# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_dm-61
_database_code_depnum_ccdc_archive 'CCDC 1509392'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Au Br N2 O4'
_chemical_formula_sum            'C30 H28 Au Br N2 O4'
_chemical_formula_weight         757.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2203(3)
_cell_length_b                   17.0001(7)
_cell_length_c                   21.4579(8)
_cell_angle_alpha                72.425(4)
_cell_angle_beta                 85.000(3)
_cell_angle_gamma                84.651(3)
_cell_volume                     2840.73(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    11.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'not recorded'
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_standards_number         'not recorded'
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20703
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         77.50
_reflns_number_total             9362
_reflns_number_gt                7601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Agilent Gemini'
_computing_cell_refinement       CrisAlisPro
_computing_data_reduction        CrisAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0777P)²+1.0804P] 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         9362
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.35662(3) 0.792413(18) 0.351549(14) 0.05098(10) Uani 1 1 d . . .
Au2 Au 1.76713(3) 0.693655(17) -0.277596(14) 0.04937(10) Uani 1 1 d . . .
Br1 Br -0.39961(12) 0.65466(6) 0.35295(5) 0.0754(3) Uani 1 1 d . . .
Br2 Br 1.82640(13) 0.83179(6) -0.28726(6) 0.0780(3) Uani 1 1 d . . .
C1 C -0.3194(8) 0.9050(4) 0.3553(3) 0.0461(14) Uani 1 1 d . . .
C33 C 1.7100(8) 0.5791(4) -0.2697(3) 0.0458(14) Uani 1 1 d . . .
O4 O 0.3631(5) 0.8774(3) -0.0093(2) 0.0550(12) Uani 1 1 d . . .
O7 O 1.0452(6) 0.6705(4) 0.0889(3) 0.0625(14) Uani 1 1 d . . .
C36 C 1.8571(9) 0.5599(4) -0.3703(4) 0.0520(16) Uani 1 1 d . . .
N2 N -0.2366(9) 0.9647(4) 0.3153(3) 0.0586(15) Uani 1 1 d . . .
N1 N -0.3738(8) 0.9328(4) 0.4065(3) 0.0582(15) Uani 1 1 d . . .
N4 N 1.6153(8) 0.5314(4) -0.2207(3) 0.0582(15) Uani 1 1 d . . .
O6 O 0.5497(7) 0.6699(4) 0.0913(3) 0.0819(19) Uani 1 1 d . . .
C22 C 0.3108(8) 0.9248(5) 0.0816(3) 0.0526(17) Uani 1 1 d . . .
H22A H 0.1995 0.9275 0.0756 0.063 Uiso 1 1 calc R . .
C27 C 0.3759(9) 0.8328(5) -0.1030(3) 0.0578(18) Uani 1 1 d . . .
C13 C -0.1571(10) 0.9645(5) 0.2508(3) 0.0594(19) Uani 1 1 d . . .
H13A H -0.2082 1.0095 0.2172 0.071 Uiso 1 1 calc R . .
H13B H -0.1769 0.9132 0.2427 0.071 Uiso 1 1 calc R . .
C57 C 0.9470(10) 0.6930(5) 0.1372(4) 0.061(2) Uani 1 1 d . . .
O5 O 0.5842(7) 0.6261(4) -0.0151(4) 0.092(2) Uani 1 1 d . . .
H1B H 0.5361 0.6389 0.0160 0.137 Uiso 1 1 calc R . .
N3 N 1.7519(7) 0.5355(4) -0.3107(3) 0.0538(14) Uani 1 1 d . . .
C21 C 0.4243(8) 0.8994(4) 0.0397(3) 0.0498(16) Uani 1 1 d . . .
C45 C 1.5408(9) 0.5529(5) -0.1628(4) 0.063(2) Uani 1 1 d . . .
H45A H 1.5797 0.6048 -0.1622 0.075 Uiso 1 1 calc R . .
H45B H 1.5746 0.5105 -0.1236 0.075 Uiso 1 1 calc R . .
C63 C 1.2928(10) 0.7513(5) 0.2114(4) 0.068(2) Uani 1 1 d . . .
H63A H 1.4032 0.7604 0.2018 0.081 Uiso 1 1 calc R . .
C41 C 2.0264(9) 0.5505(5) -0.3636(4) 0.0587(18) Uani 1 1 d . . .
C38 C 1.8964(11) 0.6082(6) -0.4847(4) 0.070(2) Uani 1 1 d . . .
H38A H 1.8532 0.6267 -0.5257 0.084 Uiso 1 1 calc R . .
O8 O 1.1147(7) 0.5852(4) -0.1028(3) 0.0760(17) Uani 1 1 d . . .
C28 C 0.4582(11) 0.8192(7) -0.1590(4) 0.083(3) Uani 1 1 d . . .
H28A H 0.5705 0.8242 -0.1662 0.099 Uiso 1 1 calc R . .
C34 C 1.6835(11) 0.4595(5) -0.2896(5) 0.073(2) Uani 1 1 d . . .
H34A H 1.6947 0.4186 -0.3106 0.087 Uiso 1 1 calc R . .
C5 C -0.3930(9) 0.8430(5) 0.5191(3) 0.0558(17) Uani 1 1 d . . .
C46 C 1.3604(10) 0.5607(6) -0.1623(4) 0.067(2) Uani 1 1 d . . .
H46A H 1.3209 0.5092 -0.1634 0.081 Uiso 1 1 calc R . .
H46B H 1.3258 0.6040 -0.2009 0.081 Uiso 1 1 calc R . .
C54 C 1.0854(9) 0.6265(5) -0.0042(4) 0.0600(19) Uani 1 1 d . . .
H54A H 1.1979 0.6258 -0.0016 0.072 Uiso 1 1 calc R . .
C25 C 0.4653(9) 0.8516(4) -0.0540(3) 0.0548(17) Uani 1 1 d . . .
C47 C 1.2878(9) 0.5816(5) -0.1007(4) 0.063(2) Uani 1 1 d . . .
H47A H 1.3234 0.5393 -0.0618 0.075 Uiso 1 1 calc R . .
H47B H 1.3224 0.6343 -0.1001 0.075 Uiso 1 1 calc R . .
C9 C -0.6400(10) 0.8863(6) 0.4594(4) 0.066(2) Uani 1 1 d . . .
C12 C -0.7505(13) 0.7468(7) 0.6301(5) 0.098(4) Uani 1 1 d . . .
H12A H -0.8632 0.7505 0.6204 0.147 Uiso 1 1 calc R . .
H12B H -0.7418 0.7683 0.6662 0.147 Uiso 1 1 calc R . .
H12C H -0.7085 0.6900 0.6415 0.147 Uiso 1 1 calc R . .
C37 C 1.7900(10) 0.5872(5) -0.4306(4) 0.0605(19) Uani 1 1 d . . .
C19 C 0.6445(9) 0.9187(5) 0.0988(4) 0.066(2) Uani 1 1 d . . .
C23 C 0.7049(8) 0.8684(5) -0.0005(4) 0.062(2) Uani 1 1 d . . .
C53 C 0.9766(9) 0.6487(5) 0.0417(4) 0.0574(18) Uani 1 1 d . . .
C49 C 1.0213(9) 0.6052(5) -0.0540(4) 0.0607(19) Uani 1 1 d . . .
C56 C 0.7843(9) 0.6916(5) 0.1387(4) 0.064(2) Uani 1 1 d . . .
H56A H 0.7220 0.7049 0.1729 0.077 Uiso 1 1 calc R . .
C20 C 0.5917(9) 0.8951(5) 0.0458(4) 0.0552(17) Uani 1 1 d . . .
C18 C 0.5338(10) 0.9435(6) 0.1404(4) 0.072(2) Uani 1 1 d . . .
H18A H 0.5696 0.9589 0.1747 0.086 Uiso 1 1 calc R . .
O2 O 0.8577(6) 0.8650(4) 0.0040(4) 0.0852(19) Uani 1 1 d . . .
C55 C 0.7000(9) 0.6709(5) 0.0903(4) 0.066(2) Uani 1 1 d . . .
C50 C 0.8551(10) 0.6063(6) -0.0583(5) 0.071(2) Uani 1 1 d . . .
H50A H 0.8149 0.5931 -0.0928 0.086 Uiso 1 1 calc R . .
C7 C -0.6537(10) 0.7960(5) 0.5714(4) 0.062(2) Uani 1 1 d . . .
C3 C -0.3223(13) 1.0096(5) 0.3985(4) 0.077(3) Uani 1 1 d . . .
H3A H -0.3446 1.0416 0.4269 0.092 Uiso 1 1 calc R . .
C60 C 0.9701(11) 0.7226(6) 0.2420(4) 0.069(2) Uani 1 1 d . . .
H60A H 0.8610 0.7113 0.2533 0.083 Uiso 1 1 calc R . .
C40 C 2.1241(10) 0.5716(5) -0.4204(4) 0.067(2) Uani 1 1 d . . .
H40A H 2.2370 0.5642 -0.4175 0.080 Uiso 1 1 calc R . .
C35 C 1.5981(11) 0.4570(5) -0.2331(5) 0.076(3) Uani 1 1 d . . .
H35A H 1.5387 0.4137 -0.2070 0.091 Uiso 1 1 calc R . .
C51 C 0.7482(10) 0.6270(5) -0.0117(4) 0.064(2) Uani 1 1 d . . .
C24 C 0.6303(9) 0.8473(5) -0.0508(4) 0.067(2) Uani 1 1 d . . .
H24A H 0.6971 0.8300 -0.0822 0.080 Uiso 1 1 calc R . .
C59 C 1.0430(9) 0.7163(5) 0.1813(4) 0.0567(18) Uani 1 1 d . . .
C61 C 1.0564(12) 0.7446(6) 0.2834(5) 0.080(3) Uani 1 1 d . . .
H61A H 1.0049 0.7502 0.3223 0.096 Uiso 1 1 calc R . .
C30 C 0.2091(12) 0.7915(6) -0.1945(4) 0.074(2) Uani 1 1 d . . .
H30A H 0.1531 0.7765 -0.2245 0.089 Uiso 1 1 calc R . .
C62 C 1.2189(12) 0.7590(6) 0.2699(4) 0.075(2) Uani 1 1 d . . .
H62A H 1.2779 0.7737 0.2992 0.090 Uiso 1 1 calc R . .
C52 C 0.8085(9) 0.6494(5) 0.0394(4) 0.0568(18) Uani 1 1 d . . .
C17 C 0.3653(9) 0.9463(5) 0.1327(4) 0.0592(19) Uani 1 1 d . . .
C64 C 1.2077(9) 0.7305(5) 0.1672(4) 0.0592(18) Uani 1 1 d . . .
H64A H 1.2599 0.7260 0.1281 0.071 Uiso 1 1 calc R . .
C29 C 0.3726(12) 0.7985(7) -0.2034(4) 0.081(3) Uani 1 1 d . . .
H29A H 0.4285 0.7892 -0.2403 0.097 Uiso 1 1 calc R . .
C11 C -0.2100(10) 0.8410(8) 0.5213(5) 0.097(4) Uani 1 1 d . . .
H11A H -0.1780 0.8081 0.5639 0.146 Uiso 1 1 calc R . .
H11B H -0.1776 0.8962 0.5127 0.146 Uiso 1 1 calc R . .
H11C H -0.1576 0.8172 0.4887 0.146 Uiso 1 1 calc R . .
C32 C 0.2075(9) 0.8266(5) -0.0943(4) 0.062(2) Uani 1 1 d . . .
H32A H 0.1499 0.8357 -0.0576 0.074 Uiso 1 1 calc R . .
C42 C 1.6059(11) 0.5913(7) -0.4363(5) 0.086(3) Uani 1 1 d . . .
H42A H 1.5819 0.6119 -0.4816 0.129 Uiso 1 1 calc R . .
H42B H 1.5520 0.6275 -0.4130 0.129 Uiso 1 1 calc R . .
H42C H 1.5675 0.5369 -0.4179 0.129 Uiso 1 1 calc R . .
C43 C 2.1764(14) 0.6256(8) -0.5423(5) 0.106(4) Uani 1 1 d . . .
H43A H 2.1134 0.6462 -0.5803 0.158 Uiso 1 1 calc R . .
H43B H 2.2437 0.5773 -0.5452 0.158 Uiso 1 1 calc R . .
H43C H 2.2447 0.6674 -0.5402 0.158 Uiso 1 1 calc R . .
C31 C 0.1269(11) 0.8069(6) -0.1403(4) 0.068(2) Uani 1 1 d . . .
H31A H 0.0139 0.8040 -0.1347 0.081 Uiso 1 1 calc R . .
C39 C 2.0631(11) 0.6034(6) -0.4819(4) 0.070(2) Uani 1 1 d . . .
C4 C -0.4724(9) 0.8868(4) 0.4628(3) 0.0484(15) Uani 1 1 d . . .
C44 C 2.1005(11) 0.5195(6) -0.2977(4) 0.079(3) Uani 1 1 d . . .
H44A H 2.2177 0.5179 -0.3040 0.118 Uiso 1 1 calc R . .
H44B H 2.0674 0.4649 -0.2753 0.118 Uiso 1 1 calc R . .
H44C H 2.0635 0.5560 -0.2721 0.118 Uiso 1 1 calc R . .
C2 C -0.2327(14) 1.0292(5) 0.3411(4) 0.085(3) Uani 1 1 d . . .
H2A H -0.1785 1.0773 0.3225 0.101 Uiso 1 1 calc R . .
C8 C -0.7262(9) 0.8390(6) 0.5152(4) 0.068(2) Uani 1 1 d . . .
H8A H -0.8384 0.8368 0.5139 0.082 Uiso 1 1 calc R . .
C6 C -0.4882(10) 0.7996(5) 0.5723(4) 0.065(2) Uani 1 1 d . . .
H6A H -0.4375 0.7714 0.6106 0.078 Uiso 1 1 calc R . .
C10 C -0.7217(13) 0.9342(9) 0.3975(5) 0.108(4) Uani 1 1 d . . .
H10A H -0.6412 0.9624 0.3654 0.162 Uiso 1 1 calc R . .
H10B H -0.8035 0.9739 0.4069 0.162 Uiso 1 1 calc R . .
H10C H -0.7723 0.8967 0.3808 0.162 Uiso 1 1 calc R . .
O3 O 0.2689(6) 0.9704(4) 0.1785(3) 0.0679(15) Uani 1 1 d . . .
O1 O 0.8086(7) 0.9159(5) 0.1064(4) 0.092(2) Uani 1 1 d . . .
H1A H 0.8600 0.9000 0.0775 0.138 Uiso 1 1 calc R . .
C15 C 0.0955(9) 0.9663(5) 0.1793(4) 0.0574(18) Uani 1 1 d . . .
H15A H 0.0707 0.9143 0.1736 0.069 Uiso 1 1 calc R . .
H15B H 0.0501 1.0112 0.1440 0.069 Uiso 1 1 calc R . .
C14 C 0.0239(9) 0.9733(5) 0.2446(4) 0.0592(18) Uani 1 1 d . . .
H14A H 0.0758 0.9306 0.2795 0.071 Uiso 1 1 calc R . .
H14B H 0.0449 1.0266 0.2489 0.071 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.993(6) . ?
Au1 Br1 2.3916(9) . ?
Au2 C33 1.999(6) . ?
Au2 Br2 2.3868(9) . ?
C1 N2 1.315(9) . ?
C1 N1 1.348(9) . ?
C33 N3 1.317(9) . ?
C33 N4 1.353(8) . ?
O4 C25 1.364(9) . ?
O4 C21 1.366(9) . ?
O7 C53 1.359(10) . ?
O7 C57 1.381(9) . ?
C36 C37 1.382(11) . ?
C36 C41 1.401(10) . ?
C36 N3 1.453(9) . ?
N2 C2 1.375(10) . ?
N2 C13 1.478(10) . ?
N1 C3 1.367(10) . ?
N1 C4 1.450(9) . ?
N4 C35 1.389(10) . ?
N4 C45 1.467(10) . ?
O6 C55 1.236(9) . ?
C22 C21 1.371(10) . ?
C22 C17 1.377(11) . ?
C27 C32 1.390(10) . ?
C27 C28 1.396(12) . ?
C27 C25 1.460(11) . ?
C13 C14 1.500(10) . ?
C57 C56 1.337(11) . ?
C57 C59 1.446(12) . ?
O5 C51 1.358(9) . ?
N3 C34 1.388(9) . ?
C21 C20 1.386(9) . ?
C45 C46 1.476(11) . ?
C63 C64 1.368(12) . ?
C63 C62 1.384(12) . ?
C41 C40 1.371(11) . ?
C41 C44 1.511(11) . ?
C38 C37 1.368(11) . ?
C38 C39 1.371(12) . ?
O8 C49 1.353(9) . ?
O8 C47 1.423(9) . ?
C28 C29 1.375(13) . ?
C34 C35 1.339(12) . ?
C5 C6 1.379(10) . ?
C5 C4 1.395(9) . ?
C5 C11 1.506(11) . ?
C46 C47 1.528(11) . ?
C54 C49 1.384(11) . ?
C54 C53 1.385(11) . ?
C25 C24 1.358(10) . ?
C9 C4 1.387(10) . ?
C9 C8 1.400(12) . ?
C9 C10 1.511(12) . ?
C12 C7 1.495(11) . ?
C37 C42 1.523(11) . ?
C19 C18 1.348(12) . ?
C19 O1 1.368(9) . ?
C19 C20 1.426(12) . ?
C23 O2 1.263(9) . ?
C23 C24 1.435(12) . ?
C23 C20 1.447(11) . ?
C53 C52 1.386(10) . ?
C49 C50 1.376(11) . ?
C56 C55 1.440(12) . ?
C18 C17 1.404(10) . ?
C55 C52 1.461(11) . ?
C50 C51 1.377(12) . ?
C7 C8 1.361(12) . ?
C7 C6 1.370(11) . ?
C3 C2 1.346(12) . ?
C60 C61 1.338(13) . ?
C60 C59 1.417(11) . ?
C40 C39 1.385(12) . ?
C51 C52 1.406(12) . ?
C59 C64 1.389(10) . ?
C61 C62 1.371(13) . ?
C30 C29 1.353(13) . ?
C30 C31 1.376(12) . ?
C17 O3 1.344(10) . ?
C32 C31 1.370(11) . ?
C43 C39 1.500(12) . ?
O3 C15 1.432(8) . ?
C15 C14 1.508(10) . ?

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 Br1 177.1(2) . . ?
C33 Au2 Br2 178.19(19) . . ?
N2 C1 N1 105.3(6) . . ?
N2 C1 Au1 131.7(5) . . ?
N1 C1 Au1 122.9(5) . . ?
N3 C33 N4 106.0(6) . . ?
N3 C33 Au2 128.1(5) . . ?
N4 C33 Au2 125.9(5) . . ?
C25 O4 C21 120.8(6) . . ?
C53 O7 C57 120.1(6) . . ?
C37 C36 C41 122.5(7) . . ?
C37 C36 N3 120.2(7) . . ?
C41 C36 N3 117.2(7) . . ?
C1 N2 C2 111.0(6) . . ?
C1 N2 C13 125.8(6) . . ?
C2 N2 C13 123.2(7) . . ?
C1 N1 C3 110.9(6) . . ?
C1 N1 C4 124.5(6) . . ?
C3 N1 C4 124.6(7) . . ?
C33 N4 C35 109.5(6) . . ?
C33 N4 C45 126.3(6) . . ?
C35 N4 C45 124.1(6) . . ?
C21 C22 C17 118.5(7) . . ?
C32 C27 C28 118.7(8) . . ?
C32 C27 C25 120.6(7) . . ?
C28 C27 C25 120.7(8) . . ?
N2 C13 C14 114.3(6) . . ?
C56 C57 O7 120.3(8) . . ?
C56 C57 C59 128.2(8) . . ?
O7 C57 C59 111.4(7) . . ?
C33 N3 C34 111.3(6) . . ?
C33 N3 C36 126.5(6) . . ?
C34 N3 C36 122.2(7) . . ?
O4 C21 C22 115.9(6) . . ?
O4 C21 C20 120.8(7) . . ?
C22 C21 C20 123.3(7) . . ?
N4 C45 C46 111.7(7) . . ?
C64 C63 C62 121.8(8) . . ?
C40 C41 C36 116.5(8) . . ?
C40 C41 C44 120.8(8) . . ?
C36 C41 C44 122.8(7) . . ?
C37 C38 C39 123.7(8) . . ?
C49 O8 C47 118.0(7) . . ?
C29 C28 C27 119.8(9) . . ?
C35 C34 N3 106.2(7) . . ?
C6 C5 C4 117.4(7) . . ?
C6 C5 C11 121.2(7) . . ?
C4 C5 C11 121.5(7) . . ?
C45 C46 C47 110.0(7) . . ?
C49 C54 C53 117.9(7) . . ?
C24 C25 O4 120.8(8) . . ?
C24 C25 C27 127.0(8) . . ?
O4 C25 C27 112.2(6) . . ?
O8 C47 C46 106.5(7) . . ?
C4 C9 C8 116.8(7) . . ?
C4 C9 C10 120.4(8) . . ?
C8 C9 C10 122.8(8) . . ?
C38 C37 C36 117.1(8) . . ?
C38 C37 C42 121.7(8) . . ?
C36 C37 C42 121.2(7) . . ?
C18 C19 O1 120.8(8) . . ?
C18 C19 C20 120.3(7) . . ?
O1 C19 C20 119.0(8) . . ?
O2 C23 C24 123.8(8) . . ?
O2 C23 C20 121.1(8) . . ?
C24 C23 C20 115.1(7) . . ?
O7 C53 C54 115.8(7) . . ?
O7 C53 C52 122.0(7) . . ?
C54 C53 C52 122.3(8) . . ?
O8 C49 C50 115.1(8) . . ?
O8 C49 C54 123.4(7) . . ?
C50 C49 C54 121.4(8) . . ?
C57 C56 C55 123.7(8) . . ?
C21 C20 C19 117.0(7) . . ?
C21 C20 C23 120.4(7) . . ?
C19 C20 C23 122.6(7) . . ?
C19 C18 C17 120.9(8) . . ?
O6 C55 C56 124.0(8) . . ?
O6 C55 C52 122.0(9) . . ?
C56 C55 C52 114.0(7) . . ?
C49 C50 C51 120.2(9) . . ?
C8 C7 C6 117.5(7) . . ?
C8 C7 C12 121.5(8) . . ?
C6 C7 C12 121.0(9) . . ?
C2 C3 N1 105.9(8) . . ?
C61 C60 C59 120.7(9) . . ?
C41 C40 C39 123.3(8) . . ?
C34 C35 N4 107.0(7) . . ?
O5 C51 C50 120.2(8) . . ?
O5 C51 C52 119.7(8) . . ?
C50 C51 C52 120.0(8) . . ?
C25 C24 C23 122.1(8) . . ?
C64 C59 C60 118.0(8) . . ?
C64 C59 C57 122.3(7) . . ?
C60 C59 C57 119.7(7) . . ?
C60 C61 C62 121.7(9) . . ?
C29 C30 C31 118.9(9) . . ?
C61 C62 C63 118.2(9) . . ?
C53 C52 C51 118.1(7) . . ?
C53 C52 C55 119.8(8) . . ?
C51 C52 C55 122.0(7) . . ?
O3 C17 C22 125.3(7) . . ?
O3 C17 C18 114.6(8) . . ?
C22 C17 C18 120.1(8) . . ?
C63 C64 C59 119.6(8) . . ?
C30 C29 C28 121.5(9) . . ?
C31 C32 C27 119.5(8) . . ?
C32 C31 C30 121.6(8) . . ?
C38 C39 C40 116.8(8) . . ?
C38 C39 C43 122.3(9) . . ?
C40 C39 C43 120.8(9) . . ?
C9 C4 C5 121.8(7) . . ?
C9 C4 N1 120.2(7) . . ?
C5 C4 N1 117.9(7) . . ?
C3 C2 N2 106.8(7) . . ?
C7 C8 C9 123.2(7) . . ?
C7 C6 C5 123.2(8) . . ?
C17 O3 C15 118.8(6) . . ?
O3 C15 C14 107.2(6) . . ?
C13 C14 C15 110.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.774
_diffrn_reflns_theta_full        20.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_dm-60
_database_code_depnum_ccdc_archive 'CCDC 1509393'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 Au Br N2 O4'
_chemical_formula_sum            'C31 H30 Au Br N2 O4'
_chemical_formula_weight         771.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.1831(6)
_cell_length_b                   10.8161(6)
_cell_length_c                   29.4087(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0802(13)
_cell_angle_gamma                90.00
_cell_volume                     2920.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    11.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'not recorded'
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_standards_number         'not recorded'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12410
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         78.59
_reflns_number_total             5546
_reflns_number_gt                4851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Agilent Gemini'
_computing_cell_refinement       CrisAlisPro
_computing_data_reduction        CrisAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+4.5663P] 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         5546
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.95337(3) 0.66171(2) 0.194610(7) 0.05610(11) Uani 1 1 d . . .
Br1 Br 1.09538(10) 0.83845(9) 0.21465(3) 0.0859(3) Uani 1 1 d . . .
O2 O -0.1613(10) 0.8867(6) -0.04926(18) 0.106(2) Uani 1 1 d . . .
O1 O 0.1051(10) 0.8064(6) -0.05629(17) 0.104(2) Uani 1 1 d . . .
H1A H 0.0251 0.8301 -0.0656 0.156 Uiso 1 1 calc R . .
N2 N 0.7016(6) 0.4860(5) 0.19603(18) 0.0606(12) Uani 1 1 d . . .
N1 N 0.8752(5) 0.4136(4) 0.15535(17) 0.0538(10) Uani 1 1 d . . .
O4 O 0.3601(6) 0.7141(5) 0.07933(17) 0.0740(13) Uani 1 1 d . . .
C9 C 1.1446(11) 0.4553(7) 0.0643(2) 0.082(2) Uani 1 1 d . . .
H9A H 1.1514 0.4939 0.0362 0.099 Uiso 1 1 calc R . .
C30 C -0.5428(12) 1.0300(10) 0.1715(4) 0.105(3) Uani 1 1 d . . .
H30A H -0.6082 1.0538 0.1936 0.126 Uiso 1 1 calc R . .
O3 O -0.1139(6) 0.8805(5) 0.08855(16) 0.0743(13) Uani 1 1 d . . .
C3 C 0.7677(9) 0.3250(6) 0.1556(3) 0.0703(17) Uani 1 1 d . . .
H3A H 0.7693 0.2488 0.1410 0.084 Uiso 1 1 calc R . .
C11 C 0.8823(11) 0.5319(8) 0.0691(3) 0.088(2) Uani 1 1 d . . .
H11A H 0.8044 0.5270 0.0904 0.132 Uiso 1 1 calc R . .
H11B H 0.8522 0.4943 0.0409 0.132 Uiso 1 1 calc R . .
H11C H 0.9065 0.6170 0.0639 0.132 Uiso 1 1 calc R . .
C15 C 0.4693(7) 0.6014(8) 0.1946(2) 0.0678(16) Uani 1 1 d . . .
H15A H 0.4173 0.6662 0.2104 0.081 Uiso 1 1 calc R . .
H15B H 0.4085 0.5281 0.1946 0.081 Uiso 1 1 calc R . .
C23 C 0.2341(11) 0.7633(7) 0.0114(2) 0.080(2) Uani 1 1 d . . .
H23A H 0.3140 0.7384 -0.0053 0.096 Uiso 1 1 calc R . .
C16 C 0.4919(8) 0.6420(6) 0.1452(2) 0.0656(16) Uani 1 1 d . . .
H16A H 0.5688 0.7034 0.1440 0.079 Uiso 1 1 calc R . .
H16B H 0.5197 0.5717 0.1269 0.079 Uiso 1 1 calc R . .
C20 C -0.0016(10) 0.8412(6) 0.0615(2) 0.0719(19) Uani 1 1 d . . .
C2 C 0.6586(8) 0.3706(7) 0.1816(3) 0.0704(17) Uani 1 1 d . . .
H2A H 0.5716 0.3311 0.1882 0.085 Uiso 1 1 calc R . .
C7 C 1.2621(10) 0.3914(8) 0.0809(3) 0.086(3) Uani 1 1 d . . .
C28 C -0.3034(9) 0.9602(8) 0.1500(3) 0.083(2) Uani 1 1 d . . .
H28A H -0.2085 0.9383 0.1582 0.100 Uiso 1 1 calc R . .
C17 C 0.3533(9) 0.6950(7) 0.1277(2) 0.0689(16) Uani 1 1 d . . .
H17A H 0.2738 0.6392 0.1343 0.083 Uiso 1 1 calc R . .
H17B H 0.3349 0.7731 0.1427 0.083 Uiso 1 1 calc R . .
C27 C -0.3464(9) 0.9589(6) 0.1045(3) 0.0736(18) Uani 1 1 d . . .
C29 C -0.4014(10) 0.9942(10) 0.1838(4) 0.102(3) Uani 1 1 d . . .
H29A H -0.3723 0.9929 0.2142 0.122 Uiso 1 1 calc R . .
C1 C 0.8322(6) 0.5104(5) 0.17991(19) 0.0525(12) Uani 1 1 d . . .
C19 C 0.1213(9) 0.8016(7) 0.0849(2) 0.0715(18) Uani 1 1 d . . .
H19A H 0.1259 0.8027 0.1165 0.086 Uiso 1 1 calc R . .
C14 C 0.6085(8) 0.5737(7) 0.2208(2) 0.0694(17) Uani 1 1 d . . .
H14A H 0.6617 0.6500 0.2261 0.083 Uiso 1 1 calc R . .
H14B H 0.5850 0.5389 0.2502 0.083 Uiso 1 1 calc R . .
C25 C -0.2616(12) 0.9187(7) 0.0242(3) 0.088(3) Uani 1 1 d . . .
H25A H -0.3513 0.9431 0.0122 0.106 Uiso 1 1 calc R . .
C21 C -0.0127(11) 0.8416(6) 0.0148(2) 0.075(2) Uani 1 1 d . . .
C12 C 1.1151(12) 0.2795(11) 0.1937(3) 0.104(3) Uani 1 1 d . . .
H12A H 1.2062 0.2407 0.2014 0.156 Uiso 1 1 calc R . .
H12B H 1.0398 0.2181 0.1919 0.156 Uiso 1 1 calc R . .
H12C H 1.0918 0.3391 0.2167 0.156 Uiso 1 1 calc R . .
C31 C -0.5830(12) 1.0295(9) 0.1277(4) 0.106(3) Uani 1 1 d . . .
H31A H -0.6773 1.0528 0.1195 0.127 Uiso 1 1 calc R . .
C32 C -0.4871(12) 0.9953(8) 0.0946(4) 0.099(3) Uani 1 1 d . . .
H32A H -0.5186 0.9968 0.0643 0.118 Uiso 1 1 calc R . .
C5 C 1.1266(8) 0.3431(6) 0.1488(3) 0.0677(16) Uani 1 1 d . . .
C6 C 1.2521(9) 0.3384(7) 0.1233(3) 0.080(2) Uani 1 1 d . . .
H6A H 1.3331 0.2975 0.1354 0.096 Uiso 1 1 calc R . .
C24 C -0.1477(12) 0.8821(7) -0.0068(2) 0.085(3) Uani 1 1 d . . .
C4 C 1.0083(7) 0.4071(5) 0.13022(19) 0.0565(13) Uani 1 1 d . . .
C13 C 1.3988(14) 0.3807(11) 0.0524(4) 0.129(5) Uani 1 1 d . . .
H13A H 1.3841 0.4240 0.0242 0.193 Uiso 1 1 calc R . .
H13B H 1.4183 0.2951 0.0464 0.193 Uiso 1 1 calc R . .
H13C H 1.4800 0.4162 0.0688 0.193 Uiso 1 1 calc R . .
C26 C -0.2423(10) 0.9184(6) 0.0694(3) 0.0758(19) Uani 1 1 d . . .
C10 C 1.0133(8) 0.4652(6) 0.0880(2) 0.0643(15) Uani 1 1 d . . .
C18 C 0.2385(10) 0.7598(6) 0.0596(2) 0.0701(18) Uani 1 1 d . . .
C22 C 0.1074(12) 0.8048(7) -0.0103(2) 0.081(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.021(6) . ?
Au1 Br1 2.3819(9) . ?
O2 C24 1.255(9) . ?
O1 C22 1.351(8) . ?
O1 H1A 0.8200 . ?
N2 C1 1.325(7) . ?
N2 C2 1.375(9) . ?
N2 C14 1.478(8) . ?
N1 C1 1.336(7) . ?
N1 C3 1.376(9) . ?
N1 C4 1.442(8) . ?
O4 C18 1.343(10) . ?
O4 C17 1.440(8) . ?
C9 C7 1.364(14) . ?
C9 C10 1.408(11) . ?
C9 H9A 0.9300 . ?
C30 C31 1.332(16) . ?
C30 C29 1.395(14) . ?
C30 H30A 0.9300 . ?
O3 C26 1.360(10) . ?
O3 C20 1.381(10) . ?
C3 C2 1.363(10) . ?
C3 H3A 0.9300 . ?
C11 C10 1.501(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 C14 1.510(10) . ?
C15 C16 1.536(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C23 C22 1.392(14) . ?
C23 C18 1.418(10) . ?
C23 H23A 0.9300 . ?
C16 C17 1.480(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 C19 1.378(12) . ?
C20 C21 1.377(10) . ?
C2 H2A 0.9300 . ?
C7 C6 1.377(14) . ?
C7 C13 1.527(11) . ?
C28 C29 1.401(13) . ?
C28 C27 1.389(11) . ?
C28 H28A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C27 C32 1.377(13) . ?
C27 C26 1.486(12) . ?
C29 H29A 0.9300 . ?
C19 C18 1.395(11) . ?
C19 H19A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C25 C26 1.337(11) . ?
C25 C24 1.455(14) . ?
C25 H25A 0.9300 . ?
C21 C22 1.397(13) . ?
C21 C24 1.449(14) . ?
C12 C5 1.494(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 C32 1.377(15) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C5 C4 1.391(10) . ?
C5 C6 1.388(10) . ?
C6 H6A 0.9300 . ?
C4 C10 1.392(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 178.03(16) . . ?
C22 O1 H1A 109.5 . . ?
C1 N2 C2 109.1(5) . . ?
C1 N2 C14 125.8(6) . . ?
C2 N2 C14 124.8(6) . . ?
C1 N1 C3 108.9(5) . . ?
C1 N1 C4 125.3(5) . . ?
C3 N1 C4 125.7(5) . . ?
C18 O4 C17 115.3(6) . . ?
C7 C9 C10 122.7(7) . . ?
C7 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C31 C30 C29 119.2(11) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C26 O3 C20 120.4(6) . . ?
C2 C3 N1 106.6(6) . . ?
C2 C3 H3A 126.7 . . ?
N1 C3 H3A 126.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 C16 114.3(6) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C22 C23 C18 118.4(8) . . ?
C22 C23 H23A 120.8 . . ?
C18 C23 H23A 120.8 . . ?
C17 C16 C15 108.0(6) . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C19 C20 C21 123.0(8) . . ?
C19 C20 O3 115.0(6) . . ?
C21 C20 O3 122.1(8) . . ?
C3 C2 N2 107.0(6) . . ?
C3 C2 H2A 126.5 . . ?
N2 C2 H2A 126.5 . . ?
C9 C7 C6 118.0(7) . . ?
C9 C7 C13 119.7(10) . . ?
C6 C7 C13 122.3(11) . . ?
C29 C28 C27 120.7(8) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
O4 C17 C16 110.3(6) . . ?
O4 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
O4 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C32 C27 C28 116.8(9) . . ?
C32 C27 C26 123.4(8) . . ?
C28 C27 C26 119.8(7) . . ?
C28 C29 C30 119.8(10) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
N2 C1 N1 108.4(5) . . ?
N2 C1 Au1 125.7(4) . . ?
N1 C1 Au1 125.7(4) . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 H19A 121.1 . . ?
C18 C19 H19A 121.1 . . ?
N2 C14 C15 111.6(6) . . ?
N2 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C26 C25 C24 122.6(9) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C20 C21 C22 118.8(9) . . ?
C20 C21 C24 119.0(9) . . ?
C22 C21 C24 122.2(7) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C31 C32 121.1(10) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C27 122.4(10) . . ?
C31 C32 H32A 118.8 . . ?
C27 C32 H32A 118.8 . . ?
C4 C5 C6 117.2(7) . . ?
C4 C5 C12 120.5(7) . . ?
C6 C5 C12 122.3(8) . . ?
C7 C6 C5 122.9(9) . . ?
C7 C6 H6A 118.5 . . ?
C5 C6 H6A 118.5 . . ?
O2 C24 C25 123.6(10) . . ?
O2 C24 C21 121.1(10) . . ?
C25 C24 C21 115.3(6) . . ?
C5 C4 C10 122.4(6) . . ?
C5 C4 N1 119.1(6) . . ?
C10 C4 N1 118.5(6) . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C26 O3 120.6(9) . . ?
C25 C26 C27 127.9(9) . . ?
O3 C26 C27 111.4(6) . . ?
C4 C10 C9 116.8(7) . . ?
C4 C10 C11 120.5(7) . . ?
C9 C10 C11 122.7(7) . . ?
O4 C18 C19 122.2(6) . . ?
O4 C18 C23 116.7(7) . . ?
C19 C18 C23 121.1(8) . . ?
O1 C22 C23 117.5(9) . . ?
O1 C22 C21 121.8(10) . . ?
C23 C22 C21 120.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C3 C2 -0.6(8) . . . . ?
C4 N1 C3 C2 -176.8(6) . . . . ?
C14 C15 C16 C17 -166.2(6) . . . . ?
C26 O3 C20 C19 -178.1(6) . . . . ?
C26 O3 C20 C21 1.8(10) . . . . ?
N1 C3 C2 N2 0.6(9) . . . . ?
C1 N2 C2 C3 -0.3(9) . . . . ?
C14 N2 C2 C3 172.9(7) . . . . ?
C10 C9 C7 C6 -2.2(11) . . . . ?
C10 C9 C7 C13 177.7(7) . . . . ?
C18 O4 C17 C16 178.8(6) . . . . ?
C15 C16 C17 O4 -169.7(6) . . . . ?
C29 C28 C27 C32 1.6(13) . . . . ?
C29 C28 C27 C26 -177.9(8) . . . . ?
C27 C28 C29 C30 -1.5(16) . . . . ?
C31 C30 C29 C28 0.9(17) . . . . ?
C2 N2 C1 N1 0.0(8) . . . . ?
C14 N2 C1 N1 -173.2(6) . . . . ?
C2 N2 C1 Au1 -175.0(5) . . . . ?
C14 N2 C1 Au1 11.8(9) . . . . ?
C3 N1 C1 N2 0.4(7) . . . . ?
C4 N1 C1 N2 176.6(6) . . . . ?
C3 N1 C1 Au1 175.4(5) . . . . ?
C4 N1 C1 Au1 -8.4(9) . . . . ?
Br1 Au1 C1 N2 54(5) . . . . ?
Br1 Au1 C1 N1 -120(5) . . . . ?
C21 C20 C19 C18 -0.3(11) . . . . ?
O3 C20 C19 C18 179.6(6) . . . . ?
C1 N2 C14 C15 115.7(7) . . . . ?
C2 N2 C14 C15 -56.4(9) . . . . ?
C16 C15 C14 N2 -51.8(9) . . . . ?
C19 C20 C21 C22 -2.5(11) . . . . ?
O3 C20 C21 C22 177.7(6) . . . . ?
C19 C20 C21 C24 178.5(7) . . . . ?
O3 C20 C21 C24 -1.4(10) . . . . ?
C29 C30 C31 C32 -0.4(17) . . . . ?
C30 C31 C32 C27 0.6(16) . . . . ?
C28 C27 C32 C31 -1.1(13) . . . . ?
C26 C27 C32 C31 178.3(8) . . . . ?
C9 C7 C6 C5 2.6(12) . . . . ?
C13 C7 C6 C5 -177.3(8) . . . . ?
C4 C5 C6 C7 -1.3(11) . . . . ?
C12 C5 C6 C7 176.8(9) . . . . ?
C26 C25 C24 O2 -176.8(8) . . . . ?
C26 C25 C24 C21 1.8(11) . . . . ?
C20 C21 C24 O2 178.3(7) . . . . ?
C22 C21 C24 O2 -0.7(11) . . . . ?
C20 C21 C24 C25 -0.4(10) . . . . ?
C22 C21 C24 C25 -179.3(6) . . . . ?
C6 C5 C4 C10 -0.4(10) . . . . ?
C12 C5 C4 C10 -178.5(8) . . . . ?
C6 C5 C4 N1 179.5(6) . . . . ?
C12 C5 C4 N1 1.4(11) . . . . ?
C1 N1 C4 C5 100.7(7) . . . . ?
C3 N1 C4 C5 -83.7(9) . . . . ?
C1 N1 C4 C10 -79.3(8) . . . . ?
C3 N1 C4 C10 96.2(8) . . . . ?
C24 C25 C26 O3 -1.5(12) . . . . ?
C24 C25 C26 C27 176.8(7) . . . . ?
C20 O3 C26 C25 -0.3(10) . . . . ?
C20 O3 C26 C27 -178.9(6) . . . . ?
C32 C27 C26 C25 5.2(13) . . . . ?
C28 C27 C26 C25 -175.4(8) . . . . ?
C32 C27 C26 O3 -176.3(7) . . . . ?
C28 C27 C26 O3 3.1(10) . . . . ?
C5 C4 C10 C9 0.7(10) . . . . ?
N1 C4 C10 C9 -179.2(5) . . . . ?
C5 C4 C10 C11 179.3(7) . . . . ?
N1 C4 C10 C11 -0.6(9) . . . . ?
C7 C9 C10 C4 0.6(10) . . . . ?
C7 C9 C10 C11 -177.9(7) . . . . ?
C17 O4 C18 C19 8.4(10) . . . . ?
C17 O4 C18 C23 -171.3(6) . . . . ?
C20 C19 C18 O4 -176.8(7) . . . . ?
C20 C19 C18 C23 2.8(11) . . . . ?
C22 C23 C18 O4 177.1(6) . . . . ?
C22 C23 C18 C19 -2.5(11) . . . . ?
C18 C23 C22 O1 -179.5(6) . . . . ?
C18 C23 C22 C21 -0.3(10) . . . . ?
C20 C21 C22 O1 -178.1(6) . . . . ?
C24 C21 C22 O1 0.9(10) . . . . ?
C20 C21 C22 C23 2.7(10) . . . . ?
C24 C21 C22 C23 -178.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_theta_full        78.59
_diffrn_measured_fraction_theta_full 0.882
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.094
