# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_DK23066_a
_database_code_depnum_ccdc_archive 'CCDC 2303780'
loop_
_audit_author_name
_audit_author_address
'Dominic Schatz'
;Justus Liebig Universitaet
Germany
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Br Cl2 N3'
_chemical_formula_weight         757.57

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'
Br Br -0.2901 2.4595 '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'
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           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                   15.5477(17)
_cell_length_b                   14.2729(13)
_cell_length_c                   16.1793(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.941(4)
_cell_angle_gamma                90
_cell_volume                     3585.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9553
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      31.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            457779
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         31.505
_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             11920
_reflns_number_gt                9553
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS kappa instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+8.9879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11920
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Br1 Br 0.37834(2) 0.49494(2) 1.11200(2) 0.03152(10) Uani 1 1 d . . . . .
Cl1 Cl 0.09764(7) 1.08741(7) 0.03341(7) 0.0477(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13165(12) 1.20232(12) 0.18127(8) 0.0843(5) Uani 1 1 d . . . . .
N1 N 0.39764(13) 0.87271(15) 0.38798(13) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.30668(14) 0.95488(16) 0.31329(13) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.8630(2) 0.4606(3) 0.6267(2) 0.0500(8) Uani 1 1 d . . . . .
C1 C 0.39142(15) 0.75370(18) 0.49535(14) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.42712(15) 0.66469(17) 0.50795(14) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.485426 0.653394 0.496098 0.022 Uiso 1 1 calc R U . . .
C3 C 0.37679(16) 0.59214(18) 0.53810(15) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.29041(16) 0.61077(18) 0.55236(15) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.253913 0.560361 0.566146 0.024 Uiso 1 1 calc R U . . .
C5 C 0.25615(15) 0.70142(18) 0.54692(15) 0.0192(4) Uani 1 1 d . . . . .
C6 C 0.30752(16) 0.77285(18) 0.51806(15) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.285615 0.834888 0.513746 0.025 Uiso 1 1 calc R U . . .
C7 C 0.40998(17) 0.50156(16) 0.57183(16) 0.0196(4) Uani 1 1 d . . . . .
C8 C 0.47762(17) 0.50070(16) 0.63231(17) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.517242 0.551404 0.635324 0.024 Uiso 1 1 calc R U . . .
C9 C 0.48787(16) 0.42681(18) 0.68817(17) 0.0215(4) Uani 1 1 d . . . . .
H9 H 0.534267 0.427791 0.728717 0.026 Uiso 1 1 calc R U . . .
C10 C 0.43017(17) 0.35062(17) 0.68520(16) 0.0212(4) Uani 1 1 d . . . . .
C11 C 0.37158(17) 0.34533(19) 0.61642(16) 0.0229(5) Uani 1 1 d . . . . .
H11 H 0.338494 0.289968 0.607403 0.028 Uiso 1 1 calc R U . . .
C12 C 0.36108(17) 0.41954(18) 0.56129(17) 0.0227(5) Uani 1 1 d . . . . .
H12 H 0.320184 0.414642 0.515808 0.027 Uiso 1 1 calc R U . . .
C13 C 0.41363(17) 0.29333(18) 0.75949(17) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.43140(16) 0.33222(18) 0.83840(17) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.478654 0.373867 0.847180 0.027 Uiso 1 1 calc R U . . .
C15 C 0.38023(17) 0.31008(19) 0.90360(17) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.393466 0.336352 0.956686 0.028 Uiso 1 1 calc R U . . .
C16 C 0.30955(18) 0.24981(19) 0.89252(17) 0.0246(5) Uani 1 1 d . . . . .
C17 C 0.3073(2) 0.19412(19) 0.82076(19) 0.0276(5) Uani 1 1 d . . . . .
H17 H 0.270231 0.141187 0.816970 0.033 Uiso 1 1 calc R U . . .
C18 C 0.35826(19) 0.21529(18) 0.75541(19) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.355785 0.176763 0.707464 0.032 Uiso 1 1 calc R U . . .
C19 C 0.22986(18) 0.27281(19) 0.93649(17) 0.0242(5) Uani 1 1 d . . . . .
C20 C 0.23164(18) 0.3375(2) 1.00254(16) 0.0248(5) Uani 1 1 d . . . . .
H20 H 0.278470 0.336940 1.042635 0.030 Uiso 1 1 calc R U . . .
C21 C 0.16541(17) 0.4021(2) 1.00942(16) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.167648 0.445557 1.053949 0.029 Uiso 1 1 calc R U . . .
C22 C 0.09526(16) 0.4037(2) 0.95120(16) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.08352(18) 0.3237(2) 0.90202(18) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.029624 0.313565 0.873045 0.031 Uiso 1 1 calc R U . . .
C24 C 0.14893(19) 0.2592(2) 0.89484(17) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.139286 0.205067 0.861478 0.031 Uiso 1 1 calc R U . . .
C25 C 0.05578(17) 0.49326(19) 0.92106(17) 0.0224(5) Uani 1 1 d . . . . .
C26 C 0.10333(17) 0.5758(2) 0.93225(17) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.140082 0.583530 0.980511 0.029 Uiso 1 1 calc R U . . .
C27 C 0.09731(17) 0.64676(19) 0.87342(17) 0.0235(5) Uani 1 1 d . . . . .
H27 H 0.130407 0.702213 0.881781 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04328(16) 0.63773(19) 0.80213(16) 0.0219(5) Uani 1 1 d . . . . .
C29 C -0.01798(16) 0.5655(2) 0.80172(17) 0.0248(5) Uani 1 1 d . . . . .
H29 H -0.064108 0.565225 0.760877 0.030 Uiso 1 1 calc R U . . .
C30 C -0.01198(18) 0.4946(2) 0.86015(18) 0.0248(5) Uani 1 1 d . . . . .
H30 H -0.054095 0.446286 0.859044 0.030 Uiso 1 1 calc R U . . .
C31 C 0.06843(16) 0.68330(19) 0.72430(16) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.12252(17) 0.76193(19) 0.72363(17) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.122814 0.805150 0.768294 0.027 Uiso 1 1 calc R U . . .
C33 C 0.17574(16) 0.77748(18) 0.65844(16) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.212270 0.830858 0.659253 0.026 Uiso 1 1 calc R U . . .
C34 C 0.17590(16) 0.71527(18) 0.59181(16) 0.0206(4) Uani 1 1 d . . . . .
C35 C 0.10987(16) 0.6485(2) 0.58511(16) 0.0231(5) Uani 1 1 d . . . . .
H35 H 0.101054 0.613668 0.535354 0.028 Uiso 1 1 calc R U . . .
C36 C 0.05726(16) 0.63266(19) 0.65034(17) 0.0226(5) Uani 1 1 d . . . . .
H36 H 0.013015 0.586845 0.644809 0.027 Uiso 1 1 calc R U . . .
C37 C 0.44396(16) 0.83211(18) 0.46100(15) 0.0205(4) Uani 1 1 d . . . . .
H37A H 0.454265 0.881066 0.503715 0.025 Uiso 1 1 calc R U . . .
H37B H 0.500477 0.807725 0.445365 0.025 Uiso 1 1 calc R U . . .
C38 C 0.34499(16) 0.94595(17) 0.38844(15) 0.0202(4) Uani 1 1 d . . . . .
H38 H 0.336130 0.985337 0.434571 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3929(2) 0.8332(2) 0.31027(16) 0.0271(5) Uani 1 1 d . . . . .
H39 H 0.423638 0.779882 0.292804 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3360(2) 0.8849(2) 0.26354(16) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.319469 0.874697 0.206921 0.033 Uiso 1 1 calc R U . . .
C41 C 0.24422(18) 1.0276(2) 0.28687(18) 0.0260(5) Uani 1 1 d . . . . .
H41A H 0.191625 0.997898 0.263407 0.039 Uiso 1 1 calc R U . . .
H41B H 0.269064 1.067434 0.244916 0.039 Uiso 1 1 calc R U . . .
H41C H 0.230332 1.065869 0.334658 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0615(3) 1.1804(3) 0.0917(2) 0.0454(9) Uani 1 1 d . . . . .
H42A H 0.002915 1.166204 0.109531 0.054 Uiso 1 1 calc R U . . .
H42B H 0.057857 1.237445 0.056882 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7077(2) 0.4346(3) 0.6707(2) 0.0388(7) Uani 1 1 d . . . . .
H43A H 0.666148 0.468161 0.634016 0.058 Uiso 1 1 calc R U . . .
H43B H 0.702561 0.456228 0.727744 0.058 Uiso 1 1 calc R U . . .
H43C H 0.695859 0.367180 0.667653 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7952(2) 0.4527(3) 0.6449(2) 0.0351(6) 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
Cl1 C42 1.738(4) . ?
Cl2 C42 1.796(4) . ?
N1 C38 1.328(3) . ?
N1 C39 1.376(3) . ?
N1 C37 1.471(3) . ?
N2 C38 1.332(3) . ?
N2 C40 1.376(4) . ?
N2 C41 1.469(3) . ?
N3 C44 1.114(5) . ?
C1 C2 1.397(3) . ?
C1 C6 1.400(3) . ?
C1 C37 1.508(3) . ?
C2 C3 1.401(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C7 1.486(3) . ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C34 1.489(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(4) . ?
C10 C13 1.487(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 C18 1.407(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(4) . ?
C16 C19 1.496(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.410(4) . ?
C19 C20 1.412(4) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C25 1.489(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 C30 1.405(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(4) . ?
C28 C31 1.487(4) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 0.9500 . ?
C39 C40 1.351(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.467(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C38 N1 C39 108.8(2) . . ?
C38 N1 C37 125.6(2) . . ?
C39 N1 C37 125.0(2) . . ?
C38 N2 C40 108.6(2) . . ?
C38 N2 C41 126.2(2) . . ?
C40 N2 C41 125.2(2) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C37 120.7(2) . . ?
C6 C1 C37 118.8(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 C7 115.0(2) . . ?
C2 C3 C7 125.6(2) . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C34 125.2(2) . . ?
C4 C5 C34 114.7(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 117.5(2) . . ?
C8 C7 C3 119.9(2) . . ?
C12 C7 C3 120.4(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C13 118.6(2) . . ?
C9 C10 C13 122.2(2) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 116.5(2) . . ?
C14 C13 C10 118.9(2) . . ?
C18 C13 C10 121.9(3) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 C19 117.9(3) . . ?
C17 C16 C19 122.0(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 115.7(3) . . ?
C24 C19 C16 118.9(2) . . ?
C20 C19 C16 121.3(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 116.3(3) . . ?
C23 C22 C25 118.3(2) . . ?
C21 C22 C25 121.8(2) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 116.9(2) . . ?
C26 C25 C22 118.3(2) . . ?
C30 C25 C22 121.5(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 116.8(2) . . ?
C27 C28 C31 119.0(2) . . ?
C29 C28 C31 121.7(2) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 117.0(2) . . ?
C36 C31 C28 118.1(2) . . ?
C32 C31 C28 122.7(2) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 117.5(2) . . ?
C33 C34 C5 119.7(2) . . ?
C35 C34 C5 120.1(2) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N1 C37 C1 109.6(2) . . ?
N1 C37 H37A 109.7 . . ?
C1 C37 H37A 109.7 . . ?
N1 C37 H37B 109.7 . . ?
C1 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N1 C38 N2 108.5(2) . . ?
N1 C38 H38 125.8 . . ?
N2 C38 H38 125.8 . . ?
C40 C39 N1 106.9(2) . . ?
C40 C39 H39 126.5 . . ?
N1 C39 H39 126.5 . . ?
C39 C40 N2 107.2(2) . . ?
C39 C40 H40 126.4 . . ?
N2 C40 H40 126.4 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl1 C42 Cl2 111.8(2) . . ?
Cl1 C42 H42A 109.3 . . ?
Cl2 C42 H42A 109.3 . . ?
Cl1 C42 H42B 109.3 . . ?
Cl2 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C43 175.4(4) . . ?

_refine_diff_density_max         2.213
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.131



_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_DC23101
_database_code_depnum_ccdc_archive 'CCDC 2310446'
loop_
_audit_author_name
_audit_author_address
'Dominic Schatz'
;Justus Liebig Universitaet
Germany
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H46 Au Br Cl8 N2'
_chemical_formula_weight         1319.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2999(5)
_cell_length_b                   14.4369(8)
_cell_length_c                   17.7726(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.815(2)
_cell_angle_gamma                90
_cell_volume                     2611.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.38

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    4.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker CMOS-PHOTONIII-C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            125126
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_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             4990
_reflns_number_gt                4793
_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       'APEX4 v2021.10-0 (Bruker-AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+20.3498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4990
_refine_ls_number_parameters     401
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.090
_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 0.38861(3) 0.750000 0.13319(2) 0.02884(12) Uani 1 2 d S T P . .
Br1 Br 0.49775(10) 0.750000 0.02313(5) 0.0650(4) Uani 1 2 d S T P . .
Cl1 Cl 0.0067(3) 0.250000 0.27160(17) 0.0615(7) Uani 1 2 d S T P . .
Cl2 Cl 0.3902(2) 0.250000 0.20452(13) 0.0416(5) Uani 1 2 d S T P . .
N1 N 0.3536(6) 0.750000 0.2982(4) 0.0249(13) Uani 1 2 d S T P . .
N2 N 0.1678(7) 0.750000 0.2258(4) 0.0280(14) Uani 1 2 d S T P . .
C1 C 0.5303(8) 0.750000 0.4087(5) 0.0327(18) Uani 1 2 d S T P . .
C2 C 0.5427(6) 0.6660(4) 0.4473(3) 0.0326(13) Uani 1 1 d . . . . .
H2 H 0.541225 0.609557 0.419740 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5572(6) 0.6649(4) 0.5266(3) 0.0320(13) Uani 1 1 d . . . . .
C4 C 0.5582(9) 0.750000 0.5641(5) 0.0331(18) Uani 1 2 d S T P . .
H4 H 0.559481 0.750000 0.617687 0.040 Uiso 1 2 calc R U P . .
C5 C 0.5905(6) 0.5836(4) 0.5780(3) 0.0308(12) Uani 1 1 d . . . . .
C6 C 0.7064(6) 0.5329(4) 0.5770(3) 0.0335(13) Uani 1 1 d . . . . .
H6 H 0.744248 0.530153 0.531525 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7663(6) 0.4868(4) 0.6414(3) 0.0319(12) Uani 1 1 d . . . . .
H7 H 0.844214 0.452284 0.639389 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7136(6) 0.4902(4) 0.7099(3) 0.0288(12) Uani 1 1 d . . . . .
C9 C 0.5874(6) 0.5267(4) 0.7063(3) 0.0285(12) Uani 1 1 d . . . . .
H9 H 0.541878 0.519689 0.748555 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5274(6) 0.5731(4) 0.6418(3) 0.0312(12) Uani 1 1 d . . . . .
H10 H 0.441933 0.598270 0.641011 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7967(6) 0.4833(4) 0.7859(3) 0.0290(12) Uani 1 1 d . . . . .
C12 C 0.9299(6) 0.5070(4) 0.7937(3) 0.0331(13) Uani 1 1 d . . . . .
H12 H 0.977097 0.495473 0.752713 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9940(6) 0.5470(4) 0.8600(4) 0.0347(13) Uani 1 1 d . . . . .
H13 H 1.084287 0.562721 0.863351 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9290(6) 0.5650(4) 0.9222(3) 0.0315(12) Uani 1 1 d . . . . .
C15 C 0.8070(6) 0.5199(4) 0.9204(3) 0.0315(12) Uani 1 1 d . . . . .
H15 H 0.768768 0.516472 0.965661 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7418(6) 0.4807(4) 0.8544(3) 0.0308(12) Uani 1 1 d . . . . .
H16 H 0.659127 0.451669 0.854824 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9634(6) 0.6522(4) 0.9675(3) 0.0309(12) Uani 1 1 d . . . . .
C18 C 1.0797(5) 0.7024(4) 0.9630(3) 0.0321(12) Uani 1 1 d . . . . .
H18 H 1.158876 0.669868 0.959940 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8604(5) 0.7022(4) 0.9921(3) 0.0306(12) Uani 1 1 d . . . . .
H19 H 0.789909 0.669787 1.008880 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4975(8) 0.750000 0.3230(5) 0.0347(19) Uani 1 2 d S T P . .
H20A H 0.536307 0.805484 0.302425 0.042 Uiso 0.5 1 calc R U P . .
H20B H 0.536307 0.694516 0.302425 0.042 Uiso 0.5 1 calc R U P . .
C21 C 0.2588(8) 0.750000 0.3451(5) 0.0292(17) Uani 1 2 d S T P . .
H21 H 0.272986 0.750000 0.399197 0.035 Uiso 1 2 calc R U P . .
C22 C 0.1424(8) 0.750000 0.2993(5) 0.0284(17) Uani 1 2 d S T P . .
H22 H 0.058239 0.750000 0.314840 0.034 Uiso 1 2 calc R U P . .
C23 C 0.2978(8) 0.750000 0.2233(4) 0.0253(16) Uani 1 2 d S T P . .
C24 C 0.0659(8) 0.750000 0.1587(5) 0.0363(19) Uani 1 2 d S T P . .
H24A H 0.101821 0.724324 0.115133 0.054 Uiso 0.5 1 calc R U P . .
H24B H 0.036071 0.813607 0.147112 0.054 Uiso 0.5 1 calc R U P . .
H24C H -0.008437 0.712069 0.168758 0.054 Uiso 0.5 1 calc R U P . .
C31 C 0.1828(9) 0.250000 0.2802(5) 0.039(2) Uani 1 2 d S T P . .
H31A H 0.219456 0.305647 0.308365 0.047 Uiso 0.5 1 calc R U P . .
H31B H 0.219456 0.194353 0.308365 0.047 Uiso 0.5 1 calc R U P . .
C32 C 0.2173(9) 0.250000 0.2018(5) 0.042(2) Uani 1 2 d S T P . .
H32A H 0.179190 0.305493 0.174071 0.050 Uiso 0.5 1 calc R U P . .
H32B H 0.179190 0.194507 0.174070 0.050 Uiso 0.5 1 calc R U P . .
Cl11 Cl 0.2439(4) 0.3340(3) 0.7803(3) 0.0621(11) Uani 0.5 1 d . . P A 1
Cl12 Cl 0.1870(4) 0.4959(3) 0.6618(2) 0.0610(10) Uani 0.5 1 d . . P A 1
C25 C 0.2876(13) 0.4458(6) 0.8059(7) 0.045(4) Uani 0.5 1 d G . P A 1
C26 C 0.2587(14) 0.5179(9) 0.7542(5) 0.049(4) Uani 0.5 1 d G . P A 1
C27 C 0.2924(19) 0.6083(8) 0.7760(7) 0.057(11) Uani 0.5 1 d G . P A 1
H27 H 0.272632 0.657571 0.740688 0.068 Uiso 0.5 1 calc R U P A 1
C28 C 0.3550(15) 0.6266(5) 0.8495(7) 0.051(4) Uani 0.5 1 d G . P A 1
H28 H 0.378020 0.688372 0.864356 0.061 Uiso 0.5 1 calc R U P A 1
C29 C 0.3839(10) 0.5545(8) 0.9012(5) 0.044(3) Uani 0.5 1 d G . P A 1
H29 H 0.426659 0.567001 0.951373 0.053 Uiso 0.5 1 calc R U P A 1
C30 C 0.3502(13) 0.4641(6) 0.8794(6) 0.044(4) Uani 0.5 1 d G . P A 1
H30 H 0.369910 0.414829 0.914723 0.053 Uiso 0.5 1 calc R U P A 1
Cl21 Cl 0.1813(3) 0.3632(3) 0.6854(2) 0.0502(8) Uani 0.5 1 d . . P B 2
Cl22 Cl 0.1635(4) 0.5707(3) 0.6356(3) 0.0603(10) Uani 0.5 1 d . . P B 2
C35 C 0.2508(9) 0.4462(6) 0.7485(6) 0.044(3) Uani 0.5 1 d G . P B 2
C36 C 0.2416(13) 0.5382(7) 0.7253(6) 0.039(3) Uani 0.5 1 d G . P B 2
C37 C 0.2954(17) 0.6077(5) 0.7746(7) 0.046(8) Uani 0.5 1 d G . P B 2
H37 H 0.289174 0.670614 0.758714 0.055 Uiso 0.5 1 calc R U P B 2
C38 C 0.3584(13) 0.5852(7) 0.8471(6) 0.049(4) Uani 0.5 1 d G . P B 2
H38 H 0.395204 0.632676 0.880816 0.058 Uiso 0.5 1 calc R U P B 2
C39 C 0.3676(11) 0.4932(8) 0.8704(6) 0.049(4) Uani 0.5 1 d G . P B 2
H39 H 0.410660 0.477774 0.919925 0.059 Uiso 0.5 1 calc R U P B 2
C40 C 0.3138(11) 0.4237(6) 0.8211(7) 0.043(4) Uani 0.5 1 d G . P B 2
H40 H 0.320085 0.360811 0.836931 0.051 Uiso 0.5 1 calc R U P B 2
ClB Cl 0.9526(7) 0.8284(5) 0.4507(3) 0.105(2) Uani 0.5 1 d D U P C -3
CB C 0.9268(14) 0.749(3) 0.5216(10) 0.088(5) Uani 0.5 1 d D U P C -3
HBA H 0.954620 0.775619 0.572718 0.105 Uiso 0.5 1 calc R U P C -3
HBB H 0.832470 0.732354 0.516637 0.105 Uiso 0.5 1 calc R U P C -3
ClA Cl 1.1916(7) 0.6958(5) 0.5403(3) 0.0966(17) Uani 0.5 1 d D U P C -3
CA C 1.0182(19) 0.6518(18) 0.5099(15) 0.108(7) Uani 0.5 1 d D U P C -3
HAA H 1.004528 0.630939 0.456157 0.130 Uiso 0.5 1 calc R U P C -3
HAB H 0.997116 0.600331 0.542781 0.130 Uiso 0.5 1 calc R U P C -3


_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 C23 1.975(7) . ?
Au1 Br1 2.4007(10) . ?
Cl1 C31 1.796(9) . ?
Cl2 C32 1.774(9) . ?
N1 C23 1.366(10) . ?
N1 C21 1.378(10) . ?
N1 C20 1.481(10) . ?
N2 C23 1.347(10) . ?
N2 C22 1.370(10) . ?
N2 C24 1.463(10) . ?
C1 C2 1.389(7) 4_575 ?
C1 C2 1.389(7) . ?
C1 C20 1.508(11) . ?
C2 C3 1.396(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 C5 1.494(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.399(8) . ?
C5 C6 1.403(9) . ?
C6 C7 1.386(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(8) . ?
C8 C11 1.488(8) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.400(8) . ?
C11 C16 1.419(8) . ?
C12 C13 1.386(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(8) . ?
C14 C17 1.508(9) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.406(8) . ?
C17 C18 1.412(8) . ?
C18 C18 1.376(13) 4_575 ?
C18 H18 0.9500 . ?
C19 C19 1.379(13) 4_575 ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.342(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.98(5) 4_575 ?
C24 H24B 0.980(15) 4_575 ?
C24 H24C 0.98(6) 4_575 ?
C31 C32 1.490(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl11 C25 1.718(9) . ?
Cl11 Cl11 2.425(7) 4_565 ?
Cl12 C26 1.725(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Cl21 C35 1.721(10) . ?
Cl22 C36 1.736(9) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
ClB CB 1.76(2) . ?
CB CA 1.72(4) . ?
CB HBA 0.9900 . ?
CB HBB 0.9900 . ?
ClA CA 1.90(2) . ?
CA HAA 0.9900 . ?
CA HAB 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
C23 Au1 Br1 179.7(2) . . ?
C23 N1 C21 111.0(7) . . ?
C23 N1 C20 122.9(6) . . ?
C21 N1 C20 126.1(7) . . ?
C23 N2 C22 111.5(7) . . ?
C23 N2 C24 124.5(7) . . ?
C22 N2 C24 124.0(7) . . ?
C2 C1 C2 121.5(8) 4_575 . ?
C2 C1 C20 119.2(4) 4_575 . ?
C2 C1 C20 119.2(4) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.6(6) . . ?
C2 C3 C5 127.3(5) . . ?
C4 C3 C5 114.5(5) . . ?
C3 C4 C3 123.2(8) 4_575 . ?
C3 C4 H4 118.4 4_575 . ?
C3 C4 H4 118.4 . . ?
C10 C5 C6 117.1(5) . . ?
C10 C5 C3 119.3(5) . . ?
C6 C5 C3 121.2(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 117.0(5) . . ?
C9 C8 C11 118.0(5) . . ?
C7 C8 C11 122.6(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C5 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12 C11 C16 115.9(5) . . ?
C12 C11 C8 119.4(5) . . ?
C16 C11 C8 122.1(5) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 115.3(6) . . ?
C13 C14 C17 118.3(5) . . ?
C15 C14 C17 122.2(5) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C19 C17 C18 116.2(6) . . ?
C19 C17 C14 117.9(5) . . ?
C18 C17 C14 122.0(5) . . ?
C18 C18 C17 120.8(4) 4_575 . ?
C18 C18 H18 119.6 4_575 . ?
C17 C18 H18 119.6 . . ?
C19 C19 C17 120.9(4) 4_575 . ?
C19 C19 H19 119.6 4_575 . ?
C17 C19 H19 119.6 . . ?
N1 C20 C1 111.1(7) . . ?
N1 C20 H20A 109.4 . . ?
C1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C1 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 N1 106.4(7) . . ?
C22 C21 H21 126.8 . . ?
N1 C21 H21 126.8 . . ?
C21 C22 N2 107.2(7) . . ?
C21 C22 H22 126.4 . . ?
N2 C22 H22 126.4 . . ?
N2 C23 N1 103.9(6) . . ?
N2 C23 Au1 128.6(6) . . ?
N1 C23 Au1 127.5(6) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C24 H24A 109.5(11) . 4_575 ?
H24A C24 H24A 44.4 . 4_575 ?
H24B C24 H24A 67.9 . 4_575 ?
H24C C24 H24A 139.1 . 4_575 ?
N2 C24 H24B 109.5(3) . 4_575 ?
H24A C24 H24B 67.9 . 4_575 ?
H24B C24 H24B 139.1 . 4_575 ?
H24C C24 H24B 44.5 . 4_575 ?
H24A C24 H24B 109.5 4_575 4_575 ?
N2 C24 H24C 109.5(14) . 4_575 ?
H24A C24 H24C 139.1 . 4_575 ?
H24B C24 H24C 44.4 . 4_575 ?
H24C C24 H24C 67.9 . 4_575 ?
H24A C24 H24C 109.5 4_575 4_575 ?
H24B C24 H24C 109.5 4_575 4_575 ?
C32 C31 Cl1 107.6(7) . . ?
C32 C31 H31A 110.2 . . ?
Cl1 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
Cl1 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 Cl2 110.9(6) . . ?
C31 C32 H32A 109.5 . . ?
Cl2 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
Cl2 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C25 Cl11 Cl11 160.0(5) . 4_565 ?
C26 C25 C30 120.0 . . ?
C26 C25 Cl11 120.5(8) . . ?
C30 C25 Cl11 119.5(8) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 Cl12 120.6(8) . . ?
C27 C26 Cl12 119.4(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 Cl21 118.0(7) . . ?
C40 C35 Cl21 122.0(7) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 Cl22 117.9(7) . . ?
C35 C36 Cl22 122.1(7) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
CA CB ClB 107.5(11) . . ?
CA CB HBA 110.2 . . ?
ClB CB HBA 110.2 . . ?
CA CB HBB 110.2 . . ?
ClB CB HBB 110.2 . . ?
HBA CB HBB 108.5 . . ?
CB CA ClA 101.7(18) . . ?
CB CA HAA 111.4 . . ?
ClA CA HAA 111.4 . . ?
CB CA HAB 111.4 . . ?
ClA CA HAB 111.4 . . ?
HAA CA HAB 109.3 . . ?

_refine_diff_density_max         2.497
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.141


