# 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 2019

####################################################################### 
# 
# 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_11636sadabs
_database_code_depnum_ccdc_archive 'CCDC 1907634'
loop_
_audit_author_name
_audit_author_address
'Joerg Rust'
;Max-Planck-Institut fuer Kohlenforschung
Germany
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_block_code                JK533
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C39 H50 Au N5 O3 S'
_chemical_formula_sum            'C39 H50 Au N5 O3 S'
_chemical_formula_weight         865.86
_chemical_properties_physical    none
_chemical_melting_point          ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   33.860(7)
_cell_length_b                   36.211(7)
_cell_length_c                   19.899(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.145(18)
_cell_angle_gamma                90
_cell_volume                     23314(8)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    182951


_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4998
_cell_measurement_theta_min      2.6485
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_T_max  0.91446
_exptl_absorpt_correction_T_min  0.77544

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  see paper'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0250
1.00 1.00 0.00 0.0250
1.00 1.00 2.00 0.0500
-1.00 -1.00 -2.00 0.0500
1.00 -1.00 0.00 0.0200
-1.00 1.00 0.00 0.0200
5.00 5.00 -1.00 0.0200

_exptl_crystal_description       plate
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1649
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            133811
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.646
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14755
_reflns_number_total             28915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         28915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1315

_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.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.7136 and 0.9372 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5B(0.5) O6B(0.5) O8B(0.5) O9B(0.5) O6A(0.5) O5A(0.5) O9A(0.5)
 O8A(0.5)
3.a Ternary CH refined with riding coordinates:
 C10A(H10A), C13A(H13A), C22A(H22A), C25A(H25A), C10B(H10B), C13B(H13B),
 C22B(H22B), C25B(H25B), C10C(H10C), C13C(H13C), C22C(H22C), C25C(H25C)
3.b Secondary CH2 refined with riding coordinates:
 C29A(H29E,H29F), C31A(H31E,H31F), C29B(H29A,H29B), C31B(H31A,H31B), C29C(H29C,
 H29D), C31C(H31C,H31D)
3.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C6A(H6A), C7A(H7A), C8A(H8A), C18A(H18A), C19A(H19A),
 C20A(H20A), C35A(H35A), C36A(H36A), C38A(H38A), C39A(H39A), C2B(H2B), C3B(H3B),
  C6B(H6B), C7B(H7B), C8B(H8B), C18B(H18B), C19B(H19B), C20B(H20B), C35B(H35B),
 C36B(H36B), C38B(H38B), C39B(H39B), C2C(H2C), C3C(H3C), C6C(H6C), C7C(H7C),
 C8C(H8C), C18C(H18C), C19C(H19C), C20C(H20C), C35C(H35C), C36C(H36C),
 C38C(H38C), C39C(H39C)
3.d Idealised Me refined as rotating group:
 C11A(H11G,H11H,H11I), C12A(H12G,H12H,H12I), C14A(H14G,H14H,H14I), C15A(H15G,
 H15H,H15I), C23A(H23G,H23H,H23I), C24A(H24G,H24H,H24I), C26A(H26G,H26H,H26I),
 C27A(H27G,H27H,H27I), C30A(H30G,H30H,H30I), C32A(H32G,H32H,H32I), C11B(H11A,
 H11B,H11C), C12B(H12A,H12B,H12C), C14B(H14A,H14B,H14C), C15B(H15A,H15B,H15C),
 C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C26B(H26A,H26B,H26C), C27B(H27A,
 H27B,H27C), C30B(H30A,H30B,H30C), C32B(H32A,H32B,H32C), C11C(H11D,H11E,H11F),
 C12C(H12D,H12E,H12F), C14C(H14D,H14E,H14F), C15C(H15D,H15E,H15F), C23C(H23D,
 H23E,H23F), C24C(H24D,H24E,H24F), C26C(H26D,H26E,H26F), C27C(H27D,H27E,H27F),
 C30C(H30D,H30E,H30F), C32C(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.16596(2) 0.83706(2) 0.19108(2) 0.01813(9) Uani 1 1 d . . . . .
S1 S 0.16641(7) 0.84718(6) 0.30500(11) 0.0246(5) Uani 1 1 d . . . . .
O1 O 0.12891(19) 0.91640(15) 0.3629(3) 0.0288(14) Uani 1 1 d . . . . .
O2 O -0.0103(2) 1.0257(2) 0.0920(5) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.0129(2) 1.06058(19) 0.1814(4) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.1829(2) 0.85504(17) 0.0550(3) 0.0199(15) Uani 1 1 d . . . . .
N2 N 0.1560(2) 0.80120(17) 0.0487(3) 0.0165(14) Uani 1 1 d . . . . .
N3 N 0.0892(2) 0.87546(18) 0.2823(4) 0.0265(17) Uani 1 1 d . . . . .
N4 N 0.0948(2) 0.81301(18) 0.2971(4) 0.0239(16) Uani 1 1 d . . . . .
N5 N 0.0106(3) 1.0312(2) 0.1521(5) 0.041(2) Uani 1 1 d . . . . .
C1A C 0.1679(2) 0.8302(2) 0.0938(4) 0.0185(19) Uani 1 1 d . . . . .
C2A C 0.1797(3) 0.8416(2) -0.0121(4) 0.0201(19) Uani 1 1 d . . . . .
H2A H 0.187276 0.854167 -0.048359 0.024 Uiso 1 1 calc R . . . .
C3A C 0.1639(2) 0.8077(2) -0.0151(4) 0.0210(19) Uani 1 1 d . . . . .
H3A H 0.158949 0.791067 -0.053676 0.025 Uiso 1 1 calc R . . . .
C4A C 0.2017(3) 0.8906(2) 0.0788(5) 0.026(2) Uani 1 1 d . . . . .
C5A C 0.1801(3) 0.9223(2) 0.0529(5) 0.0229(19) Uani 1 1 d . . . . .
C6A C 0.2008(3) 0.9561(2) 0.0718(5) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.187084 0.978645 0.055221 0.041 Uiso 1 1 calc R . . . .
C7A C 0.2408(3) 0.9563(3) 0.1143(6) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.254784 0.979315 0.124841 0.052 Uiso 1 1 calc R . . . .
C8A C 0.2617(3) 0.9241(3) 0.1427(5) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.289061 0.925168 0.173752 0.044 Uiso 1 1 calc R . . . .
C9A C 0.2420(3) 0.8904(2) 0.1246(5) 0.028(2) Uani 1 1 d . . . . .
C10A C 0.1355(3) 0.9211(2) 0.0101(5) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.131680 0.898379 -0.019600 0.039 Uiso 1 1 calc R . . . .
C11A C 0.1069(3) 0.9172(3) 0.0588(5) 0.038(3) Uani 1 1 d . . . . .
H11G H 0.114467 0.894892 0.087678 0.056 Uiso 1 1 calc GR . . . .
H11H H 0.078000 0.915329 0.029776 0.056 Uiso 1 1 calc GR . . . .
H11I H 0.110176 0.938866 0.089462 0.056 Uiso 1 1 calc GR . . . .
C12A C 0.1210(3) 0.9546(2) -0.0407(5) 0.047(3) Uani 1 1 d . . . . .
H12G H 0.124829 0.977493 -0.013351 0.070 Uiso 1 1 calc GR . . . .
H12H H 0.091730 0.951586 -0.066681 0.070 Uiso 1 1 calc GR . . . .
H12I H 0.137384 0.955588 -0.073854 0.070 Uiso 1 1 calc GR . . . .
C13A C 0.2652(3) 0.8545(2) 0.1534(4) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.244152 0.835531 0.155479 0.034 Uiso 1 1 calc R . . . .
C14A C 0.2952(4) 0.8589(3) 0.2284(5) 0.056(3) Uani 1 1 d . . . . .
H14G H 0.317107 0.876467 0.227349 0.084 Uiso 1 1 calc GR . . . .
H14H H 0.307574 0.834942 0.245317 0.084 Uiso 1 1 calc GR . . . .
H14I H 0.280071 0.868197 0.259907 0.084 Uiso 1 1 calc GR . . . .
C15A C 0.2885(3) 0.8403(3) 0.1040(5) 0.042(3) Uani 1 1 d . . . . .
H15G H 0.269269 0.837610 0.056539 0.063 Uiso 1 1 calc GR . . . .
H15H H 0.300756 0.816214 0.120612 0.063 Uiso 1 1 calc GR . . . .
H15I H 0.310332 0.857770 0.102906 0.063 Uiso 1 1 calc GR . . . .
C16A C 0.1440(3) 0.7659(2) 0.0706(5) 0.024(2) Uani 1 1 d . . . . .
C17A C 0.1769(3) 0.7419(2) 0.1048(4) 0.0211(19) Uani 1 1 d . . . . .
C18A C 0.1649(3) 0.7082(2) 0.1277(5) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.185427 0.690727 0.150365 0.039 Uiso 1 1 calc R . . . .
C19A C 0.1240(3) 0.7002(2) 0.1178(5) 0.038(3) Uani 1 1 d . . . . .
H19A H 0.116741 0.677708 0.135772 0.046 Uiso 1 1 calc R . . . .
C20A C 0.0935(3) 0.7240(2) 0.0825(5) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.065324 0.717270 0.074396 0.042 Uiso 1 1 calc R . . . .
C21A C 0.1032(3) 0.7578(2) 0.0585(5) 0.029(2) Uani 1 1 d . . . . .
C22A C 0.2217(3) 0.7503(2) 0.1135(5) 0.026(2) Uani 1 1 d . . . . .
H22A H 0.223040 0.775601 0.094175 0.031 Uiso 1 1 calc R . . . .
C23A C 0.2392(3) 0.7232(2) 0.0701(5) 0.033(2) Uani 1 1 d . . . . .
H23G H 0.240002 0.698323 0.089696 0.049 Uiso 1 1 calc GR . . . .
H23H H 0.267277 0.730845 0.071776 0.049 Uiso 1 1 calc GR . . . .
H23I H 0.221603 0.723289 0.021231 0.049 Uiso 1 1 calc GR . . . .
C24A C 0.2468(3) 0.7508(3) 0.1891(5) 0.038(3) Uani 1 1 d . . . . .
H24G H 0.235013 0.768671 0.214744 0.057 Uiso 1 1 calc GR . . . .
H24H H 0.275315 0.757841 0.192708 0.057 Uiso 1 1 calc GR . . . .
H24I H 0.246624 0.726152 0.209401 0.057 Uiso 1 1 calc GR . . . .
C25A C 0.0690(3) 0.7849(3) 0.0224(5) 0.030(2) Uani 1 1 d . . . . .
H25A H 0.081984 0.805786 0.003586 0.037 Uiso 1 1 calc R . . . .
C26A C 0.0367(3) 0.7670(3) -0.0398(6) 0.060(3) Uani 1 1 d . . . . .
H26G H 0.050410 0.756312 -0.072224 0.090 Uiso 1 1 calc GR . . . .
H26H H 0.016697 0.785655 -0.064403 0.090 Uiso 1 1 calc GR . . . .
H26I H 0.022205 0.747418 -0.022319 0.090 Uiso 1 1 calc GR . . . .
C27A C 0.0482(3) 0.8011(3) 0.0748(6) 0.059(3) Uani 1 1 d . . . . .
H27G H 0.036887 0.781054 0.096476 0.089 Uiso 1 1 calc GR . . . .
H27H H 0.025857 0.817770 0.049931 0.089 Uiso 1 1 calc GR . . . .
H27I H 0.068672 0.814909 0.111337 0.089 Uiso 1 1 calc GR . . . .
C28A C 0.1125(3) 0.8463(2) 0.2953(4) 0.026(2) Uani 1 1 d . . . . .
C29A C 0.1169(3) 0.7783(2) 0.3116(4) 0.024(2) Uani 1 1 d . . . . .
H29E H 0.106431 0.763789 0.344949 0.029 Uiso 1 1 calc R . . . .
H29F H 0.146588 0.783341 0.334491 0.029 Uiso 1 1 calc R . . . .
C30A C 0.1125(3) 0.7557(2) 0.2462(5) 0.034(2) Uani 1 1 d . . . . .
H30G H 0.123802 0.769535 0.213751 0.050 Uiso 1 1 calc GR . . . .
H30H H 0.083158 0.750522 0.223419 0.050 Uiso 1 1 calc GR . . . .
H30I H 0.127544 0.732410 0.258835 0.050 Uiso 1 1 calc GR . . . .
C31A C 0.0512(3) 0.8113(2) 0.2918(5) 0.035(2) Uani 1 1 d . . . . .
H31E H 0.040214 0.786690 0.274026 0.042 Uiso 1 1 calc R . . . .
H31F H 0.036045 0.830072 0.257756 0.042 Uiso 1 1 calc R . . . .
C32A C 0.0440(3) 0.8181(3) 0.3628(6) 0.052(3) Uani 1 1 d . . . . .
H32G H 0.014527 0.815075 0.358289 0.079 Uiso 1 1 calc GR . . . .
H32H H 0.052607 0.843270 0.378629 0.079 Uiso 1 1 calc GR . . . .
H32I H 0.060099 0.800359 0.397275 0.079 Uiso 1 1 calc GR . . . .
C33A C 0.1018(3) 0.9093(2) 0.3082(5) 0.025(2) Uani 1 1 d . . . . .
C34A C 0.0768(3) 0.9406(2) 0.2672(5) 0.028(2) Uani 1 1 d . . . . .
C35A C 0.0511(3) 0.9360(3) 0.1988(5) 0.042(3) Uani 1 1 d . . . . .
H35A H 0.048685 0.912209 0.177821 0.051 Uiso 1 1 calc R . . . .
C36A C 0.0292(3) 0.9650(3) 0.1609(5) 0.041(3) Uani 1 1 d . . . . .
H36A H 0.011335 0.961421 0.114683 0.049 Uiso 1 1 calc R . . . .
C37A C 0.0341(3) 0.9992(3) 0.1920(5) 0.035(2) Uani 1 1 d . . . . .
C38A C 0.0594(3) 1.0054(2) 0.2594(5) 0.032(2) Uani 1 1 d . . . . .
H38A H 0.062047 1.029408 0.279660 0.039 Uiso 1 1 calc R . . . .
C39A C 0.0808(3) 0.9760(2) 0.2961(5) 0.031(2) Uani 1 1 d . . . . .
H39A H 0.098657 0.979750 0.342294 0.037 Uiso 1 1 calc R . . . .
Au2 Au 0.33135(2) 0.66816(2) 0.30500(2) 0.01811(9) Uani 1 1 d . . . . .
S2 S 0.33081(7) 0.68333(6) 0.19275(11) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.3645(2) 0.75120(17) 0.1325(3) 0.0389(17) Uani 1 1 d . . . . .
O5B O 0.4830(7) 0.8952(6) 0.3056(12) 0.061(7) Uiso 0.5 1 d . . P A 2
O6B O 0.5083(6) 0.8535(5) 0.4012(11) 0.068(6) Uiso 0.5 1 d . . P A 2
N6 N 0.3434(2) 0.63134(18) 0.4475(3) 0.0209(16) Uani 1 1 d . . . . .
N7 N 0.3198(2) 0.68625(18) 0.4445(3) 0.0215(16) Uani 1 1 d . . . . .
N8 N 0.4090(2) 0.70835(19) 0.2046(4) 0.0272(17) Uani 1 1 d . . . . .
N9 N 0.4006(2) 0.6460(2) 0.2005(4) 0.0310(19) Uani 1 1 d . . . . .
N10 N 0.4908(3) 0.8622(3) 0.3378(6) 0.062(3) Uani 1 1 d . . . . .
C1B C 0.3313(3) 0.6604(2) 0.4049(4) 0.021(2) Uani 1 1 d . . . . .
C2B C 0.3397(3) 0.6382(2) 0.5137(4) 0.0222(19) Uani 1 1 d . . . . .
H2B H 0.346021 0.621530 0.552385 0.027 Uiso 1 1 calc R . . . .
C3B C 0.3258(2) 0.6725(2) 0.5129(4) 0.022(2) Uani 1 1 d . . . . .
H3B H 0.320763 0.685293 0.551248 0.026 Uiso 1 1 calc R . . . .
C4B C 0.3565(3) 0.5965(2) 0.4266(4) 0.023(2) Uani 1 1 d . . . . .
C5B C 0.3253(3) 0.5709(2) 0.3892(5) 0.030(2) Uani 1 1 d . . . . .
C6B C 0.3388(3) 0.5374(2) 0.3707(5) 0.040(3) Uani 1 1 d . . . . .
H6B H 0.319129 0.519903 0.345240 0.048 Uiso 1 1 calc R . . . .
C7B C 0.3799(4) 0.5291(3) 0.3883(6) 0.047(3) Uani 1 1 d . . . . .
H7B H 0.388237 0.505738 0.375407 0.056 Uiso 1 1 calc R . . . .
C8B C 0.4098(3) 0.5538(3) 0.4246(5) 0.039(3) Uani 1 1 d . . . . .
H8B H 0.438175 0.547149 0.436789 0.047 Uiso 1 1 calc R . . . .
C9B C 0.3981(3) 0.5889(2) 0.4435(5) 0.030(2) Uani 1 1 d . . . . .
C10B C 0.2804(3) 0.5801(2) 0.3722(5) 0.032(2) Uani 1 1 d . . . . .
H10B H 0.277215 0.607326 0.364033 0.038 Uiso 1 1 calc R . . . .
C11B C 0.2539(3) 0.5605(3) 0.3065(5) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.252488 0.534090 0.316306 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.266202 0.563844 0.268059 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.225964 0.570970 0.292810 0.074 Uiso 1 1 calc GR . . . .
C12B C 0.2643(3) 0.5703(3) 0.4355(5) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.268215 0.543872 0.445814 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.234809 0.576336 0.423836 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.279635 0.584563 0.476842 0.076 Uiso 1 1 calc GR . . . .
C13B C 0.4309(3) 0.6170(3) 0.4787(5) 0.043(3) Uani 1 1 d . . . . .
H13B H 0.417842 0.635511 0.502896 0.051 Uiso 1 1 calc R . . . .
C14B C 0.4677(3) 0.6003(3) 0.5338(6) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.457788 0.583851 0.564550 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.484456 0.620024 0.561974 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.484528 0.586115 0.510431 0.090 Uiso 1 1 calc GR . . . .
C15B C 0.4453(3) 0.6375(3) 0.4235(6) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.461837 0.620806 0.403739 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.462229 0.658719 0.445258 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.421275 0.646057 0.385951 0.080 Uiso 1 1 calc GR . . . .
C16B C 0.3012(3) 0.7214(2) 0.4171(4) 0.024(2) Uani 1 1 d . . . . .
C17B C 0.3282(3) 0.7508(2) 0.4162(4) 0.026(2) Uani 1 1 d . . . . .
C18B C 0.3086(3) 0.7835(2) 0.3864(4) 0.032(2) Uani 1 1 d . . . . .
H18B H 0.325119 0.804088 0.382546 0.038 Uiso 1 1 calc R . . . .
C19B C 0.2674(3) 0.7868(2) 0.3632(5) 0.039(3) Uani 1 1 d . . . . .
H19B H 0.255448 0.809497 0.343298 0.047 Uiso 1 1 calc R . . . .
C20B C 0.2423(3) 0.7577(3) 0.3677(5) 0.032(2) Uani 1 1 d . . . . .
H20B H 0.213176 0.760909 0.352461 0.039 Uiso 1 1 calc R . . . .
C21B C 0.2588(3) 0.7232(2) 0.3946(4) 0.025(2) Uani 1 1 d . . . . .
C22B C 0.3748(3) 0.7479(2) 0.4438(5) 0.032(2) Uani 1 1 d . . . . .
H22B H 0.381593 0.722420 0.463117 0.039 Uiso 1 1 calc R . . . .
C23B C 0.3946(3) 0.7529(3) 0.3854(5) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.385414 0.733078 0.350690 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.424773 0.751888 0.405086 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.386533 0.776820 0.362590 0.070 Uiso 1 1 calc GR . . . .
C24B C 0.3932(3) 0.7751(2) 0.5037(5) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.389828 0.800336 0.485277 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.422622 0.769740 0.524632 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.378811 0.772528 0.539636 0.055 Uiso 1 1 calc GR . . . .
C25B C 0.2312(3) 0.6903(2) 0.3944(4) 0.027(2) Uani 1 1 d . . . . .
H25B H 0.248719 0.670818 0.424584 0.032 Uiso 1 1 calc R . . . .
C26B C 0.2147(3) 0.6746(3) 0.3209(5) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.198712 0.693535 0.289315 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.196914 0.653352 0.321766 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.237859 0.666648 0.304222 0.056 Uiso 1 1 calc GR . . . .
C27B C 0.1963(3) 0.6993(3) 0.4255(5) 0.042(3) Uani 1 1 d . . . . .
H27A H 0.177851 0.717582 0.395871 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.207874 0.709265 0.473027 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.180699 0.676728 0.427619 0.063 Uiso 1 1 calc GR . . . .
C28B C 0.3839(3) 0.6799(2) 0.1992(4) 0.026(2) Uani 1 1 d . . . . .
C29B C 0.3767(3) 0.6113(3) 0.1858(5) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.386492 0.596270 0.152347 0.049 Uiso 1 1 calc R . . . .
H29B H 0.347182 0.617155 0.163297 0.049 Uiso 1 1 calc R . . . .
C30B C 0.3808(3) 0.5890(3) 0.2519(5) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.366225 0.565458 0.239456 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.368672 0.602859 0.283342 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.410068 0.584334 0.275805 0.067 Uiso 1 1 calc GR . . . .
C31B C 0.4450(3) 0.6424(2) 0.2071(5) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.455365 0.618514 0.229706 0.040 Uiso 1 1 calc R . . . .
H31B H 0.460555 0.662423 0.237560 0.040 Uiso 1 1 calc R . . . .
C32B C 0.4525(3) 0.6444(3) 0.1357(5) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.438649 0.623662 0.106564 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.482271 0.643191 0.141638 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.441458 0.667711 0.112612 0.068 Uiso 1 1 calc GR . . . .
C33B C 0.3946(3) 0.7433(3) 0.1833(5) 0.030(2) Uani 1 1 d . . . . .
C34B C 0.4213(3) 0.7741(2) 0.2248(5) 0.030(2) Uani 1 1 d . . . . .
C35B C 0.4562(3) 0.7669(3) 0.2808(5) 0.037(2) Uani 1 1 d . . . . .
H35B H 0.464503 0.742241 0.293632 0.044 Uiso 1 1 calc R . . . .
C36B C 0.4785(3) 0.7962(3) 0.3176(6) 0.046(3) Uani 1 1 d . . . . .
H36B H 0.502506 0.791946 0.356063 0.056 Uiso 1 1 calc R . . . .
C37B C 0.4653(3) 0.8316(3) 0.2976(6) 0.045(3) Uani 1 1 d . . . . .
C38B C 0.4323(3) 0.8394(2) 0.2411(6) 0.044(3) Uani 1 1 d . . . . .
H38B H 0.425204 0.864200 0.226848 0.053 Uiso 1 1 calc R . . . .
C39B C 0.4092(3) 0.8099(3) 0.2049(5) 0.041(3) Uani 1 1 d . . . . .
H39B H 0.385096 0.814370 0.166733 0.049 Uiso 1 1 calc R . . . .
Au3 Au 0.16748(2) 0.50235(2) 0.47376(2) 0.01946(8) Uani 1 1 d . . . . .
S3 S 0.16683(7) 0.51710(7) 0.36126(12) 0.0311(5) Uani 1 1 d . . . . .
O7 O 0.1336(2) 0.58544(18) 0.2655(4) 0.0421(18) Uani 1 1 d . . . . .
O8B O 0.0159(8) 0.7278(8) 0.3236(13) 0.076(9) Uiso 0.5 1 d . . P B 2
O9B O -0.0224(5) 0.6908(4) 0.3595(9) 0.051(4) Uiso 0.5 1 d . . P B 2
N11 N 0.1815(2) 0.52151(16) 0.6245(3) 0.0154(14) Uani 1 1 d . . . . .
N12 N 0.1576(2) 0.46650(17) 0.6067(4) 0.0216(16) Uani 1 1 d . . . . .
N13 N 0.0898(2) 0.5433(2) 0.2960(4) 0.036(2) Uani 1 1 d . . . . .
N14 N 0.0961(2) 0.4807(2) 0.2982(4) 0.0333(19) Uani 1 1 d . . . . .
N15 N 0.0102(3) 0.6977(2) 0.3477(6) 0.058(3) Uani 1 1 d . . . . .
C1C C 0.1694(2) 0.4953(2) 0.5754(4) 0.0185(17) Uani 1 1 d . . . . .
C2C C 0.1764(2) 0.5083(2) 0.6877(4) 0.0186(18) Uani 1 1 d . . . . .
H2C H 0.181885 0.521652 0.730512 0.022 Uiso 1 1 calc R . . . .
C3C C 0.1627(3) 0.4740(2) 0.6771(4) 0.0218(19) Uani 1 1 d . . . . .
H3C H 0.157400 0.457807 0.710912 0.026 Uiso 1 1 calc R . . . .
C4C C 0.1988(3) 0.5565(2) 0.6128(4) 0.0241(19) Uani 1 1 d . . . . .
C5C C 0.1706(3) 0.5845(2) 0.5815(4) 0.025(2) Uani 1 1 d . . . . .
C6C C 0.1882(3) 0.6168(2) 0.5640(5) 0.031(2) Uani 1 1 d . . . . .
H6C H 0.170699 0.636748 0.542841 0.037 Uiso 1 1 calc R . . . .
C7C C 0.2305(3) 0.6203(2) 0.5769(4) 0.025(2) Uani 1 1 d . . . . .
H7C H 0.241590 0.642325 0.563891 0.031 Uiso 1 1 calc R . . . .
C8C C 0.2565(3) 0.5924(2) 0.6081(4) 0.026(2) Uani 1 1 d . . . . .
H8C H 0.285464 0.595511 0.617438 0.031 Uiso 1 1 calc R . . . .
C9C C 0.2413(3) 0.5592(2) 0.6268(4) 0.0214(19) Uani 1 1 d . . . . .
C10C C 0.1252(3) 0.5817(2) 0.5695(5) 0.029(2) Uani 1 1 d . . . . .
H10C H 0.119396 0.556538 0.584852 0.035 Uiso 1 1 calc R . . . .
C11C C 0.1005(3) 0.5859(3) 0.4911(5) 0.046(3) Uani 1 1 d . . . . .
H11D H 0.104171 0.610903 0.475200 0.069 Uiso 1 1 calc GR . . . .
H11E H 0.071122 0.581452 0.485228 0.069 Uiso 1 1 calc GR . . . .
H11F H 0.110532 0.567884 0.463138 0.069 Uiso 1 1 calc GR . . . .
C12C C 0.1083(3) 0.6100(3) 0.6118(6) 0.049(3) Uani 1 1 d . . . . .
H12D H 0.118549 0.604106 0.661970 0.074 Uiso 1 1 calc GR . . . .
H12E H 0.077997 0.609172 0.596515 0.074 Uiso 1 1 calc GR . . . .
H12F H 0.117485 0.634866 0.603716 0.074 Uiso 1 1 calc GR . . . .
C13C C 0.2704(3) 0.5288(2) 0.6600(5) 0.033(2) Uani 1 1 d . . . . .
H13C H 0.253854 0.508817 0.673608 0.040 Uiso 1 1 calc R . . . .
C14C C 0.2916(3) 0.5122(2) 0.6087(5) 0.039(2) Uani 1 1 d . . . . .
H14D H 0.270557 0.504887 0.565265 0.058 Uiso 1 1 calc GR . . . .
H14E H 0.307636 0.490483 0.630189 0.058 Uiso 1 1 calc GR . . . .
H14F H 0.310005 0.530602 0.597865 0.058 Uiso 1 1 calc GR . . . .
C15C C 0.3028(3) 0.5415(3) 0.7260(5) 0.039(3) Uani 1 1 d . . . . .
H15D H 0.319316 0.561246 0.714178 0.058 Uiso 1 1 calc GR . . . .
H15E H 0.320751 0.520655 0.746619 0.058 Uiso 1 1 calc GR . . . .
H15F H 0.289172 0.550683 0.759852 0.058 Uiso 1 1 calc GR . . . .
C16C C 0.1453(3) 0.4310(2) 0.5731(4) 0.0225(19) Uani 1 1 d . . . . .
C17C C 0.1764(3) 0.4065(2) 0.5707(4) 0.026(2) Uani 1 1 d . . . . .
C18C C 0.1636(3) 0.3735(2) 0.5343(4) 0.029(2) Uani 1 1 d . . . . .
H18C H 0.183745 0.356146 0.529891 0.035 Uiso 1 1 calc R . . . .
C19C C 0.1224(3) 0.3657(2) 0.5049(5) 0.035(2) Uani 1 1 d . . . . .
H19C H 0.114447 0.343145 0.480238 0.042 Uiso 1 1 calc R . . . .
C20C C 0.0930(3) 0.3898(3) 0.5107(5) 0.038(3) Uani 1 1 d . . . . .
H20C H 0.064645 0.383671 0.491058 0.046 Uiso 1 1 calc R . . . .
C21C C 0.1037(3) 0.4239(2) 0.5454(5) 0.031(2) Uani 1 1 d . . . . .
C22C C 0.2213(3) 0.4135(2) 0.6043(5) 0.026(2) Uani 1 1 d . . . . .
H22C H 0.223865 0.437302 0.630817 0.032 Uiso 1 1 calc R . . . .
C23C C 0.2447(3) 0.4177(3) 0.5504(5) 0.046(3) Uani 1 1 d . . . . .
H23D H 0.244181 0.394272 0.525528 0.069 Uiso 1 1 calc GR . . . .
H23E H 0.273438 0.424607 0.574229 0.069 Uiso 1 1 calc GR . . . .
H23F H 0.231688 0.437008 0.516539 0.069 Uiso 1 1 calc GR . . . .
C24C C 0.2408(3) 0.3834(2) 0.6568(5) 0.045(3) Uani 1 1 d . . . . .
H24D H 0.224369 0.379767 0.689381 0.067 Uiso 1 1 calc GR . . . .
H24E H 0.268982 0.390707 0.683306 0.067 Uiso 1 1 calc GR . . . .
H24F H 0.241728 0.360315 0.631618 0.067 Uiso 1 1 calc GR . . . .
C25C C 0.0701(3) 0.4512(3) 0.5477(5) 0.045(3) Uani 1 1 d . . . . .
H25C H 0.083296 0.471414 0.581134 0.054 Uiso 1 1 calc R . . . .
C26C C 0.0366(3) 0.4339(3) 0.5744(6) 0.055(3) Uani 1 1 d . . . . .
H26D H 0.023942 0.413227 0.543730 0.083 Uiso 1 1 calc GR . . . .
H26E H 0.015504 0.452368 0.574228 0.083 Uiso 1 1 calc GR . . . .
H26F H 0.048937 0.424753 0.622422 0.083 Uiso 1 1 calc GR . . . .
C27C C 0.0514(3) 0.4688(4) 0.4746(6) 0.063(4) Uani 1 1 d . . . . .
H27D H 0.073653 0.478833 0.457676 0.095 Uiso 1 1 calc GR . . . .
H27E H 0.032569 0.488826 0.477993 0.095 Uiso 1 1 calc GR . . . .
H27F H 0.036144 0.450064 0.441598 0.095 Uiso 1 1 calc GR . . . .
C28C C 0.1144(3) 0.5142(2) 0.3138(5) 0.030(2) Uani 1 1 d . . . . .
C29C C 0.1193(3) 0.4449(3) 0.3084(6) 0.049(3) Uani 1 1 d . . . . .
H29C H 0.110262 0.430182 0.264649 0.059 Uiso 1 1 calc R . . . .
H29D H 0.149238 0.449937 0.318429 0.059 Uiso 1 1 calc R . . . .
C30C C 0.1122(4) 0.4232(3) 0.3677(5) 0.053(3) Uani 1 1 d . . . . .
H30D H 0.082564 0.418576 0.358339 0.080 Uiso 1 1 calc GR . . . .
H30E H 0.122490 0.437206 0.411594 0.080 Uiso 1 1 calc GR . . . .
H30F H 0.126936 0.399607 0.372180 0.080 Uiso 1 1 calc GR . . . .
C31C C 0.0519(3) 0.4785(3) 0.2599(5) 0.045(3) Uani 1 1 d . . . . .
H31C H 0.036902 0.498650 0.275682 0.054 Uiso 1 1 calc R . . . .
H31D H 0.040599 0.454687 0.270124 0.054 Uiso 1 1 calc R . . . .
C32C C 0.0453(4) 0.4820(3) 0.1802(6) 0.065(4) Uani 1 1 d . . . . .
H32D H 0.015611 0.482068 0.155429 0.097 Uiso 1 1 calc GR . . . .
H32E H 0.058385 0.461039 0.163989 0.097 Uiso 1 1 calc GR . . . .
H32F H 0.057673 0.505074 0.170375 0.097 Uiso 1 1 calc GR . . . .
C33C C 0.1042(3) 0.5780(3) 0.2873(5) 0.037(2) Uani 1 1 d . . . . .
C34C C 0.0775(3) 0.6087(3) 0.3013(5) 0.030(2) Uani 1 1 d . . . . .
C35C C 0.0890(3) 0.6448(3) 0.2935(6) 0.047(3) Uani 1 1 d . . . . .
H35C H 0.112285 0.649640 0.277496 0.056 Uiso 1 1 calc R . . . .
C36C C 0.0669(3) 0.6734(3) 0.3087(6) 0.045(3) Uani 1 1 d . . . . .
H36C H 0.074678 0.698101 0.302586 0.054 Uiso 1 1 calc R . . . .
C37C C 0.0340(3) 0.6669(3) 0.3324(6) 0.043(3) Uani 1 1 d . . . . .
C38C C 0.0208(3) 0.6309(3) 0.3400(6) 0.048(3) Uani 1 1 d . . . . .
H38C H -0.003006 0.626504 0.354806 0.058 Uiso 1 1 calc R . . . .
C39C C 0.0437(3) 0.6021(3) 0.3253(5) 0.037(2) Uani 1 1 d . . . . .
H39C H 0.036106 0.577365 0.331808 0.045 Uiso 1 1 calc R . . . .
O6A O 0.5230(6) 0.8559(5) 0.3801(11) 0.067(5) Uiso 0.5 1 d . . P A 1
O5A O 0.4803(6) 0.8924(6) 0.3253(12) 0.053(6) Uiso 0.5 1 d . . P A 1
O9A O -0.0072(6) 0.6903(5) 0.3971(10) 0.060(5) Uiso 0.5 1 d . . P B 1
O8A O 0.0214(6) 0.7290(6) 0.3434(11) 0.042(6) Uiso 0.5 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S1 2.292(2) . ?
Au1 C1A 1.973(8) . ?
S1 C28A 1.778(9) . ?
O1 C33A 1.225(10) . ?
O2 N5 1.213(11) . ?
O3 N5 1.205(10) . ?
N1 C1A 1.375(9) . ?
N1 C2A 1.393(9) . ?
N1 C4A 1.451(10) . ?
N2 C1A 1.363(10) . ?
N2 C3A 1.393(10) . ?
N2 C16A 1.448(10) . ?
N3 C28A 1.298(10) . ?
N3 C33A 1.350(10) . ?
N4 C28A 1.352(10) . ?
N4 C29A 1.449(10) . ?
N4 C31A 1.449(10) . ?
N5 C37A 1.494(12) . ?
C2A C3A 1.335(10) . ?
C4A C5A 1.380(12) . ?
C4A C9A 1.399(12) . ?
C5A C6A 1.403(11) . ?
C5A C10A 1.498(12) . ?
C6A C7A 1.368(14) . ?
C7A C8A 1.398(14) . ?
C8A C9A 1.386(11) . ?
C9A C13A 1.539(12) . ?
C10A C11A 1.567(11) . ?
C10A C12A 1.561(12) . ?
C13A C14A 1.547(12) . ?
C13A C15A 1.520(12) . ?
C16A C17A 1.418(12) . ?
C16A C21A 1.360(12) . ?
C17A C18A 1.404(11) . ?
C17A C22A 1.506(11) . ?
C18A C19A 1.371(13) . ?
C19A C20A 1.370(13) . ?
C20A C21A 1.389(12) . ?
C21A C25A 1.528(12) . ?
C22A C23A 1.536(11) . ?
C22A C24A 1.494(12) . ?
C25A C26A 1.535(13) . ?
C25A C27A 1.535(12) . ?
C29A C30A 1.507(11) . ?
C31A C32A 1.524(12) . ?
C33A C34A 1.504(11) . ?
C34A C35A 1.392(13) . ?
C34A C39A 1.392(12) . ?
C35A C36A 1.374(13) . ?
C36A C37A 1.373(12) . ?
C37A C38A 1.381(13) . ?
C38A C39A 1.373(12) . ?
Au2 S2 2.295(2) . ?
Au2 C1B 2.008(9) . ?
S2 C28B 1.767(9) . ?
O4 C33B 1.238(11) . ?
O5B N10 1.34(2) . ?
O6B N10 1.27(2) . ?
N6 C1B 1.339(10) . ?
N6 C2B 1.382(9) . ?
N6 C4B 1.440(10) . ?
N7 C1B 1.353(10) . ?
N7 C3B 1.406(10) . ?
N7 C16B 1.452(10) . ?
N8 C28B 1.322(10) . ?
N8 C33B 1.378(11) . ?
N9 C28B 1.347(11) . ?
N9 C29B 1.477(11) . ?
N9 C31B 1.477(10) . ?
N10 C37B 1.486(12) . ?
N10 O6A 1.19(2) . ?
N10 O5A 1.15(2) . ?
C2B C3B 1.328(11) . ?
C4B C5B 1.436(12) . ?
C4B C9B 1.377(12) . ?
C5B C6B 1.385(12) . ?
C5B C10B 1.493(13) . ?
C6B C7B 1.366(14) . ?
C7B C8B 1.383(14) . ?
C8B C9B 1.416(12) . ?
C9B C13B 1.517(13) . ?
C10B C11B 1.527(12) . ?
C10B C12B 1.554(12) . ?
C13B C14B 1.523(13) . ?
C13B C15B 1.520(13) . ?
C16B C17B 1.408(11) . ?
C16B C21B 1.372(12) . ?
C17B C18B 1.399(11) . ?
C17B C22B 1.515(12) . ?
C18B C19B 1.338(13) . ?
C19B C20B 1.373(13) . ?
C20B C21B 1.407(12) . ?
C21B C25B 1.514(12) . ?
C22B C23B 1.515(12) . ?
C22B C24B 1.528(12) . ?
C25B C26B 1.514(12) . ?
C25B C27B 1.523(11) . ?
C29B C30B 1.515(12) . ?
C31B C32B 1.518(12) . ?
C33B C34B 1.518(12) . ?
C34B C35B 1.388(12) . ?
C34B C39B 1.382(12) . ?
C35B C36B 1.379(13) . ?
C36B C37B 1.379(14) . ?
C37B C38B 1.361(14) . ?
C38B C39B 1.393(13) . ?
Au3 S3 2.295(2) . ?
Au3 C1C 2.020(8) . ?
S3 C28C 1.750(9) . ?
O7 C33C 1.228(11) . ?
O8B N15 1.23(3) . ?
O9B N15 1.220(17) . ?
N11 C1C 1.335(9) . ?
N11 C2C 1.402(9) . ?
N11 C4C 1.443(9) . ?
N12 C1C 1.336(9) . ?
N12 C3C 1.387(10) . ?
N12 C16C 1.451(10) . ?
N13 C28C 1.328(11) . ?
N13 C33C 1.377(12) . ?
N14 C28C 1.355(11) . ?
N14 C29C 1.498(11) . ?
N14 C31C 1.470(12) . ?
N15 C37C 1.461(12) . ?
N15 O9A 1.314(19) . ?
N15 O8A 1.21(2) . ?
C2C C3C 1.319(11) . ?
C4C C5C 1.407(11) . ?
C4C C9C 1.388(11) . ?
C5C C6C 1.400(11) . ?
C5C C10C 1.488(12) . ?
C6C C7C 1.386(12) . ?
C7C C8C 1.363(12) . ?
C8C C9C 1.399(11) . ?
C9C C13C 1.494(12) . ?
C10C C11C 1.544(12) . ?
C10C C12C 1.541(12) . ?
C13C C14C 1.533(12) . ?
C13C C15C 1.512(13) . ?
C16C C17C 1.388(12) . ?
C16C C21C 1.379(12) . ?
C17C C18C 1.398(11) . ?
C17C C22C 1.491(12) . ?
C18C C19C 1.373(12) . ?
C19C C20C 1.356(13) . ?
C20C C21C 1.407(12) . ?
C21C C25C 1.520(13) . ?
C22C C23C 1.520(12) . ?
C22C C24C 1.520(12) . ?
C25C C26C 1.521(12) . ?
C25C C27C 1.544(14) . ?
C29C C30C 1.495(12) . ?
C31C C32C 1.540(14) . ?
C33C C34C 1.509(12) . ?
C34C C35C 1.388(12) . ?
C34C C39C 1.384(12) . ?
C35C C36C 1.362(13) . ?
C36C C37C 1.353(13) . ?
C37C C38C 1.400(13) . ?
C38C C39C 1.382(12) . ?

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
C1A Au1 S1 177.0(2) . . ?
C28A S1 Au1 100.5(3) . . ?
C1A N1 C2A 111.8(7) . . ?
C1A N1 C4A 126.5(7) . . ?
C2A N1 C4A 121.6(7) . . ?
C1A N2 C3A 111.8(6) . . ?
C1A N2 C16A 122.6(6) . . ?
C3A N2 C16A 124.7(6) . . ?
C28A N3 C33A 123.9(8) . . ?
C28A N4 C29A 124.8(7) . . ?
C28A N4 C31A 119.2(7) . . ?
C29A N4 C31A 115.7(7) . . ?
O2 N5 C37A 117.4(9) . . ?
O3 N5 O2 124.0(9) . . ?
O3 N5 C37A 118.6(9) . . ?
N1 C1A Au1 126.4(6) . . ?
N2 C1A Au1 130.8(6) . . ?
N2 C1A N1 102.8(7) . . ?
C3A C2A N1 106.4(7) . . ?
C2A C3A N2 107.2(7) . . ?
C5A C4A N1 118.9(8) . . ?
C5A C4A C9A 123.7(8) . . ?
C9A C4A N1 117.3(8) . . ?
C4A C5A C6A 117.2(9) . . ?
C4A C5A C10A 121.5(8) . . ?
C6A C5A C10A 121.2(8) . . ?
C7A C6A C5A 119.8(9) . . ?
C6A C7A C8A 122.4(9) . . ?
C9A C8A C7A 118.8(10) . . ?
C4A C9A C13A 122.6(7) . . ?
C8A C9A C4A 118.0(9) . . ?
C8A C9A C13A 119.4(9) . . ?
C5A C10A C11A 110.8(7) . . ?
C5A C10A C12A 114.6(8) . . ?
C12A C10A C11A 109.7(8) . . ?
C9A C13A C14A 113.0(8) . . ?
C15A C13A C9A 110.6(7) . . ?
C15A C13A C14A 109.9(8) . . ?
C17A C16A N2 115.7(7) . . ?
C21A C16A N2 119.8(8) . . ?
C21A C16A C17A 124.5(8) . . ?
C16A C17A C22A 123.7(7) . . ?
C18A C17A C16A 115.2(8) . . ?
C18A C17A C22A 121.0(8) . . ?
C19A C18A C17A 121.0(9) . . ?
C20A C19A C18A 121.2(9) . . ?
C19A C20A C21A 120.7(9) . . ?
C16A C21A C20A 117.4(9) . . ?
C16A C21A C25A 122.2(8) . . ?
C20A C21A C25A 120.3(9) . . ?
C17A C22A C23A 110.5(7) . . ?
C24A C22A C17A 112.0(7) . . ?
C24A C22A C23A 111.9(7) . . ?
C21A C25A C26A 111.6(8) . . ?
C21A C25A C27A 111.3(8) . . ?
C26A C25A C27A 110.4(8) . . ?
N3 C28A S1 123.4(7) . . ?
N3 C28A N4 118.9(8) . . ?
N4 C28A S1 117.6(6) . . ?
N4 C29A C30A 112.6(7) . . ?
N4 C31A C32A 111.4(8) . . ?
O1 C33A N3 126.7(8) . . ?
O1 C33A C34A 118.6(8) . . ?
N3 C33A C34A 114.4(8) . . ?
C35A C34A C33A 121.9(8) . . ?
C39A C34A C33A 119.9(9) . . ?
C39A C34A C35A 118.1(8) . . ?
C36A C35A C34A 121.6(9) . . ?
C37A C36A C35A 118.0(9) . . ?
C36A C37A N5 119.1(9) . . ?
C36A C37A C38A 122.8(9) . . ?
C38A C37A N5 118.0(9) . . ?
C39A C38A C37A 117.9(8) . . ?
C38A C39A C34A 121.5(9) . . ?
C1B Au2 S2 174.1(2) . . ?
C28B S2 Au2 101.3(3) . . ?
C1B N6 C2B 111.5(7) . . ?
C1B N6 C4B 124.7(7) . . ?
C2B N6 C4B 123.7(7) . . ?
C1B N7 C3B 109.6(7) . . ?
C1B N7 C16B 123.6(7) . . ?
C3B N7 C16B 126.7(7) . . ?
C28B N8 C33B 122.0(8) . . ?
C28B N9 C29B 124.6(8) . . ?
C28B N9 C31B 119.6(7) . . ?
C31B N9 C29B 115.2(7) . . ?
O5B N10 C37B 113.9(13) . . ?
O6B N10 O5B 131.6(16) . . ?
O6B N10 C37B 112.2(13) . . ?
O6A N10 C37B 120.2(13) . . ?
O5A N10 C37B 119.8(14) . . ?
O5A N10 O6A 119.8(17) . . ?
N6 C1B Au2 130.3(6) . . ?
N6 C1B N7 105.1(7) . . ?
N7 C1B Au2 124.5(6) . . ?
C3B C2B N6 106.7(7) . . ?
C2B C3B N7 107.1(8) . . ?
C5B C4B N6 118.1(8) . . ?
C9B C4B N6 119.0(8) . . ?
C9B C4B C5B 122.9(8) . . ?
C4B C5B C10B 121.2(8) . . ?
C6B C5B C4B 116.8(9) . . ?
C6B C5B C10B 122.0(9) . . ?
C7B C6B C5B 121.1(10) . . ?
C6B C7B C8B 121.7(9) . . ?
C7B C8B C9B 120.1(10) . . ?
C4B C9B C8B 117.3(9) . . ?
C4B C9B C13B 122.4(8) . . ?
C8B C9B C13B 120.2(9) . . ?
C5B C10B C11B 113.1(8) . . ?
C5B C10B C12B 110.1(8) . . ?
C11B C10B C12B 109.3(8) . . ?
C9B C13B C14B 113.4(9) . . ?
C9B C13B C15B 109.9(9) . . ?
C15B C13B C14B 110.2(9) . . ?
C17B C16B N7 117.2(8) . . ?
C21B C16B N7 117.4(7) . . ?
C21B C16B C17B 125.3(8) . . ?
C16B C17B C22B 123.6(8) . . ?
C18B C17B C16B 114.6(9) . . ?
C18B C17B C22B 121.8(8) . . ?
C19B C18B C17B 122.6(9) . . ?
C18B C19B C20B 120.7(9) . . ?
C19B C20B C21B 121.4(9) . . ?
C16B C21B C20B 115.4(9) . . ?
C16B C21B C25B 123.1(8) . . ?
C20B C21B C25B 121.4(8) . . ?
C17B C22B C23B 111.3(8) . . ?
C17B C22B C24B 112.3(7) . . ?
C23B C22B C24B 110.6(8) . . ?
C21B C25B C27B 112.6(7) . . ?
C26B C25B C21B 110.6(7) . . ?
C26B C25B C27B 111.2(8) . . ?
N8 C28B S2 124.6(7) . . ?
N8 C28B N9 116.8(8) . . ?
N9 C28B S2 118.6(7) . . ?
N9 C29B C30B 112.2(8) . . ?
N9 C31B C32B 111.0(7) . . ?
O4 C33B N8 126.5(9) . . ?
O4 C33B C34B 119.3(8) . . ?
N8 C33B C34B 114.0(8) . . ?
C35B C34B C33B 122.0(8) . . ?
C39B C34B C33B 117.0(9) . . ?
C39B C34B C35B 121.0(9) . . ?
C36B C35B C34B 119.1(9) . . ?
C37B C36B C35B 118.7(10) . . ?
C36B C37B N10 116.8(10) . . ?
C38B C37B N10 119.6(10) . . ?
C38B C37B C36B 123.4(9) . . ?
C37B C38B C39B 117.8(9) . . ?
C34B C39B C38B 119.8(9) . . ?
C1C Au3 S3 173.6(2) . . ?
C28C S3 Au3 103.3(3) . . ?
C1C N11 C2C 108.7(6) . . ?
C1C N11 C4C 123.8(6) . . ?
C2C N11 C4C 127.4(7) . . ?
C1C N12 C3C 110.6(7) . . ?
C1C N12 C16C 124.2(7) . . ?
C3C N12 C16C 124.9(7) . . ?
C28C N13 C33C 122.7(8) . . ?
C28C N14 C29C 123.9(8) . . ?
C28C N14 C31C 119.6(8) . . ?
C31C N14 C29C 116.0(8) . . ?
O8B N15 C37C 115.8(15) . . ?
O9B N15 O8B 120.9(17) . . ?
O9B N15 C37C 118.0(11) . . ?
O9A N15 C37C 113.3(11) . . ?
O8A N15 C37C 119.8(13) . . ?
O8A N15 O9A 117.8(15) . . ?
N11 C1C Au3 123.7(5) . . ?
N11 C1C N12 106.4(7) . . ?
N12 C1C Au3 129.8(6) . . ?
C3C C2C N11 107.9(7) . . ?
C2C C3C N12 106.2(7) . . ?
C5C C4C N11 116.8(8) . . ?
C9C C4C N11 118.4(7) . . ?
C9C C4C C5C 124.4(8) . . ?
C4C C5C C10C 123.7(8) . . ?
C6C C5C C4C 115.5(8) . . ?
C6C C5C C10C 120.8(8) . . ?
C7C C6C C5C 121.4(8) . . ?
C8C C7C C6C 120.7(8) . . ?
C7C C8C C9C 121.3(8) . . ?
C4C C9C C8C 116.6(8) . . ?
C4C C9C C13C 123.1(7) . . ?
C8C C9C C13C 120.3(8) . . ?
C5C C10C C11C 112.5(8) . . ?
C5C C10C C12C 113.6(8) . . ?
C12C C10C C11C 108.0(8) . . ?
C9C C13C C14C 111.8(8) . . ?
C9C C13C C15C 112.1(8) . . ?
C15C C13C C14C 109.6(8) . . ?
C17C C16C N12 117.8(7) . . ?
C21C C16C N12 118.0(8) . . ?
C21C C16C C17C 124.2(8) . . ?
C16C C17C C18C 116.3(8) . . ?
C16C C17C C22C 123.8(8) . . ?
C18C C17C C22C 119.8(8) . . ?
C19C C18C C17C 121.1(9) . . ?
C20C C19C C18C 120.7(9) . . ?
C19C C20C C21C 121.2(9) . . ?
C16C C21C C20C 116.4(9) . . ?
C16C C21C C25C 123.6(8) . . ?
C20C C21C C25C 119.9(9) . . ?
C17C C22C C23C 112.0(8) . . ?
C17C C22C C24C 111.5(7) . . ?
C23C C22C C24C 110.2(8) . . ?
C21C C25C C26C 112.4(9) . . ?
C21C C25C C27C 110.0(8) . . ?
C26C C25C C27C 111.1(9) . . ?
N13 C28C S3 123.6(7) . . ?
N13 C28C N14 116.2(8) . . ?
N14 C28C S3 120.0(7) . . ?
C30C C29C N14 111.3(8) . . ?
N14 C31C C32C 110.2(9) . . ?
O7 C33C N13 126.8(9) . . ?
O7 C33C C34C 119.8(9) . . ?
N13 C33C C34C 113.2(8) . . ?
C35C C34C C33C 118.0(8) . . ?
C39C C34C C33C 122.6(9) . . ?
C39C C34C C35C 119.3(9) . . ?
C36C C35C C34C 120.1(10) . . ?
C37C C36C C35C 120.5(9) . . ?
C36C C37C N15 120.1(9) . . ?
C36C C37C C38C 121.4(9) . . ?
C38C C37C N15 118.4(9) . . ?
C39C C38C C37C 117.7(9) . . ?
C38C C39C C34C 120.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_chemical_absolute_configuration rmad

_shelx_SHELXL_version_number     2016/6
####################################################################### 
# 
# 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_jk14_se_lt
_database_code_depnum_ccdc_archive 'CCDC 1907692'
loop_
_audit_author_name
_audit_author_address
'Fabian Mohr'
;University of Wuppertal
Germany
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_creation_date             2019-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H53 Au N4 O Se, C2 H6 O'
_chemical_formula_sum            'C42 H59 Au N4 O2 Se'
_chemical_formula_weight         927.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H49N4O1Se1Au1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1899(3)
_cell_length_b                   16.2803(4)
_cell_length_c                   18.4131(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.693(2)
_cell_angle_gamma                90
_cell_volume                     4165.47(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    157(11)
_cell_measurement_theta_max      29.0540
_cell_measurement_theta_min      2.8860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      157(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2705
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  37.00   1.00   90.00    --   15.59 -99.00  90.00   41
  2  ω    -38.00  28.00   1.00   90.00    --   15.59 -57.00 -60.00   66
  3  ω      7.00  52.00   1.00   90.00    --   15.59 -99.00  60.00   45
  4  ω      9.00  82.00   1.00   90.00    --   15.59  57.00 150.00   73
  5  ω    -27.00  44.00   1.00   90.00    --   15.59   0.00 120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0007896000
_diffrn_orient_matrix_UB_12      -0.0366388000
_diffrn_orient_matrix_UB_13      0.0209565000
_diffrn_orient_matrix_UB_21      0.0332638000
_diffrn_orient_matrix_UB_22      -0.0175931000
_diffrn_orient_matrix_UB_23      -0.0195634000
_diffrn_orient_matrix_UB_31      0.0386958000
_diffrn_orient_matrix_UB_32      0.0157609000
_diffrn_orient_matrix_UB_33      0.0269211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7802
_reflns_number_total             9924
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.068
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9924
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+7.6414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim N1 \\sim N2: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C18(H18), C25(H25), C6(H6), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C23(H23), C21(H21), C35(H35), C22(H22), C40(H40), C36(H36),
 C11(H11), C9(H9), C10(H10), C39(H39)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C26(H26A,H26B,
 H26C), C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C38(H38A,
 H38B,H38C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44610(2) 0.40693(2) 0.79927(2) 0.01928(6) Uani 1 1 d . . . . .
Se1 Se 0.27960(3) 0.41761(3) 0.80657(3) 0.02524(11) Uani 1 1 d . . . . .
O1 O 0.0371(3) 0.4163(3) 0.6696(2) 0.0451(10) Uani 1 1 d . . . . .
N1 N 0.6448(2) 0.4697(2) 0.79911(19) 0.0194(7) Uani 1 1 d . U . . .
N2 N 0.6397(2) 0.3398(2) 0.7794(2) 0.0193(7) Uani 1 1 d . U . . .
C1 C 0.5876(3) 0.4045(2) 0.7929(2) 0.0136(7) Uani 1 1 d . U . . .
N3 N 0.2633(3) 0.2441(2) 0.7781(2) 0.0273(9) Uani 1 1 d . . . . .
N4 N 0.1582(3) 0.3240(3) 0.6975(2) 0.0310(10) Uani 1 1 d . . . . .
O2 O -0.0472(2) 0.3732(3) 0.7850(2) 0.0415(9) Uani 1 1 d . . . . .
H2A H -0.021956 0.379346 0.747813 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.7323(3) 0.3660(3) 0.7768(2) 0.0219(9) Uani 1 1 d . U . . .
H3 H 0.783732 0.332665 0.767939 0.026 Uiso 1 1 calc R . . . .
C2 C 0.7352(3) 0.4467(3) 0.7889(2) 0.0217(9) Uani 1 1 d . U . . .
H2 H 0.789019 0.481862 0.790289 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6203(3) 0.5474(3) 0.8279(3) 0.0216(9) Uani 1 1 d . . . . .
C28 C 0.2283(3) 0.3186(3) 0.7539(3) 0.0219(9) Uani 1 1 d . . . . .
C4 C 0.6102(3) 0.2546(3) 0.7746(3) 0.0239(10) Uani 1 1 d . . . . .
C17 C 0.6367(3) 0.5560(3) 0.9052(3) 0.0265(10) Uani 1 1 d . . . . .
C5 C 0.6052(3) 0.2138(3) 0.8409(3) 0.0267(10) Uani 1 1 d . . . . .
C18 C 0.6835(3) 0.4888(3) 0.9572(3) 0.0281(11) Uani 1 1 d . . . . .
H18 H 0.694830 0.441143 0.925789 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3284(3) 0.2305(3) 0.8492(3) 0.0311(11) Uani 1 1 d . . . . .
H29A H 0.373507 0.277374 0.859842 0.037 Uiso 1 1 calc R . . . .
H29B H 0.366751 0.180344 0.845920 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5914(3) 0.2176(3) 0.7053(3) 0.0287(11) Uani 1 1 d . . . . .
C31 C 0.2301(3) 0.1712(3) 0.7340(3) 0.0318(11) Uani 1 1 d . . . . .
H31A H 0.162412 0.179090 0.708238 0.038 Uiso 1 1 calc R . . . .
H31B H 0.232615 0.123089 0.767278 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1178(3) 0.3936(3) 0.6631(3) 0.0293(11) Uani 1 1 d . . . . .
C24 C 0.5793(3) 0.6086(3) 0.7780(3) 0.0243(10) Uani 1 1 d . . . . .
C23 C 0.5541(3) 0.6818(3) 0.8088(3) 0.0309(11) Uani 1 1 d . . . . .
H23 H 0.526779 0.725355 0.777035 0.037 Uiso 1 1 calc R . . . .
C20 C 0.6186(4) 0.4589(4) 1.0081(3) 0.0394(13) Uani 1 1 d . . . . .
H20A H 0.607820 0.503697 1.041048 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.649357 0.412671 1.037853 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.556791 0.441123 0.978216 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.5636(3) 0.5969(3) 0.6953(3) 0.0284(10) Uani 1 1 d . . . . .
H25 H 0.582633 0.539334 0.685984 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7820(4) 0.5164(4) 1.0010(3) 0.0384(13) Uani 1 1 d . . . . .
H19A H 0.821817 0.534990 0.966461 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.813713 0.470330 1.030371 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.773400 0.561704 1.034137 0.058 Uiso 1 1 calc GR . . . .
C6 C 0.6261(3) 0.2566(3) 0.9156(3) 0.0283(11) Uani 1 1 d . . . . .
H6 H 0.603355 0.314633 0.907270 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1657(3) 0.4351(3) 0.6082(3) 0.0274(10) Uani 1 1 d . . . . .
C21 C 0.6092(3) 0.6300(3) 0.9323(3) 0.0334(12) Uani 1 1 d . . . . .
H21 H 0.618568 0.638350 0.984322 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5926(4) 0.2639(3) 0.6348(3) 0.0338(12) Uani 1 1 d . . . . .
H13 H 0.617451 0.320351 0.648785 0.041 Uiso 1 1 calc R . . . .
C35 C 0.2568(3) 0.4132(3) 0.5984(3) 0.0324(11) Uani 1 1 d . . . . .
H35 H 0.293001 0.373131 0.629670 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5682(3) 0.6917(3) 0.8845(3) 0.0337(12) Uani 1 1 d . . . . .
H22 H 0.549559 0.741630 0.904162 0.040 Uiso 1 1 calc R . . . .
C32 C 0.2916(4) 0.1547(4) 0.6775(3) 0.0490(15) Uani 1 1 d . . . . .
H32A H 0.283552 0.199484 0.641219 0.073 Uiso 1 1 calc GR . . . .
H32B H 0.271731 0.102750 0.651984 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.359295 0.151057 0.702579 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.7346(4) 0.2594(3) 0.9482(3) 0.0372(12) Uani 1 1 d . . . . .
H7A H 0.759197 0.203289 0.957334 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.746030 0.289970 0.995042 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.767813 0.286696 0.913149 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.1149(4) 0.4944(3) 0.5620(3) 0.0358(12) Uani 1 1 d . . . . .
H40 H 0.053201 0.510939 0.569050 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2949(4) 0.4499(4) 0.5429(3) 0.0447(15) Uani 1 1 d . . . . .
H36 H 0.357846 0.435300 0.537282 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5686(4) 0.1339(3) 0.7032(3) 0.0367(13) Uani 1 1 d . . . . .
H11 H 0.555719 0.105967 0.656925 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5743(4) 0.2191(4) 0.9728(3) 0.0457(15) Uani 1 1 d . . . . .
H8A H 0.505214 0.215278 0.951665 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.584409 0.253839 1.017134 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.599938 0.164030 0.986226 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.4582(4) 0.6073(4) 0.6582(3) 0.0479(15) Uani 1 1 d . . . . .
H27A H 0.419134 0.567462 0.678956 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.450502 0.598115 0.604742 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.437174 0.663114 0.667079 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.5821(4) 0.1301(3) 0.8344(3) 0.0365(13) Uani 1 1 d . . . . .
H9 H 0.578637 0.099535 0.877753 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5644(4) 0.0913(3) 0.7670(4) 0.0438(14) Uani 1 1 d . . . . .
H10 H 0.549077 0.034467 0.764324 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2759(4) 0.2211(4) 0.9121(3) 0.0368(12) Uani 1 1 d . . . . .
H30A H 0.231939 0.174131 0.902354 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.239044 0.271132 0.916474 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.322553 0.211898 0.958490 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.2432(5) 0.5076(4) 0.4953(3) 0.0480(15) Uani 1 1 d . . . . .
C26 C 0.6266(4) 0.6543(4) 0.6610(3) 0.0473(15) Uani 1 1 d . . . . .
H26A H 0.609265 0.711325 0.669029 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.617036 0.643455 0.607646 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.694291 0.645055 0.684155 0.071 Uiso 1 1 calc GR . . . .
C41 C 0.0225(4) 0.3860(4) 0.8498(3) 0.0497(16) Uani 1 1 d . . . . .
H41A H 0.060234 0.435840 0.844031 0.060 Uiso 1 1 calc R . . . .
H41B H 0.067166 0.338679 0.858012 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6576(5) 0.2253(5) 0.5894(4) 0.0615(19) Uani 1 1 d . . . . .
H15A H 0.724018 0.225861 0.617724 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.653801 0.256343 0.543357 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.637432 0.168420 0.577650 0.092 Uiso 1 1 calc GR . . . .
C39 C 0.1526(5) 0.5295(4) 0.5064(3) 0.0467(15) Uani 1 1 d . . . . .
H39 H 0.116059 0.569293 0.474950 0.056 Uiso 1 1 calc R . . . .
C42 C -0.0228(4) 0.3958(5) 0.9142(3) 0.066(2) Uani 1 1 d . . . . .
H42A H -0.061164 0.446322 0.908780 0.099 Uiso 1 1 calc GR . . . .
H42B H 0.027098 0.398957 0.959492 0.099 Uiso 1 1 calc GR . . . .
H42C H -0.064730 0.348619 0.917390 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.4910(5) 0.2725(5) 0.5891(4) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.463169 0.217825 0.577306 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.493085 0.301901 0.543015 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.451418 0.303264 0.617523 0.112 Uiso 1 1 calc GR . . . .
C38 C 0.2834(6) 0.5446(5) 0.4331(4) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.353853 0.542314 0.445472 0.121 Uiso 1 1 calc GR . . . .
H38B H 0.262505 0.601869 0.425818 0.121 Uiso 1 1 calc GR . . . .
H38C H 0.259990 0.513530 0.387352 0.121 Uiso 1 1 calc GR . . . .


_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 Se1 2.3998(4) . ?
Au1 C1 2.035(4) . ?
Se1 C28 1.944(4) . ?
O1 C33 1.232(6) . ?
N1 C1 1.327(5) . ?
N1 C2 1.385(5) . ?
N1 C16 1.442(5) . ?
N2 C1 1.338(5) . ?
N2 C3 1.392(5) . ?
N2 C4 1.447(6) . ?
N3 C28 1.351(6) . ?
N3 C29 1.459(6) . ?
N3 C31 1.462(6) . ?
N4 C28 1.287(5) . ?
N4 C33 1.366(6) . ?
O2 H2A 0.8400 . ?
O2 C41 1.402(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.332(6) . ?
C2 H2 0.9500 . ?
C16 C17 1.402(6) . ?
C16 C24 1.400(6) . ?
C4 C5 1.406(6) . ?
C4 C12 1.386(7) . ?
C17 C18 1.516(7) . ?
C17 C21 1.389(7) . ?
C5 C6 1.516(7) . ?
C5 C9 1.401(7) . ?
C18 H18 1.0000 . ?
C18 C20 1.521(7) . ?
C18 C19 1.532(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(7) . ?
C12 C13 1.504(7) . ?
C12 C11 1.401(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(7) . ?
C33 C34 1.491(7) . ?
C24 C23 1.397(6) . ?
C24 C25 1.505(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.522(7) . ?
C25 C26 1.517(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.536(6) . ?
C6 C8 1.529(7) . ?
C34 C35 1.387(7) . ?
C34 C40 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C13 H13 1.0000 . ?
C13 C15 1.502(7) . ?
C13 C14 1.521(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(8) . ?
C22 H22 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.372(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.376(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(8) . ?
C10 H10 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 C39 1.389(9) . ?
C37 C38 1.505(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.468(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Se1 176.97(11) . . ?
C28 Se1 Au1 100.67(12) . . ?
C1 N1 C2 109.9(4) . . ?
C1 N1 C16 123.0(3) . . ?
C2 N1 C16 125.9(4) . . ?
C1 N2 C3 109.1(4) . . ?
C1 N2 C4 127.0(4) . . ?
C3 N2 C4 123.7(4) . . ?
N1 C1 Au1 125.0(3) . . ?
N1 C1 N2 107.0(3) . . ?
N2 C1 Au1 128.0(3) . . ?
C28 N3 C29 123.8(4) . . ?
C28 N3 C31 119.4(4) . . ?
C29 N3 C31 116.7(4) . . ?
C28 N4 C33 127.8(4) . . ?
C41 O2 H2A 109.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(4) . . ?
C2 C3 H3 126.5 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.9(4) . . ?
C3 C2 H2 126.6 . . ?
C17 C16 N1 117.3(4) . . ?
C24 C16 N1 118.8(4) . . ?
C24 C16 C17 123.8(4) . . ?
N3 C28 Se1 120.3(3) . . ?
N4 C28 Se1 119.7(4) . . ?
N4 C28 N3 119.9(4) . . ?
C5 C4 N2 117.7(4) . . ?
C12 C4 N2 118.2(4) . . ?
C12 C4 C5 124.1(4) . . ?
C16 C17 C18 122.0(4) . . ?
C21 C17 C16 116.8(4) . . ?
C21 C17 C18 121.2(4) . . ?
C4 C5 C6 122.4(4) . . ?
C9 C5 C4 116.0(5) . . ?
C9 C5 C6 121.6(4) . . ?
C17 C18 H18 107.2 . . ?
C17 C18 C20 112.2(4) . . ?
C17 C18 C19 110.9(4) . . ?
C20 C18 H18 107.2 . . ?
C20 C18 C19 111.8(4) . . ?
C19 C18 H18 107.2 . . ?
N3 C29 H29A 109.1 . . ?
N3 C29 H29B 109.1 . . ?
N3 C29 C30 112.6(4) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C4 C12 C13 122.9(4) . . ?
C4 C12 C11 116.7(5) . . ?
C11 C12 C13 120.4(5) . . ?
N3 C31 H31A 109.4 . . ?
N3 C31 H31B 109.4 . . ?
N3 C31 C32 111.1(4) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
O1 C33 N4 121.0(5) . . ?
O1 C33 C34 119.3(4) . . ?
N4 C33 C34 119.0(4) . . ?
C16 C24 C25 122.0(4) . . ?
C23 C24 C16 116.6(4) . . ?
C23 C24 C25 121.4(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23 119.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25 107.6 . . ?
C24 C25 C27 111.7(4) . . ?
C24 C25 C26 111.4(4) . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 110.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 107.3 . . ?
C5 C6 C7 111.4(4) . . ?
C5 C6 C8 114.1(4) . . ?
C7 C6 H6 107.3 . . ?
C8 C6 H6 107.3 . . ?
C8 C6 C7 109.0(4) . . ?
C35 C34 C33 122.5(5) . . ?
C35 C34 C40 118.8(5) . . ?
C40 C34 C33 118.7(5) . . ?
C17 C21 H21 119.6 . . ?
C22 C21 C17 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 110.5(5) . . ?
C15 C13 C12 112.7(5) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.5(5) . . ?
C14 C13 H13 107.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C34 C40 H40 119.5 . . ?
C39 C40 C34 120.9(5) . . ?
C39 C40 H40 119.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(5) . . ?
C37 C36 H36 119.3 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C9 H9 119.2 . . ?
C10 C9 C5 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C37 C39 117.8(5) . . ?
C36 C37 C38 121.2(6) . . ?
C39 C37 C38 120.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
O2 C41 C42 110.8(5) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C39 C37 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
O1 C33 C34 C35 179.4(5) . . . . ?
O1 C33 C34 C40 -4.7(7) . . . . ?
N1 C16 C17 C18 3.4(6) . . . . ?
N1 C16 C17 C21 -177.5(4) . . . . ?
N1 C16 C24 C23 178.1(4) . . . . ?
N1 C16 C24 C25 -2.4(6) . . . . ?
N2 C3 C2 N1 0.1(5) . . . . ?
N2 C4 C5 C6 2.2(6) . . . . ?
N2 C4 C5 C9 -176.2(4) . . . . ?
N2 C4 C12 C13 -5.1(6) . . . . ?
N2 C4 C12 C11 176.3(4) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C1 N1 C16 C17 81.5(5) . . . . ?
C1 N1 C16 C24 -96.6(5) . . . . ?
C1 N2 C3 C2 0.1(5) . . . . ?
C1 N2 C4 C5 -73.9(5) . . . . ?
C1 N2 C4 C12 108.0(5) . . . . ?
N4 C33 C34 C35 -9.7(7) . . . . ?
N4 C33 C34 C40 166.3(4) . . . . ?
C3 N2 C1 Au1 177.4(3) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C3 N2 C4 C5 100.3(5) . . . . ?
C3 N2 C4 C12 -77.8(5) . . . . ?
C2 N1 C1 Au1 -177.4(3) . . . . ?
C2 N1 C1 N2 0.4(5) . . . . ?
C2 N1 C16 C17 -84.3(5) . . . . ?
C2 N1 C16 C24 97.6(5) . . . . ?
C16 N1 C1 Au1 14.8(5) . . . . ?
C16 N1 C1 N2 -167.4(4) . . . . ?
C16 N1 C2 C3 167.0(4) . . . . ?
C16 C17 C18 C20 -120.4(5) . . . . ?
C16 C17 C18 C19 113.9(5) . . . . ?
C16 C17 C21 C22 -0.4(7) . . . . ?
C16 C24 C23 C22 -0.8(7) . . . . ?
C16 C24 C25 C27 122.0(5) . . . . ?
C16 C24 C25 C26 -113.6(5) . . . . ?
C28 N3 C29 C30 84.4(6) . . . . ?
C28 N3 C31 C32 88.6(5) . . . . ?
C28 N4 C33 O1 -107.9(6) . . . . ?
C28 N4 C33 C34 81.3(6) . . . . ?
C4 N2 C1 Au1 -7.7(6) . . . . ?
C4 N2 C1 N1 174.6(4) . . . . ?
C4 N2 C3 C2 -175.0(4) . . . . ?
C4 C5 C6 C7 -83.3(5) . . . . ?
C4 C5 C6 C8 152.8(4) . . . . ?
C4 C5 C9 C10 -0.8(7) . . . . ?
C4 C12 C13 C15 126.3(5) . . . . ?
C4 C12 C13 C14 -109.5(6) . . . . ?
C4 C12 C11 C10 0.5(7) . . . . ?
C17 C16 C24 C23 0.0(6) . . . . ?
C17 C16 C24 C25 179.6(4) . . . . ?
C17 C21 C22 C23 -0.4(7) . . . . ?
C5 C4 C12 C13 176.9(4) . . . . ?
C5 C4 C12 C11 -1.6(7) . . . . ?
C5 C9 C10 C11 -0.2(8) . . . . ?
C18 C17 C21 C22 178.7(4) . . . . ?
C29 N3 C28 Se1 10.0(6) . . . . ?
C29 N3 C28 N4 -167.2(4) . . . . ?
C29 N3 C31 C32 -95.6(5) . . . . ?
C12 C4 C5 C6 -179.8(4) . . . . ?
C12 C4 C5 C9 1.7(7) . . . . ?
C12 C11 C10 C9 0.3(8) . . . . ?
C31 N3 C28 Se1 -174.4(3) . . . . ?
C31 N3 C28 N4 8.3(7) . . . . ?
C31 N3 C29 C30 -91.2(5) . . . . ?
C33 N4 C28 Se1 6.9(7) . . . . ?
C33 N4 C28 N3 -175.8(5) . . . . ?
C33 C34 C35 C36 175.4(5) . . . . ?
C33 C34 C40 C39 -174.4(5) . . . . ?
C24 C16 C17 C18 -178.5(4) . . . . ?
C24 C16 C17 C21 0.6(6) . . . . ?
C24 C23 C22 C21 1.0(7) . . . . ?
C23 C24 C25 C27 -58.5(6) . . . . ?
C23 C24 C25 C26 65.9(6) . . . . ?
C25 C24 C23 C22 179.6(4) . . . . ?
C6 C5 C9 C10 -179.2(4) . . . . ?
C34 C35 C36 C37 -1.2(8) . . . . ?
C34 C40 C39 C37 -1.0(8) . . . . ?
C21 C17 C18 C20 60.6(6) . . . . ?
C21 C17 C18 C19 -65.2(6) . . . . ?
C13 C12 C11 C10 -178.0(5) . . . . ?
C35 C34 C40 C39 1.7(8) . . . . ?
C35 C36 C37 C39 1.9(9) . . . . ?
C35 C36 C37 C38 -177.3(6) . . . . ?
C40 C34 C35 C36 -0.5(7) . . . . ?
C36 C37 C39 C40 -0.8(9) . . . . ?
C11 C12 C13 C15 -55.3(7) . . . . ?
C11 C12 C13 C14 68.9(7) . . . . ?
C9 C5 C6 C7 95.1(5) . . . . ?
C9 C5 C6 C8 -28.9(6) . . . . ?
C38 C37 C39 C40 178.4(6) . . . . ?

_olex2_date_sample_data_collection 2018-05-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol, hexanes'
####################################################################### 
# 
# 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_11671sadabs
_database_code_depnum_ccdc_archive 'CCDC 1907635'
loop_
_audit_author_name
_audit_author_address
'Joerg Rust'
;Max-Planck-Institut fuer Kohlenforschung
Germany
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;


_audit_block_code                JK534
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C39 H50 Au N5 O3 Se'
_chemical_formula_sum            'C39 H50 Au N5 O3 Se'
_chemical_formula_weight         912.76
_chemical_properties_physical    'see paper'
_chemical_melting_point          ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   19.003(7)
_cell_length_b                   21.806(3)
_cell_length_c                   37.911(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.39(2)
_cell_angle_gamma                90
_cell_volume                     15705(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    440599


_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0999
_cell_measurement_theta_min      2.6042
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_T_max  0.82692
_exptl_absorpt_correction_T_min  0.53237

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  see paper'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0250
0.00 1.00 0.00 0.0250
2.00 0.00 1.00 0.1000
0.00 0.00 1.00 0.0600
0.00 0.00 -1.00 0.0600
-1.00 0.00 1.00 0.0800
-1.00 0.00 -3.00 0.0600

_exptl_crystal_description       plate
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            405585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.974
_diffrn_reflns_theta_min         2.599
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                38355
_reflns_number_total             58942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         6.693
_refine_diff_density_min         -3.646
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         58942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+103.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1355

_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.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.4880 and 0.8648 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=FVAR(1)
 Fixed Sof: H25A(0.5) H25(0.5) C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
 C27B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C26A(0.5) H26D(0.5) H26E(0.5)
 H26F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25A), C25(H25), C90(H90), C93(H93),
 C102(H102), C105(H105), C50(H50), C53(H53), C62(H62), C65(H65), C130(H130),
 C133(H133), C142(H142), C145(H145)
3.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C38(H38A,H38B), C116(H11D,H11E), C118(H11I,H11J), C76(H76A,
 H76B), C78(H78A,H78B), C158(H15D,H15E), C156(H15I,H15J)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C31(H31), C32(H32), C34(H34), C35(H35), C82(H82), C83(H83), C86(H86), C87(H87),
  C88(H88), C98(H98), C99(H99), C100(H100), C111(H111), C112(H112), C114(H114),
 C115(H115), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C58(H58),
 C59(H59), C60(H60), C71(H71), C72(H72), C74(H74), C75(H75), C122(H122),
 C123(H123), C126(H126), C127(H127), C128(H128), C138(H138), C139(H139),
 C140(H140), C151(H151), C152(H152), C154(H154), C155(H155)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26B(H26A,H26B,H26C),
 C27B(H27A,H27B,H27C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C), C94(H94A,H94B,H94C),
 C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C106(H10G,H10H,H10I), C107(H10J,
 H10K,H10L), C117(H11F,H11G,H11H), C119(H11K,H11L,H11M), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C132(H13A,H13B,H13C), C131(H13D,H13E,H13F),
 C135(H13G,H13H,H13I), C134(H13J,H13K,H13L), C143(H14D,H14E,H14F), C144(H14G,
 H14H,H14I), C146(H14J,H14K,H14L), C147(H14M,H14N,H14O), C159(H15F,H15G,H15H),
 C157(H15K,H15L,H15M), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 0.95718(2) 0.41415(2) 0.79336(2) 0.02186(4) Uani 1 1 d . . . . .
Se1 Se 0.89320(3) 0.33619(3) 0.82357(2) 0.03379(13) Uani 1 1 d . . . . .
O1 O 0.8227(3) 0.2152(2) 0.78405(14) 0.0514(13) Uani 1 1 d . . . . .
N1 N 1.0711(2) 0.5026(2) 0.77097(12) 0.0224(9) Uani 1 1 d . . . . .
N2 N 0.9719(2) 0.5257(2) 0.74623(12) 0.0241(9) Uani 1 1 d . . . . .
N3 N 0.9424(3) 0.2251(2) 0.79366(13) 0.0318(11) Uani 1 1 d . . . . .
N5 N 1.0008(3) 0.2517(2) 0.84398(13) 0.0355(12) Uani 1 1 d . . . . .
C1 C 1.0029(3) 0.4849(2) 0.76881(13) 0.0214(10) Uani 1 1 d . . . . .
C2 C 1.0836(3) 0.5529(2) 0.74983(15) 0.0267(11) Uani 1 1 d . . . . .
H2 H 1.127506 0.572844 0.746808 0.032 Uiso 1 1 calc R . . . .
C3 C 1.0212(3) 0.5681(2) 0.73429(15) 0.0272(11) Uani 1 1 d . . . . .
H3 H 1.012584 0.601081 0.718402 0.033 Uiso 1 1 calc R . . . .
C4 C 1.1253(3) 0.4673(2) 0.78868(14) 0.0210(10) Uani 1 1 d . . . . .
C5 C 1.1453(3) 0.4821(3) 0.82330(14) 0.0249(11) Uani 1 1 d . . . . .
C6 C 1.1969(3) 0.4458(3) 0.83931(15) 0.0271(11) Uani 1 1 d . . . . .
H6 H 1.211061 0.453816 0.863067 0.033 Uiso 1 1 calc R . . . .
C7 C 1.2283(3) 0.3979(3) 0.82126(15) 0.0291(12) Uani 1 1 d . . . . .
H7 H 1.263583 0.373719 0.832769 0.035 Uiso 1 1 calc R . . . .
C8 C 1.2088(3) 0.3854(3) 0.78706(16) 0.0300(12) Uani 1 1 d . . . . .
H8 H 1.231184 0.352908 0.774980 0.036 Uiso 1 1 calc R . . . .
C9 C 1.1571(3) 0.4193(2) 0.76976(16) 0.0269(11) Uani 1 1 d . . . . .
C10 C 1.1111(3) 0.5349(3) 0.84300(15) 0.0283(11) Uani 1 1 d . . . . .
H10 H 1.091941 0.564769 0.825233 0.034 Uiso 1 1 calc R . . . .
C11 C 1.0501(3) 0.5111(4) 0.8647(2) 0.051(2) Uani 1 1 d . . . . .
H11A H 1.025909 0.545820 0.875534 0.077 Uiso 1 1 calc GR . . . .
H11B H 1.068290 0.483638 0.883235 0.077 Uiso 1 1 calc GR . . . .
H11C H 1.016888 0.488717 0.849296 0.077 Uiso 1 1 calc GR . . . .
C12 C 1.1628(3) 0.5686(3) 0.86755(16) 0.0332(13) Uani 1 1 d . . . . .
H12A H 1.180391 0.540485 0.885879 0.050 Uiso 1 1 calc GR . . . .
H12B H 1.138842 0.603230 0.878598 0.050 Uiso 1 1 calc GR . . . .
H12C H 1.202336 0.583922 0.853946 0.050 Uiso 1 1 calc GR . . . .
C13 C 1.1341(3) 0.4041(3) 0.73188(15) 0.0286(11) Uani 1 1 d . . . . .
H13 H 1.099223 0.435718 0.723735 0.034 Uiso 1 1 calc R . . . .
C14 C 1.1971(4) 0.4062(3) 0.70733(16) 0.0382(14) Uani 1 1 d . . . . .
H14A H 1.181648 0.394750 0.683384 0.057 Uiso 1 1 calc GR . . . .
H14B H 1.233336 0.377461 0.715826 0.057 Uiso 1 1 calc GR . . . .
H14C H 1.216600 0.447845 0.707100 0.057 Uiso 1 1 calc GR . . . .
C15 C 1.0982(3) 0.3416(3) 0.73071(17) 0.0376(14) Uani 1 1 d . . . . .
H15A H 1.057017 0.342218 0.745764 0.056 Uiso 1 1 calc GR . . . .
H15B H 1.131295 0.310107 0.739225 0.056 Uiso 1 1 calc GR . . . .
H15C H 1.083244 0.332200 0.706383 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.8988(3) 0.5248(3) 0.73433(15) 0.0276(11) Uani 1 1 d . . . . .
C17 C 0.8781(3) 0.4807(3) 0.70929(16) 0.0321(12) Uani 1 1 d . . . . .
C18 C 0.8074(3) 0.4819(3) 0.69811(17) 0.0397(15) Uani 1 1 d . . . . .
H18 H 0.791055 0.452847 0.681129 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7613(3) 0.5241(4) 0.71113(18) 0.0437(16) Uani 1 1 d . . . . .
H19 H 0.713601 0.523746 0.703083 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7830(3) 0.5666(3) 0.73548(17) 0.0375(14) Uani 1 1 d . . . . .
H20 H 0.750491 0.595971 0.743867 0.045 Uiso 1 1 calc R . . . .
C21 C 0.8531(3) 0.5673(3) 0.74827(15) 0.0297(12) Uani 1 1 d . . . . .
C22 C 0.9285(3) 0.4345(3) 0.69380(17) 0.0383(14) Uani 1 1 d . . . . .
H22 H 0.969947 0.430705 0.710393 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8969(5) 0.3717(3) 0.6889(3) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.876190 0.358333 0.711049 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.933697 0.342788 0.682225 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.860260 0.373195 0.670296 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.9547(5) 0.4590(4) 0.6588(3) 0.078(3) Uani 1 1 d . . . . .
H24A H 0.914368 0.468953 0.643275 0.116 Uiso 1 1 calc GR . . . .
H24B H 0.983767 0.427803 0.647628 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.982845 0.496063 0.663114 0.116 Uiso 1 1 calc GR . . . .
C25 C 0.8771(3) 0.6120(3) 0.77666(17) 0.0360(14) Uani 1 1 d . . . . .
H25A H 0.929585 0.612379 0.779011 0.043 Uiso 0.5 1 calc R . P A 2
H25 H 0.927533 0.621702 0.772278 0.043 Uiso 0.5 1 calc R . P B 1
C26B C 0.8455(11) 0.5942(9) 0.8104(5) 0.068(5) Uiso 0.5 1 d . . P C 2
H26A H 0.794404 0.590190 0.807060 0.102 Uiso 0.5 1 calc GR . P C 2
H26B H 0.855907 0.625605 0.828230 0.102 Uiso 0.5 1 calc GR . P C 2
H26C H 0.865271 0.554812 0.818253 0.102 Uiso 0.5 1 calc GR . P C 2
C27B C 0.8489(10) 0.6769(8) 0.7660(5) 0.052(4) Uiso 0.5 1 d . . P C 2
H27A H 0.864600 0.687162 0.742292 0.078 Uiso 0.5 1 calc GR . P C 2
H27B H 0.867173 0.707460 0.782869 0.078 Uiso 0.5 1 calc GR . P C 2
H27C H 0.797367 0.676922 0.766218 0.078 Uiso 0.5 1 calc GR . P C 2
C28 C 0.9512(3) 0.2630(2) 0.81963(15) 0.0280(11) Uani 1 1 d . . . . .
C29 C 0.8824(3) 0.2204(3) 0.77336(17) 0.0329(13) Uani 1 1 d . . . . .
C30 C 0.8959(3) 0.2180(3) 0.73461(15) 0.0308(12) Uani 1 1 d . . . . .
C31 C 0.8399(4) 0.2183(3) 0.71046(19) 0.0407(15) Uani 1 1 d . . . . .
H31 H 0.792964 0.219427 0.718484 0.049 Uiso 1 1 calc R . . . .
C32 C 0.8527(4) 0.2171(3) 0.67407(19) 0.0502(19) Uani 1 1 d . . . . .
H32 H 0.815135 0.219583 0.657155 0.060 Uiso 1 1 calc R . . . .
C33 C 0.9211(4) 0.2120(3) 0.66378(18) 0.0471(17) Uani 1 1 d . . . . .
C34 C 0.9779(4) 0.2113(3) 0.68622(17) 0.0423(16) Uani 1 1 d . . . . .
H34 H 1.024455 0.208006 0.677846 0.051 Uiso 1 1 calc R . . . .
C35 C 0.9646(3) 0.2156(3) 0.72195(17) 0.0354(13) Uani 1 1 d . . . . .
H35 H 1.003170 0.216985 0.738343 0.042 Uiso 1 1 calc R . . . .
N4 N 0.9343(5) 0.2077(3) 0.62485(18) 0.0603(19) Uani 1 1 d . . . . .
O2 O 0.9916(4) 0.1827(3) 0.61632(16) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.8903(5) 0.2282(3) 0.60552(15) 0.090(3) Uani 1 1 d . . . . .
C36 C 1.0410(4) 0.1934(3) 0.84247(18) 0.0433(16) Uani 1 1 d . . . . .
H36A H 1.086521 0.198512 0.855409 0.052 Uiso 1 1 calc R . . . .
H36B H 1.051156 0.183846 0.817582 0.052 Uiso 1 1 calc R . . . .
C37 C 1.0004(5) 0.1398(3) 0.8586(2) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.955991 0.133780 0.845330 0.102 Uiso 1 1 calc GR . . . .
H37B H 0.990377 0.149118 0.883260 0.102 Uiso 1 1 calc GR . . . .
H37C H 1.028768 0.102411 0.857456 0.102 Uiso 1 1 calc GR . . . .
C38 C 1.0216(4) 0.2919(3) 0.87369(17) 0.0401(15) Uani 1 1 d . . . . .
H38A H 1.031928 0.266458 0.894836 0.048 Uiso 1 1 calc R . . . .
H38B H 0.982009 0.319494 0.879145 0.048 Uiso 1 1 calc R . . . .
C39 C 1.0854(4) 0.3297(3) 0.8655(2) 0.0459(17) Uani 1 1 d . . . . .
H39A H 1.076152 0.353388 0.843893 0.069 Uiso 1 1 calc GR . . . .
H39B H 1.125757 0.302538 0.862061 0.069 Uiso 1 1 calc GR . . . .
H39C H 1.095772 0.357740 0.885107 0.069 Uiso 1 1 calc GR . . . .
Au3 Au 0.80473(2) 0.57239(2) 0.52981(2) 0.02117(4) Uani 1 1 d . . . . .
Se3 Se 0.86605(3) 0.65441(2) 0.55949(2) 0.02611(11) Uani 1 1 d . . . . .
O7 O 0.9157(2) 0.81742(18) 0.54300(11) 0.0318(9) Uani 1 1 d . . . . .
N11 N 0.7815(2) 0.4595(2) 0.48280(12) 0.0228(9) Uani 1 1 d . . . . .
N12 N 0.6861(2) 0.49042(19) 0.50629(11) 0.0207(8) Uani 1 1 d . . . . .
N13 N 0.8098(2) 0.7719(2) 0.55079(14) 0.0302(11) Uani 1 1 d . . . . .
N14 N 0.7336(3) 0.7069(2) 0.57813(18) 0.0466(16) Uani 1 1 d . . . . .
C81 C 0.7557(2) 0.5034(2) 0.50472(13) 0.0196(9) Uani 1 1 d . . . . .
C82 C 0.7289(3) 0.4195(2) 0.47124(15) 0.0243(11) Uani 1 1 d . . . . .
H82 H 0.733975 0.385158 0.456070 0.029 Uiso 1 1 calc R . . . .
C83 C 0.6689(3) 0.4395(2) 0.48611(15) 0.0248(11) Uani 1 1 d . . . . .
H83 H 0.623483 0.421793 0.483192 0.030 Uiso 1 1 calc R . . . .
C84 C 0.8558(3) 0.4524(2) 0.47565(15) 0.0244(11) Uani 1 1 d . . . . .
C85 C 0.8818(3) 0.4776(3) 0.44487(16) 0.0278(12) Uani 1 1 d . . . . .
C86 C 0.9543(3) 0.4729(3) 0.43985(17) 0.0328(13) Uani 1 1 d . . . . .
H86 H 0.974414 0.490247 0.419450 0.039 Uiso 1 1 calc R . . . .
C87 C 0.9961(3) 0.4434(3) 0.46429(19) 0.0397(15) Uani 1 1 d . . . . .
H87 H 1.045388 0.441456 0.460768 0.048 Uiso 1 1 calc R . . . .
C88 C 0.9693(3) 0.4166(3) 0.49358(19) 0.0368(14) Uani 1 1 d . . . . .
H88 H 0.999728 0.395422 0.509648 0.044 Uiso 1 1 calc R . . . .
C89 C 0.8966(3) 0.4202(3) 0.50020(17) 0.0306(12) Uani 1 1 d . . . . .
C90 C 0.8363(3) 0.5124(3) 0.41892(15) 0.0296(12) Uani 1 1 d . . . . .
H90 H 0.786999 0.496963 0.421071 0.036 Uiso 1 1 calc R . . . .
C91 C 0.8360(4) 0.5803(3) 0.42745(19) 0.0437(16) Uani 1 1 d . . . . .
H91A H 0.816626 0.586606 0.450909 0.066 Uiso 1 1 calc GR . . . .
H91B H 0.806857 0.602124 0.409823 0.066 Uiso 1 1 calc GR . . . .
H91C H 0.884202 0.596174 0.427133 0.066 Uiso 1 1 calc GR . . . .
C92 C 0.8581(4) 0.5021(4) 0.38067(18) 0.0474(17) Uani 1 1 d . . . . .
H92A H 0.903441 0.522107 0.376846 0.071 Uiso 1 1 calc GR . . . .
H92B H 0.822334 0.519587 0.364549 0.071 Uiso 1 1 calc GR . . . .
H92C H 0.862411 0.458011 0.376179 0.071 Uiso 1 1 calc GR . . . .
C93 C 0.8673(3) 0.3890(3) 0.53200(18) 0.0393(15) Uani 1 1 d . . . . .
H93 H 0.815628 0.397919 0.532129 0.047 Uiso 1 1 calc R . . . .
C95 C 0.8759(4) 0.3194(3) 0.5291(2) 0.0491(18) Uani 1 1 d . . . . .
H95A H 0.851291 0.304745 0.507698 0.074 Uiso 1 1 calc GR . . . .
H95B H 0.855973 0.299674 0.549802 0.074 Uiso 1 1 calc GR . . . .
H95C H 0.926049 0.309283 0.527886 0.074 Uiso 1 1 calc GR . . . .
C94 C 0.8986(5) 0.4119(4) 0.5664(2) 0.061(2) Uani 1 1 d . . . . .
H94A H 0.949498 0.404545 0.566947 0.091 Uiso 1 1 calc GR . . . .
H94B H 0.877142 0.390096 0.586024 0.091 Uiso 1 1 calc GR . . . .
H94C H 0.889598 0.455974 0.568650 0.091 Uiso 1 1 calc GR . . . .
C96 C 0.6390(2) 0.5210(2) 0.52974(15) 0.0237(11) Uani 1 1 d . . . . .
C97 C 0.6392(3) 0.5014(3) 0.56502(15) 0.0269(11) Uani 1 1 d . . . . .
C98 C 0.5938(3) 0.5312(3) 0.58758(17) 0.0352(14) Uani 1 1 d . . . . .
H98 H 0.592607 0.519514 0.611697 0.042 Uiso 1 1 calc R . . . .
C99 C 0.5502(3) 0.5776(3) 0.57520(17) 0.0353(14) Uani 1 1 d . . . . .
H99 H 0.519073 0.597174 0.590893 0.042 Uiso 1 1 calc R . . . .
C100 C 0.5514(3) 0.5961(3) 0.54033(17) 0.0320(13) Uani 1 1 d . . . . .
H100 H 0.520903 0.628074 0.532462 0.038 Uiso 1 1 calc R . . . .
C101 C 0.5965(3) 0.5686(2) 0.51643(15) 0.0249(11) Uani 1 1 d . . . . .
C102 C 0.6858(3) 0.4494(3) 0.57867(15) 0.0305(12) Uani 1 1 d . . . . .
H102 H 0.717872 0.437637 0.559278 0.037 Uiso 1 1 calc R . . . .
C103 C 0.6419(4) 0.3935(3) 0.58722(19) 0.0428(16) Uani 1 1 d . . . . .
H10A H 0.609168 0.403709 0.605916 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.672927 0.360092 0.595212 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.615253 0.380474 0.566064 0.064 Uiso 1 1 calc GR . . . .
C104 C 0.7314(4) 0.4691(3) 0.61000(19) 0.0450(17) Uani 1 1 d . . . . .
H10D H 0.761490 0.503377 0.603083 0.067 Uiso 1 1 calc GR . . . .
H10E H 0.760962 0.434645 0.617873 0.067 Uiso 1 1 calc GR . . . .
H10F H 0.701404 0.482067 0.629282 0.067 Uiso 1 1 calc GR . . . .
C105 C 0.6007(3) 0.5905(2) 0.47896(15) 0.0265(11) Uani 1 1 d . . . . .
H105 H 0.630499 0.560937 0.465796 0.032 Uiso 1 1 calc R . . . .
C106 C 0.5281(3) 0.5924(3) 0.46081(18) 0.0382(14) Uani 1 1 d . . . . .
H10G H 0.508202 0.551003 0.459963 0.057 Uiso 1 1 calc GR . . . .
H10H H 0.532509 0.608154 0.436742 0.057 Uiso 1 1 calc GR . . . .
H10I H 0.497108 0.619413 0.474066 0.057 Uiso 1 1 calc GR . . . .
C107 C 0.6365(4) 0.6529(3) 0.4784(2) 0.0448(17) Uani 1 1 d . . . . .
H10J H 0.607509 0.682922 0.490639 0.067 Uiso 1 1 calc GR . . . .
H10K H 0.642279 0.665932 0.453874 0.067 Uiso 1 1 calc GR . . . .
H10L H 0.682776 0.650044 0.490235 0.067 Uiso 1 1 calc GR . . . .
C108 C 0.7956(3) 0.7176(2) 0.56253(16) 0.0281(12) Uani 1 1 d . . . . .
C109 C 0.8692(3) 0.7836(2) 0.53164(16) 0.0276(11) Uani 1 1 d . . . . .
C110 C 0.8710(3) 0.7616(2) 0.49442(15) 0.0258(11) Uani 1 1 d . . . . .
C111 C 0.9365(3) 0.7561(3) 0.47892(16) 0.0321(13) Uani 1 1 d . . . . .
H111 H 0.978066 0.764608 0.492471 0.039 Uiso 1 1 calc R . . . .
C112 C 0.9416(3) 0.7385(3) 0.44412(18) 0.0381(14) Uani 1 1 d . . . . .
H112 H 0.986362 0.733541 0.433846 0.046 Uiso 1 1 calc R . . . .
C113 C 0.8811(4) 0.7283(3) 0.42463(17) 0.0371(14) Uani 1 1 d . . . . .
C114 C 0.8151(4) 0.7344(3) 0.43912(18) 0.0396(15) Uani 1 1 d . . . . .
H114 H 0.773612 0.727877 0.425121 0.047 Uiso 1 1 calc R . . . .
C115 C 0.8109(3) 0.7500(3) 0.47428(17) 0.0343(13) Uani 1 1 d . . . . .
H115 H 0.766101 0.752869 0.484765 0.041 Uiso 1 1 calc R . . . .
N15 N 0.8868(4) 0.7112(3) 0.38751(18) 0.0542(16) Uani 1 1 d . . . . .
O8 O 0.8344(4) 0.7143(3) 0.36878(16) 0.083(2) Uani 1 1 d . . . . .
O9 O 0.9439(3) 0.6928(3) 0.37724(15) 0.0644(16) Uani 1 1 d . . . . .
C116 C 0.7203(4) 0.6528(3) 0.6000(2) 0.0455(18) Uani 1 1 d . . . . .
H11D H 0.733224 0.615761 0.586486 0.055 Uiso 1 1 calc R . . . .
H11E H 0.669231 0.650508 0.604300 0.055 Uiso 1 1 calc R . . . .
C117 C 0.7590(4) 0.6513(5) 0.6348(2) 0.070(3) Uani 1 1 d . . . . .
H11F H 0.809772 0.649186 0.630962 0.105 Uiso 1 1 calc GR . . . .
H11G H 0.744327 0.615198 0.648175 0.105 Uiso 1 1 calc GR . . . .
H11H H 0.748310 0.688506 0.648157 0.105 Uiso 1 1 calc GR . . . .
C118 C 0.6756(4) 0.7559(4) 0.5745(2) 0.056(2) Uani 1 1 d . . . . .
H11I H 0.681180 0.779996 0.552572 0.067 Uiso 1 1 calc R . . . .
H11J H 0.628415 0.736567 0.573822 0.067 Uiso 1 1 calc R . . . .
C119 C 0.6839(6) 0.7942(6) 0.6047(3) 0.092(4) Uani 1 1 d . . . . .
H11K H 0.650028 0.828066 0.603153 0.138 Uiso 1 1 calc GR . . . .
H11L H 0.731818 0.810725 0.605773 0.138 Uiso 1 1 calc GR . . . .
H11M H 0.675439 0.770137 0.626035 0.138 Uiso 1 1 calc GR . . . .
Au2 Au 0.53851(2) 0.56279(2) 0.70933(2) 0.02299(4) Uani 1 1 d . . . . .
Se2 Se 0.59744(3) 0.64620(3) 0.68146(2) 0.03154(13) Uani 1 1 d . . . . .
O4 O 0.6691(3) 0.7801(2) 0.70862(12) 0.0481(12) Uani 1 1 d . . . . .
N6 N 0.5191(2) 0.4479(2) 0.75381(12) 0.0225(9) Uani 1 1 d . . . . .
N7 N 0.4213(2) 0.4780(2) 0.73006(12) 0.0233(9) Uani 1 1 d . . . . .
N8 N 0.5514(3) 0.7589(2) 0.70832(14) 0.0349(12) Uani 1 1 d . . . . .
N9 N 0.4682(3) 0.7141(2) 0.67366(14) 0.0361(12) Uani 1 1 d . . . . .
C41 C 0.4910(3) 0.4915(2) 0.73247(14) 0.0232(10) Uani 1 1 d . . . . .
C42 C 0.4672(3) 0.4078(2) 0.76512(15) 0.0266(11) Uani 1 1 d . . . . .
H42 H 0.473711 0.373686 0.780415 0.032 Uiso 1 1 calc R . . . .
C43 C 0.4063(3) 0.4269(2) 0.75018(15) 0.0283(11) Uani 1 1 d . . . . .
H43 H 0.361275 0.408736 0.752901 0.034 Uiso 1 1 calc R . . . .
C44 C 0.5921(3) 0.4448(2) 0.76498(14) 0.0246(10) Uani 1 1 d . . . . .
C45 C 0.6158(3) 0.4840(3) 0.79213(14) 0.0269(11) Uani 1 1 d . . . . .
C46 C 0.6862(3) 0.4786(3) 0.80298(16) 0.0355(14) Uani 1 1 d . . . . .
H46 H 0.704331 0.504893 0.821019 0.043 Uiso 1 1 calc R . . . .
C47 C 0.7298(3) 0.4362(3) 0.78809(18) 0.0412(16) Uani 1 1 d . . . . .
H47 H 0.777408 0.433217 0.796136 0.049 Uiso 1 1 calc R . . . .
C48 C 0.7052(3) 0.3978(3) 0.76150(17) 0.0372(14) Uani 1 1 d . . . . .
H48 H 0.736307 0.368962 0.751414 0.045 Uiso 1 1 calc R . . . .
C49 C 0.6357(3) 0.4007(3) 0.74928(15) 0.0286(12) Uani 1 1 d . . . . .
C50 C 0.5680(3) 0.5293(3) 0.81014(17) 0.0369(14) Uani 1 1 d . . . . .
H50 H 0.521086 0.528228 0.797626 0.044 Uiso 1 1 calc R . . . .
C51 C 0.5967(4) 0.5942(3) 0.8077(2) 0.056(2) Uani 1 1 d . . . . .
H51A H 0.603329 0.604861 0.782880 0.084 Uiso 1 1 calc GR . . . .
H51B H 0.641946 0.596755 0.820574 0.084 Uiso 1 1 calc GR . . . .
H51C H 0.563304 0.622920 0.818057 0.084 Uiso 1 1 calc GR . . . .
C52 C 0.5573(4) 0.5115(4) 0.84839(19) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.525979 0.541272 0.859365 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.602844 0.511274 0.861087 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.536200 0.470572 0.849389 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.6088(3) 0.3606(3) 0.71951(17) 0.0377(14) Uani 1 1 d . . . . .
H53 H 0.558582 0.350474 0.724343 0.045 Uiso 1 1 calc R . . . .
C55 C 0.6097(4) 0.3939(3) 0.68454(18) 0.0497(18) Uani 1 1 d . . . . .
H55A H 0.584196 0.432783 0.686486 0.075 Uiso 1 1 calc GR . . . .
H55B H 0.586990 0.368440 0.666265 0.075 Uiso 1 1 calc GR . . . .
H55C H 0.658501 0.402101 0.678220 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.6485(5) 0.3000(3) 0.7164(2) 0.060(2) Uani 1 1 d . . . . .
H54A H 0.696037 0.307951 0.708011 0.090 Uiso 1 1 calc GR . . . .
H54B H 0.623409 0.273180 0.699554 0.090 Uiso 1 1 calc GR . . . .
H54C H 0.651512 0.279999 0.739496 0.090 Uiso 1 1 calc GR . . . .
C56 C 0.3697(3) 0.5153(2) 0.71140(14) 0.0227(10) Uani 1 1 d . . . . .
C57 C 0.3536(3) 0.5019(3) 0.67614(15) 0.0273(11) Uani 1 1 d . . . . .
C58 C 0.3031(3) 0.5392(3) 0.65904(16) 0.0332(13) Uani 1 1 d . . . . .
H58 H 0.291194 0.532047 0.634912 0.040 Uiso 1 1 calc R . . . .
C59 C 0.2709(3) 0.5860(3) 0.67673(17) 0.0340(13) Uani 1 1 d . . . . .
H59 H 0.236564 0.610384 0.664692 0.041 Uiso 1 1 calc R . . . .
C60 C 0.2873(3) 0.5981(3) 0.71153(16) 0.0319(12) Uani 1 1 d . . . . .
H60 H 0.264678 0.630916 0.723191 0.038 Uiso 1 1 calc R . . . .
C61 C 0.3377(3) 0.5619(2) 0.73010(15) 0.0256(11) Uani 1 1 d . . . . .
C62 C 0.3906(3) 0.4512(3) 0.65608(15) 0.0318(12) Uani 1 1 d . . . . .
H62 H 0.414329 0.423585 0.673766 0.038 Uiso 1 1 calc R . . . .
C63 C 0.3396(4) 0.4123(3) 0.63371(19) 0.0454(17) Uani 1 1 d . . . . .
H63A H 0.303935 0.394357 0.648878 0.068 Uiso 1 1 calc GR . . . .
H63B H 0.365582 0.379390 0.622175 0.068 Uiso 1 1 calc GR . . . .
H63C H 0.316476 0.438152 0.615745 0.068 Uiso 1 1 calc GR . . . .
C64 C 0.4473(3) 0.4784(4) 0.63272(18) 0.0464(18) Uani 1 1 d . . . . .
H64A H 0.424956 0.503169 0.614014 0.070 Uiso 1 1 calc GR . . . .
H64B H 0.474333 0.445160 0.622124 0.070 Uiso 1 1 calc GR . . . .
H64C H 0.478941 0.504301 0.647068 0.070 Uiso 1 1 calc GR . . . .
C65 C 0.3586(3) 0.5783(3) 0.76765(16) 0.0319(12) Uani 1 1 d . . . . .
H65 H 0.389940 0.545052 0.777124 0.038 Uiso 1 1 calc R . . . .
C66 C 0.4007(4) 0.6385(3) 0.76862(19) 0.0467(17) Uani 1 1 d . . . . .
H66A H 0.443620 0.633597 0.755097 0.070 Uiso 1 1 calc GR . . . .
H66B H 0.413312 0.648791 0.793134 0.070 Uiso 1 1 calc GR . . . .
H66C H 0.371958 0.671532 0.758261 0.070 Uiso 1 1 calc GR . . . .
C67 C 0.2946(4) 0.5821(3) 0.79105(18) 0.0439(16) Uani 1 1 d . . . . .
H67A H 0.270693 0.542319 0.791251 0.066 Uiso 1 1 calc GR . . . .
H67B H 0.262172 0.613499 0.781798 0.066 Uiso 1 1 calc GR . . . .
H67C H 0.309826 0.592999 0.815127 0.066 Uiso 1 1 calc GR . . . .
C68 C 0.5326(3) 0.7135(3) 0.68873(15) 0.0284(11) Uani 1 1 d . . . . .
C69 C 0.6165(3) 0.7661(3) 0.72425(16) 0.0320(12) Uani 1 1 d . . . . .
C70 C 0.6177(3) 0.7624(2) 0.76364(16) 0.0292(12) Uani 1 1 d . . . . .
C71 C 0.6824(3) 0.7615(3) 0.78132(17) 0.0337(13) Uani 1 1 d . . . . .
H71 H 0.724352 0.764669 0.768345 0.040 Uiso 1 1 calc R . . . .
C72 C 0.6864(3) 0.7560(3) 0.81751(19) 0.0461(18) Uani 1 1 d . . . . .
H72 H 0.730631 0.753666 0.829698 0.055 Uiso 1 1 calc R . . . .
C73 C 0.6248(4) 0.7541(3) 0.83529(18) 0.0438(17) Uani 1 1 d . . . . .
C74 C 0.5595(3) 0.7563(3) 0.81915(19) 0.0417(16) Uani 1 1 d . . . . .
H74 H 0.517947 0.756260 0.832555 0.050 Uiso 1 1 calc R . . . .
C75 C 0.5562(3) 0.7587(3) 0.78267(17) 0.0352(14) Uani 1 1 d . . . . .
H75 H 0.511852 0.757749 0.770607 0.042 Uiso 1 1 calc R . . . .
N10 N 0.6277(4) 0.7488(4) 0.87453(19) 0.070(2) Uani 1 1 d . . . . .
O6B O 0.6870(6) 0.7127(9) 0.8844(3) 0.049(4) Uiso 0.52(4) 1 d . . P D 2
O5 O 0.5775(4) 0.7652(3) 0.89084(16) 0.080(2) Uani 1 1 d . . . . .
C76 C 0.4364(4) 0.6641(3) 0.65261(18) 0.0418(15) Uani 1 1 d . . . . .
H76A H 0.471458 0.630967 0.650068 0.050 Uiso 1 1 calc R . . . .
H76B H 0.396063 0.647077 0.665461 0.050 Uiso 1 1 calc R . . . .
C77 C 0.4118(5) 0.6837(4) 0.6174(2) 0.060(2) Uani 1 1 d . . . . .
H77A H 0.396903 0.647683 0.603595 0.090 Uiso 1 1 calc GR . . . .
H77B H 0.450060 0.704583 0.605368 0.090 Uiso 1 1 calc GR . . . .
H77C H 0.371871 0.711787 0.619573 0.090 Uiso 1 1 calc GR . . . .
C78 C 0.4221(4) 0.7674(4) 0.68055(19) 0.0498(19) Uani 1 1 d . . . . .
H78A H 0.425905 0.778416 0.705858 0.060 Uiso 1 1 calc R . . . .
H78B H 0.372527 0.756057 0.675160 0.060 Uiso 1 1 calc R . . . .
C79 C 0.4417(5) 0.8227(4) 0.6584(2) 0.061(2) Uani 1 1 d . . . . .
H79A H 0.425689 0.816162 0.633955 0.091 Uiso 1 1 calc GR . . . .
H79B H 0.492895 0.828028 0.659290 0.091 Uiso 1 1 calc GR . . . .
H79C H 0.419114 0.859436 0.667810 0.091 Uiso 1 1 calc GR . . . .
Au4 Au 0.69591(2) 0.07054(2) 0.47519(2) 0.01780(4) Uani 1 1 d . . . . .
Se4 Se 0.63616(2) 0.15735(2) 0.44988(2) 0.02276(10) Uani 1 1 d . . . . .
O10 O 0.5897(2) 0.31919(18) 0.47005(12) 0.0341(9) Uani 1 1 d . . . . .
N16 N 0.8132(2) -0.01551(19) 0.49574(11) 0.0190(8) Uani 1 1 d . . . . .
N17 N 0.7176(2) -0.04505(18) 0.51946(11) 0.0179(8) Uani 1 1 d . . . . .
N18 N 0.6947(2) 0.2740(2) 0.45856(13) 0.0275(10) Uani 1 1 d . . . . .
N19 N 0.7690(2) 0.2093(2) 0.43036(12) 0.0247(9) Uani 1 1 d . . . . .
C121 C 0.7436(2) -0.0016(2) 0.49794(13) 0.0182(9) Uani 1 1 d . . . . .
C122 C 0.8300(2) -0.0668(2) 0.51529(14) 0.0219(10) Uani 1 1 d . . . . .
H122 H 0.875061 -0.085374 0.517784 0.026 Uiso 1 1 calc R . . . .
C123 C 0.7700(3) -0.0855(2) 0.53025(14) 0.0217(10) Uani 1 1 d . . . . .
H123 H 0.764639 -0.119948 0.545310 0.026 Uiso 1 1 calc R . . . .
C124 C 0.8598(2) 0.0154(2) 0.47200(14) 0.0219(10) Uani 1 1 d . . . . .
C125 C 0.9021(3) 0.0620(2) 0.48520(15) 0.0228(10) Uani 1 1 d . . . . .
C126 C 0.9479(3) 0.0903(3) 0.46166(16) 0.0292(12) Uani 1 1 d . . . . .
H126 H 0.978243 0.122280 0.469766 0.035 Uiso 1 1 calc R . . . .
C127 C 0.9491(3) 0.0721(3) 0.42695(17) 0.0320(13) Uani 1 1 d . . . . .
H127 H 0.980768 0.091240 0.411341 0.038 Uiso 1 1 calc R . . . .
C128 C 0.9049(3) 0.0263(3) 0.41453(16) 0.0296(12) Uani 1 1 d . . . . .
H128 H 0.905426 0.015220 0.390305 0.036 Uiso 1 1 calc R . . . .
C129 C 0.8594(3) -0.0038(2) 0.43696(14) 0.0235(10) Uani 1 1 d . . . . .
C130 C 0.8984(3) 0.0848(2) 0.52294(15) 0.0263(11) Uani 1 1 d . . . . .
H130 H 0.869384 0.055120 0.536537 0.032 Uiso 1 1 calc R . . . .
C132 C 0.8617(3) 0.1473(3) 0.52339(19) 0.0402(16) Uani 1 1 d . . . . .
H13A H 0.888535 0.176693 0.509554 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.858915 0.161831 0.547777 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.814045 0.143318 0.513129 0.060 Uiso 1 1 calc GR . . . .
C131 C 0.9718(3) 0.0884(3) 0.54071(17) 0.0345(13) Uani 1 1 d . . . . .
H13D H 0.992468 0.047254 0.542053 0.052 Uiso 1 1 calc GR . . . .
H13E H 0.967826 0.105158 0.564562 0.052 Uiso 1 1 calc GR . . . .
H13F H 1.002055 0.115117 0.526834 0.052 Uiso 1 1 calc GR . . . .
C133 C 0.8125(3) -0.0551(3) 0.42275(15) 0.0282(11) Uani 1 1 d . . . . .
H133 H 0.781640 -0.068787 0.442259 0.034 Uiso 1 1 calc R . . . .
C135 C 0.8557(3) -0.1098(3) 0.41142(17) 0.0352(13) Uani 1 1 d . . . . .
H13G H 0.890380 -0.096478 0.394316 0.053 Uiso 1 1 calc GR . . . .
H13H H 0.824543 -0.140601 0.400548 0.053 Uiso 1 1 calc GR . . . .
H13I H 0.880021 -0.127529 0.432085 0.053 Uiso 1 1 calc GR . . . .
C134 C 0.7648(3) -0.0319(3) 0.39250(17) 0.0392(15) Uani 1 1 d . . . . .
H13J H 0.736266 0.002380 0.400806 0.059 Uiso 1 1 calc GR . . . .
H13K H 0.733767 -0.065163 0.384312 0.059 Uiso 1 1 calc GR . . . .
H13L H 0.793779 -0.018105 0.372999 0.059 Uiso 1 1 calc GR . . . .
C136 C 0.6435(2) -0.0514(2) 0.52638(14) 0.0188(9) Uani 1 1 d . . . . .
C137 C 0.6009(3) -0.0812(2) 0.50139(14) 0.0209(10) Uani 1 1 d . . . . .
C138 C 0.5288(3) -0.0830(3) 0.50752(16) 0.0287(12) Uani 1 1 d . . . . .
H138 H 0.498127 -0.103141 0.491093 0.034 Uiso 1 1 calc R . . . .
C139 C 0.5014(3) -0.0559(3) 0.53706(16) 0.0301(12) Uani 1 1 d . . . . .
H139 H 0.452020 -0.056529 0.540426 0.036 Uiso 1 1 calc R . . . .
C140 C 0.5451(3) -0.0282(3) 0.56166(15) 0.0268(11) Uani 1 1 d . . . . .
H140 H 0.525403 -0.010626 0.582140 0.032 Uiso 1 1 calc R . . . .
C141 C 0.6179(2) -0.0251(2) 0.55720(14) 0.0210(10) Uani 1 1 d . . . . .
C142 C 0.6302(3) -0.1134(3) 0.46944(14) 0.0260(11) Uani 1 1 d . . . . .
H142 H 0.681902 -0.105131 0.469272 0.031 Uiso 1 1 calc R . . . .
C143 C 0.5986(4) -0.0897(3) 0.43505(17) 0.0462(17) Uani 1 1 d . . . . .
H14D H 0.605307 -0.045217 0.433731 0.069 Uiso 1 1 calc GR . . . .
H14E H 0.548218 -0.099163 0.433890 0.069 Uiso 1 1 calc GR . . . .
H14F H 0.621972 -0.109415 0.415260 0.069 Uiso 1 1 calc GR . . . .
C144 C 0.6203(4) -0.1827(3) 0.47239(18) 0.0378(14) Uani 1 1 d . . . . .
H14G H 0.569902 -0.192384 0.471571 0.057 Uiso 1 1 calc GR . . . .
H14H H 0.641193 -0.197122 0.494758 0.057 Uiso 1 1 calc GR . . . .
H14I H 0.643361 -0.202979 0.452720 0.057 Uiso 1 1 calc GR . . . .
C145 C 0.6641(3) 0.0070(3) 0.58409(14) 0.0247(11) Uani 1 1 d . . . . .
H145 H 0.713150 -0.008744 0.581454 0.030 Uiso 1 1 calc R . . . .
C146 C 0.6429(3) -0.0052(4) 0.62190(16) 0.0409(15) Uani 1 1 d . . . . .
H14J H 0.598634 0.016159 0.626501 0.061 Uiso 1 1 calc GR . . . .
H14K H 0.679787 0.009806 0.638201 0.061 Uiso 1 1 calc GR . . . .
H14L H 0.636453 -0.049358 0.625333 0.061 Uiso 1 1 calc GR . . . .
C147 C 0.6652(4) 0.0758(3) 0.57700(18) 0.0403(15) Uani 1 1 d . . . . .
H14M H 0.682633 0.083317 0.553262 0.061 Uiso 1 1 calc GR . . . .
H14N H 0.696271 0.095959 0.594444 0.061 Uiso 1 1 calc GR . . . .
H14O H 0.617468 0.092298 0.578719 0.061 Uiso 1 1 calc GR . . . .
C148 C 0.7083(3) 0.2197(2) 0.44681(15) 0.0243(11) Uani 1 1 d . . . . .
C149 C 0.6372(3) 0.2847(2) 0.47931(16) 0.0278(11) Uani 1 1 d . . . . .
C150 C 0.6380(3) 0.2604(2) 0.51635(16) 0.0273(11) Uani 1 1 d . . . . .
C151 C 0.5744(3) 0.2556(3) 0.53401(17) 0.0313(12) Uani 1 1 d . . . . .
H151 H 0.531440 0.265237 0.521968 0.038 Uiso 1 1 calc R . . . .
C152 C 0.5737(3) 0.2369(3) 0.56880(17) 0.0346(14) Uani 1 1 d . . . . .
H152 H 0.530432 0.232431 0.580561 0.042 Uiso 1 1 calc R . . . .
C153 C 0.6361(3) 0.2249(3) 0.58606(17) 0.0336(13) Uani 1 1 d . . . . .
C154 C 0.7000(3) 0.2295(3) 0.56980(16) 0.0323(13) Uani 1 1 d . . . . .
H154 H 0.742841 0.221294 0.582377 0.039 Uiso 1 1 calc R . . . .
C155 C 0.7000(3) 0.2466(3) 0.53453(16) 0.0309(12) Uani 1 1 d . . . . .
H155 H 0.743359 0.248747 0.522636 0.037 Uiso 1 1 calc R . . . .
N20 N 0.6361(3) 0.2068(3) 0.62354(16) 0.0461(15) Uani 1 1 d . . . . .
O12 O 0.5780(3) 0.1974(3) 0.63611(15) 0.0671(18) Uani 1 1 d . . . . .
O11 O 0.6915(3) 0.2009(3) 0.63942(14) 0.0582(14) Uani 1 1 d . . . . .
C158 C 0.7829(3) 0.1544(3) 0.40940(15) 0.0289(12) Uani 1 1 d . . . . .
H15D H 0.772302 0.117719 0.423705 0.035 Uiso 1 1 calc R . . . .
H15E H 0.833645 0.153230 0.404066 0.035 Uiso 1 1 calc R . . . .
C159 C 0.7409(4) 0.1512(4) 0.37529(18) 0.0486(18) Uani 1 1 d . . . . .
H15F H 0.750854 0.187411 0.360960 0.073 Uiso 1 1 calc GR . . . .
H15G H 0.690616 0.149853 0.380331 0.073 Uiso 1 1 calc GR . . . .
H15H H 0.753978 0.114110 0.362361 0.073 Uiso 1 1 calc GR . . . .
C156 C 0.8212(3) 0.2587(3) 0.42890(19) 0.0374(14) Uani 1 1 d . . . . .
H15I H 0.868866 0.240253 0.429088 0.045 Uiso 1 1 calc R . . . .
H15J H 0.817654 0.284215 0.450367 0.045 Uiso 1 1 calc R . . . .
C157 C 0.8131(5) 0.2991(4) 0.3971(2) 0.058(2) Uani 1 1 d . . . . .
H15K H 0.819576 0.274746 0.375741 0.087 Uiso 1 1 calc GR . . . .
H15L H 0.848403 0.331828 0.398346 0.087 Uiso 1 1 calc GR . . . .
H15M H 0.765859 0.317244 0.396534 0.087 Uiso 1 1 calc GR . . . .
C26A C 0.8746(7) 0.5810(6) 0.8141(3) 0.032(3) Uiso 0.5 1 d . . P C 1
H26D H 0.825608 0.572171 0.819829 0.048 Uiso 0.5 1 calc GR . P C 1
H26E H 0.895095 0.608817 0.831860 0.048 Uiso 0.5 1 calc GR . P C 1
H26F H 0.901535 0.542680 0.813927 0.048 Uiso 0.5 1 calc GR . P C 1
C27A C 0.8386(9) 0.6727(8) 0.7789(5) 0.048(4) Uiso 0.5 1 d . . P C 1
H27D H 0.840773 0.693864 0.756129 0.072 Uiso 0.5 1 calc GR . P C 1
H27E H 0.860941 0.698109 0.797287 0.072 Uiso 0.5 1 calc GR . P C 1
H27F H 0.789370 0.665277 0.784627 0.072 Uiso 0.5 1 calc GR . P C 1
O6A O 0.6789(7) 0.7411(10) 0.8905(4) 0.058(5) Uiso 0.48(4) 1 d . . P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Se1 2.3974(7) . ?
Au1 C1 2.010(5) . ?
Se1 C28 1.948(5) . ?
O1 C29 1.219(7) . ?
N1 C1 1.351(6) . ?
N1 C2 1.382(7) . ?
N1 C4 1.439(6) . ?
N2 C1 1.359(7) . ?
N2 C3 1.399(7) . ?
N2 C16 1.451(7) . ?
N3 C28 1.293(7) . ?
N3 C29 1.363(8) . ?
N5 C28 1.327(7) . ?
N5 C36 1.484(8) . ?
N5 C38 1.474(8) . ?
C2 C3 1.352(8) . ?
C4 C5 1.395(7) . ?
C4 C9 1.413(7) . ?
C5 C6 1.389(7) . ?
C5 C10 1.526(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.367(8) . ?
C8 C9 1.383(8) . ?
C9 C13 1.527(8) . ?
C10 C11 1.529(8) . ?
C10 C12 1.526(8) . ?
C13 C14 1.534(8) . ?
C13 C15 1.526(8) . ?
C16 C17 1.401(8) . ?
C16 C21 1.384(8) . ?
C17 C18 1.399(8) . ?
C17 C22 1.517(8) . ?
C18 C19 1.371(9) . ?
C19 C20 1.365(10) . ?
C20 C21 1.407(8) . ?
C21 C25 1.513(9) . ?
C22 C23 1.505(10) . ?
C22 C24 1.524(11) . ?
C25 C26B 1.48(2) . ?
C25 C27B 1.563(18) . ?
C25 C26A 1.574(14) . ?
C25 C27A 1.514(18) . ?
C29 C30 1.498(8) . ?
C30 C31 1.386(8) . ?
C30 C35 1.403(9) . ?
C31 C32 1.407(10) . ?
C32 C33 1.369(11) . ?
C33 C34 1.358(10) . ?
C33 N4 1.506(10) . ?
C34 C35 1.387(9) . ?
N4 O2 1.267(10) . ?
N4 O3 1.185(10) . ?
C36 C37 1.536(11) . ?
C38 C39 1.504(9) . ?
Au3 Se3 2.4000(7) . ?
Au3 C81 1.998(5) . ?
Se3 C108 1.927(5) . ?
O7 C109 1.222(7) . ?
N11 C81 1.367(6) . ?
N11 C82 1.389(7) . ?
N11 C84 1.453(6) . ?
N12 C81 1.356(6) . ?
N12 C83 1.383(7) . ?
N12 C96 1.440(6) . ?
N13 C108 1.295(7) . ?
N13 C109 1.381(7) . ?
N14 C108 1.351(7) . ?
N14 C116 1.467(8) . ?
N14 C118 1.539(10) . ?
C82 C83 1.356(7) . ?
C84 C85 1.392(8) . ?
C84 C89 1.387(8) . ?
C85 C86 1.398(7) . ?
C85 C90 1.500(8) . ?
C86 C87 1.367(9) . ?
C87 C88 1.364(9) . ?
C88 C89 1.412(8) . ?
C89 C93 1.503(9) . ?
C90 C91 1.517(9) . ?
C90 C92 1.534(8) . ?
C93 C95 1.532(10) . ?
C93 C94 1.506(11) . ?
C96 C97 1.404(8) . ?
C96 C101 1.401(7) . ?
C97 C98 1.391(8) . ?
C97 C102 1.521(8) . ?
C98 C99 1.383(9) . ?
C99 C100 1.382(9) . ?
C100 C101 1.398(7) . ?
C101 C105 1.503(8) . ?
C102 C103 1.516(9) . ?
C102 C104 1.516(9) . ?
C105 C106 1.526(8) . ?
C105 C107 1.522(8) . ?
C109 C110 1.491(8) . ?
C110 C111 1.395(7) . ?
C110 C115 1.382(8) . ?
C111 C112 1.380(9) . ?
C112 C113 1.371(9) . ?
C113 C114 1.387(9) . ?
C113 N15 1.462(9) . ?
C114 C115 1.380(9) . ?
N15 O8 1.211(9) . ?
N15 O9 1.228(9) . ?
C116 C117 1.496(12) . ?
C118 C119 1.424(13) . ?
Au2 Se2 2.3951(7) . ?
Au2 C41 2.009(5) . ?
Se2 C68 1.940(6) . ?
O4 C69 1.214(7) . ?
N6 C41 1.351(7) . ?
N6 C42 1.393(7) . ?
N6 C44 1.443(7) . ?
N7 C41 1.357(6) . ?
N7 C43 1.385(7) . ?
N7 C56 1.445(7) . ?
N8 C68 1.283(7) . ?
N8 C69 1.373(8) . ?
N9 C68 1.338(7) . ?
N9 C76 1.471(8) . ?
N9 C78 1.485(8) . ?
C42 C43 1.343(8) . ?
C44 C45 1.404(8) . ?
C44 C49 1.409(7) . ?
C45 C46 1.395(8) . ?
C45 C50 1.516(8) . ?
C46 C47 1.372(9) . ?
C47 C48 1.384(10) . ?
C48 C49 1.391(8) . ?
C49 C53 1.507(9) . ?
C50 C51 1.522(10) . ?
C50 C52 1.519(10) . ?
C53 C55 1.512(10) . ?
C53 C54 1.528(9) . ?
C56 C57 1.395(8) . ?
C56 C61 1.388(7) . ?
C57 C58 1.404(8) . ?
C57 C62 1.523(8) . ?
C58 C59 1.373(9) . ?
C59 C60 1.374(9) . ?
C60 C61 1.415(8) . ?
C61 C65 1.512(8) . ?
C62 C63 1.529(8) . ?
C62 C64 1.532(8) . ?
C65 C66 1.536(9) . ?
C65 C67 1.525(8) . ?
C69 C70 1.495(9) . ?
C70 C71 1.386(8) . ?
C70 C75 1.390(8) . ?
C71 C72 1.377(9) . ?
C72 C73 1.367(9) . ?
C73 C74 1.370(9) . ?
C73 N10 1.492(9) . ?
C74 C75 1.384(9) . ?
N10 O6B 1.417(17) . ?
N10 O5 1.203(10) . ?
N10 O6A 1.147(14) . ?
C76 C77 1.468(10) . ?
C78 C79 1.519(11) . ?
Au4 Se4 2.3960(6) . ?
Au4 C121 2.002(5) . ?
Se4 C148 1.936(5) . ?
O10 C149 1.220(7) . ?
N16 C121 1.360(6) . ?
N16 C122 1.375(6) . ?
N16 C124 1.445(6) . ?
N17 C121 1.352(6) . ?
N17 C123 1.385(6) . ?
N17 C136 1.445(6) . ?
N18 C148 1.294(7) . ?
N18 C149 1.381(7) . ?
N19 C148 1.344(7) . ?
N19 C158 1.465(7) . ?
N19 C156 1.466(7) . ?
C122 C123 1.350(7) . ?
C124 C125 1.381(7) . ?
C124 C129 1.392(7) . ?
C125 C126 1.406(7) . ?
C125 C130 1.518(8) . ?
C126 C127 1.375(9) . ?
C127 C128 1.381(9) . ?
C128 C129 1.391(7) . ?
C129 C133 1.522(8) . ?
C130 C132 1.532(8) . ?
C130 C131 1.538(8) . ?
C133 C135 1.515(8) . ?
C133 C134 1.530(8) . ?
C136 C137 1.393(7) . ?
C136 C141 1.399(7) . ?
C137 C138 1.395(7) . ?
C137 C142 1.517(7) . ?
C138 C139 1.379(8) . ?
C139 C140 1.374(8) . ?
C140 C141 1.399(7) . ?
C141 C145 1.503(7) . ?
C142 C143 1.512(8) . ?
C142 C144 1.526(8) . ?
C145 C146 1.522(8) . ?
C145 C147 1.524(8) . ?
C149 C150 1.500(8) . ?
C150 C151 1.400(7) . ?
C150 C155 1.383(8) . ?
C151 C152 1.381(9) . ?
C152 C153 1.365(9) . ?
C153 C154 1.380(8) . ?
C153 N20 1.475(8) . ?
C154 C155 1.388(9) . ?
N20 O12 1.229(7) . ?
N20 O11 1.207(8) . ?
C158 C159 1.505(9) . ?
C156 C157 1.498(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 Se1 174.50(14) . . ?
C28 Se1 Au1 104.48(17) . . ?
C1 N1 C2 111.7(4) . . ?
C1 N1 C4 123.3(4) . . ?
C2 N1 C4 124.3(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C16 125.7(4) . . ?
C3 N2 C16 123.5(4) . . ?
C28 N3 C29 124.6(5) . . ?
C28 N5 C36 119.4(5) . . ?
C28 N5 C38 126.5(5) . . ?
C38 N5 C36 114.2(5) . . ?
N1 C1 Au1 128.0(4) . . ?
N1 C1 N2 104.6(4) . . ?
N2 C1 Au1 127.4(4) . . ?
C3 C2 N1 106.6(5) . . ?
C2 C3 N2 106.5(5) . . ?
C5 C4 N1 119.4(4) . . ?
C5 C4 C9 122.6(5) . . ?
C9 C4 N1 118.0(5) . . ?
C4 C5 C10 121.7(5) . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 C10 121.4(5) . . ?
C5 C6 C7 121.3(5) . . ?
C8 C7 C6 120.4(5) . . ?
C7 C8 C9 121.1(5) . . ?
C4 C9 C13 121.5(5) . . ?
C8 C9 C4 117.6(5) . . ?
C8 C9 C13 120.9(5) . . ?
C5 C10 C11 110.2(5) . . ?
C5 C10 C12 112.8(5) . . ?
C12 C10 C11 108.7(5) . . ?
C9 C13 C14 110.8(5) . . ?
C15 C13 C9 109.8(5) . . ?
C15 C13 C14 111.3(5) . . ?
C17 C16 N2 118.1(5) . . ?
C21 C16 N2 118.5(5) . . ?
C21 C16 C17 123.4(5) . . ?
C16 C17 C22 123.3(5) . . ?
C18 C17 C16 116.4(6) . . ?
C18 C17 C22 120.3(6) . . ?
C19 C18 C17 121.4(6) . . ?
C20 C19 C18 121.0(6) . . ?
C19 C20 C21 120.6(6) . . ?
C16 C21 C20 117.2(6) . . ?
C16 C21 C25 121.5(5) . . ?
C20 C21 C25 121.2(5) . . ?
C17 C22 C24 109.1(6) . . ?
C23 C22 C17 113.5(6) . . ?
C23 C22 C24 110.5(6) . . ?
C21 C25 C27B 107.7(8) . . ?
C21 C25 C26A 110.5(6) . . ?
C26B C25 C21 108.9(9) . . ?
C26B C25 C27B 108.6(11) . . ?
C27A C25 C21 117.7(8) . . ?
C27A C25 C26A 107.5(9) . . ?
N3 C28 Se1 121.3(4) . . ?
N3 C28 N5 119.2(5) . . ?
N5 C28 Se1 119.5(4) . . ?
O1 C29 N3 126.2(6) . . ?
O1 C29 C30 120.4(6) . . ?
N3 C29 C30 113.3(5) . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 C35 118.7(6) . . ?
C35 C30 C29 121.3(5) . . ?
C30 C31 C32 119.9(7) . . ?
C33 C32 C31 117.9(6) . . ?
C32 C33 N4 117.8(7) . . ?
C34 C33 C32 124.6(7) . . ?
C34 C33 N4 117.6(7) . . ?
C33 C34 C35 116.7(7) . . ?
C34 C35 C30 122.0(6) . . ?
O2 N4 C33 116.2(7) . . ?
O3 N4 C33 116.8(8) . . ?
O3 N4 O2 127.0(8) . . ?
N5 C36 C37 111.8(6) . . ?
N5 C38 C39 111.8(5) . . ?
C81 Au3 Se3 178.75(14) . . ?
C108 Se3 Au3 103.34(17) . . ?
C81 N11 C82 111.5(4) . . ?
C81 N11 C84 123.5(4) . . ?
C82 N11 C84 124.6(4) . . ?
C81 N12 C83 111.2(4) . . ?
C81 N12 C96 123.5(4) . . ?
C83 N12 C96 124.8(4) . . ?
C108 N13 C109 122.0(5) . . ?
C108 N14 C116 123.3(5) . . ?
C108 N14 C118 118.1(5) . . ?
C116 N14 C118 118.5(5) . . ?
N11 C81 Au3 130.3(3) . . ?
N12 C81 Au3 125.5(4) . . ?
N12 C81 N11 104.1(4) . . ?
C83 C82 N11 105.8(5) . . ?
C82 C83 N12 107.4(4) . . ?
C85 C84 N11 118.8(5) . . ?
C89 C84 N11 117.3(5) . . ?
C89 C84 C85 123.9(5) . . ?
C84 C85 C86 117.2(5) . . ?
C84 C85 C90 122.6(5) . . ?
C86 C85 C90 120.1(5) . . ?
C87 C86 C85 120.1(6) . . ?
C88 C87 C86 122.0(5) . . ?
C87 C88 C89 120.5(6) . . ?
C84 C89 C88 116.2(5) . . ?
C84 C89 C93 123.7(5) . . ?
C88 C89 C93 120.1(5) . . ?
C85 C90 C91 111.1(5) . . ?
C85 C90 C92 112.4(5) . . ?
C91 C90 C92 110.3(5) . . ?
C89 C93 C95 110.4(6) . . ?
C89 C93 C94 113.5(6) . . ?
C94 C93 C95 110.5(6) . . ?
C97 C96 N12 117.4(5) . . ?
C101 C96 N12 118.8(5) . . ?
C101 C96 C97 123.8(5) . . ?
C96 C97 C102 122.6(5) . . ?
C98 C97 C96 117.1(5) . . ?
C98 C97 C102 120.3(5) . . ?
C99 C98 C97 120.6(6) . . ?
C100 C99 C98 120.9(5) . . ?
C99 C100 C101 121.3(5) . . ?
C96 C101 C105 122.2(5) . . ?
C100 C101 C96 116.2(5) . . ?
C100 C101 C105 121.5(5) . . ?
C103 C102 C97 110.7(5) . . ?
C103 C102 C104 111.6(5) . . ?
C104 C102 C97 111.8(5) . . ?
C101 C105 C106 111.5(5) . . ?
C101 C105 C107 109.4(5) . . ?
C107 C105 C106 111.6(5) . . ?
N13 C108 Se3 118.8(4) . . ?
N13 C108 N14 119.9(5) . . ?
N14 C108 Se3 121.1(4) . . ?
O7 C109 N13 121.4(5) . . ?
O7 C109 C110 119.6(5) . . ?
N13 C109 C110 118.4(5) . . ?
C111 C110 C109 117.9(5) . . ?
C115 C110 C109 122.9(5) . . ?
C115 C110 C111 119.1(6) . . ?
C112 C111 C110 120.7(6) . . ?
C113 C112 C111 118.9(6) . . ?
C112 C113 C114 121.7(6) . . ?
C112 C113 N15 118.6(6) . . ?
C114 C113 N15 119.6(6) . . ?
C115 C114 C113 118.7(6) . . ?
C114 C115 C110 120.8(6) . . ?
O8 N15 C113 118.0(7) . . ?
O8 N15 O9 123.5(7) . . ?
O9 N15 C113 118.4(7) . . ?
N14 C116 C117 115.4(6) . . ?
C119 C118 N14 105.6(8) . . ?
C41 Au2 Se2 178.67(15) . . ?
C68 Se2 Au2 101.91(17) . . ?
C41 N6 C42 110.7(4) . . ?
C41 N6 C44 125.0(4) . . ?
C42 N6 C44 124.2(4) . . ?
C41 N7 C43 110.6(4) . . ?
C41 N7 C56 124.1(4) . . ?
C43 N7 C56 125.1(4) . . ?
C68 N8 C69 125.3(5) . . ?
C68 N9 C76 125.8(5) . . ?
C68 N9 C78 118.0(5) . . ?
C76 N9 C78 116.0(5) . . ?
N6 C41 Au2 129.1(4) . . ?
N6 C41 N7 105.0(4) . . ?
N7 C41 Au2 125.9(4) . . ?
C43 C42 N6 106.6(5) . . ?
C42 C43 N7 107.1(5) . . ?
C45 C44 N6 118.4(5) . . ?
C45 C44 C49 122.9(5) . . ?
C49 C44 N6 118.6(5) . . ?
C44 C45 C50 122.8(5) . . ?
C46 C45 C44 117.0(5) . . ?
C46 C45 C50 120.2(5) . . ?
C47 C46 C45 121.3(6) . . ?
C46 C47 C48 120.7(6) . . ?
C47 C48 C49 121.1(6) . . ?
C44 C49 C53 121.3(5) . . ?
C48 C49 C44 116.9(6) . . ?
C48 C49 C53 121.7(5) . . ?
C45 C50 C51 111.1(6) . . ?
C45 C50 C52 111.1(6) . . ?
C52 C50 C51 110.6(6) . . ?
C49 C53 C55 111.5(5) . . ?
C49 C53 C54 113.6(6) . . ?
C55 C53 C54 109.3(6) . . ?
C57 C56 N7 118.8(5) . . ?
C61 C56 N7 117.5(5) . . ?
C61 C56 C57 123.7(5) . . ?
C56 C57 C58 116.9(5) . . ?
C56 C57 C62 122.5(5) . . ?
C58 C57 C62 120.6(5) . . ?
C59 C58 C57 120.9(6) . . ?
C58 C59 C60 121.2(6) . . ?
C59 C60 C61 120.4(5) . . ?
C56 C61 C60 117.0(5) . . ?
C56 C61 C65 123.1(5) . . ?
C60 C61 C65 119.7(5) . . ?
C57 C62 C63 112.7(5) . . ?
C57 C62 C64 110.3(5) . . ?
C63 C62 C64 109.9(5) . . ?
C61 C65 C66 110.5(5) . . ?
C61 C65 C67 111.4(5) . . ?
C67 C65 C66 111.2(5) . . ?
N8 C68 Se2 119.8(4) . . ?
N8 C68 N9 118.6(5) . . ?
N9 C68 Se2 121.6(4) . . ?
O4 C69 N8 123.9(6) . . ?
O4 C69 C70 120.5(6) . . ?
N8 C69 C70 115.2(5) . . ?
C71 C70 C69 118.4(6) . . ?
C71 C70 C75 119.6(6) . . ?
C75 C70 C69 121.9(5) . . ?
C72 C71 C70 120.7(6) . . ?
C73 C72 C71 117.8(6) . . ?
C72 C73 C74 123.8(6) . . ?
C72 C73 N10 118.9(6) . . ?
C74 C73 N10 117.4(6) . . ?
C73 C74 C75 117.8(6) . . ?
C74 C75 C70 120.2(6) . . ?
O6B N10 C73 108.4(8) . . ?
O5 N10 C73 118.6(7) . . ?
O5 N10 O6B 131.7(8) . . ?
O6A N10 C73 123.3(10) . . ?
O6A N10 O5 116.4(12) . . ?
C77 C76 N9 113.4(6) . . ?
N9 C78 C79 111.8(6) . . ?
C121 Au4 Se4 177.87(14) . . ?
C148 Se4 Au4 104.45(15) . . ?
C121 N16 C122 111.2(4) . . ?
C121 N16 C124 123.1(4) . . ?
C122 N16 C124 125.2(4) . . ?
C121 N17 C123 110.7(4) . . ?
C121 N17 C136 123.3(4) . . ?
C123 N17 C136 125.6(4) . . ?
C148 N18 C149 121.2(5) . . ?
C148 N19 C158 123.9(4) . . ?
C148 N19 C156 118.9(5) . . ?
C158 N19 C156 116.6(4) . . ?
N16 C121 Au4 125.4(3) . . ?
N17 C121 Au4 129.9(3) . . ?
N17 C121 N16 104.6(4) . . ?
C123 C122 N16 106.5(4) . . ?
C122 C123 N17 107.0(4) . . ?
C125 C124 N16 118.5(5) . . ?
C125 C124 C129 123.8(5) . . ?
C129 C124 N16 117.7(5) . . ?
C124 C125 C126 117.2(5) . . ?
C124 C125 C130 122.8(5) . . ?
C126 C125 C130 119.9(5) . . ?
C127 C126 C125 120.3(5) . . ?
C126 C127 C128 120.7(5) . . ?
C127 C128 C129 121.0(6) . . ?
C124 C129 C133 123.2(5) . . ?
C128 C129 C124 116.9(5) . . ?
C128 C129 C133 119.9(5) . . ?
C125 C130 C132 109.5(5) . . ?
C125 C130 C131 111.5(5) . . ?
C132 C130 C131 111.0(5) . . ?
C129 C133 C134 110.7(5) . . ?
C135 C133 C129 111.2(5) . . ?
C135 C133 C134 111.3(5) . . ?
C137 C136 N17 118.3(4) . . ?
C137 C136 C141 123.4(4) . . ?
C141 C136 N17 118.2(4) . . ?
C136 C137 C138 117.1(5) . . ?
C136 C137 C142 122.7(4) . . ?
C138 C137 C142 120.1(5) . . ?
C139 C138 C137 121.0(5) . . ?
C140 C139 C138 120.4(5) . . ?
C139 C140 C141 121.4(5) . . ?
C136 C141 C140 116.5(5) . . ?
C136 C141 C145 123.2(4) . . ?
C140 C141 C145 120.3(5) . . ?
C137 C142 C144 110.5(5) . . ?
C143 C142 C137 112.6(5) . . ?
C143 C142 C144 110.7(5) . . ?
C141 C145 C146 113.1(5) . . ?
C141 C145 C147 110.4(5) . . ?
C146 C145 C147 110.1(5) . . ?
N18 C148 Se4 118.3(4) . . ?
N18 C148 N19 119.7(5) . . ?
N19 C148 Se4 121.8(4) . . ?
O10 C149 N18 122.0(5) . . ?
O10 C149 C150 118.6(5) . . ?
N18 C149 C150 118.9(5) . . ?
C151 C150 C149 119.0(5) . . ?
C155 C150 C149 122.2(5) . . ?
C155 C150 C151 118.7(6) . . ?
C152 C151 C150 120.5(6) . . ?
C153 C152 C151 119.1(5) . . ?
C152 C153 C154 122.4(6) . . ?
C152 C153 N20 119.5(6) . . ?
C154 C153 N20 118.1(6) . . ?
C153 C154 C155 118.0(6) . . ?
C150 C155 C154 121.3(5) . . ?
O12 N20 C153 116.0(6) . . ?
O11 N20 C153 119.3(6) . . ?
O11 N20 O12 124.6(6) . . ?
N19 C158 C159 113.9(5) . . ?
N19 C156 C157 113.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_chemical_absolute_configuration rmad

_shelx_SHELXL_version_number     2016/6
