 C16_2 -178.9(12) . . . . ?
Au1_2 C1_2 N3_2 C16_2 5(2) . . . . ?
C20_2 C11_2 C12_2 C13_2 1.3(18) . . . . ?
C21_2 C11_2 C12_2 C13_2 177.7(14) . . . . ?
C20_2 C11_2 C12_2 C31_2 -179.3(14) . . . . ?
C21_2 C11_2 C12_2 C31_2 -3(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 170.8(15) . . . . ?
C31_2 C12_2 C13_2 C14_2 -9(2) . . . . ?
C11_2 C12_2 C13_2 C19_2 -2.2(17) . . . . ?
C31_2 C12_2 C13_2 C19_2 178.4(12) . . . . ?
C12_2 C13_2 C14_2 C15_2 179.3(16) . . . . ?
C19_2 C13_2 C14_2 C15_2 -9(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 2(3) . . . . ?
C14_2 C15_2 C16_2 N3_2 -179.8(15) . . . . ?
C1_2 N3_2 C16_2 C17_2 46(2) . . . . ?
C1_2 N3_2 C16_2 C15_2 -132.8(15) . . . . ?
C15_2 C16_2 C17_2 C18_2 6(3) . . . . ?
N3_2 C16_2 C17_2 C18_2 -173.0(14) . . . . ?
C16_2 C17_2 C18_2 C19_2 -2(3) . . . . ?
C17_2 C18_2 C19_2 C20_2 178.8(15) . . . . ?
C17_2 C18_2 C19_2 C13_2 -11(3) . . . . ?
C14_2 C13_2 C19_2 C18_2 18(3) . . . . ?
C12_2 C13_2 C19_2 C18_2 -169.2(15) . . . . ?
C14_2 C13_2 C19_2 C20_2 -170.8(14) . . . . ?
C12_2 C13_2 C19_2 C20_2 2.3(16) . . . . ?
C18_2 C19_2 C20_2 C11_2 170.0(15) . . . . ?
C13_2 C19_2 C20_2 C11_2 -1.6(16) . . . . ?
C18_2 C19_2 C20_2 C41_2 -9(2) . . . . ?
C13_2 C19_2 C20_2 C41_2 179.1(13) . . . . ?
C12_2 C11_2 C20_2 C19_2 0.3(17) . . . . ?
C21_2 C11_2 C20_2 C19_2 -176.3(13) . . . . ?
C12_2 C11_2 C20_2 C41_2 179.6(13) . . . . ?
C21_2 C11_2 C20_2 C41_2 3(2) . . . . ?
C12_2 C11_2 C21_2 C26_2 129.7(17) . . . . ?
C20_2 C11_2 C21_2 C26_2 -54(2) . . . . ?
C12_2 C11_2 C21_2 C22_2 -50(2) . . . . ?
C20_2 C11_2 C21_2 C22_2 125.8(16) . . . . ?
C26_2 C21_2 C22_2 C23_2 3(2) . . . . ?
C11_2 C21_2 C22_2 C23_2 -176.9(14) . . . . ?
C21_2 C22_2 C23_2 C24_2 -2(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 0(3) . . . . ?
C22_2 C23_2 C24_2 F28_2 178.6(15) . . . . ?
C23_2 C24_2 C25_2 C26_2 2(3) . . . . ?
F28_2 C24_2 C25_2 C26_2 -177.3(15) . . . . ?
C24_2 C25_2 C26_2 C21_2 0(3) . . . . ?
C22_2 C21_2 C26_2 C25_2 -2(2) . . . . ?
C11_2 C21_2 C26_2 C25_2 178.2(14) . . . . ?
C11_2 C12_2 C31_2 C32_2 122.4(18) . . . . ?
C13_2 C12_2 C31_2 C32_2 -58(2) . . . . ?
C11_2 C12_2 C31_2 C36_2 -51(2) . . . . ?
C13_2 C12_2 C31_2 C36_2 128.0(16) . . . . ?
C36_2 C31_2 C32_2 C33_2 -2(2) . . . . ?
C12_2 C31_2 C32_2 C33_2 -176.5(15) . . . . ?
C31_2 C32_2 C33_2 C34_2 3(3) . . . . ?
C32_2 C33_2 C34_2 O38_2 179.1(16) . . . . ?
C32_2 C33_2 C34_2 C35_2 -2(2) . . . . ?
C33_2 C34_2 C35_2 C36_2 2(2) . . . . ?
O38_2 C34_2 C35_2 C36_2 -179.6(14) . . . . ?
C32_2 C31_2 C36_2 C35_2 2(2) . . . . ?
C12_2 C31_2 C36_2 C35_2 175.8(14) . . . . ?
C34_2 C35_2 C36_2 C31_2 -2(3) . . . . ?
C33_2 C34_2 O38_2 C38_2 -4(3) . . . . ?
C35_2 C34_2 O38_2 C38_2 177.1(16) . . . . ?
C19_2 C20_2 C41_2 C46_2 134.1(16) . . . . ?
C11_2 C20_2 C41_2 C46_2 -45(2) . . . . ?
C19_2 C20_2 C41_2 C42_2 -44(2) . . . . ?
C11_2 C20_2 C41_2 C42_2 137.2(16) . . . . ?
C46_2 C41_2 C42_2 C43_2 3(2) . . . . ?
C20_2 C41_2 C42_2 C43_2 -179.2(15) . . . . ?
C41_2 C42_2 C43_2 C44_2 -1(3) . . . . ?
C42_2 C43_2 C44_2 O48_2 -178.6(17) . . . . ?
C42_2 C43_2 C44_2 C45_2 -1(3) . . . . ?
C43_2 C44_2 C45_2 C46_2 1(3) . . . . ?
O48_2 C44_2 C45_2 C46_2 178.6(15) . . . . ?
C44_2 C45_2 C46_2 C41_2 1(3) . . . . ?
C42_2 C41_2 C46_2 C45_2 -3(2) . . . . ?
C20_2 C41_2 C46_2 C45_2 178.9(14) . . . . ?
C43_2 C44_2 O48_2 C48_2 -7(3) . . . . ?
C45_2 C44_2 O48_2 C48_2 175.3(18) . . . . ?
C1_2 N2_2 C51_2 C52_2 -89.7(19) . . . . ?
C1_2 N2_2 C51_2 C56_2 92.5(18) . . . . ?
C56_2 C51_2 C52_2 C53_2 1(2) . . . . ?
N2_2 C51_2 C52_2 C53_2 -177.0(15) . . . . ?
C56_2 C51_2 C52_2 C57_2 173.6(16) . . . . ?
N2_2 C51_2 C52_2 C57_2 -4(2) . . . . ?
C51_2 C52_2 C53_2 C54_2 -1(3) . . . . ?
C57_2 C52_2 C53_2 C54_2 -173.5(17) . . . . ?
C52_2 C53_2 C54_2 C55_2 -1(3) . . . . ?
C53_2 C54_2 C55_2 C56_2 2(3) . . . . ?
C54_2 C55_2 C56_2 C51_2 -2(3) . . . . ?
C54_2 C55_2 C56_2 C59_2 174.8(17) . . . . ?
C52_2 C51_2 C56_2 C55_2 0(2) . . . . ?
N2_2 C51_2 C56_2 C55_2 178.0(14) . . . . ?
C52_2 C51_2 C56_2 C59_2 -176.1(16) . . . . ?
N2_2 C51_2 C56_2 C59_2 2(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?

_refine_diff_density_max         1.825
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.151


# start Validation Reply Form
_vrf_THETM01_mad22               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 0.94 A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In 
order to compensate for the lack of information we used all possible 
local symmetry restraints (SHELX SAME command) and rigid bond 
restraints (SHELX RIGU command) for all atoms. 
;
####################################################################### 
# 
# 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_mad2
_database_code_depnum_ccdc_archive 'CCDC 2449314'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 Au Cl F N O2'
_chemical_formula_weight         691.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9318(6)
_cell_length_b                   13.3667(6)
_cell_length_c                   15.7531(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.4578(12)
_cell_angle_gamma                90
_cell_volume                     2551.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4307
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.74

_exptl_crystal_description       stick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    5.908
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7486
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39986
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_full        25.056
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4513
_reflns_number_gt                3213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4513
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.09220(2) 0.56957(2) 0.57876(2) 0.02971(9) Uani 1 1 d . . . . .
Cl1 Cl -0.02824(14) 0.55571(15) 0.65190(11) 0.0459(5) Uani 1 1 d . . . . .
C1 C 0.2017(5) 0.5788(5) 0.5223(4) 0.0305(16) Uani 1 1 d . . . . .
N2 N 0.2694(4) 0.5824(4) 0.4903(3) 0.0291(13) Uani 1 1 d . . . . .
C11 C 0.3455(5) 0.5750(5) 0.4444(4) 0.0273(15) Uani 1 1 d . . . . .
C12 C 0.4303(5) 0.6468(5) 0.4670(4) 0.0236(15) Uani 1 1 d . . . . .
C13 C 0.4499(5) 0.7260(5) 0.5291(4) 0.0265(15) Uani 1 1 d . . . . .
C14 C 0.5504(5) 0.7712(4) 0.5342(4) 0.0238(15) Uani 1 1 d . . . . .
C15 C 0.5939(5) 0.7248(5) 0.4742(4) 0.0276(15) Uani 1 1 d . . . . .
C16 C 0.5225(5) 0.6465(4) 0.4298(4) 0.0242(15) Uani 1 1 d . . . . .
C17 C 0.5318(5) 0.5879(5) 0.3613(4) 0.0350(17) Uani 1 1 d . . . . .
H17 H 0.592397 0.604103 0.342970 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4665(6) 0.5081(5) 0.3140(4) 0.0379(18) Uani 1 1 d . . . . .
H18 H 0.487585 0.479295 0.267290 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3754(6) 0.4660(5) 0.3267(4) 0.0358(18) Uani 1 1 d . . . . .
H19 H 0.345818 0.408769 0.290674 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3211(5) 0.4951(5) 0.3843(4) 0.0337(17) Uani 1 1 d . . . . .
H20 H 0.259373 0.455456 0.382462 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3760(5) 0.7604(4) 0.5780(4) 0.0238(15) Uani 1 1 d . . . . .
C22 C 0.2767(5) 0.8068(4) 0.5306(4) 0.0294(16) Uani 1 1 d . . . . .
H22 H 0.258873 0.821003 0.468023 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2024(6) 0.8331(5) 0.5732(5) 0.0394(18) Uani 1 1 d . . . . .
H23 H 0.134728 0.865045 0.539858 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2281(6) 0.8121(5) 0.6646(5) 0.0376(18) Uani 1 1 d . . . . .
C25 C 0.3280(6) 0.7696(5) 0.7135(5) 0.0374(18) Uani 1 1 d . . . . .
H25 H 0.346492 0.757740 0.776488 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4022(6) 0.7440(5) 0.6710(4) 0.0324(16) Uani 1 1 d . . . . .
H26 H 0.471239 0.715024 0.705414 0.039 Uiso 1 1 calc R U . . .
O28 O 0.1605(4) 0.8337(4) 0.7127(3) 0.0547(15) Uani 1 1 d . . . . .
C28 C 0.0519(6) 0.8692(6) 0.6640(6) 0.070(3) Uani 1 1 d . . . . .
H28A H 0.010056 0.873880 0.705036 0.105 Uiso 1 1 calc R U . . .
H28B H 0.014787 0.822661 0.614643 0.105 Uiso 1 1 calc R U . . .
H28C H 0.056261 0.935420 0.638729 0.105 Uiso 1 1 calc R U . . .
C31 C 0.6037(5) 0.8554(5) 0.5951(4) 0.0281(16) Uani 1 1 d . . . . .
C32 C 0.7136(6) 0.8538(5) 0.6499(4) 0.0340(17) Uani 1 1 d . . . . .
C33 C 0.7681(5) 0.9340(6) 0.7009(4) 0.0415(18) Uani 1 1 d . . . . .
H33 H 0.843913 0.929511 0.737641 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7096(6) 1.0207(5) 0.6972(4) 0.0400(18) Uani 1 1 d . . . . .
H34 H 0.745959 1.077757 0.730182 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5989(5) 1.0258(5) 0.6462(4) 0.0309(16) Uani 1 1 d . . . . .
H35 H 0.558776 1.085688 0.644839 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5469(5) 0.9439(5) 0.5975(4) 0.0281(16) Uani 1 1 d . . . . .
H36 H 0.469909 0.947292 0.564299 0.034 Uiso 1 1 calc R U . . .
F37 F 0.7718(3) 0.7678(3) 0.6550(3) 0.0519(11) Uani 1 1 d . . . . .
C41 C 0.6901(5) 0.7582(5) 0.4519(4) 0.0268(15) Uani 1 1 d . . . . .
C42 C 0.7715(5) 0.6913(5) 0.4465(4) 0.0335(17) Uani 1 1 d . . . . .
H42 H 0.766984 0.622881 0.461273 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8566(5) 0.7219(5) 0.4208(4) 0.0355(17) Uani 1 1 d . . . . .
H43 H 0.908919 0.674323 0.416236 0.043 Uiso 1 1 calc R U . . .
C44 C 0.8679(5) 0.8211(5) 0.4012(4) 0.0302(16) Uani 1 1 d . . . . .
C45 C 0.7918(5) 0.8888(5) 0.4092(4) 0.0363(18) Uani 1 1 d . . . . .
H45 H 0.799518 0.957698 0.397751 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7045(5) 0.8580(5) 0.4337(4) 0.0320(16) Uani 1 1 d . . . . .
H46 H 0.652726 0.906235 0.438289 0.038 Uiso 1 1 calc R U . . .
O48 O 0.9517(4) 0.8591(3) 0.3775(3) 0.0460(13) Uani 1 1 d . . . . .
C48 C 1.0139(5) 0.7897(5) 0.3459(4) 0.0431(19) Uani 1 1 d . . . . .
H48A H 1.062882 0.826299 0.321457 0.065 Uiso 1 1 calc R U . . .
H48B H 0.963453 0.747745 0.298346 0.065 Uiso 1 1 calc R U . . .
H48C H 1.058076 0.747366 0.396373 0.065 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 C1 1.921(7) . ?
Au1 Cl1 2.2455(16) . ?
Au1 Au1 3.3417(5) 3_566 ?
C1 N2 1.154(7) . ?
N2 C11 1.414(7) . ?
C11 C20 1.389(8) . ?
C11 C12 1.407(8) . ?
C12 C13 1.402(8) . ?
C12 C16 1.502(8) . ?
C13 C14 1.410(8) . ?
C13 C21 1.494(8) . ?
C14 C15 1.403(8) . ?
C14 C31 1.483(8) . ?
C15 C16 1.410(8) . ?
C15 C41 1.474(8) . ?
C16 C17 1.371(8) . ?
C17 C18 1.403(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C26 1.402(8) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 O28 1.373(7) . ?
C24 C25 1.374(9) . ?
C25 C26 1.390(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.426(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.381(8) . ?
C31 C36 1.400(8) . ?
C32 F37 1.361(7) . ?
C32 C33 1.378(9) . ?
C33 C34 1.374(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(8) . ?
C41 C42 1.405(8) . ?
C42 C43 1.362(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(8) . ?
C43 H43 0.9500 . ?
C44 O48 1.362(7) . ?
C44 C45 1.375(8) . ?
C45 C46 1.377(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O48 C48 1.426(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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 176.74(18) . . ?
C1 Au1 Au1 98.18(18) . 3_566 ?
Cl1 Au1 Au1 83.81(5) . 3_566 ?
N2 C1 Au1 178.0(6) . . ?
C1 N2 C11 172.2(6) . . ?
C20 C11 C12 131.9(6) . . ?
C20 C11 N2 111.7(5) . . ?
C12 C11 N2 116.4(6) . . ?
C13 C12 C11 128.8(6) . . ?
C13 C12 C16 107.4(5) . . ?
C11 C12 C16 123.7(6) . . ?
C12 C13 C14 107.6(5) . . ?
C12 C13 C21 126.8(5) . . ?
C14 C13 C21 125.5(6) . . ?
C15 C14 C13 110.5(5) . . ?
C15 C14 C31 124.5(5) . . ?
C13 C14 C31 125.0(6) . . ?
C14 C15 C16 108.4(5) . . ?
C14 C15 C41 126.7(6) . . ?
C16 C15 C41 124.6(6) . . ?
C17 C16 C15 126.3(6) . . ?
C17 C16 C12 127.5(6) . . ?
C15 C16 C12 106.0(5) . . ?
C16 C17 C18 130.6(6) . . ?
C16 C17 H17 114.7 . . ?
C18 C17 H17 114.7 . . ?
C19 C18 C17 128.1(6) . . ?
C19 C18 H18 115.9 . . ?
C17 C18 H18 115.9 . . ?
C18 C19 C20 129.4(6) . . ?
C18 C19 H19 115.3 . . ?
C20 C19 H19 115.3 . . ?
C19 C20 C11 128.1(6) . . ?
C19 C20 H20 115.9 . . ?
C11 C20 H20 115.9 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 C13 120.0(5) . . ?
C26 C21 C13 121.8(6) . . ?
C21 C22 C23 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
O28 C24 C25 115.7(6) . . ?
O28 C24 C23 124.2(7) . . ?
C25 C24 C23 120.1(6) . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C24 O28 C28 118.1(6) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 115.6(6) . . ?
C32 C31 C14 122.4(6) . . ?
C36 C31 C14 121.9(6) . . ?
F37 C32 C33 117.5(6) . . ?
F37 C32 C31 118.5(6) . . ?
C33 C32 C31 123.9(6) . . ?
C34 C33 C32 118.0(6) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 122.0(6) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C46 C41 C42 116.2(6) . . ?
C46 C41 C15 121.6(6) . . ?
C42 C41 C15 122.2(6) . . ?
C43 C42 C41 121.7(6) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
O48 C44 C45 116.3(6) . . ?
O48 C44 C43 125.2(6) . . ?
C45 C44 C43 118.4(6) . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 121.7(6) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C44 O48 C48 116.9(5) . . ?
O48 C48 H48A 109.5 . . ?
O48 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O48 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C20 C11 C12 C13 -179.9(7) . . . . ?
N2 C11 C12 C13 -0.3(9) . . . . ?
C20 C11 C12 C16 -3.7(11) . . . . ?
N2 C11 C12 C16 175.8(5) . . . . ?
C11 C12 C13 C14 174.5(6) . . . . ?
C16 C12 C13 C14 -2.2(7) . . . . ?
C11 C12 C13 C21 -8.3(10) . . . . ?
C16 C12 C13 C21 175.0(5) . . . . ?
C12 C13 C14 C15 2.1(7) . . . . ?
C21 C13 C14 C15 -175.2(5) . . . . ?
C12 C13 C14 C31 -177.3(6) . . . . ?
C21 C13 C14 C31 5.4(10) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C31 C14 C15 C16 178.3(6) . . . . ?
C13 C14 C15 C41 172.1(6) . . . . ?
C31 C14 C15 C41 -8.5(10) . . . . ?
C14 C15 C16 C17 175.0(6) . . . . ?
C41 C15 C16 C17 1.7(10) . . . . ?
C14 C15 C16 C12 -0.3(6) . . . . ?
C41 C15 C16 C12 -173.6(5) . . . . ?
C13 C12 C16 C17 -173.7(6) . . . . ?
C11 C12 C16 C17 9.5(10) . . . . ?
C13 C12 C16 C15 1.5(7) . . . . ?
C11 C12 C16 C15 -175.4(6) . . . . ?
C15 C16 C17 C18 179.0(7) . . . . ?
C12 C16 C17 C18 -6.7(11) . . . . ?
C16 C17 C18 C19 -1.8(12) . . . . ?
C17 C18 C19 C20 4.7(12) . . . . ?
C18 C19 C20 C11 -0.1(12) . . . . ?
C12 C11 C20 C19 -1.9(12) . . . . ?
N2 C11 C20 C19 178.6(6) . . . . ?
C12 C13 C21 C22 -69.3(8) . . . . ?
C14 C13 C21 C22 107.4(7) . . . . ?
C12 C13 C21 C26 108.3(7) . . . . ?
C14 C13 C21 C26 -74.9(8) . . . . ?
C26 C21 C22 C23 -2.5(9) . . . . ?
C13 C21 C22 C23 175.2(6) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C22 C23 C24 O28 -179.3(6) . . . . ?
C22 C23 C24 C25 2.7(10) . . . . ?
O28 C24 C25 C26 179.4(6) . . . . ?
C23 C24 C25 C26 -2.4(10) . . . . ?
C24 C25 C26 C21 -0.4(10) . . . . ?
C22 C21 C26 C25 2.8(9) . . . . ?
C13 C21 C26 C25 -174.9(6) . . . . ?
C25 C24 O28 C28 -174.3(6) . . . . ?
C23 C24 O28 C28 7.7(10) . . . . ?
C15 C14 C31 C32 -48.9(9) . . . . ?
C13 C14 C31 C32 130.4(7) . . . . ?
C15 C14 C31 C36 127.9(6) . . . . ?
C13 C14 C31 C36 -52.8(9) . . . . ?
C36 C31 C32 F37 176.0(5) . . . . ?
C14 C31 C32 F37 -7.0(9) . . . . ?
C36 C31 C32 C33 -3.1(10) . . . . ?
C14 C31 C32 C33 173.9(6) . . . . ?
F37 C32 C33 C34 -179.1(6) . . . . ?
C31 C32 C33 C34 0.1(11) . . . . ?
C32 C33 C34 C35 2.1(10) . . . . ?
C33 C34 C35 C36 -1.1(10) . . . . ?
C34 C35 C36 C31 -2.3(10) . . . . ?
C32 C31 C36 C35 4.2(9) . . . . ?
C14 C31 C36 C35 -172.8(6) . . . . ?
C14 C15 C41 C46 -44.8(9) . . . . ?
C16 C15 C41 C46 127.3(7) . . . . ?
C14 C15 C41 C42 136.0(7) . . . . ?
C16 C15 C41 C42 -51.9(9) . . . . ?
C46 C41 C42 C43 -3.0(9) . . . . ?
C15 C41 C42 C43 176.1(6) . . . . ?
C41 C42 C43 C44 1.8(10) . . . . ?
C42 C43 C44 O48 178.1(6) . . . . ?
C42 C43 C44 C45 0.7(10) . . . . ?
O48 C44 C45 C46 -179.4(6) . . . . ?
C43 C44 C45 C46 -1.8(10) . . . . ?
C44 C45 C46 C41 0.5(10) . . . . ?
C42 C41 C46 C45 1.9(9) . . . . ?
C15 C41 C46 C45 -177.3(6) . . . . ?
C45 C44 O48 C48 -164.0(6) . . . . ?
C43 C44 O48 C48 18.5(9) . . . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_mad6
_database_code_depnum_ccdc_archive 'CCDC 2449316'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35.50 H34 Au Cl2 F N2 O2'
_chemical_formula_weight         807.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.5430(2)
_cell_length_b                   9.5430(2)
_cell_length_c                   70.4724(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6417.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.25

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    4.792
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67172
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_theta_min         1.156
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7332
_reflns_number_gt                6551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.3141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2286 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.019(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7332
_refine_ls_number_parameters     410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.53661(3) 1.08492(3) 0.25107(2) 0.03348(11) Uani 1 1 d . . . . .
Cl1 Cl 0.5160(3) 1.2686(2) 0.27160(4) 0.0480(6) Uani 1 1 d . . . . .
C1 C 0.3105(7) 0.6591(8) 0.32733(11) 0.0270(16) Uani 1 1 d . . . . .
C2 C 0.4382(7) 0.6071(7) 0.31967(12) 0.0262(17) Uani 1 1 d . . . . .
C3 C 0.4461(8) 0.6501(8) 0.30065(11) 0.0272(16) Uani 1 1 d . . . . .
C4 C 0.5506(8) 0.6128(8) 0.28788(12) 0.0315(18) Uani 1 1 d . . . . .
H4 H 0.615492 0.545344 0.292461 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5751(9) 0.6585(9) 0.26950(12) 0.0340(18) Uani 1 1 d . . . . .
H5 H 0.653130 0.617593 0.263221 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4996(8) 0.7567(8) 0.25915(11) 0.0259(17) Uani 1 1 d . . . . .
C7 C 0.3743(8) 0.8222(8) 0.26360(12) 0.0281(16) Uani 1 1 d . . . . .
H7 H 0.337841 0.882954 0.254132 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2946(8) 0.8110(8) 0.28012(11) 0.0279(16) Uani 1 1 d . . . . .
H8 H 0.209660 0.862969 0.280045 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3197(7) 0.7361(7) 0.29663(12) 0.0282(17) Uani 1 1 d . . . . .
C10 C 0.2373(7) 0.7354(8) 0.31305(12) 0.0289(17) Uani 1 1 d . . . . .
C11 C 0.5399(8) 0.5162(8) 0.32995(11) 0.0262(16) Uani 1 1 d . . . . .
C12 C 0.6812(8) 0.5488(9) 0.33007(11) 0.0315(18) Uani 1 1 d . . . . .
H12 H 0.714167 0.627528 0.323127 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7745(8) 0.4674(10) 0.34025(13) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.871383 0.490243 0.340143 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7288(9) 0.3542(9) 0.35049(12) 0.0335(18) Uani 1 1 d . . . . .
C15 C 0.5888(10) 0.3223(10) 0.35081(14) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.556320 0.245148 0.358099 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4944(9) 0.4027(10) 0.34050(14) 0.0385(19) Uani 1 1 d . . . . .
H16 H 0.397617 0.379541 0.340701 0.046 Uiso 1 1 calc R U . . .
O18 O 0.8297(7) 0.2815(8) 0.36043(10) 0.0494(16) Uani 1 1 d . . . . .
C18 C 0.7796(10) 0.1738(11) 0.37300(15) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.859491 0.127723 0.379124 0.079 Uiso 1 1 calc R U . . .
H18B H 0.726106 0.104505 0.365725 0.079 Uiso 1 1 calc R U . . .
H18C H 0.719182 0.215696 0.382698 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1001(9) 0.8027(8) 0.31561(12) 0.0309(17) Uani 1 1 d . . . . .
C22 C -0.0100(9) 0.7899(9) 0.30303(13) 0.0341(19) Uani 1 1 d . . . . .
H22 H 0.003074 0.733669 0.292045 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1386(9) 0.8548(10) 0.30557(12) 0.0341(17) Uani 1 1 d . . . . .
H23 H -0.210237 0.844320 0.296317 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1621(9) 0.9343(9) 0.32147(14) 0.037(2) Uani 1 1 d . . . . .
C25 C -0.0536(9) 0.9531(11) 0.33457(14) 0.047(2) Uani 1 1 d . . . . .
H25 H -0.067144 1.011273 0.345351 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0708(9) 0.8879(9) 0.33180(14) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.142134 0.899449 0.341081 0.048 Uiso 1 1 calc R U . . .
O28 O -0.2845(7) 1.0024(7) 0.32584(11) 0.0507(18) Uani 1 1 d . . . . .
C28 C -0.3967(9) 0.9937(11) 0.31285(16) 0.054(3) Uani 1 1 d . . . . .
H28A H -0.477809 1.044300 0.317924 0.081 Uiso 1 1 calc R U . . .
H28B H -0.421617 0.895152 0.310862 0.081 Uiso 1 1 calc R U . . .
H28C H -0.368573 1.035563 0.300734 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2654(8) 0.6382(9) 0.34721(12) 0.0309(17) Uani 1 1 d . . . . .
C32 C 0.3462(9) 0.6892(9) 0.36208(13) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.429241 0.740412 0.359384 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3078(11) 0.6665(12) 0.38068(13) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.362593 0.702194 0.390846 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1871(10) 0.5903(11) 0.38411(13) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.1055(9) 0.5398(10) 0.36997(14) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.022538 0.488797 0.372732 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1456(9) 0.5640(10) 0.35148(12) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.089326 0.528784 0.341442 0.046 Uiso 1 1 calc R U . . .
F38 F 0.1489(7) 0.5668(8) 0.40244(8) 0.072(2) Uani 1 1 d . . . . .
N41 N 0.5586(7) 0.7889(7) 0.24077(9) 0.0311(16) Uani 1 1 d . . . . .
H41 H 0.592459 0.719829 0.233879 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5641(8) 0.9194(9) 0.23378(12) 0.0335(18) Uani 1 1 d . . . . .
N43 N 0.6022(8) 0.9353(8) 0.21552(10) 0.0400(16) Uani 1 1 d . . . . .
C44 C 0.6021(12) 1.0748(12) 0.20681(15) 0.057(3) Uani 1 1 d . . . . .
H44A H 0.546368 1.069878 0.194982 0.068 Uiso 1 1 calc R U . . .
H44B H 0.552925 1.139762 0.215512 0.068 Uiso 1 1 calc R U . . .
C45 C 0.7370(15) 1.1354(17) 0.2022(3) 0.120(7) Uani 1 1 d . . . . .
H45A H 0.723162 1.226050 0.195980 0.181 Uiso 1 1 calc R U . . .
H45B H 0.788036 1.072311 0.193723 0.181 Uiso 1 1 calc R U . . .
H45C H 0.790998 1.148849 0.213925 0.181 Uiso 1 1 calc R U . . .
C46 C 0.6337(12) 0.8178(11) 0.20248(13) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.584129 0.733214 0.207078 0.058 Uiso 1 1 calc R U . . .
H46B H 0.595433 0.840869 0.189797 0.058 Uiso 1 1 calc R U . . .
C47 C 0.7829(14) 0.7842(14) 0.2004(2) 0.078(4) Uani 1 1 d . . . . .
H47A H 0.793650 0.704064 0.191857 0.118 Uiso 1 1 calc R U . . .
H47B H 0.822156 0.760748 0.212878 0.118 Uiso 1 1 calc R U . . .
H47C H 0.832462 0.865348 0.195183 0.118 Uiso 1 1 calc R U . . .
C51 C 0.959(2) 1.056(2) 0.2426(3) 0.061(6) Uani 0.5 1 d D . P A -1
H51A H 0.949852 1.043605 0.228690 0.073 Uiso 0.5 1 calc R U P A -1
H51B H 0.896546 1.133532 0.246536 0.073 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 1.134(2) 1.0973(17) 0.2484(3) 0.066(4) Uani 0.5 1 d D . P A -1
Cl3 Cl 0.912(2) 0.900(2) 0.2544(3) 0.082(6) Uani 0.5 1 d D . P A -1


_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 C42 2.012(9) . ?
Au1 Cl1 2.282(2) . ?
C1 C2 1.423(10) . ?
C1 C10 1.425(11) . ?
C1 C31 1.479(12) . ?
C2 C3 1.404(11) . ?
C2 C11 1.489(11) . ?
C3 C4 1.390(11) . ?
C3 C9 1.486(10) . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(11) . ?
C6 N41 1.445(10) . ?
C7 C8 1.395(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(11) . ?
C10 C21 1.469(11) . ?
C11 C16 1.384(11) . ?
C11 C12 1.384(11) . ?
C12 C13 1.382(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(12) . ?
C14 O18 1.378(10) . ?
C15 C16 1.388(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O18 C18 1.439(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.380(13) . ?
C21 C26 1.429(12) . ?
C22 C23 1.387(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(13) . ?
C23 H23 0.9500 . ?
C24 O28 1.372(10) . ?
C24 C25 1.399(13) . ?
C25 C26 1.355(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.412(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.378(12) . ?
C31 C32 1.389(12) . ?
C32 C33 1.378(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.353(14) . ?
C34 F38 1.361(10) . ?
C35 C36 1.377(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N41 C42 1.340(10) . ?
N41 H41 0.8800 . ?
C42 N43 1.346(11) . ?
N43 C44 1.466(13) . ?
N43 C46 1.480(12) . ?
C44 C45 1.447(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.467(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 Cl2 1.765(19) . ?
C51 Cl3 1.77(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C42 Au1 Cl1 176.8(2) . . ?
C2 C1 C10 109.3(7) . . ?
C2 C1 C31 124.2(7) . . ?
C10 C1 C31 126.5(7) . . ?
C3 C2 C1 107.8(7) . . ?
C3 C2 C11 126.9(7) . . ?
C1 C2 C11 125.2(7) . . ?
C4 C3 C2 125.6(7) . . ?
C4 C3 C9 126.9(7) . . ?
C2 C3 C9 107.5(7) . . ?
C5 C4 C3 130.2(7) . . ?
C5 C4 H4 114.9 . . ?
C3 C4 H4 114.9 . . ?
C4 C5 C6 128.0(8) . . ?
C4 C5 H5 116.0 . . ?
C6 C5 H5 116.0 . . ?
C7 C6 C5 129.3(8) . . ?
C7 C6 N41 116.3(7) . . ?
C5 C6 N41 114.3(7) . . ?
C6 C7 C8 128.7(8) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 H7 115.6 . . ?
C9 C8 C7 130.2(7) . . ?
C9 C8 H8 114.9 . . ?
C7 C8 H8 114.9 . . ?
C8 C9 C10 126.8(7) . . ?
C8 C9 C3 125.8(7) . . ?
C10 C9 C3 107.2(7) . . ?
C9 C10 C1 108.1(6) . . ?
C9 C10 C21 126.9(7) . . ?
C1 C10 C21 125.0(7) . . ?
C16 C11 C12 118.6(8) . . ?
C16 C11 C2 120.9(6) . . ?
C12 C11 C2 120.4(7) . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 O18 124.2(8) . . ?
C13 C14 O18 116.2(7) . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.7(8) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 O18 C18 116.1(7) . . ?
O18 C18 H18A 109.5 . . ?
O18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O18 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 114.5(7) . . ?
C22 C21 C10 124.1(8) . . ?
C26 C21 C10 121.4(8) . . ?
C21 C22 C23 123.5(8) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 O28 125.8(8) . . ?
C23 C24 C25 119.3(8) . . ?
O28 C24 C25 114.9(8) . . ?
C26 C25 C24 119.7(9) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 123.2(8) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
C24 O28 C28 118.2(8) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 118.4(8) . . ?
C36 C31 C1 121.2(7) . . ?
C32 C31 C1 120.4(8) . . ?
C33 C32 C31 121.0(9) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 118.0(9) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 F38 119.1(9) . . ?
C35 C34 C33 122.5(9) . . ?
F38 C34 C33 118.4(9) . . ?
C34 C35 C36 118.5(9) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C31 121.5(9) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C42 N41 C6 122.8(7) . . ?
C42 N41 H41 118.6 . . ?
C6 N41 H41 118.6 . . ?
N41 C42 N43 117.8(8) . . ?
N41 C42 Au1 120.1(6) . . ?
N43 C42 Au1 121.7(6) . . ?
C42 N43 C44 120.2(8) . . ?
C42 N43 C46 124.3(8) . . ?
C44 N43 C46 115.3(7) . . ?
C45 C44 N43 117.1(11) . . ?
C45 C44 H44A 108.0 . . ?
N43 C44 H44A 108.0 . . ?
C45 C44 H44B 108.0 . . ?
N43 C44 H44B 108.0 . . ?
H44A C44 H44B 107.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N43 115.1(10) . . ?
C47 C46 H46A 108.5 . . ?
N43 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
N43 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl2 C51 Cl3 108.7(14) . . ?
Cl2 C51 H51A 110.0 . . ?
Cl3 C51 H51A 110.0 . . ?
Cl2 C51 H51B 110.0 . . ?
Cl3 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 0.1(9) . . . . ?
C31 C1 C2 C3 -178.6(7) . . . . ?
C10 C1 C2 C11 -176.7(7) . . . . ?
C31 C1 C2 C11 4.6(12) . . . . ?
C1 C2 C3 C4 -175.5(8) . . . . ?
C11 C2 C3 C4 1.2(13) . . . . ?
C1 C2 C3 C9 1.7(8) . . . . ?
C11 C2 C3 C9 178.4(7) . . . . ?
C2 C3 C4 C5 -173.7(8) . . . . ?
C9 C3 C4 C5 9.6(14) . . . . ?
C3 C4 C5 C6 0.7(15) . . . . ?
C4 C5 C6 C7 -7.5(15) . . . . ?
C4 C5 C6 N41 175.6(8) . . . . ?
C5 C6 C7 C8 3.2(14) . . . . ?
N41 C6 C7 C8 -180.0(7) . . . . ?
C6 C7 C8 C9 2.2(14) . . . . ?
C7 C8 C9 C10 176.7(8) . . . . ?
C7 C8 C9 C3 2.0(14) . . . . ?
C4 C3 C9 C8 -10.2(13) . . . . ?
C2 C3 C9 C8 172.6(7) . . . . ?
C4 C3 C9 C10 174.3(8) . . . . ?
C2 C3 C9 C10 -3.0(9) . . . . ?
C8 C9 C10 C1 -172.5(7) . . . . ?
C3 C9 C10 C1 3.0(9) . . . . ?
C8 C9 C10 C21 6.5(13) . . . . ?
C3 C9 C10 C21 -178.0(7) . . . . ?
C2 C1 C10 C9 -2.0(9) . . . . ?
C31 C1 C10 C9 176.7(8) . . . . ?
C2 C1 C10 C21 179.0(7) . . . . ?
C31 C1 C10 C21 -2.3(13) . . . . ?
C3 C2 C11 C16 -131.1(9) . . . . ?
C1 C2 C11 C16 45.0(11) . . . . ?
C3 C2 C11 C12 52.9(11) . . . . ?
C1 C2 C11 C12 -131.0(8) . . . . ?
C16 C11 C12 C13 1.3(13) . . . . ?
C2 C11 C12 C13 177.4(8) . . . . ?
C11 C12 C13 C14 -0.6(14) . . . . ?
C12 C13 C14 C15 -0.7(14) . . . . ?
C12 C13 C14 O18 -178.8(8) . . . . ?
C13 C14 C15 C16 1.3(15) . . . . ?
O18 C14 C15 C16 179.2(9) . . . . ?
C12 C11 C16 C15 -0.8(13) . . . . ?
C2 C11 C16 C15 -176.8(8) . . . . ?
C14 C15 C16 C11 -0.5(15) . . . . ?
C15 C14 O18 C18 -5.4(14) . . . . ?
C13 C14 O18 C18 172.6(9) . . . . ?
C9 C10 C21 C22 48.4(12) . . . . ?
C1 C10 C21 C22 -132.7(9) . . . . ?
C9 C10 C21 C26 -131.8(9) . . . . ?
C1 C10 C21 C26 47.1(12) . . . . ?
C26 C21 C22 C23 0.6(12) . . . . ?
C10 C21 C22 C23 -179.6(8) . . . . ?
C21 C22 C23 C24 -1.4(13) . . . . ?
C22 C23 C24 O28 -179.1(8) . . . . ?
C22 C23 C24 C25 2.5(13) . . . . ?
C23 C24 C25 C26 -2.8(15) . . . . ?
O28 C24 C25 C26 178.6(9) . . . . ?
C24 C25 C26 C21 2.1(15) . . . . ?
C22 C21 C26 C25 -1.0(13) . . . . ?
C10 C21 C26 C25 179.2(9) . . . . ?
C23 C24 O28 C28 -1.3(14) . . . . ?
C25 C24 O28 C28 177.1(9) . . . . ?
C2 C1 C31 C36 -117.2(9) . . . . ?
C10 C1 C31 C36 64.3(12) . . . . ?
C2 C1 C31 C32 60.5(11) . . . . ?
C10 C1 C31 C32 -118.0(9) . . . . ?
C36 C31 C32 C33 -0.1(13) . . . . ?
C1 C31 C32 C33 -177.9(8) . . . . ?
C31 C32 C33 C34 0.6(14) . . . . ?
C32 C33 C34 C35 -1.0(15) . . . . ?
C32 C33 C34 F38 179.6(8) . . . . ?
F38 C34 C35 C36 -179.8(8) . . . . ?
C33 C34 C35 C36 0.8(15) . . . . ?
C34 C35 C36 C31 -0.2(14) . . . . ?
C32 C31 C36 C35 -0.1(13) . . . . ?
C1 C31 C36 C35 177.6(8) . . . . ?
C7 C6 N41 C42 43.9(10) . . . . ?
C5 C6 N41 C42 -138.8(8) . . . . ?
C6 N41 C42 N43 -170.6(7) . . . . ?
C6 N41 C42 Au1 16.1(10) . . . . ?
N41 C42 N43 C44 176.5(8) . . . . ?
Au1 C42 N43 C44 -10.3(11) . . . . ?
N41 C42 N43 C46 2.3(12) . . . . ?
Au1 C42 N43 C46 175.5(7) . . . . ?
C42 N43 C44 C45 110.5(14) . . . . ?
C46 N43 C44 C45 -74.8(15) . . . . ?
C42 N43 C46 C47 -97.2(12) . . . . ?
C44 N43 C46 C47 88.4(11) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.295

####################################################################### 
# 
# 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_mad1
_database_code_depnum_ccdc_archive 'CCDC 2449315'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 Au Cl3 F N O2'
_chemical_formula_weight         776.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0291(7)
_cell_length_b                   31.375(3)
_cell_length_c                   40.124(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.392(3)
_cell_angle_gamma                90
_cell_volume                     8846.3(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4904
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      20.67

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             4536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    5.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4556
_exptl_absorpt_correction_T_max  0.6834
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68236
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_av_R_equivalents  0.1642
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.015
_diffrn_reflns_theta_max         23.281
_diffrn_reflns_theta_full        23.281
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12691
_reflns_number_gt                8164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+128.5489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12691
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     2595
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_1 Au -1.73674(8) 0.72312(2) 0.82572(2) 0.02947(19) Uani 1 1 d D U . . .
Cl1_1 Cl -2.0075(6) 0.74445(15) 0.84939(11) 0.0432(12) Uani 1 1 d D . . . .
N1_1 N -1.3619(15) 0.6932(4) 0.7962(3) 0.029(3) Uani 1 1 d D U . . .
C2_1 C -1.5041(18) 0.7038(5) 0.8066(4) 0.026(4) Uani 1 1 d D U . . .
C11_1 C -1.1874(17) 0.6773(4) 0.7835(3) 0.024(3) Uani 1 1 d D U . . .
C12_1 C -1.0954(17) 0.6474(4) 0.8036(3) 0.023(3) Uani 1 1 d D U . . .
H12_1 H -1.154615 0.640688 0.823963 0.028 Uiso 1 1 calc R U . . .
C13_1 C -0.9284(17) 0.6262(4) 0.7974(3) 0.024(3) Uani 1 1 d D U . . .
H13_1 H -0.883041 0.608468 0.815108 0.029 Uiso 1 1 calc R U . . .
C14_1 C -0.8159(17) 0.6266(4) 0.7695(3) 0.024(3) Uani 1 1 d D U . . .
C15_1 C -0.6519(18) 0.6021(4) 0.7648(3) 0.028(3) Uani 1 1 d D U . . .
C16_1 C -0.5944(17) 0.6087(4) 0.7314(3) 0.024(3) Uani 1 1 d D U . . .
C17_1 C -0.7145(17) 0.6398(4) 0.7154(3) 0.025(3) Uani 1 1 d D U . . .
C18_1 C -0.8544(17) 0.6516(4) 0.7378(3) 0.023(3) Uani 1 1 d D U . . .
C19_1 C -0.9930(17) 0.6824(4) 0.7329(3) 0.028(3) Uani 1 1 d D U . . .
H19_1 H -0.985086 0.697517 0.712455 0.033 Uiso 1 1 calc R U . . .
C20_1 C -1.1407(18) 0.6949(5) 0.7527(3) 0.030(4) Uani 1 1 d D U . . .
H20_1 H -1.218484 0.717568 0.744633 0.036 Uiso 1 1 calc R U . . .
C21_1 C -0.5712(19) 0.5721(4) 0.7892(3) 0.025(3) Uani 1 1 d D U . . .
C22_1 C -0.530(2) 0.5846(4) 0.8218(3) 0.030(3) Uani 1 1 d D U . . .
H22_1 H -0.546548 0.613599 0.827801 0.036 Uiso 1 1 calc R U . . .
C23_1 C -0.465(2) 0.5561(4) 0.8456(3) 0.033(3) Uani 1 1 d D U . . .
H23_1 H -0.436583 0.565652 0.867681 0.040 Uiso 1 1 calc R U . . .
C24_1 C -0.441(2) 0.5134(4) 0.8373(3) 0.034(3) Uani 1 1 d D U . . .
C25_1 C -0.483(2) 0.5006(4) 0.8046(3) 0.034(3) Uani 1 1 d D U . . .
H25_1 H -0.465963 0.471585 0.798592 0.041 Uiso 1 1 calc R U . . .
C26_1 C -0.5473(19) 0.5290(4) 0.7812(3) 0.027(3) Uani 1 1 d D U . . .
H26_1 H -0.576231 0.519488 0.759195 0.032 Uiso 1 1 calc R U . . .
O28_1 O -0.3757(15) 0.4833(3) 0.8593(3) 0.045(3) Uani 1 1 d D U . . .
C28_1 C -0.326(2) 0.4958(5) 0.8924(3) 0.047(5) Uani 1 1 d D U . . .
H28A_1 H -0.284876 0.470730 0.905262 0.070 Uiso 1 1 calc R U . . .
H28B_1 H -0.436378 0.508744 0.902836 0.070 Uiso 1 1 calc R U . . .
H28C_1 H -0.221635 0.516551 0.891955 0.070 Uiso 1 1 calc R U . . .
C31_1 C -0.4307(16) 0.5877(4) 0.7148(3) 0.024(3) Uani 1 1 d D U . . .
C32_1 C -0.2590(16) 0.5837(4) 0.7316(3) 0.026(3) Uani 1 1 d D U . . .
H32_1 H -0.244792 0.594468 0.753713 0.031 Uiso 1 1 calc R U . . .
C33_1 C -0.1062(18) 0.5642(5) 0.7166(3) 0.028(3) Uani 1 1 d D U . . .
H33_1 H 0.013915 0.561889 0.727836 0.033 Uiso 1 1 calc R U . . .
C34_1 C -0.1344(18) 0.5485(5) 0.6852(3) 0.033(4) Uani 1 1 d D U . . .
C35_1 C -0.3036(18) 0.5510(5) 0.6683(3) 0.034(4) Uani 1 1 d D U . . .
H35_1 H -0.316641 0.540121 0.646256 0.041 Uiso 1 1 calc R U . . .
C36_1 C -0.4569(18) 0.5695(4) 0.6837(3) 0.027(3) Uani 1 1 d D U . . .
H36_1 H -0.578920 0.569734 0.672960 0.032 Uiso 1 1 calc R U . . .
F38_1 F 0.0182(12) 0.5297(3) 0.6703(2) 0.053(3) Uani 1 1 d D U . . .
C41_1 C -0.6966(16) 0.6561(4) 0.6813(3) 0.024(3) Uani 1 1 d D U . . .
C42_1 C -0.8509(18) 0.6573(5) 0.6593(3) 0.035(4) Uani 1 1 d D U . . .
H42_1 H -0.970821 0.647193 0.666326 0.042 Uiso 1 1 calc R U . . .
C43_1 C -0.8347(19) 0.6729(5) 0.6275(3) 0.042(4) Uani 1 1 d D U . . .
H43_1 H -0.940599 0.671687 0.612371 0.050 Uiso 1 1 calc R U . . .
C44_1 C -0.6629(18) 0.6907(5) 0.6172(3) 0.034(3) Uani 1 1 d D U . . .
C45_1 C -0.5043(19) 0.6878(5) 0.6389(3) 0.035(4) Uani 1 1 d D U . . .
H45_1 H -0.382203 0.695830 0.631358 0.042 Uiso 1 1 calc R U . . .
C46_1 C -0.5244(18) 0.6736(5) 0.6708(3) 0.030(4) Uani 1 1 d D U . . .
H46_1 H -0.419800 0.675563 0.686139 0.036 Uiso 1 1 calc R U . . .
O48_1 O -0.6330(17) 0.7084(4) 0.5867(3) 0.053(3) Uani 1 1 d D U . . .
C48_1 C -0.792(2) 0.7123(6) 0.5640(4) 0.053(5) Uani 1 1 d D U . . .
H48A_1 H -0.747117 0.721046 0.542055 0.079 Uiso 1 1 calc R U . . .
H48B_1 H -0.880083 0.733787 0.572299 0.079 Uiso 1 1 calc R U . . .
H48C_1 H -0.857252 0.684816 0.561985 0.079 Uiso 1 1 calc R U . . .
Au1_2 Au 2.04161(9) 0.31067(2) 0.51453(2) 0.0356(2) Uani 1 1 d D U . . .
Cl1_2 Cl 2.3107(6) 0.28527(16) 0.49249(12) 0.0518(13) Uani 1 1 d D . . . .
N1_2 N 1.6699(16) 0.3439(4) 0.5436(3) 0.034(3) Uani 1 1 d D U . . .
C2_2 C 1.810(2) 0.3322(5) 0.5325(4) 0.038(4) Uani 1 1 d D U . . .
C11_2 C 1.4981(19) 0.3557(4) 0.5597(3) 0.033(4) Uani 1 1 d D U . . .
C12_2 C 1.4088(18) 0.3907(4) 0.5454(3) 0.031(4) Uani 1 1 d D U . . .
H12_2 H 1.467254 0.402409 0.526334 0.037 Uiso 1 1 calc R U . . .
C13_2 C 1.2447(19) 0.4104(5) 0.5554(3) 0.030(4) Uani 1 1 d D U . . .
H13_2 H 1.199420 0.432579 0.541173 0.035 Uiso 1 1 calc R U . . .
C14_2 C 1.1356(18) 0.4030(4) 0.5832(3) 0.030(3) Uani 1 1 d D U . . .
C15_2 C 0.9746(19) 0.4256(4) 0.5929(3) 0.029(3) Uani 1 1 d D U . . .
C16_2 C 0.9191(18) 0.4100(4) 0.6249(3) 0.024(3) Uani 1 1 d D U . . .
C17_2 C 1.0392(17) 0.3749(4) 0.6341(3) 0.024(3) Uani 1 1 d D U . . .
C18_2 C 1.1745(19) 0.3692(4) 0.6093(3) 0.031(3) Uani 1 1 d D U . . .
C19_2 C 1.3119(18) 0.3377(4) 0.6093(3) 0.028(4) Uani 1 1 d D U . . .
H19_2 H 1.305367 0.317758 0.627060 0.034 Uiso 1 1 calc R U . . .
C20_2 C 1.4571(19) 0.3307(5) 0.5873(3) 0.031(4) Uani 1 1 d D U . . .
H20_2 H 1.536339 0.306620 0.591440 0.037 Uiso 1 1 calc R U . . .
C21_2 C 0.900(2) 0.4640(4) 0.5764(3) 0.035(4) Uani 1 1 d D U . . .
C22_2 C 0.831(2) 0.4634(4) 0.5437(3) 0.036(4) Uani 1 1 d D U . . .
H22_2 H 0.833355 0.437520 0.531428 0.043 Uiso 1 1 calc R U . . .
C23_2 C 0.758(3) 0.4994(4) 0.5288(4) 0.054(5) Uani 1 1 d D U . . .
H23_2 H 0.712498 0.497977 0.506308 0.064 Uiso 1 1 calc R U . . .
C24_2 C 0.749(3) 0.5377(5) 0.5457(4) 0.077(6) Uani 1 1 d D U . . .
C25_2 C 0.816(4) 0.5387(5) 0.5785(4) 0.085(7) Uani 1 1 d D U . . .
H25_2 H 0.810082 0.564450 0.590908 0.102 Uiso 1 1 calc R U . . .
C26_2 C 0.891(3) 0.5025(4) 0.5933(4) 0.065(6) Uani 1 1 d D U . . .
H26_2 H 0.936861 0.503958 0.615702 0.078 Uiso 1 1 calc R U . . .
O28_2 O 0.683(3) 0.5736(4) 0.5298(4) 0.117(7) Uani 1 1 d D U . . .
C28_2 C 0.686(6) 0.6131(6) 0.5479(6) 0.156(14) Uani 1 1 d D U . . .
H28A_2 H 0.655845 0.636637 0.532719 0.234 Uiso 1 1 calc R U . . .
H28B_2 H 0.813439 0.617421 0.557951 0.234 Uiso 1 1 calc R U . . .
H28C_2 H 0.592304 0.612005 0.565554 0.234 Uiso 1 1 calc R U . . .
C31_2 C 0.7618(17) 0.4272(5) 0.6456(3) 0.028(3) Uani 1 1 d D U . . .
C32_2 C 0.5845(18) 0.4350(5) 0.6313(3) 0.037(4) Uani 1 1 d D U . . .
H32_2 H 0.563784 0.430778 0.608044 0.044 Uiso 1 1 calc R U . . .
C33_2 C 0.437(2) 0.4487(5) 0.6507(3) 0.044(4) Uani 1 1 d D U . . .
H33_2 H 0.315237 0.454347 0.641042 0.053 Uiso 1 1 calc R U . . .
C34_2 C 0.472(2) 0.4541(5) 0.6841(3) 0.041(4) Uani 1 1 d D U . . .
C35_2 C 0.644(2) 0.4461(5) 0.6988(4) 0.044(4) Uani 1 1 d D U . . .
H35_2 H 0.662662 0.450034 0.722105 0.053 Uiso 1 1 calc R U . . .
C36_2 C 0.791(2) 0.4321(5) 0.6794(3) 0.032(4) Uani 1 1 d D U . . .
H36_2 H 0.911438 0.425799 0.689367 0.039 Uiso 1 1 calc R U . . .
F38_2 F 0.3259(15) 0.4666(4) 0.7042(3) 0.071(3) Uani 1 1 d D U . . .
C41_2 C 1.0271(17) 0.3495(4) 0.6650(3) 0.027(3) Uani 1 1 d D U . . .
C42_2 C 1.1784(18) 0.3448(4) 0.6877(3) 0.027(3) Uani 1 1 d D U . . .
H42_2 H 1.295369 0.358662 0.683394 0.033 Uiso 1 1 calc R U . . .
C43_2 C 1.1644(18) 0.3206(5) 0.7161(3) 0.033(4) Uani 1 1 d D U . . .
H43_2 H 1.271853 0.317233 0.730681 0.040 Uiso 1 1 calc R U . . .
C44_2 C 0.9922(16) 0.3011(4) 0.7235(3) 0.022(3) Uani 1 1 d D U . . .
C45_2 C 0.8394(18) 0.3063(5) 0.7013(3) 0.028(3) Uani 1 1 d D U . . .
H45_2 H 0.721091 0.293308 0.706151 0.033 Uiso 1 1 calc R U . . .
C46_2 C 0.8545(18) 0.3295(4) 0.6726(3) 0.027(3) Uani 1 1 d D U . . .
H46_2 H 0.747821 0.332099 0.657783 0.032 Uiso 1 1 calc R U . . .
O48_2 O 0.9643(14) 0.2773(3) 0.7512(2) 0.036(3) Uani 1 1 d D U . . .
C48_2 C 1.117(2) 0.2723(6) 0.7748(4) 0.050(5) Uani 1 1 d D U . . .
H48A_2 H 1.068354 0.261134 0.795721 0.074 Uiso 1 1 calc R U . . .
H48B_2 H 1.177645 0.300065 0.778933 0.074 Uiso 1 1 calc R U . . .
H48C_2 H 1.211088 0.252464 0.765997 0.074 Uiso 1 1 calc R U . . .
Au1_3 Au 2.90763(9) 0.21878(2) 0.34764(2) 0.03046(19) Uani 1 1 d D U . . .
Cl1_3 Cl 3.1815(6) 0.23646(14) 0.32284(11) 0.0439(12) Uani 1 1 d D . . . .
N1_3 N 2.5311(16) 0.1924(4) 0.3788(3) 0.033(3) Uani 1 1 d D U . . .
C2_3 C 2.6719(18) 0.2026(5) 0.3672(4) 0.031(4) Uani 1 1 d D U . . .
C11_3 C 2.3572(18) 0.1786(4) 0.3926(3) 0.031(3) Uani 1 1 d D U . . .
C12_3 C 2.2749(17) 0.1433(4) 0.3768(3) 0.026(3) Uani 1 1 d D U . . .
H12_3 H 2.339263 0.132414 0.358119 0.031 Uiso 1 1 calc R U . . .
C13_3 C 2.1100(18) 0.1223(5) 0.3854(3) 0.029(4) Uani 1 1 d D U . . .
H13_3 H 2.072983 0.099493 0.371115 0.035 Uiso 1 1 calc R U . . .
C14_3 C 1.9914(17) 0.1298(4) 0.4118(3) 0.026(3) Uani 1 1 d D U . . .
C15_3 C 1.8316(18) 0.1052(4) 0.4197(3) 0.025(3) Uani 1 1 d D U . . .
C16_3 C 1.7706(18) 0.1179(4) 0.4518(3) 0.025(3) Uani 1 1 d D U . . .
C17_3 C 1.8904(16) 0.1521(4) 0.4639(3) 0.020(3) Uani 1 1 d D U . . .
C18_3 C 2.0256(18) 0.1608(4) 0.4399(3) 0.025(3) Uani 1 1 d D U . . .
C19_3 C 2.1603(19) 0.1928(5) 0.4415(3) 0.034(4) Uani 1 1 d D U . . .
H19_3 H 2.147819 0.212019 0.459680 0.041 Uiso 1 1 calc R U . . .
C20_3 C 2.3103(19) 0.2013(5) 0.4209(3) 0.033(4) Uani 1 1 d D U . . .
H20_3 H 2.388972 0.224942 0.426718 0.040 Uiso 1 1 calc R U . . .
C21_3 C 1.7473(19) 0.0718(4) 0.3982(3) 0.024(3) Uani 1 1 d D U . . .
C22_3 C 1.706(2) 0.0805(4) 0.3648(3) 0.028(3) Uani 1 1 d D U . . .
H22_3 H 1.725837 0.108473 0.356460 0.033 Uiso 1 1 calc R U . . .
C23_3 C 1.6359(19) 0.0495(4) 0.3435(3) 0.026(3) Uani 1 1 d D U . . .
H23_3 H 1.607204 0.055994 0.320838 0.031 Uiso 1 1 calc R U . . .
C24_3 C 1.608(2) 0.0084(4) 0.3556(3) 0.034(3) Uani 1 1 d D U . . .
C25_3 C 1.6516(19) -0.0009(4) 0.3890(3) 0.029(3) Uani 1 1 d D U . . .
H25_3 H 1.636858 -0.029077 0.397164 0.035 Uiso 1 1 calc R U . . .
C26_3 C 1.716(2) 0.0306(4) 0.4098(3) 0.029(3) Uani 1 1 d D U . . .
H26_3 H 1.739402 0.024373 0.432650 0.035 Uiso 1 1 calc R U . . .
O28_3 O 1.5383(15) -0.0237(3) 0.3357(3) 0.042(3) Uani 1 1 d D U . . .
C28_3 C 1.485(2) -0.0136(5) 0.3021(3) 0.040(4) Uani 1 1 d D U . . .
H28A_3 H 1.413120 -0.037368 0.292286 0.060 Uiso 1 1 calc R U . . .
H28B_3 H 1.599996 -0.008621 0.289293 0.060 Uiso 1 1 calc R U . . .
H28C_3 H 1.406349 0.012141 0.301776 0.060 Uiso 1 1 calc R U . . .
C31_3 C 1.6095(17) 0.0994(5) 0.4715(3) 0.032(3) Uani 1 1 d D U . . .
C32_3 C 1.4341(17) 0.0921(5) 0.4565(3) 0.033(4) Uani 1 1 d D U . . .
H32_3 H 1.410337 0.100131 0.433990 0.040 Uiso 1 1 calc R U . . .
C33_3 C 1.293(2) 0.0731(5) 0.4747(3) 0.039(4) Uani 1 1 d D U . . .
H33_3 H 1.171340 0.067731 0.464796 0.046 Uiso 1 1 calc R U . . .
C34_3 C 1.331(2) 0.0621(6) 0.5069(3) 0.047(4) Uani 1 1 d D U . . .
C35_3 C 1.503(2) 0.0679(6) 0.5223(4) 0.053(5) Uani 1 1 d D U . . .
H35_3 H 1.526060 0.059383 0.544743 0.064 Uiso 1 1 calc R U . . .
C36_3 C 1.645(2) 0.0866(6) 0.5038(3) 0.047(5) Uani 1 1 d D U . . .
H36_3 H 1.767617 0.090606 0.513656 0.057 Uiso 1 1 calc R U . . .
F38_3 F 1.1881(15) 0.0436(4) 0.5248(3) 0.079(4) Uani 1 1 d D U . . .
C41_3 C 1.8651(17) 0.1765(5) 0.4949(3) 0.031(3) Uani 1 1 d D U . . .
C42_3 C 2.0145(19) 0.1804(5) 0.5183(3) 0.036(4) Uani 1 1 d D U . . .
H42_3 H 2.132543 0.166890 0.514216 0.044 Uiso 1 1 calc R U . . .
C43_3 C 1.9945(18) 0.2034(5) 0.5472(3) 0.031(4) Uani 1 1 d D U . . .
H43_3 H 2.096094 0.204627 0.563196 0.037 Uiso 1 1 calc R U . . .
C44_3 C 1.8257(17) 0.2248(5) 0.5528(3) 0.031(3) Uani 1 1 d D U . . .
C45_3 C 1.6741(18) 0.2204(5) 0.5300(3) 0.032(3) Uani 1 1 d D U . . .
H45_3 H 1.555801 0.233818 0.534142 0.039 Uiso 1 1 calc R U . . .
C46_3 C 1.6956(19) 0.1969(5) 0.5017(3) 0.034(4) Uani 1 1 d D U . . .
H46_3 H 1.591622 0.194509 0.486233 0.040 Uiso 1 1 calc R U . . .
O48_3 O 1.7956(14) 0.2491(4) 0.5807(2) 0.038(3) Uani 1 1 d D U . . .
C48_3 C 1.944(2) 0.2494(7) 0.6055(4) 0.055(6) Uani 1 1 d D U . . .
H48A_3 H 1.889565 0.254761 0.627402 0.082 Uiso 1 1 calc R U . . .
H48B_3 H 2.035385 0.271992 0.600507 0.082 Uiso 1 1 calc R U . . .
H48C_3 H 2.008891 0.221802 0.605777 0.082 Uiso 1 1 calc R U . . .
C51 C 0.6581(17) 0.3577(6) 0.7695(5) 0.063(6) Uani 1 1 d D U . . .
H51A H 0.640434 0.357415 0.744980 0.076 Uiso 1 1 calc R U . . .
H51B H 0.676804 0.327956 0.777135 0.076 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4549(9) 0.37895(19) 0.78771(17) 0.0838(19) Uani 1 1 d D U . . .
Cl3 Cl 0.8601(9) 0.3880(2) 0.78040(17) 0.091(2) Uani 1 1 d D U . . .
C52 C 1.4887(16) 0.1556(6) 0.5898(5) 0.054(5) Uani 1 1 d D U . . .
H52A H 1.473457 0.157027 0.565267 0.065 Uiso 1 1 calc R U . . .
H52B H 1.494672 0.185189 0.598446 0.065 Uiso 1 1 calc R U . . .
Cl4 Cl 1.2915(9) 0.1295(2) 0.60646(17) 0.092(2) Uani 1 1 d D U . . .
Cl5 Cl 1.7001(9) 0.1293(2) 0.60029(16) 0.092(2) Uani 1 1 d D U . . .
C63 C 1.269(6) 0.5461(8) 0.5574(5) 0.185(15) Uani 1 1 d D U . . .
H63A H 1.167948 0.524319 0.555249 0.222 Uiso 1 1 calc R U . . .
H63B H 1.386038 0.534703 0.547281 0.222 Uiso 1 1 calc R U . . .
Cl6 Cl 1.3136(18) 0.5584(5) 0.5996(3) 0.208(6) Uani 1 1 d D U . . .
Cl7 Cl 1.1976(18) 0.5937(3) 0.5371(2) 0.174(4) Uani 1 1 d D 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_1 C2_1 1.921(11) . ?
Au1_1 Cl1_1 2.249(4) . ?
N1_1 C2_1 1.142(13) . ?
N1_1 C11_1 1.428(13) . ?
C11_1 C12_1 1.387(12) . ?
C11_1 C20_1 1.400(12) . ?
C12_1 C13_1 1.377(13) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.388(12) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.402(12) . ?
C14_1 C18_1 1.510(15) . ?
C15_1 C16_1 1.423(12) . ?
C15_1 C21_1 1.464(13) . ?
C16_1 C17_1 1.433(12) . ?
C16_1 C31_1 1.495(14) . ?
C17_1 C18_1 1.400(12) . ?
C17_1 C41_1 1.468(13) . ?
C18_1 C19_1 1.384(13) . ?
C19_1 C20_1 1.379(13) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.387(12) . ?
C21_1 C26_1 1.401(12) . ?
C22_1 C23_1 1.378(12) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.393(12) . ?
C23_1 H23_1 0.9500 . ?
C24_1 O28_1 1.365(12) . ?
C24_1 C25_1 1.395(12) . ?
C25_1 C26_1 1.366(12) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
O28_1 C28_1 1.422(14) . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C31_1 C32_1 1.374(13) . ?
C31_1 C36_1 1.382(13) . ?
C32_1 C33_1 1.387(13) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.365(13) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.357(13) . ?
C34_1 F38_1 1.372(13) . ?
C35_1 C36_1 1.383(13) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C42_1 1.382(12) . ?
C41_1 C46_1 1.403(12) . ?
C42_1 C43_1 1.374(13) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.400(13) . ?
C43_1 H43_1 0.9500 . ?
C44_1 O48_1 1.367(12) . ?
C44_1 C45_1 1.399(12) . ?
C45_1 C46_1 1.367(12) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
O48_1 C48_1 1.429(14) . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
Au1_2 C2_2 1.920(12) . ?
Au1_2 Cl1_2 2.253(4) . ?
N1_2 C2_2 1.150(13) . ?
N1_2 C11_2 1.433(14) . ?
C11_2 C12_2 1.384(12) . ?
C11_2 C20_2 1.392(12) . ?
C12_2 C13_2 1.379(13) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.388(13) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.399(13) . ?
C14_2 C18_2 1.509(15) . ?
C15_2 C16_2 1.437(12) . ?
C15_2 C21_2 1.466(13) . ?
C16_2 C17_2 1.429(12) . ?
C16_2 C31_2 1.500(14) . ?
C17_2 C18_2 1.405(13) . ?
C17_2 C41_2 1.479(12) . ?
C18_2 C19_2 1.383(13) . ?
C19_2 C20_2 1.382(13) . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.388(12) . ?
C21_2 C26_2 1.388(12) . ?
C22_2 C23_2 1.371(13) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.383(13) . ?
C23_2 H23_2 0.9500 . ?
C24_2 O28_2 1.371(13) . ?
C24_2 C25_2 1.388(13) . ?
C25_2 C26_2 1.378(13) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
O28_2 C28_2 1.435(15) . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C31_2 C36_2 1.376(13) . ?
C31_2 C32_2 1.380(13) . ?
C32_2 C33_2 1.378(14) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.366(13) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.355(14) . ?
C34_2 F38_2 1.376(14) . ?
C35_2 C36_2 1.381(14) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C42_2 1.391(12) . ?
C41_2 C46_2 1.406(12) . ?
C42_2 C43_2 1.374(12) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.396(12) . ?
C43_2 H43_2 0.9500 . ?
C44_2 O48_2 1.356(12) . ?
C44_2 C45_2 1.389(12) . ?
C45_2 C46_2 1.369(12) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
O48_2 C48_2 1.423(13) . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
Au1_3 C2_3 1.919(11) . ?
Au1_3 Cl1_3 2.258(4) . ?
N1_3 C2_3 1.149(13) . ?
N1_3 C11_3 1.422(14) . ?
C11_3 C20_3 1.389(12) . ?
C11_3 C12_3 1.394(12) . ?
C12_3 C13_3 1.383(13) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.382(13) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.405(13) . ?
C14_3 C18_3 1.505(15) . ?
C15_3 C16_3 1.425(12) . ?
C15_3 C21_3 1.473(13) . ?
C16_3 C17_3 1.439(12) . ?
C16_3 C31_3 1.511(14) . ?
C17_3 C18_3 1.395(12) . ?
C17_3 C41_3 1.476(12) . ?
C18_3 C19_3 1.381(13) . ?
C19_3 C20_3 1.382(13) . ?
C19_3 H19_3 0.9500 . ?
C20_3 H20_3 0.9500 . ?
C21_3 C26_3 1.391(12) . ?
C21_3 C22_3 1.394(12) . ?
C22_3 C23_3 1.377(12) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.393(12) . ?
C23_3 H23_3 0.9500 . ?
C24_3 O28_3 1.369(12) . ?
C24_3 C25_3 1.397(12) . ?
C25_3 C26_3 1.363(12) . ?
C25_3 H25_3 0.9500 . ?
C26_3 H26_3 0.9500 . ?
O28_3 C28_3 1.423(13) . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 0.9800 . ?
C31_3 C32_3 1.376(13) . ?
C31_3 C36_3 1.377(13) . ?
C32_3 C33_3 1.379(13) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.359(13) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.356(14) . ?
C34_3 F38_3 1.378(14) . ?
C35_3 C36_3 1.382(14) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 0.9500 . ?
C41_3 C46_3 1.385(12) . ?
C41_3 C42_3 1.398(12) . ?
C42_3 C43_3 1.373(12) . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.387(12) . ?
C43_3 H43_3 0.9500 . ?
C44_3 O48_3 1.373(12) . ?
C44_3 C45_3 1.395(12) . ?
C45_3 C46_3 1.366(12) . ?
C45_3 H45_3 0.9500 . ?
C46_3 H46_3 0.9500 . ?
O48_3 C48_3 1.426(13) . ?
C48_3 H48A_3 0.9800 . ?
C48_3 H48B_3 0.9800 . ?
C48_3 H48C_3 0.9800 . ?
C51 Cl2 1.751(13) . ?
C51 Cl3 1.754(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Cl5 1.743(12) . ?
C52 Cl4 1.755(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C63 Cl6 1.757(16) . ?
C63 Cl7 1.769(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 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
C2_1 Au1_1 Cl1_1 178.3(5) . . ?
C2_1 N1_1 C11_1 176.7(15) . . ?
N1_1 C2_1 Au1_1 177.3(15) . . ?
C12_1 C11_1 C20_1 131.5(11) . . ?
C12_1 C11_1 N1_1 114.9(10) . . ?
C20_1 C11_1 N1_1 113.6(10) . . ?
C13_1 C12_1 C11_1 127.7(11) . . ?
C13_1 C12_1 H12_1 116.2 . . ?
C11_1 C12_1 H12_1 116.2 . . ?
C12_1 C13_1 C14_1 130.2(12) . . ?
C12_1 C13_1 H13_1 114.9 . . ?
C14_1 C13_1 H13_1 114.9 . . ?
C13_1 C14_1 C15_1 126.2(10) . . ?
C13_1 C14_1 C18_1 126.1(9) . . ?
C15_1 C14_1 C18_1 107.6(8) . . ?
C14_1 C15_1 C16_1 107.5(9) . . ?
C14_1 C15_1 C21_1 124.6(10) . . ?
C16_1 C15_1 C21_1 127.6(10) . . ?
C15_1 C16_1 C17_1 110.0(10) . . ?
C15_1 C16_1 C31_1 126.4(10) . . ?
C17_1 C16_1 C31_1 123.5(9) . . ?
C18_1 C17_1 C16_1 107.8(9) . . ?
C18_1 C17_1 C41_1 125.8(10) . . ?
C16_1 C17_1 C41_1 126.3(10) . . ?
C19_1 C18_1 C17_1 126.5(10) . . ?
C19_1 C18_1 C14_1 126.5(9) . . ?
C17_1 C18_1 C14_1 106.9(8) . . ?
C20_1 C19_1 C18_1 130.7(12) . . ?
C20_1 C19_1 H19_1 114.6 . . ?
C18_1 C19_1 H19_1 114.6 . . ?
C19_1 C20_1 C11_1 126.4(12) . . ?
C19_1 C20_1 H20_1 116.8 . . ?
C11_1 C20_1 H20_1 116.8 . . ?
C22_1 C21_1 C26_1 117.7(10) . . ?
C22_1 C21_1 C15_1 121.3(10) . . ?
C26_1 C21_1 C15_1 120.8(11) . . ?
C23_1 C22_1 C21_1 122.0(12) . . ?
C23_1 C22_1 H22_1 119.0 . . ?
C21_1 C22_1 H22_1 119.0 . . ?
C22_1 C23_1 C24_1 119.7(12) . . ?
C22_1 C23_1 H23_1 120.1 . . ?
C24_1 C23_1 H23_1 120.1 . . ?
O28_1 C24_1 C23_1 123.5(11) . . ?
O28_1 C24_1 C25_1 117.8(11) . . ?
C23_1 C24_1 C25_1 118.7(11) . . ?
C26_1 C25_1 C24_1 121.1(12) . . ?
C26_1 C25_1 H25_1 119.4 . . ?
C24_1 C25_1 H25_1 119.4 . . ?
C25_1 C26_1 C21_1 120.8(12) . . ?
C25_1 C26_1 H26_1 119.6 . . ?
C21_1 C26_1 H26_1 119.6 . . ?
C24_1 O28_1 C28_1 119.0(11) . . ?
O28_1 C28_1 H28A_1 109.5 . . ?
O28_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
O28_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C32_1 C31_1 C36_1 120.2(11) . . ?
C32_1 C31_1 C16_1 119.9(10) . . ?
C36_1 C31_1 C16_1 119.8(10) . . ?
C31_1 C32_1 C33_1 120.4(12) . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C34_1 C33_1 C32_1 117.7(12) . . ?
C34_1 C33_1 H33_1 121.1 . . ?
C32_1 C33_1 H33_1 121.1 . . ?
C35_1 C34_1 C33_1 123.1(12) . . ?
C35_1 C34_1 F38_1 119.5(11) . . ?
C33_1 C34_1 F38_1 117.4(10) . . ?
C34_1 C35_1 C36_1 119.0(12) . . ?
C34_1 C35_1 H35_1 120.5 . . ?
C36_1 C35_1 H35_1 120.5 . . ?
C31_1 C36_1 C35_1 119.3(12) . . ?
C31_1 C36_1 H36_1 120.4 . . ?
C35_1 C36_1 H36_1 120.4 . . ?
C42_1 C41_1 C46_1 117.8(11) . . ?
C42_1 C41_1 C17_1 121.4(10) . . ?
C46_1 C41_1 C17_1 120.7(10) . . ?
C43_1 C42_1 C41_1 121.4(12) . . ?
C43_1 C42_1 H42_1 119.3 . . ?
C41_1 C42_1 H42_1 119.3 . . ?
C42_1 C43_1 C44_1 120.4(12) . . ?
C42_1 C43_1 H43_1 119.8 . . ?
C44_1 C43_1 H43_1 119.8 . . ?
O48_1 C44_1 C45_1 116.4(11) . . ?
O48_1 C44_1 C43_1 125.3(11) . . ?
C45_1 C44_1 C43_1 118.2(11) . . ?
C46_1 C45_1 C44_1 120.2(12) . . ?
C46_1 C45_1 H45_1 119.9 . . ?
C44_1 C45_1 H45_1 119.9 . . ?
C45_1 C46_1 C41_1 121.3(12) . . ?
C45_1 C46_1 H46_1 119.4 . . ?
C41_1 C46_1 H46_1 119.4 . . ?
C44_1 O48_1 C48_1 118.2(12) . . ?
O48_1 C48_1 H48A_1 109.5 . . ?
O48_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
O48_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C2_2 Au1_2 Cl1_2 178.9(5) . . ?
C2_2 N1_2 C11_2 174.9(15) . . ?
N1_2 C2_2 Au1_2 178.0(16) . . ?
C12_2 C11_2 C20_2 132.7(12) . . ?
C12_2 C11_2 N1_2 113.3(10) . . ?
C20_2 C11_2 N1_2 114.0(10) . . ?
C13_2 C12_2 C11_2 127.5(12) . . ?
C13_2 C12_2 H12_2 116.2 . . ?
C11_2 C12_2 H12_2 116.2 . . ?
C12_2 C13_2 C14_2 130.0(12) . . ?
C12_2 C13_2 H13_2 115.0 . . ?
C14_2 C13_2 H13_2 115.0 . . ?
C13_2 C14_2 C15_2 127.2(11) . . ?
C13_2 C14_2 C18_2 125.5(10) . . ?
C15_2 C14_2 C18_2 107.3(8) . . ?
C14_2 C15_2 C16_2 108.3(9) . . ?
C14_2 C15_2 C21_2 125.0(10) . . ?
C16_2 C15_2 C21_2 125.7(10) . . ?
C17_2 C16_2 C15_2 108.8(10) . . ?
C17_2 C16_2 C31_2 125.1(9) . . ?
C15_2 C16_2 C31_2 126.2(10) . . ?
C18_2 C17_2 C16_2 108.7(9) . . ?
C18_2 C17_2 C41_2 125.4(10) . . ?
C16_2 C17_2 C41_2 125.8(10) . . ?
C19_2 C18_2 C17_2 125.2(10) . . ?
C19_2 C18_2 C14_2 128.2(9) . . ?
C17_2 C18_2 C14_2 106.7(8) . . ?
C20_2 C19_2 C18_2 129.8(12) . . ?
C20_2 C19_2 H19_2 115.1 . . ?
C18_2 C19_2 H19_2 115.1 . . ?
C19_2 C20_2 C11_2 126.0(12) . . ?
C19_2 C20_2 H20_2 117.0 . . ?
C11_2 C20_2 H20_2 117.0 . . ?
C22_2 C21_2 C26_2 117.0(11) . . ?
C22_2 C21_2 C15_2 122.0(11) . . ?
C26_2 C21_2 C15_2 121.0(11) . . ?
C23_2 C22_2 C21_2 121.3(12) . . ?
C23_2 C22_2 H22_2 119.3 . . ?
C21_2 C22_2 H22_2 119.3 . . ?
C22_2 C23_2 C24_2 121.5(13) . . ?
C22_2 C23_2 H23_2 119.3 . . ?
C24_2 C23_2 H23_2 119.3 . . ?
O28_2 C24_2 C23_2 120.3(12) . . ?
O28_2 C24_2 C25_2 121.8(12) . . ?
C23_2 C24_2 C25_2 117.8(12) . . ?
C26_2 C25_2 C24_2 120.4(13) . . ?
C26_2 C25_2 H25_2 119.8 . . ?
C24_2 C25_2 H25_2 119.8 . . ?
C25_2 C26_2 C21_2 121.9(13) . . ?
C25_2 C26_2 H26_2 119.0 . . ?
C21_2 C26_2 H26_2 119.0 . . ?
C24_2 O28_2 C28_2 118.0(15) . . ?
O28_2 C28_2 H28A_2 109.5 . . ?
O28_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
O28_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C36_2 C31_2 C32_2 120.0(12) . . ?
C36_2 C31_2 C16_2 119.5(11) . . ?
C32_2 C31_2 C16_2 120.3(10) . . ?
C33_2 C32_2 C31_2 120.2(12) . . ?
C33_2 C32_2 H32_2 119.9 . . ?
C31_2 C32_2 H32_2 119.9 . . ?
C34_2 C33_2 C32_2 118.4(13) . . ?
C34_2 C33_2 H33_2 120.8 . . ?
C32_2 C33_2 H33_2 120.8 . . ?
C35_2 C34_2 C33_2 122.6(13) . . ?
C35_2 C34_2 F38_2 117.8(12) . . ?
C33_2 C34_2 F38_2 119.6(12) . . ?
C34_2 C35_2 C36_2 119.0(13) . . ?
C34_2 C35_2 H35_2 120.5 . . ?
C36_2 C35_2 H35_2 120.5 . . ?
C31_2 C36_2 C35_2 119.8(12) . . ?
C31_2 C36_2 H36_2 120.1 . . ?
C35_2 C36_2 H36_2 120.1 . . ?
C42_2 C41_2 C46_2 117.4(10) . . ?
C42_2 C41_2 C17_2 123.2(10) . . ?
C46_2 C41_2 C17_2 119.4(10) . . ?
C43_2 C42_2 C41_2 122.2(11) . . ?
C43_2 C42_2 H42_2 118.9 . . ?
C41_2 C42_2 H42_2 118.9 . . ?
C42_2 C43_2 C44_2 120.0(11) . . ?
C42_2 C43_2 H43_2 120.0 . . ?
C44_2 C43_2 H43_2 120.0 . . ?
O48_2 C44_2 C45_2 117.8(10) . . ?
O48_2 C44_2 C43_2 124.1(10) . . ?
C45_2 C44_2 C43_2 118.2(10) . . ?
C46_2 C45_2 C44_2 121.9(11) . . ?
C46_2 C45_2 H45_2 119.1 . . ?
C44_2 C45_2 H45_2 119.1 . . ?
C45_2 C46_2 C41_2 120.4(11) . . ?
C45_2 C46_2 H46_2 119.8 . . ?
C41_2 C46_2 H46_2 119.8 . . ?
C44_2 O48_2 C48_2 118.8(10) . . ?
O48_2 C48_2 H48A_2 109.5 . . ?
O48_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
O48_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C2_3 Au1_3 Cl1_3 177.8(5) . . ?
C2_3 N1_3 C11_3 178.3(16) . . ?
N1_3 C2_3 Au1_3 179.1(16) . . ?
C20_3 C11_3 C12_3 132.5(12) . . ?
C20_3 C11_3 N1_3 112.7(10) . . ?
C12_3 C11_3 N1_3 114.6(10) . . ?
C13_3 C12_3 C11_3 127.3(12) . . ?
C13_3 C12_3 H12_3 116.3 . . ?
C11_3 C12_3 H12_3 116.3 . . ?
C14_3 C13_3 C12_3 129.4(12) . . ?
C14_3 C13_3 H13_3 115.3 . . ?
C12_3 C13_3 H13_3 115.3 . . ?
C13_3 C14_3 C15_3 125.5(11) . . ?
C13_3 C14_3 C18_3 126.5(10) . . ?
C15_3 C14_3 C18_3 107.4(8) . . ?
C14_3 C15_3 C16_3 108.1(9) . . ?
C14_3 C15_3 C21_3 124.7(10) . . ?
C16_3 C15_3 C21_3 127.2(10) . . ?
C15_3 C16_3 C17_3 109.0(10) . . ?
C15_3 C16_3 C31_3 127.5(10) . . ?
C17_3 C16_3 C31_3 123.5(9) . . ?
C18_3 C17_3 C16_3 108.5(9) . . ?
C18_3 C17_3 C41_3 125.4(10) . . ?
C16_3 C17_3 C41_3 125.9(10) . . ?
C19_3 C18_3 C17_3 125.9(10) . . ?
C19_3 C18_3 C14_3 127.2(9) . . ?
C17_3 C18_3 C14_3 106.9(8) . . ?
C18_3 C19_3 C20_3 130.0(12) . . ?
C18_3 C19_3 H19_3 115.0 . . ?
C20_3 C19_3 H19_3 115.0 . . ?
C19_3 C20_3 C11_3 126.2(12) . . ?
C19_3 C20_3 H20_3 116.9 . . ?
C11_3 C20_3 H20_3 116.9 . . ?
C26_3 C21_3 C22_3 118.1(11) . . ?
C26_3 C21_3 C15_3 122.0(10) . . ?
C22_3 C21_3 C15_3 119.8(10) . . ?
C23_3 C22_3 C21_3 121.3(11) . . ?
C23_3 C22_3 H22_3 119.3 . . ?
C21_3 C22_3 H22_3 119.3 . . ?
C22_3 C23_3 C24_3 119.4(11) . . ?
C22_3 C23_3 H23_3 120.3 . . ?
C24_3 C23_3 H23_3 120.3 . . ?
O28_3 C24_3 C23_3 121.9(11) . . ?
O28_3 C24_3 C25_3 118.3(11) . . ?
C23_3 C24_3 C25_3 119.8(11) . . ?
C26_3 C25_3 C24_3 119.8(12) . . ?
C26_3 C25_3 H25_3 120.1 . . ?
C24_3 C25_3 H25_3 120.1 . . ?
C25_3 C26_3 C21_3 121.5(12) . . ?
C25_3 C26_3 H26_3 119.2 . . ?
C21_3 C26_3 H26_3 119.2 . . ?
C24_3 O28_3 C28_3 118.1(11) . . ?
O28_3 C28_3 H28A_3 109.5 . . ?
O28_3 C28_3 H28B_3 109.5 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
O28_3 C28_3 H28C_3 109.5 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?
C32_3 C31_3 C36_3 120.0(12) . . ?
C32_3 C31_3 C16_3 120.8(10) . . ?
C36_3 C31_3 C16_3 119.0(11) . . ?
C31_3 C32_3 C33_3 119.3(12) . . ?
C31_3 C32_3 H32_3 120.4 . . ?
C33_3 C32_3 H32_3 120.4 . . ?
C34_3 C33_3 C32_3 119.0(13) . . ?
C34_3 C33_3 H33_3 120.5 . . ?
C32_3 C33_3 H33_3 120.5 . . ?
C35_3 C34_3 C33_3 123.5(13) . . ?
C35_3 C34_3 F38_3 118.4(11) . . ?
C33_3 C34_3 F38_3 118.2(12) . . ?
C34_3 C35_3 C36_3 117.2(13) . . ?
C34_3 C35_3 H35_3 121.4 . . ?
C36_3 C35_3 H35_3 121.4 . . ?
C31_3 C36_3 C35_3 120.9(13) . . ?
C31_3 C36_3 H36_3 119.5 . . ?
C35_3 C36_3 H36_3 119.5 . . ?
C46_3 C41_3 C42_3 117.5(10) . . ?
C46_3 C41_3 C17_3 121.8(10) . . ?
C42_3 C41_3 C17_3 120.6(10) . . ?
C43_3 C42_3 C41_3 121.5(11) . . ?
C43_3 C42_3 H42_3 119.3 . . ?
C41_3 C42_3 H42_3 119.3 . . ?
C42_3 C43_3 C44_3 119.8(11) . . ?
C42_3 C43_3 H43_3 120.1 . . ?
C44_3 C43_3 H43_3 120.1 . . ?
O48_3 C44_3 C43_3 123.5(10) . . ?
O48_3 C44_3 C45_3 117.3(10) . . ?
C43_3 C44_3 C45_3 119.2(11) . . ?
C46_3 C45_3 C44_3 120.1(11) . . ?
C46_3 C45_3 H45_3 120.0 . . ?
C44_3 C45_3 H45_3 120.0 . . ?
C45_3 C46_3 C41_3 121.8(12) . . ?
C45_3 C46_3 H46_3 119.1 . . ?
C41_3 C46_3 H46_3 119.1 . . ?
C44_3 O48_3 C48_3 116.6(10) . . ?
O48_3 C48_3 H48A_3 109.5 . . ?
O48_3 C48_3 H48B_3 109.5 . . ?
H48A_3 C48_3 H48B_3 109.5 . . ?
O48_3 C48_3 H48C_3 109.5 . . ?
H48A_3 C48_3 H48C_3 109.5 . . ?
H48B_3 C48_3 H48C_3 109.5 . . ?
Cl2 C51 Cl3 110.7(9) . . ?
Cl2 C51 H51A 109.5 . . ?
Cl3 C51 H51A 109.5 . . ?
Cl2 C51 H51B 109.5 . . ?
Cl3 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
Cl5 C52 Cl4 111.4(9) . . ?
Cl5 C52 H52A 109.4 . . ?
Cl4 C52 H52A 109.4 . . ?
Cl5 C52 H52B 109.4 . . ?
Cl4 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
Cl6 C63 Cl7 107.5(13) . . ?
Cl6 C63 H63A 110.2 . . ?
Cl7 C63 H63A 110.2 . . ?
Cl6 C63 H63B 110.2 . . ?
Cl7 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?

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
C20_1 C11_1 C12_1 C13_1 -1(3) . . . . ?
N1_1 C11_1 C12_1 C13_1 178.5(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 -5(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 -176.6(16) . . . . ?
C12_1 C13_1 C14_1 C18_1 0(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 173.3(14) . . . . ?
C18_1 C14_1 C15_1 C16_1 -3.5(17) . . . . ?
C13_1 C14_1 C15_1 C21_1 -1(3) . . . . ?
C18_1 C14_1 C15_1 C21_1 -177.6(13) . . . . ?
C14_1 C15_1 C16_1 C17_1 4.0(18) . . . . ?
C21_1 C15_1 C16_1 C17_1 177.9(14) . . . . ?
C14_1 C15_1 C16_1 C31_1 -177.4(13) . . . . ?
C21_1 C15_1 C16_1 C31_1 -4(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 -2.9(17) . . . . ?
C31_1 C16_1 C17_1 C18_1 178.5(13) . . . . ?
C15_1 C16_1 C17_1 C41_1 177.9(13) . . . . ?
C31_1 C16_1 C17_1 C41_1 -1(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 176.5(15) . . . . ?
C41_1 C17_1 C18_1 C19_1 -4(2) . . . . ?
C16_1 C17_1 C18_1 C14_1 0.7(16) . . . . ?
C41_1 C17_1 C18_1 C14_1 179.8(13) . . . . ?
C13_1 C14_1 C18_1 C19_1 9(3) . . . . ?
C15_1 C14_1 C18_1 C19_1 -174.0(15) . . . . ?
C13_1 C14_1 C18_1 C17_1 -175.0(14) . . . . ?
C15_1 C14_1 C18_1 C17_1 1.8(17) . . . . ?
C17_1 C18_1 C19_1 C20_1 176.7(16) . . . . ?
C14_1 C18_1 C19_1 C20_1 -8(3) . . . . ?
C18_1 C19_1 C20_1 C11_1 -2(3) . . . . ?
C12_1 C11_1 C20_1 C19_1 7(3) . . . . ?
N1_1 C11_1 C20_1 C19_1 -172.5(15) . . . . ?
C14_1 C15_1 C21_1 C22_1 -53(2) . . . . ?
C16_1 C15_1 C21_1 C22_1 134.0(16) . . . . ?
C14_1 C15_1 C21_1 C26_1 121.8(16) . . . . ?
C16_1 C15_1 C21_1 C26_1 -51(2) . . . . ?
C26_1 C21_1 C22_1 C23_1 1(2) . . . . ?
C15_1 C21_1 C22_1 C23_1 175.9(13) . . . . ?
C21_1 C22_1 C23_1 C24_1 -1(2) . . . . ?
C22_1 C23_1 C24_1 O28_1 179.1(14) . . . . ?
C22_1 C23_1 C24_1 C25_1 1(2) . . . . ?
O28_1 C24_1 C25_1 C26_1 -179.3(13) . . . . ?
C23_1 C24_1 C25_1 C26_1 -1(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 1(2) . . . . ?
C22_1 C21_1 C26_1 C25_1 -1(2) . . . . ?
C15_1 C21_1 C26_1 C25_1 -176.0(13) . . . . ?
C23_1 C24_1 O28_1 C28_1 -1(2) . . . . ?
C25_1 C24_1 O28_1 C28_1 177.8(14) . . . . ?
C15_1 C16_1 C31_1 C32_1 -44(2) . . . . ?
C17_1 C16_1 C31_1 C32_1 134.6(15) . . . . ?
C15_1 C16_1 C31_1 C36_1 131.4(16) . . . . ?
C17_1 C16_1 C31_1 C36_1 -50(2) . . . . ?
C36_1 C31_1 C32_1 C33_1 5(2) . . . . ?
C16_1 C31_1 C32_1 C33_1 179.8(13) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 0(3) . . . . ?
C32_1 C33_1 C34_1 F38_1 179.1(14) . . . . ?
C33_1 C34_1 C35_1 C36_1 -1(3) . . . . ?
F38_1 C34_1 C35_1 C36_1 179.3(14) . . . . ?
C32_1 C31_1 C36_1 C35_1 -6(2) . . . . ?
C16_1 C31_1 C36_1 C35_1 178.7(14) . . . . ?
C34_1 C35_1 C36_1 C31_1 5(2) . . . . ?
C18_1 C17_1 C41_1 C42_1 -49(2) . . . . ?
C16_1 C17_1 C41_1 C42_1 130.0(16) . . . . ?
C18_1 C17_1 C41_1 C46_1 126.7(16) . . . . ?
C16_1 C17_1 C41_1 C46_1 -54(2) . . . . ?
C46_1 C41_1 C42_1 C43_1 4(2) . . . . ?
C17_1 C41_1 C42_1 C43_1 179.4(15) . . . . ?
C41_1 C42_1 C43_1 C44_1 -4(3) . . . . ?
C42_1 C43_1 C44_1 O48_1 -177.7(16) . . . . ?
C42_1 C43_1 C44_1 C45_1 7(3) . . . . ?
O48_1 C44_1 C45_1 C46_1 175.0(14) . . . . ?
C43_1 C44_1 C45_1 C46_1 -9(2) . . . . ?
C44_1 C45_1 C46_1 C41_1 9(2) . . . . ?
C42_1 C41_1 C46_1 C45_1 -6(2) . . . . ?
C17_1 C41_1 C46_1 C45_1 178.2(14) . . . . ?
C45_1 C44_1 O48_1 C48_1 -179.3(15) . . . . ?
C43_1 C44_1 O48_1 C48_1 5(2) . . . . ?
C20_2 C11_2 C12_2 C13_2 -1(3) . . . . ?
N1_2 C11_2 C12_2 C13_2 -178.3(15) . . . . ?
C11_2 C12_2 C13_2 C14_2 5(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.8(17) . . . . ?
C12_2 C13_2 C14_2 C18_2 -1(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 -174.0(15) . . . . ?
C18_2 C14_2 C15_2 C16_2 4.3(18) . . . . ?
C13_2 C14_2 C15_2 C21_2 -5(3) . . . . ?
C18_2 C14_2 C15_2 C21_2 173.3(14) . . . . ?
C14_2 C15_2 C16_2 C17_2 -4.3(18) . . . . ?
C21_2 C15_2 C16_2 C17_2 -173.2(14) . . . . ?
C14_2 C15_2 C16_2 C31_2 175.6(14) . . . . ?
C21_2 C15_2 C16_2 C31_2 7(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 2.4(17) . . . . ?
C31_2 C16_2 C17_2 C18_2 -177.4(14) . . . . ?
C15_2 C16_2 C17_2 C41_2 -179.1(13) . . . . ?
C31_2 C16_2 C17_2 C41_2 1(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 -178.4(15) . . . . ?
C41_2 C17_2 C18_2 C19_2 3(3) . . . . ?
C16_2 C17_2 C18_2 C14_2 0.2(17) . . . . ?
C41_2 C17_2 C18_2 C14_2 -178.2(13) . . . . ?
C13_2 C14_2 C18_2 C19_2 -6(3) . . . . ?
C15_2 C14_2 C18_2 C19_2 175.8(16) . . . . ?
C13_2 C14_2 C18_2 C17_2 175.5(15) . . . . ?
C15_2 C14_2 C18_2 C17_2 -2.8(18) . . . . ?
C17_2 C18_2 C19_2 C20_2 -175.9(16) . . . . ?
C14_2 C18_2 C19_2 C20_2 6(3) . . . . ?
C18_2 C19_2 C20_2 C11_2 1(3) . . . . ?
C12_2 C11_2 C20_2 C19_2 -4(3) . . . . ?
N1_2 C11_2 C20_2 C19_2 173.2(15) . . . . ?
C14_2 C15_2 C21_2 C22_2 64(2) . . . . ?
C16_2 C15_2 C21_2 C22_2 -129.0(17) . . . . ?
C14_2 C15_2 C21_2 C26_2 -118(2) . . . . ?
C16_2 C15_2 C21_2 C26_2 49(2) . . . . ?
C26_2 C21_2 C22_2 C23_2 1(3) . . . . ?
C15_2 C21_2 C22_2 C23_2 178.8(15) . . . . ?
C21_2 C22_2 C23_2 C24_2 -1(3) . . . . ?
C22_2 C23_2 C24_2 O28_2 178(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 0(3) . . . . ?
O28_2 C24_2 C25_2 C26_2 -177(2) . . . . ?
C23_2 C24_2 C25_2 C26_2 1(4) . . . . ?
C24_2 C25_2 C26_2 C21_2 -1(4) . . . . ?
C22_2 C21_2 C26_2 C25_2 0(3) . . . . ?
C15_2 C21_2 C26_2 C25_2 -178(2) . . . . ?
C23_2 C24_2 O28_2 C28_2 -177(3) . . . . ?
C25_2 C24_2 O28_2 C28_2 1(4) . . . . ?
C17_2 C16_2 C31_2 C36_2 43(2) . . . . ?
C15_2 C16_2 C31_2 C36_2 -137.3(16) . . . . ?
C17_2 C16_2 C31_2 C32_2 -132.1(16) . . . . ?
C15_2 C16_2 C31_2 C32_2 48(2) . . . . ?
C36_2 C31_2 C32_2 C33_2 2(3) . . . . ?
C16_2 C31_2 C32_2 C33_2 176.6(14) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1(3) . . . . ?
C32_2 C33_2 C34_2 C35_2 -1(3) . . . . ?
C32_2 C33_2 C34_2 F38_2 -178.0(15) . . . . ?
C33_2 C34_2 C35_2 C36_2 0(3) . . . . ?
F38_2 C34_2 C35_2 C36_2 177.7(15) . . . . ?
C32_2 C31_2 C36_2 C35_2 -2(2) . . . . ?
C16_2 C31_2 C36_2 C35_2 -177.0(14) . . . . ?
C34_2 C35_2 C36_2 C31_2 1(3) . . . . ?
C18_2 C17_2 C41_2 C42_2 55(2) . . . . ?
C16_2 C17_2 C41_2 C42_2 -122.9(16) . . . . ?
C18_2 C17_2 C41_2 C46_2 -125.7(16) . . . . ?
C16_2 C17_2 C41_2 C46_2 56(2) . . . . ?
C46_2 C41_2 C42_2 C43_2 2(2) . . . . ?
C17_2 C41_2 C42_2 C43_2 -179.3(14) . . . . ?
C41_2 C42_2 C43_2 C44_2 -2(2) . . . . ?
C42_2 C43_2 C44_2 O48_2 -178.9(14) . . . . ?
C42_2 C43_2 C44_2 C45_2 1(2) . . . . ?
O48_2 C44_2 C45_2 C46_2 -179.6(14) . . . . ?
C43_2 C44_2 C45_2 C46_2 0(2) . . . . ?
C44_2 C45_2 C46_2 C41_2 -1(2) . . . . ?
C42_2 C41_2 C46_2 C45_2 0(2) . . . . ?
C17_2 C41_2 C46_2 C45_2 -179.2(13) . . . . ?
C45_2 C44_2 O48_2 C48_2 -178.4(14) . . . . ?
C43_2 C44_2 O48_2 C48_2 2(2) . . . . ?
C20_3 C11_3 C12_3 C13_3 4(3) . . . . ?
N1_3 C11_3 C12_3 C13_3 178.0(15) . . . . ?
C11_3 C12_3 C13_3 C14_3 -3(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 -176.1(16) . . . . ?
C12_3 C13_3 C14_3 C18_3 -6(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 168.8(15) . . . . ?
C18_3 C14_3 C15_3 C16_3 -2.6(17) . . . . ?
C13_3 C14_3 C15_3 C21_3 -10(2) . . . . ?
C18_3 C14_3 C15_3 C21_3 178.2(13) . . . . ?
C14_3 C15_3 C16_3 C17_3 1.8(17) . . . . ?
C21_3 C15_3 C16_3 C17_3 -179.1(13) . . . . ?
C14_3 C15_3 C16_3 C31_3 -177.3(14) . . . . ?
C21_3 C15_3 C16_3 C31_3 2(2) . . . . ?
C15_3 C16_3 C17_3 C18_3 -0.2(17) . . . . ?
C31_3 C16_3 C17_3 C18_3 179.0(13) . . . . ?
C15_3 C16_3 C17_3 C41_3 174.9(13) . . . . ?
C31_3 C16_3 C17_3 C41_3 -6(2) . . . . ?
C16_3 C17_3 C18_3 C19_3 176.7(15) . . . . ?
C41_3 C17_3 C18_3 C19_3 2(2) . . . . ?
C16_3 C17_3 C18_3 C14_3 -1.4(16) . . . . ?
C41_3 C17_3 C18_3 C14_3 -176.5(13) . . . . ?
C13_3 C14_3 C18_3 C19_3 13(3) . . . . ?
C15_3 C14_3 C18_3 C19_3 -175.6(16) . . . . ?
C13_3 C14_3 C18_3 C17_3 -168.8(15) . . . . ?
C15_3 C14_3 C18_3 C17_3 2.5(17) . . . . ?
C17_3 C18_3 C19_3 C20_3 172.9(17) . . . . ?
C14_3 C18_3 C19_3 C20_3 -9(3) . . . . ?
C18_3 C19_3 C20_3 C11_3 1(3) . . . . ?
C12_3 C11_3 C20_3 C19_3 1(3) . . . . ?
N1_3 C11_3 C20_3 C19_3 -173.7(15) . . . . ?
C14_3 C15_3 C21_3 C26_3 126.8(16) . . . . ?
C16_3 C15_3 C21_3 C26_3 -52(2) . . . . ?
C14_3 C15_3 C21_3 C22_3 -50(2) . . . . ?
C16_3 C15_3 C21_3 C22_3 131.0(16) . . . . ?
C26_3 C21_3 C22_3 C23_3 0(2) . . . . ?
C15_3 C21_3 C22_3 C23_3 176.7(13) . . . . ?
C21_3 C22_3 C23_3 C24_3 -1(2) . . . . ?
C22_3 C23_3 C24_3 O28_3 179.8(13) . . . . ?
C22_3 C23_3 C24_3 C25_3 0(2) . . . . ?
O28_3 C24_3 C25_3 C26_3 -178.1(13) . . . . ?
C23_3 C24_3 C25_3 C26_3 2(2) . . . . ?
C24_3 C25_3 C26_3 C21_3 -3(2) . . . . ?
C22_3 C21_3 C26_3 C25_3 2(2) . . . . ?
C15_3 C21_3 C26_3 C25_3 -174.8(13) . . . . ?
C23_3 C24_3 O28_3 C28_3 -3(2) . . . . ?
C25_3 C24_3 O28_3 C28_3 177.1(13) . . . . ?
C15_3 C16_3 C31_3 C32_3 -47(2) . . . . ?
C17_3 C16_3 C31_3 C32_3 134.0(16) . . . . ?
C15_3 C16_3 C31_3 C36_3 127.8(18) . . . . ?
C17_3 C16_3 C31_3 C36_3 -51(2) . . . . ?
C36_3 C31_3 C32_3 C33_3 2(3) . . . . ?
C16_3 C31_3 C32_3 C33_3 176.7(14) . . . . ?
C31_3 C32_3 C33_3 C34_3 0(3) . . . . ?
C32_3 C33_3 C34_3 C35_3 -2(3) . . . . ?
C32_3 C33_3 C34_3 F38_3 179.3(16) . . . . ?
C33_3 C34_3 C35_3 C36_3 1(3) . . . . ?
F38_3 C34_3 C35_3 C36_3 -180.0(17) . . . . ?
C32_3 C31_3 C36_3 C35_3 -3(3) . . . . ?
C16_3 C31_3 C36_3 C35_3 -177.4(16) . . . . ?
C34_3 C35_3 C36_3 C31_3 1(3) . . . . ?
C18_3 C17_3 C41_3 C46_3 119.6(17) . . . . ?
C16_3 C17_3 C41_3 C46_3 -55(2) . . . . ?
C18_3 C17_3 C41_3 C42_3 -59(2) . . . . ?
C16_3 C17_3 C41_3 C42_3 126.7(16) . . . . ?
C46_3 C41_3 C42_3 C43_3 0(2) . . . . ?
C17_3 C41_3 C42_3 C43_3 179.2(14) . . . . ?
C41_3 C42_3 C43_3 C44_3 -3(3) . . . . ?
C42_3 C43_3 C44_3 O48_3 -178.7(15) . . . . ?
C42_3 C43_3 C44_3 C45_3 4(2) . . . . ?
O48_3 C44_3 C45_3 C46_3 179.5(15) . . . . ?
C43_3 C44_3 C45_3 C46_3 -3(2) . . . . ?
C44_3 C45_3 C46_3 C41_3 1(3) . . . . ?
C42_3 C41_3 C46_3 C45_3 1(2) . . . . ?
C17_3 C41_3 C46_3 C45_3 -178.2(14) . . . . ?
C43_3 C44_3 O48_3 C48_3 -4(2) . . . . ?
C45_3 C44_3 O48_3 C48_3 173.2(15) . . . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_mad4
_database_code_depnum_ccdc_archive 'CCDC 2449317'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H33 Au Cl F N2 O2'
_chemical_formula_weight         765.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.262(2)
_cell_length_b                   17.540(2)
_cell_length_c                   12.714(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.296(6)
_cell_angle_gamma                90
_cell_volume                     3036.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    1252
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      19.80

_exptl_crystal_description       plank
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    4.973
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14410
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         22.801
_diffrn_reflns_theta_full        22.801
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4097
_reflns_number_gt                2470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4097
_refine_ls_number_parameters     383
_refine_ls_number_restraints     577
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.20856(5) 0.38090(3) 0.22274(5) 0.0309(2) Uani 1 1 d . U . . .
Cl1 Cl 0.1363(3) 0.4324(2) 0.0531(3) 0.0367(10) Uani 1 1 d . U . . .
C1 C 0.6654(10) 0.3393(7) 0.4344(11) 0.024(3) Uani 1 1 d . U . . .
C2 C 0.5666(10) 0.3303(7) 0.4356(11) 0.026(3) Uani 1 1 d . U . . .
C3 C 0.5134(10) 0.3981(7) 0.4014(10) 0.022(3) Uani 1 1 d . U . . .
C4 C 0.4185(10) 0.4162(7) 0.3963(11) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.3681(10) 0.4868(7) 0.3650(10) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.305142 0.488769 0.376109 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3944(11) 0.5529(8) 0.3214(10) 0.029(3) Uani 1 1 d . U . . .
H6 H 0.345592 0.591510 0.301001 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4840(11) 0.5693(7) 0.3040(12) 0.032(3) Uani 1 1 d . U . . .
H7 H 0.488228 0.617466 0.271458 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5683(11) 0.5246(7) 0.3279(11) 0.029(3) Uani 1 1 d . U . . .
H8 H 0.622593 0.546394 0.309840 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5836(10) 0.4525(7) 0.3745(10) 0.022(3) Uani 1 1 d . U . . .
C10 C 0.6751(10) 0.4144(7) 0.3938(10) 0.024(3) Uani 1 1 d . U . . .
C11 C 0.7432(11) 0.2836(8) 0.4662(12) 0.032(3) Uani 1 1 d . U . . .
C12 C 0.7403(12) 0.2113(8) 0.4223(14) 0.043(4) Uani 1 1 d . U . . .
C13 C 0.8121(12) 0.1572(9) 0.4515(14) 0.048(4) Uani 1 1 d . U . . .
H13 H 0.803144 0.108323 0.417869 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8956(14) 0.1753(11) 0.5290(15) 0.064(5) Uani 1 1 d . U . . .
H14 H 0.947501 0.139281 0.551245 0.076 Uiso 1 1 calc R U . . .
C15 C 0.9059(13) 0.2492(11) 0.5778(13) 0.062(5) Uani 1 1 d . U . . .
H15 H 0.965839 0.262293 0.631483 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8329(11) 0.3010(10) 0.5499(13) 0.052(4) Uani 1 1 d . U . . .
H16 H 0.840965 0.349183 0.585703 0.063 Uiso 1 1 calc R U . . .
F17 F 0.6577(7) 0.1914(5) 0.3431(8) 0.065(3) Uani 1 1 d . U . . .
C21 C 0.5297(11) 0.2572(7) 0.4698(11) 0.028(3) Uani 1 1 d . U . . .
C22 C 0.4620(11) 0.2104(7) 0.3946(12) 0.036(4) Uani 1 1 d . U . . .
H22 H 0.438099 0.225830 0.319769 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4292(11) 0.1426(7) 0.4264(12) 0.038(4) Uani 1 1 d . U . . .
H23 H 0.382485 0.112739 0.373602 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4635(11) 0.1180(8) 0.5334(12) 0.034(3) Uani 1 1 d . U . . .
C25 C 0.5329(11) 0.1639(8) 0.6120(12) 0.035(4) Uani 1 1 d . U . . .
H25 H 0.557418 0.147888 0.686569 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5641(10) 0.2318(8) 0.5783(11) 0.029(3) Uani 1 1 d . U . . .
H26 H 0.610341 0.262093 0.630914 0.035 Uiso 1 1 calc R U . . .
O28 O 0.4368(8) 0.0537(5) 0.5753(9) 0.045(3) Uani 1 1 d . U . . .
C28 C 0.3651(11) 0.0077(8) 0.5020(14) 0.047(4) Uani 1 1 d . U . . .
H28A H 0.356669 -0.039572 0.539176 0.071 Uiso 1 1 calc R U . . .
H28B H 0.386396 -0.004405 0.437394 0.071 Uiso 1 1 calc R U . . .
H28C H 0.302569 0.035320 0.478571 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7651(10) 0.4474(7) 0.3759(11) 0.026(3) Uani 1 1 d . U . . .
C32 C 0.7967(12) 0.4295(8) 0.2894(13) 0.042(4) Uani 1 1 d . U . . .
H32 H 0.764773 0.388961 0.243021 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8727(11) 0.4663(8) 0.2633(12) 0.036(4) Uani 1 1 d . U . . .
H33 H 0.889012 0.452307 0.198663 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9248(10) 0.5229(8) 0.3303(12) 0.029(3) Uani 1 1 d . U . . .
C35 C 0.8961(10) 0.5381(9) 0.4200(13) 0.040(4) Uani 1 1 d . U . . .
H35 H 0.932338 0.575184 0.470261 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8182(10) 0.5039(8) 0.4441(13) 0.034(4) Uani 1 1 d . U . . .
H36 H 0.800725 0.519139 0.507480 0.041 Uiso 1 1 calc R U . . .
O38 O 1.0004(8) 0.5629(6) 0.3134(8) 0.044(3) Uani 1 1 d . U . . .
C38 C 1.0383(12) 0.5381(9) 0.2319(13) 0.051(5) Uani 1 1 d . U . . .
H38A H 1.101930 0.562566 0.240752 0.077 Uiso 1 1 calc R U . . .
H38B H 0.992999 0.551337 0.159793 0.077 Uiso 1 1 calc R U . . .
H38C H 1.046927 0.482649 0.237175 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2702(11) 0.3357(8) 0.3709(12) 0.031(3) Uani 1 1 d . U . . .
N42 N 0.3630(8) 0.3611(6) 0.4327(9) 0.028(3) Uani 1 1 d . U . . .
H42 H 0.388512 0.341525 0.498733 0.033 Uiso 1 1 calc R U . . .
N43 N 0.2328(9) 0.2789(6) 0.4121(10) 0.036(3) Uani 1 1 d . U . . .
C44 C 0.2749(11) 0.2484(8) 0.5272(12) 0.036(4) Uani 1 1 d . U . . .
H44A H 0.346312 0.240357 0.541858 0.043 Uiso 1 1 calc R U . . .
H44B H 0.244673 0.198232 0.532342 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2583(11) 0.3007(8) 0.6146(12) 0.042(4) Uani 1 1 d . U . . .
H45A H 0.289556 0.278853 0.687621 0.063 Uiso 1 1 calc R U . . .
H45B H 0.187692 0.306261 0.603538 0.063 Uiso 1 1 calc R U . . .
H45C H 0.287076 0.350738 0.609324 0.063 Uiso 1 1 calc R U . . .
C46 C 0.1384(11) 0.2423(9) 0.3485(13) 0.044(4) Uani 1 1 d . U . . .
H46A H 0.125058 0.256155 0.269926 0.053 Uiso 1 1 calc R U . . .
H46B H 0.147113 0.186306 0.354136 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0522(12) 0.2622(12) 0.3825(15) 0.073(6) Uani 1 1 d . U . . .
H47A H -0.006561 0.239815 0.330891 0.109 Uiso 1 1 calc R U . . .
H47B H 0.045246 0.317774 0.382781 0.109 Uiso 1 1 calc R U . . .
H47C H 0.060146 0.242327 0.456709 0.109 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 C41 1.991(14) . ?
Au1 Cl1 2.282(4) . ?
C1 C2 1.423(19) . ?
C1 C10 1.436(18) . ?
C1 C11 1.443(18) . ?
C2 C3 1.408(17) . ?
C2 C21 1.499(18) . ?
C3 C4 1.373(18) . ?
C3 C9 1.494(18) . ?
C4 N42 1.412(16) . ?
C4 C5 1.429(17) . ?
C5 C6 1.384(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(18) . ?
C10 C31 1.485(19) . ?
C11 C12 1.38(2) . ?
C11 C16 1.43(2) . ?
C12 F17 1.348(18) . ?
C12 C13 1.36(2) . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.43(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(18) . ?
C21 C22 1.404(19) . ?
C22 C23 1.382(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(19) . ?
C23 H23 0.9500 . ?
C24 O28 1.351(16) . ?
C24 C25 1.43(2) . ?
C25 C26 1.383(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.413(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.344(19) . ?
C31 C36 1.385(18) . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.348(19) . ?
C34 O38 1.357(17) . ?
C35 C36 1.374(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O38 C38 1.374(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 N43 1.311(16) . ?
C41 N42 1.396(17) . ?
N42 H42 0.8800 . ?
N43 C46 1.493(17) . ?
N43 C44 1.505(17) . ?
C44 C45 1.512(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.46(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C41 Au1 Cl1 179.4(4) . . ?
C2 C1 C10 107.9(12) . . ?
C2 C1 C11 127.1(13) . . ?
C10 C1 C11 125.0(13) . . ?
C3 C2 C1 110.3(12) . . ?
C3 C2 C21 127.5(13) . . ?
C1 C2 C21 122.1(12) . . ?
C4 C3 C2 129.9(12) . . ?
C4 C3 C9 124.1(12) . . ?
C2 C3 C9 105.9(12) . . ?
C3 C4 N42 118.0(12) . . ?
C3 C4 C5 128.4(13) . . ?
N42 C4 C5 113.5(12) . . ?
C6 C5 C4 131.6(14) . . ?
C6 C5 H5 114.2 . . ?
C4 C5 H5 114.2 . . ?
C5 C6 C7 127.5(14) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
C6 C7 C8 128.6(13) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C9 C8 C7 128.6(14) . . ?
C9 C8 H8 115.7 . . ?
C7 C8 H8 115.7 . . ?
C8 C9 C10 121.5(13) . . ?
C8 C9 C3 130.5(13) . . ?
C10 C9 C3 107.7(11) . . ?
C9 C10 C1 108.2(13) . . ?
C9 C10 C31 125.5(12) . . ?
C1 C10 C31 126.3(13) . . ?
C12 C11 C16 114.2(15) . . ?
C12 C11 C1 125.5(14) . . ?
C16 C11 C1 120.3(13) . . ?
F17 C12 C13 116.2(14) . . ?
F17 C12 C11 117.0(14) . . ?
C13 C12 C11 126.7(16) . . ?
C14 C13 C12 117.9(17) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 119.3(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 121.8(17) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 120.0(17) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 117.1(12) . . ?
C26 C21 C2 120.7(13) . . ?
C22 C21 C2 122.1(13) . . ?
C23 C22 C21 121.9(14) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 120.6(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O28 C24 C23 126.5(14) . . ?
O28 C24 C25 114.4(12) . . ?
C23 C24 C25 119.1(13) . . ?
C26 C25 C24 119.2(14) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 122.1(14) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C24 O28 C28 116.7(12) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 115.1(14) . . ?
C32 C31 C10 123.4(13) . . ?
C36 C31 C10 121.3(13) . . ?
C31 C32 C33 124.5(14) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C34 C33 C32 120.3(14) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 O38 119.1(13) . . ?
C35 C34 C33 115.1(14) . . ?
O38 C34 C33 125.8(14) . . ?
C34 C35 C36 124.8(14) . . ?
C34 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C35 C36 C31 120.1(14) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C34 O38 C38 117.6(12) . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N43 C41 N42 116.6(13) . . ?
N43 C41 Au1 124.3(11) . . ?
N42 C41 Au1 118.9(9) . . ?
C41 N42 C4 124.4(11) . . ?
C41 N42 H42 117.8 . . ?
C4 N42 H42 117.8 . . ?
C41 N43 C46 121.2(12) . . ?
C41 N43 C44 124.5(12) . . ?
C46 N43 C44 114.1(11) . . ?
N43 C44 C45 113.3(12) . . ?
N43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
N43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N43 116.1(15) . . ?
C47 C46 H46A 108.3 . . ?
N43 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
N43 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C10 C1 C2 C3 -2.4(15) . . . . ?
C11 C1 C2 C3 178.5(12) . . . . ?
C10 C1 C2 C21 177.8(12) . . . . ?
C11 C1 C2 C21 -1(2) . . . . ?
C1 C2 C3 C4 -175.8(13) . . . . ?
C21 C2 C3 C4 4(2) . . . . ?
C1 C2 C3 C9 1.4(15) . . . . ?
C21 C2 C3 C9 -178.8(13) . . . . ?
C2 C3 C4 N42 2(2) . . . . ?
C9 C3 C4 N42 -174.9(11) . . . . ?
C2 C3 C4 C5 177.4(13) . . . . ?
C9 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 7(2) . . . . ?
N42 C4 C5 C6 -176.9(13) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 -179.8(13) . . . . ?
C7 C8 C9 C3 8(2) . . . . ?
C4 C3 C9 C8 -9(2) . . . . ?
C2 C3 C9 C8 173.5(13) . . . . ?
C4 C3 C9 C10 177.5(12) . . . . ?
C2 C3 C9 C10 0.1(14) . . . . ?
C8 C9 C10 C1 -175.6(12) . . . . ?
C3 C9 C10 C1 -1.5(14) . . . . ?
C8 C9 C10 C31 5(2) . . . . ?
C3 C9 C10 C31 179.0(12) . . . . ?
C2 C1 C10 C9 2.4(14) . . . . ?
C11 C1 C10 C9 -178.5(12) . . . . ?
C2 C1 C10 C31 -178.1(12) . . . . ?
C11 C1 C10 C31 1(2) . . . . ?
C2 C1 C11 C12 56(2) . . . . ?
C10 C1 C11 C12 -122.5(16) . . . . ?
C2 C1 C11 C16 -123.5(16) . . . . ?
C10 C1 C11 C16 58(2) . . . . ?
C16 C11 C12 F17 180.0(14) . . . . ?
C1 C11 C12 F17 0(2) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C1 C11 C12 C13 -179.2(15) . . . . ?
F17 C12 C13 C14 179.3(15) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C11 -2(3) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C1 C11 C16 C15 -178.9(15) . . . . ?
C3 C2 C21 C26 -112.7(17) . . . . ?
C1 C2 C21 C26 67.0(19) . . . . ?
C3 C2 C21 C22 69(2) . . . . ?
C1 C2 C21 C22 -111.1(16) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C2 C21 C22 C23 179.2(14) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 O28 179.2(14) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
O28 C24 C25 C26 -178.8(13) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C2 C21 C26 C25 -178.7(13) . . . . ?
C23 C24 O28 C28 -1(2) . . . . ?
C25 C24 O28 C28 177.5(13) . . . . ?
C9 C10 C31 C32 -103.8(17) . . . . ?
C1 C10 C31 C32 76.8(19) . . . . ?
C9 C10 C31 C36 70.9(19) . . . . ?
C1 C10 C31 C36 -108.4(16) . . . . ?
C36 C31 C32 C33 -4(2) . . . . ?
C10 C31 C32 C33 171.5(14) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C34 O38 -179.9(14) . . . . ?
O38 C34 C35 C36 177.2(14) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C31 3(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C10 C31 C36 C35 -174.3(14) . . . . ?
C35 C34 O38 C38 169.7(14) . . . . ?
C33 C34 O38 C38 -10(2) . . . . ?
N43 C41 N42 C4 173.4(13) . . . . ?
Au1 C41 N42 C4 -1.7(18) . . . . ?
C3 C4 N42 C41 -127.6(14) . . . . ?
C5 C4 N42 C41 56.3(17) . . . . ?
N42 C41 N43 C46 -174.3(13) . . . . ?
Au1 C41 N43 C46 1(2) . . . . ?
N42 C41 N43 C44 10(2) . . . . ?
Au1 C41 N43 C44 -175.1(11) . . . . ?
C41 N43 C44 C45 73.1(19) . . . . ?
C46 N43 C44 C45 -102.7(15) . . . . ?
C41 N43 C46 C47 -104.1(18) . . . . ?
C44 N43 C46 C47 71.9(19) . . . . ?

_refine_diff_density_max         1.634
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.184


# start Validation Reply Form
_vrf_THETM01_mad4                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 0.92 A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In 
order to compensate for the lack of information we used all possible 
local symmetry restraints (SHELX SAME command) and rigid bond 
restraints (SHELX RIGU command) for all atoms. 
;
