# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1548811'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H53 N2, Au Br Cl3'
_chemical_formula_sum            'C27 H53 Au Br Cl3.01 N2'
_chemical_formula_weight         789.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   8.4845(4)
_cell_length_b                   42.119(2)
_cell_length_c                   9.4482(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.912(2)
_cell_angle_gamma                90
_cell_volume                     3291.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.09

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1577
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.950
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,Madison, USA) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27789
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5785
_reflns_number_gt                5469
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+10.1620P] 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         5785
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.007
_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 0.24189(2) 0.78935(2) -0.16515(2) 0.01919(6) Uani 1 1 d . . . . .
Cl1 Cl -0.04044(8) 0.79038(2) -0.19005(7) 0.03350(17) Uani 0.6157 1 d . . P . .
Br1 Br -0.04044(8) 0.79038(2) -0.19005(7) 0.03350(17) Uani 0.3843 1 d . . P . .
Cl2 Cl 0.51951(10) 0.78703(2) -0.14683(9) 0.02762(19) Uani 0.8304 1 d . . P . .
Br2 Br 0.51951(10) 0.78703(2) -0.14683(9) 0.02762(19) Uani 0.1696 1 d . . P . .
Cl3 Cl 0.26232(9) 0.75032(2) 0.01466(7) 0.02970(16) Uani 0.6098 1 d . . P . .
Br3 Br 0.26232(9) 0.75032(2) 0.01466(7) 0.02970(16) Uani 0.3902 1 d . . P . .
Cl4 Cl 0.22375(11) 0.82949(2) -0.33309(10) 0.0274(2) Uani 0.9415 1 d . . P . .
Br4 Br 0.22375(11) 0.82949(2) -0.33309(10) 0.0274(2) Uani 0.0585 1 d . . P . .
N1 N 0.7411(4) 0.79233(8) 0.3693(4) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.9435(4) 0.80087(8) 0.2722(4) 0.0227(8) Uani 1 1 d . . . . .
C2 C 0.8945(5) 0.80138(10) 0.3951(5) 0.0233(9) Uani 1 1 d . . . . .
H2 H 0.9587 0.8073 0.4871 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6908(5) 0.78582(10) 0.2242(5) 0.0274(10) Uani 1 1 d . . . . .
H3 H 0.5862 0.7788 0.1759 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8164(6) 0.79115(11) 0.1632(5) 0.0288(10) Uani 1 1 d . . . . .
H4 H 0.8176 0.7887 0.0635 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6369(5) 0.79234(10) 0.4762(5) 0.0252(9) Uani 1 1 d . . . . .
H5A H 0.6847 0.7782 0.5584 0.030 Uiso 1 1 calc R U . . .
H5B H 0.5288 0.7839 0.4297 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6191(5) 0.82555(10) 0.5330(5) 0.0255(9) Uani 1 1 d . . . . .
H6A H 0.7268 0.8330 0.5859 0.031 Uiso 1 1 calc R U . . .
H6B H 0.5488 0.8245 0.6035 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5488(5) 0.84986(10) 0.4163(5) 0.0263(10) Uani 1 1 d . . . . .
H7A H 0.6307 0.8551 0.3600 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4541 0.8405 0.3486 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4975(6) 0.88006(11) 0.4813(5) 0.0287(10) Uani 1 1 d . . . . .
H8A H 0.4070 0.8749 0.5277 0.034 Uiso 1 1 calc R U . . .
H8B H 0.5888 0.8876 0.5584 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4449(5) 0.90698(10) 0.3746(5) 0.0259(9) Uani 1 1 d . . . . .
H9A H 0.3607 0.8991 0.2919 0.031 Uiso 1 1 calc R U . . .
H9B H 0.5385 0.9140 0.3360 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3786(5) 0.93515(10) 0.4428(5) 0.0283(10) Uani 1 1 d . . . . .
H10A H 0.4611 0.9421 0.5287 0.034 Uiso 1 1 calc R U . . .
H10B H 0.2824 0.9281 0.4775 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3312(5) 0.96350(10) 0.3422(5) 0.0256(9) Uani 1 1 d . . . . .
H11A H 0.4279 0.9710 0.3098 0.031 Uiso 1 1 calc R U . . .
H11B H 0.2506 0.9565 0.2551 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2612(5) 0.99095(10) 0.4120(5) 0.0271(10) Uani 1 1 d . . . . .
H12A H 0.3413 0.9978 0.4997 0.032 Uiso 1 1 calc R U . . .
H12B H 0.1638 0.9835 0.4435 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2155(5) 1.01935(10) 0.3123(5) 0.0264(10) Uani 1 1 d . . . . .
H13A H 0.1358 1.0125 0.2243 0.032 Uiso 1 1 calc R U . . .
H13B H 0.3130 1.0269 0.2811 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1445(6) 1.04685(10) 0.3811(5) 0.0282(10) Uani 1 1 d . . . . .
H14A H 0.0460 1.0395 0.4109 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2235 1.0536 0.4697 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1012(6) 1.07533(11) 0.2810(5) 0.0317(11) Uani 1 1 d . . . . .
H15A H 0.1996 1.0827 0.2508 0.038 Uiso 1 1 calc R U . . .
H15B H 0.0219 1.0686 0.1926 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0309(7) 1.10289(12) 0.3502(7) 0.0483(14) Uani 1 1 d . . . . .
H16A H 0.1086 1.1097 0.4380 0.072 Uiso 1 1 calc R U . . .
H16B H -0.0697 1.0962 0.3760 0.072 Uiso 1 1 calc R U . . .
H16C H 0.0083 1.1206 0.2814 0.072 Uiso 1 1 calc R U . . .
C17 C 1.1008(5) 0.81235(11) 0.2514(5) 0.0287(10) Uani 1 1 d . . . . .
H17A H 1.1501 0.7961 0.1993 0.034 Uiso 1 1 calc R U . A 1
H17B H 1.1745 0.8160 0.3472 0.034 Uiso 1 1 calc R U . A 1
C18 C 1.0796(6) 0.84319(11) 0.1647(5) 0.0291(10) Uani 1 1 d . . . . .
H18A H 1.1865 0.8500 0.1502 0.035 Uiso 1 1 calc R U . . .
H18B H 1.0095 0.8390 0.0677 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0066(6) 0.87010(11) 0.2357(5) 0.0295(10) Uani 1 1 d . . . . .
H19A H 1.0814 0.8756 0.3287 0.035 Uiso 1 1 calc R U . . .
H19B H 0.9041 0.8627 0.2580 0.035 Uiso 1 1 calc R U . . .
C1A C 0.9733(6) 0.89966(11) 0.1418(5) 0.0288(10) Uani 1 1 d . . . . .
H1AA H 1.0761 0.9072 0.1206 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.8997 0.8940 0.0483 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8981(6) 0.92657(11) 0.2115(5) 0.0294(10) Uani 1 1 d . . . . .
H20A H 0.9744 0.9330 0.3022 0.035 Uiso 1 1 calc R U . . .
H20B H 0.7986 0.9187 0.2379 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8557(6) 0.95558(11) 0.1145(5) 0.0290(10) Uani 1 1 d . . . . .
H21A H 0.9550 0.9633 0.0874 0.035 Uiso 1 1 calc R U . . .
H21B H 0.7787 0.9491 0.0242 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7818(5) 0.98268(11) 0.1838(5) 0.0292(10) Uani 1 1 d . . . . .
H22A H 0.6837 0.9748 0.2130 0.035 Uiso 1 1 calc R U . . .
H22B H 0.8598 0.9895 0.2729 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7364(6) 1.01120(11) 0.0849(5) 0.0305(10) Uani 1 1 d . . . . .
H23A H 0.6582 1.0043 -0.0040 0.037 Uiso 1 1 calc R U . . .
H23B H 0.8345 1.0189 0.0553 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6630(6) 1.03854(11) 0.1531(5) 0.0309(10) Uani 1 1 d . . . . .
H24A H 0.5646 1.0308 0.1821 0.037 Uiso 1 1 calc R U . . .
H24B H 0.7410 1.0453 0.2424 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6186(6) 1.06715(11) 0.0551(5) 0.0312(10) Uani 1 1 d . . . . .
H25A H 0.7172 1.0749 0.0265 0.037 Uiso 1 1 calc R U . . .
H25B H 0.5411 1.0604 -0.0343 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5448(6) 1.09437(12) 0.1229(5) 0.0373(12) Uani 1 1 d . . . . .
H26A H 0.6228 1.1014 0.2116 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4469 1.0866 0.1526 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4990(7) 1.12277(13) 0.0226(6) 0.0474(14) Uani 1 1 d . . . . .
H27A H 0.4221 1.1161 -0.0659 0.071 Uiso 1 1 calc R U . . .
H27B H 0.5962 1.1314 -0.0029 0.071 Uiso 1 1 calc R U . . .
H27C H 0.4491 1.1391 0.0721 0.071 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 Cl4 2.3002(10) . ?
Au1 Cl2 2.3250(9) . ?
Au1 Cl3 2.3425(7) . ?
Au1 Cl1 2.3544(7) . ?
N1 C2 1.325(5) . ?
N1 C3 1.369(5) . ?
N1 C5 1.484(5) . ?
N2 C2 1.318(5) . ?
N2 C4 1.376(6) . ?
N2 C17 1.473(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.340(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.518(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.518(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.525(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C1A 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1A C20 1.521(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C20 C21 1.521(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl4 Au1 Cl2 89.58(3) . . ?
Cl4 Au1 Cl3 177.26(3) . . ?
Cl2 Au1 Cl3 90.40(3) . . ?
Cl4 Au1 Cl1 90.45(3) . . ?
Cl2 Au1 Cl1 178.03(3) . . ?
Cl3 Au1 Cl1 89.67(3) . . ?
C2 N1 C3 108.4(4) . . ?
C2 N1 C5 125.8(4) . . ?
C3 N1 C5 125.6(4) . . ?
C2 N2 C4 108.4(4) . . ?
C2 N2 C17 125.8(4) . . ?
C4 N2 C17 125.4(4) . . ?
N2 C2 N1 108.9(4) . . ?
N2 C2 H2 125.6 . . ?
N1 C2 H2 125.6 . . ?
C4 C3 N1 107.3(4) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 107.1(4) . . ?
C3 C4 H4 126.5 . . ?
N2 C4 H4 126.5 . . ?
N1 C5 C6 111.2(3) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 114.7(4) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 111.8(4) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 115.2(4) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 112.6(4) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 114.8(4) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 113.6(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.7(4) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 114.0(4) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 113.5(4) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.5(4) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 110.5(4) . . ?
N2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 114.2(4) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C1A 113.3(4) . . ?
C18 C19 H19A 108.9 . . ?
C1A C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C1A C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C1A C19 113.6(4) . . ?
C20 C1A H1AA 108.9 . . ?
C19 C1A H1AA 108.9 . . ?
C20 C1A H1AB 108.9 . . ?
C19 C1A H1AB 108.9 . . ?
H1AA C1A H1AB 107.7 . . ?
C1A C20 C21 113.8(4) . . ?
C1A C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C1A C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 114.1(4) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 113.7(4) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 114.2(4) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 114.4(4) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 114.4(4) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 113.8(4) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C4 N2 C2 N1 0.1(5) . . . . ?
C17 N2 C2 N1 173.4(4) . . . . ?
C3 N1 C2 N2 0.0(5) . . . . ?
C5 N1 C2 N2 -174.4(4) . . . . ?
C2 N1 C3 C4 -0.1(5) . . . . ?
C5 N1 C3 C4 174.3(4) . . . . ?
N1 C3 C4 N2 0.1(5) . . . . ?
C2 N2 C4 C3 -0.1(5) . . . . ?
C17 N2 C4 C3 -173.5(4) . . . . ?
C2 N1 C5 C6 60.6(5) . . . . ?
C3 N1 C5 C6 -112.8(4) . . . . ?
N1 C5 C6 C7 58.2(5) . . . . ?
C5 C6 C7 C8 166.5(4) . . . . ?
C6 C7 C8 C9 173.0(4) . . . . ?
C7 C8 C9 C10 174.0(4) . . . . ?
C8 C9 C10 C11 177.3(4) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C11 C12 C13 C14 179.7(4) . . . . ?
C12 C13 C14 C15 179.2(4) . . . . ?
C13 C14 C15 C16 -179.8(4) . . . . ?
C2 N2 C17 C18 -107.8(5) . . . . ?
C4 N2 C17 C18 64.4(5) . . . . ?
N2 C17 C18 C19 59.9(5) . . . . ?
C17 C18 C19 C1A -175.1(4) . . . . ?
C18 C19 C1A C20 179.2(4) . . . . ?
C19 C1A C20 C21 -176.8(4) . . . . ?
C1A C20 C21 C22 -179.5(4) . . . . ?
C20 C21 C22 C23 -178.7(4) . . . . ?
C21 C22 C23 C24 -179.7(4) . . . . ?
C22 C23 C24 C25 179.6(4) . . . . ?
C23 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 -179.3(4) . . . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1548812'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H55 N2, Au Br0.93 Cl3.07'
_chemical_formula_sum            'C31 H55 Au Br0.92 Cl3.08 N2'
_chemical_formula_weight         835.55

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           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                   9.1187(2)
_cell_length_b                   10.1455(3)
_cell_length_c                   39.2531(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.2110(10)
_cell_angle_gamma                90
_cell_volume                     3631.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.3

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    5.314
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,Madison, USA) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104767
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         30.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10687
_reflns_number_gt                8429
_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    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+19.9544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         10687
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_restrained_S_all      1.452
_refine_ls_shift/su_max          0.006
_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 0.75552(3) -0.25148(3) 0.70541(2) 0.03563(8) Uani 1 1 d . . . . .
Cl1 Cl 1.00159(18) -0.25298(19) 0.69152(5) 0.0617(7) Uani 0.890(6) 1 d . . P .
.
Br1 Br 1.00159(18) -0.25298(19) 0.69152(5) 0.0617(7) Uani 0.110(6) 1 d . . P .
.
Cl2 Cl 0.51290(18) -0.2562(2) 0.71795(5) 0.0574(7) Uani 0.943(6) 1 d . . P . .
Br2 Br 0.51290(18) -0.2562(2) 0.71795(5) 0.0574(7) Uani 0.057(6) 1 d . . P . .
Cl3 Cl 0.78997(11) -0.42461(10) 0.74546(3) 0.0420(4) Uani 0.501(5) 1 d . . P .
.
Br3 Br 0.78997(11) -0.42461(10) 0.74546(3) 0.0420(4) Uani 0.499(5) 1 d . . P .
.
Cl4 Cl 0.71638(17) -0.08220(14) 0.66584(4) 0.0545(6) Uani 0.735(6) 1 d . . P .
.
Br4 Br 0.71638(17) -0.08220(14) 0.66584(4) 0.0545(6) Uani 0.265(6) 1 d . . P .
.
N1 N 0.0113(6) 0.2249(5) 0.69173(14) 0.0343(12) Uani 1 1 d . . . . .
N2 N 0.2027(6) 0.0961(5) 0.69190(14) 0.0372(12) Uani 1 1 d . . . . .
C1 C 0.0601(7) 0.1034(6) 0.68589(17) 0.0364(14) Uani 1 1 d . . . . .
H1 H 0.0008 0.0319 0.6785 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2517(7) 0.2186(6) 0.70273(16) 0.0353(14) Uani 1 1 d . . . . .
C3 C 0.1299(7) 0.3007(7) 0.70280(16) 0.0351(14) Uani 1 1 d . . . . .
C4 C 0.3889(8) 0.2648(9) 0.71286(19) 0.0492(18) Uani 1 1 d . . . . .
H4 H 0.4730 0.2095 0.7129 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3966(9) 0.3931(9) 0.7227(2) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.4887 0.4273 0.7298 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2756(9) 0.4761(8) 0.7229(2) 0.0493(19) Uani 1 1 d . . . . .
H6 H 0.2874 0.5652 0.7297 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1388(8) 0.4322(7) 0.71323(18) 0.0420(16) Uani 1 1 d . . . . .
H7 H 0.0552 0.4880 0.7137 0.050 Uiso 1 1 calc R U . . .
C8 C -0.1402(7) 0.2739(5) 0.68654(18) 0.0344(14) Uani 1 1 d . . . . .
H8A H -0.1737 0.3197 0.7074 0.041 Uiso 1 1 calc R U . . .
H8B H -0.2067 0.1985 0.6823 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1464(7) 0.3686(7) 0.65639(19) 0.0418(16) Uani 1 1 d . . . . .
H9A H -0.0791 0.4435 0.6607 0.050 Uiso 1 1 calc R U . . .
H9B H -0.1128 0.3225 0.6356 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2996(8) 0.4205(8) 0.65064(19) 0.0477(17) Uani 1 1 d . . . . .
H10A H -0.3441 0.4419 0.6729 0.057 Uiso 1 1 calc R U . . .
H10B H -0.3598 0.3507 0.6399 0.057 Uiso 1 1 calc R U . . .
C11 C -0.3025(11) 0.5444(10) 0.6279(2) 0.066(2) Uani 1 1 d . . . . .
H11A H -0.4046 0.5775 0.6268 0.079 Uiso 1 1 calc R U . . .
H11B H -0.2421 0.6135 0.6389 0.079 Uiso 1 1 calc R U . . .
C12 C -0.2492(12) 0.5253(9) 0.5927(2) 0.067(3) Uani 1 1 d . . . . .
H12A H -0.3185 0.4667 0.5805 0.080 Uiso 1 1 calc R U . . .
H12B H -0.1532 0.4798 0.5937 0.080 Uiso 1 1 calc R U . . .
C13 C -0.2317(13) 0.6510(10) 0.5722(2) 0.075(3) Uani 1 1 d . . . . .
H13A H -0.3281 0.6957 0.5711 0.089 Uiso 1 1 calc R U . . .
H13B H -0.1637 0.7100 0.5847 0.089 Uiso 1 1 calc R U . . .
C14 C -0.1766(15) 0.6345(10) 0.5372(3) 0.082(3) Uani 1 1 d . . . . .
H14A H -0.2492 0.5815 0.5243 0.098 Uiso 1 1 calc R U . . .
H14B H -0.0850 0.5823 0.5384 0.098 Uiso 1 1 calc R U . . .
C15 C -0.1461(14) 0.7556(10) 0.5174(2) 0.079(3) Uani 1 1 d . . . . .
H15A H -0.0739 0.8088 0.5303 0.095 Uiso 1 1 calc R U . . .
H15B H -0.2379 0.8076 0.5161 0.095 Uiso 1 1 calc R U . . .
C16 C -0.0901(15) 0.7389(11) 0.4822(3) 0.087(3) Uani 1 1 d . . . . .
H16A H -0.0023 0.6816 0.4834 0.104 Uiso 1 1 calc R U . . .
H16B H -0.1654 0.6906 0.4690 0.104 Uiso 1 1 calc R U . . .
C17 C -0.0501(13) 0.8580(10) 0.4627(2) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.0239 0.9070 0.4761 0.085 Uiso 1 1 calc R U . . .
H17B H -0.1384 0.9146 0.4612 0.085 Uiso 1 1 calc R U . . .
C18 C 0.0080(16) 0.8428(14) 0.4277(3) 0.102(4) Uani 1 1 d . . . . .
H18A H 0.0939 0.7833 0.4289 0.123 Uiso 1 1 calc R U . . .
H18B H -0.0678 0.7972 0.4139 0.123 Uiso 1 1 calc R U . . .
C19 C 0.0523(15) 0.9598(13) 0.4090(3) 0.100(4) Uani 1 1 d . . . . .
H19A H 0.0768 0.9355 0.3855 0.149 Uiso 1 1 calc R U . . .
H19B H 0.1384 0.9991 0.4201 0.149 Uiso 1 1 calc R U . . .
H19C H -0.0283 1.0237 0.4089 0.149 Uiso 1 1 calc R U . . .
C20 C 0.2945(8) -0.0213(7) 0.68607(19) 0.0444(17) Uani 1 1 d . . . . .
H20A H 0.2455 -0.0994 0.6960 0.053 Uiso 1 1 calc R U . . .
H20B H 0.3897 -0.0097 0.6979 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3215(9) -0.0453(7) 0.6489(2) 0.0479(18) Uani 1 1 d . . . . .
H21A H 0.2269 -0.0667 0.6378 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3861 -0.1232 0.6466 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3911(10) 0.0700(8) 0.63031(19) 0.0504(18) Uani 1 1 d . . . . .
H22A H 0.3218 0.1451 0.6304 0.060 Uiso 1 1 calc R U . . .
H22B H 0.4803 0.0976 0.6429 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4325(10) 0.0397(8) 0.5937(2) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.5045 -0.0333 0.5936 0.064 Uiso 1 1 calc R U . . .
H23B H 0.3441 0.0095 0.5813 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4974(12) 0.1570(8) 0.5752(2) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.5871 0.1853 0.5874 0.074 Uiso 1 1 calc R U . . .
H24B H 0.4264 0.2307 0.5761 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5363(12) 0.1321(8) 0.5381(2) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.6127 0.0629 0.5370 0.072 Uiso 1 1 calc R U . . .
H25B H 0.4484 0.0986 0.5260 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5912(13) 0.2536(10) 0.5200(2) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.6802 0.2857 0.5319 0.086 Uiso 1 1 calc R U . . .
H26B H 0.5156 0.3234 0.5217 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6275(12) 0.2319(8) 0.4825(2) 0.066(3) Uani 1 1 d . . . . .
H27A H 0.5402 0.1956 0.4707 0.080 Uiso 1 1 calc R U . . .
H27B H 0.7074 0.1662 0.4807 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6746(14) 0.3589(9) 0.4647(2) 0.077(3) Uani 1 1 d . . . . .
H28A H 0.5958 0.4253 0.4672 0.092 Uiso 1 1 calc R U . . .
H28B H 0.7633 0.3938 0.4762 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7073(13) 0.3406(10) 0.4272(2) 0.074(3) Uani 1 1 d . . . . .
H29A H 0.6211 0.3002 0.4159 0.089 Uiso 1 1 calc R U . . .
H29B H 0.7911 0.2794 0.4247 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7439(16) 0.4716(12) 0.4096(3) 0.097(4) Uani 1 1 d . . . . .
H30A H 0.6630 0.5346 0.4137 0.117 Uiso 1 1 calc R U . . .
H30B H 0.8338 0.5085 0.4201 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7666(16) 0.4596(15) 0.3723(3) 0.117(5) Uani 1 1 d . . . . .
H31A H 0.6798 0.4195 0.3618 0.176 Uiso 1 1 calc R U . . .
H31B H 0.8525 0.4042 0.3680 0.176 Uiso 1 1 calc R U . . .
H31C H 0.7825 0.5473 0.3626 0.176 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 Cl2 2.2687(17) . ?
Au1 Cl1 2.3112(17) . ?
Au1 Cl4 2.3422(14) . ?
Au1 Cl3 2.3772(11) . ?
N1 C1 1.332(8) . ?
N1 C3 1.395(9) . ?
N1 C8 1.481(8) . ?
N2 C1 1.323(8) . ?
N2 C2 1.387(8) . ?
N2 C20 1.474(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(9) . ?
C2 C4 1.393(10) . ?
C3 C7 1.398(10) . ?
C4 C5 1.359(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.525(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.509(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.543(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.479(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.476(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.482(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.482(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.478(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.482(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.452(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.499(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.482(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
Cl2 Au1 Cl1 178.06(8) . . ?
Cl2 Au1 Cl4 90.74(6) . . ?
Cl1 Au1 Cl4 89.65(6) . . ?
Cl2 Au1 Cl3 88.14(5) . . ?
Cl1 Au1 Cl3 91.44(5) . . ?
Cl4 Au1 Cl3 178.79(5) . . ?
C1 N1 C3 107.8(6) . . ?
C1 N1 C8 126.8(6) . . ?
C3 N1 C8 125.4(5) . . ?
C1 N2 C2 108.7(6) . . ?
C1 N2 C20 125.1(6) . . ?
C2 N2 C20 126.1(6) . . ?
N2 C1 N1 110.5(6) . . ?
N2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
N2 C2 C3 106.3(6) . . ?
N2 C2 C4 132.6(7) . . ?
C3 C2 C4 121.0(7) . . ?
C2 C3 N1 106.8(6) . . ?
C2 C3 C7 121.8(7) . . ?
N1 C3 C7 131.4(7) . . ?
C5 C4 C2 116.7(7) . . ?
C5 C4 H4 121.7 . . ?
C2 C4 H4 121.7 . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 121.5(7) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C3 116.2(7) . . ?
C6 C7 H7 121.9 . . ?
C3 C7 H7 121.9 . . ?
N1 C8 C9 110.5(5) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.6(6) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.7(7) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 115.4(8) . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 114.8(8) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 115.8(8) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 117.5(9) . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 C16 117.4(9) . . ?
C14 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
C16 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C17 C16 C15 118.4(9) . . ?
C17 C16 H16A 107.7 . . ?
C15 C16 H16A 107.7 . . ?
C17 C16 H16B 107.7 . . ?
C15 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C16 C17 H17B 107.6 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C19 C18 C17 118.9(11) . . ?
C19 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 112.2(6) . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 114.4(6) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 113.9(7) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.3(7) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 115.0(7) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 113.1(7) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 114.1(7) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 112.4(7) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.4(8) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 112.1(8) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 113.9(11) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C2 N2 C1 N1 0.8(7) . . . . ?
C20 N2 C1 N1 -176.1(6) . . . . ?
C3 N1 C1 N2 -1.0(7) . . . . ?
C8 N1 C1 N2 177.2(6) . . . . ?
C1 N2 C2 C3 -0.2(7) . . . . ?
C20 N2 C2 C3 176.6(6) . . . . ?
C1 N2 C2 C4 178.7(7) . . . . ?
C20 N2 C2 C4 -4.5(12) . . . . ?
N2 C2 C3 N1 -0.4(7) . . . . ?
C4 C2 C3 N1 -179.5(6) . . . . ?
N2 C2 C3 C7 178.5(6) . . . . ?
C4 C2 C3 C7 -0.6(10) . . . . ?
C1 N1 C3 C2 0.9(7) . . . . ?
C8 N1 C3 C2 -177.4(6) . . . . ?
C1 N1 C3 C7 -177.9(7) . . . . ?
C8 N1 C3 C7 3.9(11) . . . . ?
N2 C2 C4 C5 -178.7(7) . . . . ?
C3 C2 C4 C5 0.1(10) . . . . ?
C2 C4 C5 C6 -0.2(12) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C6 C7 C3 -1.2(11) . . . . ?
C2 C3 C7 C6 1.1(10) . . . . ?
N1 C3 C7 C6 179.7(7) . . . . ?
C1 N1 C8 C9 -109.6(7) . . . . ?
C3 N1 C8 C9 68.3(8) . . . . ?
N1 C8 C9 C10 -179.8(6) . . . . ?
C8 C9 C10 C11 163.2(7) . . . . ?
C9 C10 C11 C12 63.0(11) . . . . ?
C10 C11 C12 C13 -171.5(9) . . . . ?
C11 C12 C13 C14 179.2(10) . . . . ?
C12 C13 C14 C15 -175.0(11) . . . . ?
C13 C14 C15 C16 179.7(11) . . . . ?
C14 C15 C16 C17 -176.3(11) . . . . ?
C15 C16 C17 C18 179.2(12) . . . . ?
C16 C17 C18 C19 -177.7(12) . . . . ?
C1 N2 C20 C21 73.4(9) . . . . ?
C2 N2 C20 C21 -102.9(8) . . . . ?
N2 C20 C21 C22 56.5(9) . . . . ?
C20 C21 C22 C23 173.9(7) . . . . ?
C21 C22 C23 C24 178.2(8) . . . . ?
C22 C23 C24 C25 -178.3(8) . . . . ?
C23 C24 C25 C26 176.3(9) . . . . ?
C24 C25 C26 C27 -178.6(9) . . . . ?
C25 C26 C27 C28 176.9(10) . . . . ?
C26 C27 C28 C29 -178.4(10) . . . . ?
C27 C28 C29 C30 176.0(11) . . . . ?
C28 C29 C30 C31 -176.0(12) . . . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.116

