# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PFL3P80_2on
_database_code_depnum_ccdc_archive 'CCDC 2163608'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_PFL3P80_2on         
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From Au1            10.33 eA-3  
RESPONSE: The density peack has no chemical meaning
;
_vrf_PLAT972_PFL3P80_2on         
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Sb1R           -6.22 eA-3  
RESPONSE: The density peack has no chemical meaning
;
_vrf_PLAT973_PFL3P80_2on         
;
PROBLEM: Check Calcd Positive Resid. Density on      Sb1R       3.70 eA-3  
RESPONSE: ...
;
_vrf_PLAT097_PFL3P80_2on         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      10.95 eA-3  
RESPONSE: ...
;
_vrf_PLAT306_PFL3P80_2on         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check 
RESPONSE: The hydrogen atoms associated with the solvent waters could
not be located and so are omitted from the final refinement and structure
factor calculations. They are, however, included in the reported chemical
formula and derived values (e.g. formula weight, F(000), etc).
;
_vrf_PLAT342_PFL3P80_2on         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0235 Ang.  
RESPONSE: ...
;
_vrf_PLAT430_PFL3P80_2on         
;
PROBLEM: Short Inter D...A Contact  O1S      ..O2S      .       2.81 Ang.  
RESPONSE: ...
;
_vrf_PLAT976_PFL3P80_2on         
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From O1S            -1.94 eA-3  
RESPONSE: ...
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H44 Au N4 O4, F6 Sb, 2(O H2) '
_chemical_formula_sum            'C35 H48 Au F6 N4 O6 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         1053.49

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.63(4)
_cell_length_b                   12.52(5)
_cell_length_c                   15.71(6)
_cell_angle_alpha                76.35(10)
_cell_angle_beta                 72.58(7)
_cell_angle_gamma                65.54(8)
_cell_volume                     1970.(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9316
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      28.2741
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036

_exptl_absorpt_coefficient_mu    4.480
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
The data was of poor quality because the crystals have mosaic structure
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            86475
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             9804
_reflns_number_gt                8205
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2361
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         9804
_refine_ls_number_parameters     478
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+72.0617P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         10.949
_refine_diff_density_min         -6.868
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.49581(4) 0.35917(4) 0.64604(3) 0.03076(15) Uani d . . . 1 . .
O O37 0.6705(9) 0.3225(8) 0.5568(6) 0.045(2) Uani d . . . 1 . .
O O39 0.6393(10) 0.5118(8) 0.5094(7) 0.049(2) Uani d . . . 1 . .
O O41 0.5391(7) 0.4494(7) 0.7132(6) 0.0306(16) Uani d . . . 1 . .
O O43 0.3752(9) 0.6070(11) 0.6728(9) 0.059(3) Uani d . . . 1 . .
N N2 0.4464(10) 0.2645(8) 0.5822(6) 0.0305(19) Uani d . . . 1 . .
N N10 0.2534(8) 0.3937(7) 0.8132(6) 0.0204(15) Uani d . . . 1 . .
N N11 0.1523(8) 0.3589(7) 0.8390(6) 0.0233(16) Uani d . . . 1 . .
N N12 0.1638(8) 0.3054(8) 0.7708(6) 0.0252(17) Uani d . . . 1 . .
C C3 0.5168(16) 0.2231(13) 0.5047(10) 0.052(4) Uani d . . . 1 . .
H H3 0.598946 0.22979 0.479112 0.063 Uiso calc U . R 1 . .
C C4 0.4708(19) 0.1702(15) 0.4612(10) 0.061(5) Uani d . . . 1 . .
H H4 0.52026 0.143013 0.404961 0.073 Uiso calc U . R 1 . .
C C5 0.3552(17) 0.1571(14) 0.4987(10) 0.053(4) Uani d . . . 1 . .
H H5 0.324987 0.118825 0.469521 0.064 Uiso calc U . R 1 . .
C C6 0.2803(13) 0.2003(13) 0.5806(9) 0.041(3) Uani d . . . 1 . .
H H6 0.19863 0.192895 0.607333 0.05 Uiso calc U . R 1 . .
C C7 0.3290(11) 0.2535(10) 0.6207(7) 0.030(2) Uani d . . . 1 . .
C C8 0.2701(10) 0.3050(9) 0.7048(7) 0.0237(19) Uani d . . . 1 . .
C C9 0.3291(9) 0.3635(8) 0.7318(6) 0.0194(17) Uani d . . . 1 . .
C C13 0.2680(9) 0.4549(9) 0.8761(7) 0.0224(18) Uani d . . . 1 . .
C C14 0.3649(10) 0.3916(8) 0.9226(7) 0.026(2) Uani d . . . 1 . .
C C15 0.3740(13) 0.4500(13) 0.9842(9) 0.042(3) Uani d . . . 1 . .
H H15 0.440353 0.411171 1.016841 0.051 Uiso calc U . R 1 . .
C C16 0.2888(14) 0.5627(14) 0.9986(10) 0.048(3) Uani d . . . 1 . .
H H16 0.295153 0.599757 1.042378 0.058 Uiso calc U . R 1 . .
C C17 0.1937(13) 0.6230(11) 0.9501(9) 0.040(3) Uani d . . . 1 . .
H H17 0.136706 0.701614 0.960119 0.048 Uiso calc U . R 1 . .
C C18 0.1802(11) 0.5699(10) 0.8863(8) 0.030(2) Uani d . . . 1 . .
C C19 0.4538(11) 0.2640(11) 0.9113(8) 0.035(2) Uani d . . . 1 . .
H H19 0.453901 0.247448 0.851978 0.042 Uiso calc U . R 1 . .
C C20 0.5935(14) 0.2401(15) 0.9127(13) 0.057(4) Uani d . . . 1 . .
H H20A 0.649468 0.160156 0.89775 0.085 Uiso calc U . R 1 . .
H H20B 0.596589 0.246854 0.972739 0.085 Uiso calc U . R 1 . .
H H20C 0.623696 0.298042 0.868361 0.085 Uiso calc U . R 1 . .
C C21 0.4019(18) 0.1814(15) 0.9854(14) 0.070(5) Uani d . . . 1 . .
H H21A 0.366378 0.216232 1.041778 0.105 Uiso calc U . R 1 . .
H H21B 0.472419 0.104878 0.993234 0.105 Uiso calc U . R 1 . .
H H21C 0.333342 0.169891 0.968802 0.105 Uiso calc U . R 1 . .
C C22 0.0720(11) 0.6351(9) 0.8380(8) 0.031(2) Uani d . . . 1 . .
H H22 0.085218 0.588584 0.789786 0.038 Uiso calc U . R 1 . .
C C23 0.0698(13) 0.7595(11) 0.7933(11) 0.046(3) Uani d . . . 1 . .
H H23A 0.05368 0.807509 0.839754 0.07 Uiso calc U . R 1 . .
H H23B 0.000815 0.797342 0.760104 0.07 Uiso calc U . R 1 . .
H H23C 0.153634 0.752627 0.751712 0.07 Uiso calc U . R 1 . .
C C24 -0.0588(12) 0.6441(12) 0.9040(10) 0.044(3) Uani d . . . 1 . .
H H24A -0.070032 0.683182 0.954724 0.067 Uiso calc U . R 1 . .
H H24B -0.06015 0.56448 0.926332 0.067 Uiso calc U . R 1 . .
H H24C -0.129489 0.690227 0.873032 0.067 Uiso calc U . R 1 . .
C C25 0.0699(11) 0.2545(11) 0.7753(8) 0.036(3) Uani d . . . 1 . .
C C26 -0.0334(13) 0.3242(15) 0.7340(10) 0.048(4) Uani d . . . 1 . .
C C27 -0.1160(17) 0.268(2) 0.7349(15) 0.079(7) Uani d . . . 1 . .
H H27 -0.188921 0.31093 0.708875 0.095 Uiso calc U . R 1 . .
C C28 -0.0938(19) 0.153(2) 0.7724(18) 0.086(6) Uani d U . . 1 . .
H H28 -0.150411 0.116993 0.770706 0.103 Uiso calc U . R 1 . .
C C29 0.0076(17) 0.0899(17) 0.8119(18) 0.090(9) Uani d . . . 1 . .
H H29 0.019361 0.010461 0.83792 0.109 Uiso calc U . R 1 . .
C C30 0.0958(13) 0.1375(13) 0.8159(12) 0.056(5) Uani d . . . 1 . .
C C31 -0.0584(14) 0.4499(19) 0.6961(11) 0.061(5) Uani d . . . 1 . .
H H31 0.025899 0.461662 0.680341 0.073 Uiso calc U . R 1 . .
C C32 -0.150(3) 0.529(2) 0.7654(17) 0.101(9) Uani d . . . 1 . .
H H32A -0.144199 0.607445 0.747696 0.151 Uiso calc U . R 1 . .
H H32B -0.126813 0.495147 0.823727 0.151 Uiso calc U . R 1 . .
H H32C -0.238764 0.536177 0.770312 0.151 Uiso calc U . R 1 . .
C C33 -0.111(3) 0.487(3) 0.6105(16) 0.121(12) Uani d . . . 1 . .
H H33A -0.194615 0.479022 0.624327 0.182 Uiso calc U . R 1 . .
H H33B -0.049278 0.43713 0.564631 0.182 Uiso calc U . R 1 . .
H H33C -0.121389 0.570216 0.587984 0.182 Uiso calc U . R 1 . .
C C34 0.2093(15) 0.0660(12) 0.8583(14) 0.067(6) Uani d . . . 1 . .
H H34 0.268791 0.110655 0.840434 0.08 Uiso calc U . R 1 . .
C C35 0.163(2) 0.055(2) 0.9627(17) 0.090(7) Uani d . . . 1 . .
H H35A 0.237656 0.025486 0.989702 0.136 Uiso calc U . R 1 . .
H H35B 0.116263 0.000706 0.983382 0.136 Uiso calc U . R 1 . .
H H35C 0.10426 0.133481 0.980553 0.136 Uiso calc U . R 1 . .
C C36 0.287(2) -0.0560(17) 0.826(2) 0.102(9) Uani d . . . 1 . .
H H36A 0.237165 -0.107166 0.851675 0.154 Uiso calc U . R 1 . .
H H36B 0.369378 -0.091573 0.845359 0.154 Uiso calc U . R 1 . .
H H36C 0.305234 -0.047082 0.760157 0.154 Uiso calc U . R 1 . .
C C38 0.7029(13) 0.4075(12) 0.5073(9) 0.040(3) Uani d . . . 1 . .
C C40 0.8324(14) 0.3625(15) 0.4415(11) 0.051(4) Uani d . . . 1 . .
H H40A 0.898053 0.306968 0.474405 0.077 Uiso calc U . R 1 . .
H H40B 0.858073 0.42932 0.409434 0.077 Uiso calc U . R 1 . .
H H40C 0.824867 0.322147 0.398251 0.077 Uiso calc U . R 1 . .
C C42 0.4627(12) 0.5621(11) 0.7109(10) 0.039(3) Uani d . . . 1 . .
C C44 0.4960(16) 0.6294(14) 0.7615(14) 0.059(4) Uani d . . . 1 . .
H H44A 0.525851 0.577915 0.814362 0.089 Uiso calc U . R 1 . .
H H44B 0.419011 0.698355 0.780838 0.089 Uiso calc U . R 1 . .
H H44C 0.564988 0.655839 0.722224 0.089 Uiso calc U . R 1 . .
Sb Sb1R 0.65439(10) -0.03330(10) 0.73363(7) 0.0563(3) Uani d . . . 1 . .
F F2R 0.5010(10) 0.0559(13) 0.8043(15) 0.145(9) Uani d . . . 1 . .
F F3R 0.6220(14) -0.1743(12) 0.7846(14) 0.119(6) Uani d . . . 1 . .
F F4R 0.8064(17) -0.1234(16) 0.6625(10) 0.153(9) Uani d . . . 1 . .
F F5R 0.6831(13) 0.1044(13) 0.6914(10) 0.116(6) Uani d . . . 1 . .
F F6R 0.7425(14) -0.0592(10) 0.8219(8) 0.081(3) Uani d . . . 1 . .
F F7R 0.554(2) -0.0098(14) 0.6551(14) 0.166(10) Uani d . . . 1 . .
O O1S 0.2245(12) -0.0681(11) 0.6421(8) 0.061(3) Uiso d . . . 1 . .
O O2S 1.0406(18) 0.1007(16) 0.5482(13) 0.101(5) Uiso 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C9 . 1.991(11) ?
Au1 O41 . 1.998(9) ?
Au1 O37 . 2.032(10) ?
Au1 N2 . 2.052(11) ?
O37 C38 . 1.284(16) ?
O39 C38 . 1.207(17) ?
O41 C42 . 1.319(16) ?
O43 C42 . 1.200(18) ?
N2 C3 . 1.331(15) ?
N2 C7 . 1.368(15) ?
N10 N11 . 1.339(12) ?
N10 C9 . 1.353(13) ?
N10 C13 . 1.469(13) ?
N11 N12 . 1.340(12) ?
N12 C8 . 1.354(13) ?
N12 C25 . 1.454(13) ?
C3 C4 . 1.38(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.36(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.405(18) ?
C5 H5 . 0.95 ?
C6 C7 . 1.374(16) ?
C6 H6 . 0.95 ?
C7 C8 . 1.458(15) ?
C8 C9 . 1.386(13) ?
C13 C14 . 1.383(14) ?
C13 C18 . 1.391(15) ?
C14 C15 . 1.394(17) ?
C14 C19 . 1.519(16) ?
C15 C16 . 1.37(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.39(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.403(16) ?
C17 H17 . 0.95 ?
C18 C22 . 1.502(17) ?
C19 C21 . 1.52(2) ?
C19 C20 . 1.532(19) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C24 . 1.540(17) ?
C22 C23 . 1.543(17) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C30 . 1.40(2) ?
C25 C26 . 1.40(2) ?
C26 C27 . 1.401(18) ?
C26 C31 . 1.48(3) ?
C27 C28 . 1.37(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.36(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.41(2) ?
C29 H29 . 0.95 ?
C30 C34 . 1.50(3) ?
C31 C32 . 1.50(3) ?
C31 C33 . 1.53(3) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C36 . 1.53(2) ?
C34 C35 . 1.56(3) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C38 C40 . 1.514(19) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C42 C44 . 1.505(19) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
Sb1R F5R . 1.824(17) ?
Sb1R F7R . 1.839(15) ?
Sb1R F4R . 1.846(13) ?
Sb1R F2R . 1.847(12) ?
Sb1R F6R . 1.855(12) ?
Sb1R F3R . 1.899(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 Au1 O41 . . 96.2(4) ?
C9 Au1 O37 . . 168.9(4) ?
O41 Au1 O37 . . 92.5(5) ?
C9 Au1 N2 . . 81.6(4) ?
O41 Au1 N2 . . 177.5(3) ?
O37 Au1 N2 . . 89.6(5) ?
C38 O37 Au1 . . 119.7(9) ?
C42 O41 Au1 . . 113.3(8) ?
C3 N2 C7 . . 120.5(11) ?
C3 N2 Au1 . . 123.7(9) ?
C7 N2 Au1 . . 115.6(7) ?
N11 N10 C9 . . 113.1(8) ?
N11 N10 C13 . . 117.0(8) ?
C9 N10 C13 . . 129.9(8) ?
N10 N11 N12 . . 104.2(8) ?
N11 N12 C8 . . 111.5(8) ?
N11 N12 C25 . . 120.0(8) ?
C8 N12 C25 . . 128.5(9) ?
N2 C3 C4 . . 120.3(13) ?
N2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.2(12) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.0(13) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C7 C6 C5 . . 117.8(12) ?
C7 C6 H6 . . 121.1 ?
C5 C6 H6 . . 121.1 ?
N2 C7 C6 . . 121.2(10) ?
N2 C7 C8 . . 110.7(9) ?
C6 C7 C8 . . 128.1(10) ?
N12 C8 C9 . . 106.8(9) ?
N12 C8 C7 . . 133.0(9) ?
C9 C8 C7 . . 120.2(9) ?
N10 C9 C8 . . 104.4(8) ?
N10 C9 Au1 . . 143.5(7) ?
C8 C9 Au1 . . 111.7(7) ?
C14 C13 C18 . . 125.6(10) ?
C14 C13 N10 . . 117.1(9) ?
C18 C13 N10 . . 117.2(9) ?
C13 C14 C15 . . 116.1(10) ?
C13 C14 C19 . . 122.9(10) ?
C15 C14 C19 . . 121.0(10) ?
C16 C15 C14 . . 121.1(12) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C15 C16 C17 . . 120.8(11) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.0(11) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C13 C18 C17 . . 115.4(11) ?
C13 C18 C22 . . 124.7(10) ?
C17 C18 C22 . . 119.8(10) ?
C14 C19 C21 . . 109.6(11) ?
C14 C19 C20 . . 112.1(11) ?
C21 C19 C20 . . 109.9(13) ?
C14 C19 H19 . . 108.4 ?
C21 C19 H19 . . 108.4 ?
C20 C19 H19 . . 108.4 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 C24 . . 109.7(11) ?
C18 C22 C23 . . 112.1(10) ?
C24 C22 C23 . . 110.3(10) ?
C18 C22 H22 . . 108.2 ?
C24 C22 H22 . . 108.2 ?
C23 C22 H22 . . 108.2 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C30 C25 C26 . . 126.1(12) ?
C30 C25 N12 . . 116.5(12) ?
C26 C25 N12 . . 117.2(12) ?
C25 C26 C27 . . 114.9(17) ?
C25 C26 C31 . . 123.0(11) ?
C27 C26 C31 . . 122.0(17) ?
C28 C27 C26 . . 121.(2) ?
C28 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C29 C28 C27 . . 121.1(15) ?
C29 C28 H28 . . 119.4 ?
C27 C28 H28 . . 119.4 ?
C28 C29 C30 . . 122.4(19) ?
C28 C29 H29 . . 118.8 ?
C30 C29 H29 . . 118.8 ?
C25 C30 C29 . . 114.1(18) ?
C25 C30 C34 . . 123.9(12) ?
C29 C30 C34 . . 122.0(16) ?
C26 C31 C32 . . 110.2(15) ?
C26 C31 C33 . . 114.(2) ?
C32 C31 C33 . . 109.6(19) ?
C26 C31 H31 . . 107.6 ?
C32 C31 H31 . . 107.6 ?
C33 C31 H31 . . 107.6 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C30 C34 C36 . . 113.0(19) ?
C30 C34 C35 . . 109.9(14) ?
C36 C34 C35 . . 111.6(18) ?
C30 C34 H34 . . 107.4 ?
C36 C34 H34 . . 107.4 ?
C35 C34 H34 . . 107.4 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O39 C38 O37 . . 125.8(13) ?
O39 C38 C40 . . 122.3(12) ?
O37 C38 C40 . . 111.9(12) ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O43 C42 O41 . . 124.0(12) ?
O43 C42 C44 . . 123.0(13) ?
O41 C42 C44 . . 113.0(13) ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
F5R Sb1R F7R . . 95.1(9) ?
F5R Sb1R F4R . . 94.2(9) ?
F7R Sb1R F4R . . 94.6(10) ?
F5R Sb1R F2R . . 86.3(7) ?
F7R Sb1R F2R . . 84.8(9) ?
F4R Sb1R F2R . . 179.2(9) ?
F5R Sb1R F6R . . 88.4(6) ?
F7R Sb1R F6R . . 174.4(10) ?
F4R Sb1R F6R . . 89.6(8) ?
F2R Sb1R F6R . . 90.9(8) ?
F5R Sb1R F3R . . 176.6(8) ?
F7R Sb1R F3R . . 87.2(9) ?
F4R Sb1R F3R . . 88.1(9) ?
F2R Sb1R F3R . . 91.4(8) ?
F6R Sb1R F3R . . 89.2(6) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N10 N11 N12 . . . . -0.6(11) ?
C13 N10 N11 N12 . . . . -179.2(8) ?
N10 N11 N12 C8 . . . . 1.0(11) ?
N10 N11 N12 C25 . . . . 179.5(10) ?
C7 N2 C3 C4 . . . . 1.(2) ?
Au1 N2 C3 C4 . . . . -173.6(13) ?
N2 C3 C4 C5 . . . . -2.(3) ?
C3 C4 C5 C6 . . . . 2.(3) ?
C4 C5 C6 C7 . . . . -1.(2) ?
C3 N2 C7 C6 . . . . -0.4(19) ?
Au1 N2 C7 C6 . . . . 174.8(10) ?
C3 N2 C7 C8 . . . . 179.9(12) ?
Au1 N2 C7 C8 . . . . -4.9(12) ?
C5 C6 C7 N2 . . . . 0.(2) ?
C5 C6 C7 C8 . . . . 179.8(13) ?
N11 N12 C8 C9 . . . . -1.0(12) ?
C25 N12 C8 C9 . . . . -179.4(11) ?
N11 N12 C8 C7 . . . . 176.1(11) ?
C25 N12 C8 C7 . . . . -2.(2) ?
N2 C7 C8 N12 . . . . -172.1(11) ?
C6 C7 C8 N12 . . . . 8.(2) ?
N2 C7 C8 C9 . . . . 4.7(15) ?
C6 C7 C8 C9 . . . . -175.0(12) ?
N11 N10 C9 C8 . . . . 0.0(11) ?
C13 N10 C9 C8 . . . . 178.4(9) ?
N11 N10 C9 Au1 . . . . -171.9(9) ?
C13 N10 C9 Au1 . . . . 6.5(18) ?
N12 C8 C9 N10 . . . . 0.6(11) ?
C7 C8 C9 N10 . . . . -176.9(9) ?
N12 C8 C9 Au1 . . . . 175.4(7) ?
C7 C8 C9 Au1 . . . . -2.1(12) ?
N11 N10 C13 C14 . . . . 105.4(10) ?
C9 N10 C13 C14 . . . . -73.0(13) ?
N11 N10 C13 C18 . . . . -72.2(12) ?
C9 N10 C13 C18 . . . . 109.4(12) ?
C18 C13 C14 C15 . . . . -0.4(16) ?
N10 C13 C14 C15 . . . . -177.8(9) ?
C18 C13 C14 C19 . . . . 177.1(10) ?
N10 C13 C14 C19 . . . . -0.3(14) ?
C13 C14 C15 C16 . . . . 1.6(18) ?
C19 C14 C15 C16 . . . . -176.0(13) ?
C14 C15 C16 C17 . . . . -2.(2) ?
C15 C16 C17 C18 . . . . 1.(2) ?
C14 C13 C18 C17 . . . . -0.3(16) ?
N10 C13 C18 C17 . . . . 177.0(10) ?
C14 C13 C18 C22 . . . . -177.2(10) ?
N10 C13 C18 C22 . . . . 0.2(15) ?
C16 C17 C18 C13 . . . . -0.1(18) ?
C16 C17 C18 C22 . . . . 176.9(12) ?
C13 C14 C19 C21 . . . . -96.5(15) ?
C15 C14 C19 C21 . . . . 80.9(16) ?
C13 C14 C19 C20 . . . . 141.3(12) ?
C15 C14 C19 C20 . . . . -41.3(16) ?
C13 C18 C22 C24 . . . . 106.9(13) ?
C17 C18 C22 C24 . . . . -69.8(14) ?
C13 C18 C22 C23 . . . . -130.2(12) ?
C17 C18 C22 C23 . . . . 53.1(15) ?
N11 N12 C25 C30 . . . . -88.1(13) ?
C8 N12 C25 C30 . . . . 90.2(15) ?
N11 N12 C25 C26 . . . . 95.6(13) ?
C8 N12 C25 C26 . . . . -86.1(15) ?
C30 C25 C26 C27 . . . . 0.(2) ?
N12 C25 C26 C27 . . . . 175.8(12) ?
C30 C25 C26 C31 . . . . 177.0(14) ?
N12 C25 C26 C31 . . . . -7.1(19) ?
C25 C26 C27 C28 . . . . -1.(2) ?
C31 C26 C27 C28 . . . . -178.1(18) ?
C26 C27 C28 C29 . . . . 1.(3) ?
C27 C28 C29 C30 . . . . -1.(3) ?
C26 C25 C30 C29 . . . . 1.(2) ?
N12 C25 C30 C29 . . . . -175.2(13) ?
C26 C25 C30 C34 . . . . 179.2(14) ?
N12 C25 C30 C34 . . . . 3.(2) ?
C28 C29 C30 C25 . . . . 0.(3) ?
C28 C29 C30 C34 . . . . -178.8(19) ?
C25 C26 C31 C32 . . . . -92.0(18) ?
C27 C26 C31 C32 . . . . 85.(2) ?
C25 C26 C31 C33 . . . . 144.3(16) ?
C27 C26 C31 C33 . . . . -39.(2) ?
C25 C30 C34 C36 . . . . -129.8(16) ?
C29 C30 C34 C36 . . . . 48.(2) ?
C25 C30 C34 C35 . . . . 104.8(17) ?
C29 C30 C34 C35 . . . . -77.(2) ?
Au1 O37 C38 O39 . . . . 2.(2) ?
Au1 O37 C38 C40 . . . . -176.6(9) ?
Au1 O41 C42 O43 . . . . 0.2(16) ?
Au1 O41 C42 C44 . . . . -179.9(10) ?

####################################################################### 
# 
# 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_PFL5P34
_database_code_depnum_ccdc_archive 'CCDC 2163877'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         234.28
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.3989(2)
_cell_length_b                   7.1432(2)
_cell_length_c                   27.0217(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1235.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7019
_cell_measurement_theta_min      2.9497
_cell_measurement_theta_max      34.3143
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.370
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504

_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       ' omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector                 CPAD
_diffrn_detector_type            'PHOTON II'

_diffrn_reflns_number            6921
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
;

_reflns_number_total             3097
_reflns_number_gt                3051
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0736
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         3097
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.1628P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1240 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.39681(14) 0.68976(12) 0.38887(3) 0.01581(19) Uani d . . . 1 . .
O O6 0.35540(17) 0.94311(14) 0.43636(4) 0.0244(2) Uani d . . . 1 . .
O O16 0.21404(14) 0.45174(15) 0.15993(3) 0.0199(2) Uani d . . . 1 . .
C C2 0.4533(2) 0.80448(18) 0.42639(4) 0.0164(2) Uani d . . . 1 . .
C C3 0.6461(2) 0.72862(17) 0.45153(4) 0.0164(2) Uani d . . . 1 . .
H H3A 0.633964 0.738406 0.487963 0.02 Uiso calc U . R 1 . .
H H3AB 0.77268 0.79689 0.440638 0.02 Uiso calc U . R 1 . .
C C4 0.65412(19) 0.52286(16) 0.43507(4) 0.0151(2) Uani d . . . 1 . .
C C5 0.55289(19) 0.54052(17) 0.38327(4) 0.0142(2) Uani d . . . 1 . .
H H5 0.661828 0.583017 0.359235 0.017 Uiso calc U . R 1 . .
C C7 0.8767(2) 0.4486(2) 0.43159(5) 0.0236(3) Uani d . . . 1 . .
H H7A 0.874819 0.322206 0.41748 0.035 Uiso calc U . R 1 . .
H H7B 0.938852 0.444518 0.464726 0.035 Uiso calc U . R 1 . .
H H7C 0.959741 0.531191 0.410338 0.035 Uiso calc U . R 1 . .
C C8 0.5224(2) 0.40296(18) 0.47015(5) 0.0213(3) Uani d . . . 1 . .
H H8A 0.379671 0.452373 0.471419 0.032 Uiso calc U . R 1 . .
H H8B 0.583853 0.40618 0.503364 0.032 Uiso calc U . R 1 . .
H H8C 0.519487 0.273545 0.458134 0.032 Uiso calc U . R 1 . .
C C9 0.4447(2) 0.36876(18) 0.36230(5) 0.0174(2) Uani d . . . 1 . .
H H9A 0.540945 0.260529 0.364433 0.021 Uiso calc U . R 1 . .
H H9AB 0.320357 0.340037 0.382722 0.021 Uiso calc U . R 1 . .
C C10 0.3772(2) 0.39404(17) 0.30898(5) 0.0159(2) Uani d . . . 1 . .
C C11 0.1750(2) 0.44613(18) 0.29647(4) 0.0177(2) Uani d . . . 1 . .
H H11 0.076483 0.468252 0.322106 0.021 Uiso calc U . R 1 . .
C C12 0.1122(2) 0.46699(18) 0.24719(5) 0.0171(2) Uani d . . . 1 . .
H H12 -0.027061 0.502664 0.239437 0.021 Uiso calc U . R 1 . .
C C13 0.25705(19) 0.43461(17) 0.20965(4) 0.0150(2) Uani d . . . 1 . .
C C14 0.4614(2) 0.38488(18) 0.22135(5) 0.0168(2) Uani d . . . 1 . .
H H14 0.560632 0.364678 0.195752 0.02 Uiso calc U . R 1 . .
C C15 0.5197(2) 0.36494(17) 0.27040(5) 0.0167(2) Uani d . . . 1 . .
H H15 0.659456 0.330736 0.278062 0.02 Uiso calc U . R 1 . .
C C17 -0.0003(2) 0.4749(2) 0.14663(5) 0.0222(3) Uani d . . . 1 . .
H H17A -0.012611 0.48151 0.110525 0.033 Uiso calc U . R 1 . .
H H17B -0.054053 0.590775 0.161288 0.033 Uiso calc U . R 1 . .
H H17C -0.081416 0.368259 0.158958 0.033 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.3528(15) ?
O1 C5 . 1.4686(14) ?
O6 C2 . 1.2024(16) ?
O16 C13 . 1.3770(15) ?
O16 C17 . 1.4274(15) ?
C2 C3 . 1.5091(17) ?
C3 C4 . 1.5364(16) ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 C7 . 1.5230(18) ?
C4 C8 . 1.5303(17) ?
C4 C5 . 1.5474(16) ?
C5 C9 . 1.5184(17) ?
C5 H5 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.5149(17) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C10 C11 . 1.3883(18) ?
C10 C15 . 1.4002(18) ?
C11 C12 . 1.3990(17) ?
C11 H11 . 0.95 ?
C12 C13 . 1.3935(17) ?
C12 H12 . 0.95 ?
C13 C14 . 1.3914(17) ?
C14 C15 . 1.3842(17) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C5 . . 109.58(9) ?
C13 O16 C17 . . 116.61(10) ?
O6 C2 O1 . . 121.84(12) ?
O6 C2 C3 . . 128.38(11) ?
O1 C2 C3 . . 109.78(10) ?
C2 C3 C4 . . 103.91(10) ?
C2 C3 H3A . . 111.0 ?
C4 C3 H3A . . 111.0 ?
C2 C3 H3AB . . 111.0 ?
C4 C3 H3AB . . 111.0 ?
H3A C3 H3AB . . 109.0 ?
C7 C4 C8 . . 110.99(10) ?
C7 C4 C3 . . 112.47(11) ?
C8 C4 C3 . . 109.74(10) ?
C7 C4 C5 . . 111.35(10) ?
C8 C4 C5 . . 112.05(10) ?
C3 C4 C5 . . 99.78(9) ?
O1 C5 C9 . . 108.36(10) ?
O1 C5 C4 . . 104.52(9) ?
C9 C5 C4 . . 117.55(10) ?
O1 C5 H5 . . 108.7 ?
C9 C5 H5 . . 108.7 ?
C4 C5 H5 . . 108.7 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C5 . . 112.87(10) ?
C10 C9 H9A . . 109.0 ?
C5 C9 H9A . . 109.0 ?
C10 C9 H9AB . . 109.0 ?
C5 C9 H9AB . . 109.0 ?
H9A C9 H9AB . . 107.8 ?
C11 C10 C15 . . 117.73(11) ?
C11 C10 C9 . . 121.95(11) ?
C15 C10 C9 . . 120.32(12) ?
C10 C11 C12 . . 121.89(11) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
C13 C12 C11 . . 118.94(12) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
O16 C13 C14 . . 115.61(11) ?
O16 C13 C12 . . 124.23(11) ?
C14 C13 C12 . . 120.15(11) ?
C15 C14 C13 . . 119.80(11) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C10 . . 121.48(12) ?
C14 C15 H15 . . 119.3 ?
C10 C15 H15 . . 119.3 ?
O16 C17 H17A . . 109.5 ?
O16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 O1 C2 O6 . . . . 176.02(11) ?
C5 O1 C2 C3 . . . . -4.65(13) ?
O6 C2 C3 C4 . . . . 161.30(13) ?
O1 C2 C3 C4 . . . . -17.98(13) ?
C2 C3 C4 C7 . . . . 149.16(10) ?
C2 C3 C4 C8 . . . . -86.77(11) ?
C2 C3 C4 C5 . . . . 31.05(11) ?
C2 O1 C5 C9 . . . . 151.45(10) ?
C2 O1 C5 C4 . . . . 25.33(12) ?
C7 C4 C5 O1 . . . . -153.10(10) ?
C8 C4 C5 O1 . . . . 81.93(12) ?
C3 C4 C5 O1 . . . . -34.16(11) ?
C7 C4 C5 C9 . . . . 86.76(14) ?
C8 C4 C5 C9 . . . . -38.22(15) ?
C3 C4 C5 C9 . . . . -154.30(11) ?
O1 C5 C9 C10 . . . . 69.59(13) ?
C4 C5 C9 C10 . . . . -172.30(10) ?
C5 C9 C10 C11 . . . . -96.87(14) ?
C5 C9 C10 C15 . . . . 83.14(14) ?
C15 C10 C11 C12 . . . . 0.86(18) ?
C9 C10 C11 C12 . . . . -179.13(12) ?
C10 C11 C12 C13 . . . . -0.05(19) ?
C17 O16 C13 C14 . . . . 170.92(11) ?
C17 O16 C13 C12 . . . . -10.31(18) ?
C11 C12 C13 O16 . . . . -179.59(12) ?
C11 C12 C13 C14 . . . . -0.87(19) ?
O16 C13 C14 C15 . . . . 179.78(11) ?
C12 C13 C14 C15 . . . . 0.95(18) ?
C13 C14 C15 C10 . . . . -0.11(18) ?
C11 C10 C15 C14 . . . . -0.78(18) ?
C9 C10 C15 C14 . . . . 179.21(11) ?

####################################################################### 
# 
# 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_PFL3P79colorless_B
_database_code_depnum_ccdc_archive 'CCDC 2163612'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_PFL3P79colorless_B  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal was a weak scaterer, and no reflections were
observed above 0.89A, so the data was cut above this resolution
;
_vrf_PLAT149_PFL3P79colorless_B  
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.06 Degree
RESPONSE: ...
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'0.89 (C38 H45 N4 O), 0.11 (C31 H38 N4 I), Sb F6'
_chemical_formula_sum            'C37.26 H44.26 F6 I0.11 N4 O0.89 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         811.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.29(4)
_cell_length_b                   16.44(5)
_cell_length_c                   19.22(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.35(6)
_cell_angle_gamma                90
_cell_volume                     3807.(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      3.0019
_cell_measurement_theta_max      22.8427
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1654

_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            69569
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_full        23.61
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5671
_reflns_number_gt                4525
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1468
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+22.5764P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.089
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I2 0.2942(5) 0.6334(5) 0.2035(3) 0.063(3) Uani d . P . 0.107(3) A 1
O O12 0.3413(5) 0.6246(5) 0.0206(3) 0.071(2) Uani d . P . 0.893(3) A 2
N N3 0.2944(4) 0.6983(3) 0.4134(2) 0.0283(11) Uani d . . . 1.0 . .
N N4 0.3806(4) 0.6478(3) 0.4256(3) 0.0316(12) Uani d . . . 1.0 . .
N N5 0.3914(4) 0.6242(3) 0.3617(3) 0.0301(12) Uani d . . . 1.0 . .
N N15 0.1351(5) 0.8228(4) 0.3482(3) 0.0431(14) Uani d . . . 1.0 . .
C C1 0.3148(5) 0.6572(4) 0.3084(3) 0.0286(14) Uani d . . . 1.0 . .
C C2 0.2507(5) 0.7064(4) 0.3429(3) 0.0285(14) Uani d . . . 1.0 . .
C C6 0.3189(5) 0.6441(3) 0.23285(19) 0.026(2) Uani d . P G 0.893(3) A 2
C C7 0.3431(5) 0.7111(2) 0.1944(2) 0.0373(18) Uani d . P G 0.893(3) A 2
H H7 0.355036 0.762792 0.216639 0.045 Uiso calc U P R 0.893(3) A 2
C C8 0.3499(4) 0.7023(3) 0.1235(2) 0.048(2) Uani d . P G 0.893(3) A 2
H H8 0.36642 0.74808 0.097197 0.057 Uiso calc U P R 0.893(3) A 2
C C9 0.3324(4) 0.6267(3) 0.09095(19) 0.046(2) Uani d . P G 0.893(3) A 2
C C10 0.3082(4) 0.5597(3) 0.1294(3) 0.052(2) Uani d . P G 0.893(3) A 2
H H10 0.296308 0.50799 0.107158 0.062 Uiso calc U P R 0.893(3) A 2
C C11 0.3015(5) 0.5685(3) 0.2003(3) 0.045(2) Uani d . P G 0.893(3) A 2
H H11 0.284923 0.5227 0.226601 0.054 Uiso calc U P R 0.893(3) A 2
C C13 0.3220(11) 0.5521(8) -0.0193(7) 0.113(5) Uani d . P . 0.893(3) A 2
H H13A 0.32565 0.563333 -0.06888 0.169 Uiso calc U P R 0.893(3) A 2
H H13B 0.248337 0.53085 -0.016877 0.169 Uiso calc U P R 0.893(3) A 2
H H13C 0.378573 0.511774 0.000118 0.169 Uiso calc U P R 0.893(3) A 2
C C14 0.1458(5) 0.7517(4) 0.3171(3) 0.0322(15) Uani d . . . 1.0 . .
C C16 0.0355(6) 0.8598(5) 0.3306(4) 0.0498(19) Uani d . . . 1.0 . .
H H16 0.025485 0.910671 0.351963 0.06 Uiso calc U . R 1.0 . .
C C17 -0.0511(6) 0.8277(5) 0.2836(4) 0.0490(19) Uani d . . . 1.0 . .
H H17 -0.12069 0.854865 0.274239 0.059 Uiso calc U . R 1.0 . .
C C18 -0.0377(6) 0.7565(5) 0.2502(4) 0.054(2) Uani d . . . 1.0 . .
H H18 -0.096994 0.734191 0.216338 0.064 Uiso calc U . R 1.0 . .
C C19 0.0648(5) 0.7168(4) 0.2665(3) 0.0379(16) Uani d . . . 1.0 . .
H H19 0.077921 0.667653 0.243427 0.045 Uiso calc U . R 1.0 . .
C C20 0.2640(5) 0.7371(4) 0.4750(3) 0.0325(15) Uani d . . . 1.0 . .
C C21 0.3341(5) 0.7989(4) 0.5076(3) 0.0395(16) Uani d . . . 1.0 . .
C C22 0.3052(7) 0.8350(6) 0.5664(4) 0.067(3) Uani d . . . 1.0 . .
H H22 0.350068 0.87729 0.590589 0.08 Uiso calc U . R 1.0 . .
C C23 0.2118(7) 0.8102(7) 0.5902(4) 0.083(3) Uani d . . . 1.0 . .
H H23 0.193404 0.835612 0.630718 0.1 Uiso calc U . R 1.0 . .
C C24 0.1454(7) 0.7500(7) 0.5566(4) 0.075(3) Uani d . . . 1.0 . .
H H24 0.081422 0.734573 0.574231 0.09 Uiso calc U . R 1.0 . .
C C25 0.1685(5) 0.7104(5) 0.4972(3) 0.0418(18) Uani d . . . 1.0 . .
C C26 0.4353(6) 0.8293(4) 0.4807(4) 0.0472(18) Uani d . . . 1.0 . .
H H26 0.449161 0.790733 0.443181 0.057 Uiso calc U . R 1.0 . .
C C27 0.4130(9) 0.9132(6) 0.4466(5) 0.090(3) Uani d . . . 1.0 . .
H H27A 0.479065 0.931925 0.429824 0.135 Uiso calc U . R 1.0 . .
H H27B 0.395288 0.951777 0.481614 0.135 Uiso calc U . R 1.0 . .
H H27C 0.350246 0.909807 0.406335 0.135 Uiso calc U . R 1.0 . .
C C28 0.5386(6) 0.8304(5) 0.5391(4) 0.061(2) Uani d . . . 1.0 . .
H H28A 0.6031 0.845233 0.518816 0.091 Uiso calc U . R 1.0 . .
H H28B 0.550208 0.776356 0.560754 0.091 Uiso calc U . R 1.0 . .
H H28C 0.529167 0.870346 0.575257 0.091 Uiso calc U . R 1.0 . .
C C29 0.0971(5) 0.6425(5) 0.4601(4) 0.0453(18) Uani d . . . 1.0 . .
H H29 0.108989 0.64014 0.410107 0.054 Uiso calc U . R 1.0 . .
C C30 0.1305(6) 0.5607(5) 0.4940(4) 0.056(2) Uani d . . . 1.0 . .
H H30A 0.085163 0.517826 0.467158 0.084 Uiso calc U . R 1.0 . .
H H30B 0.118863 0.560846 0.543033 0.084 Uiso calc U . R 1.0 . .
H H30C 0.209004 0.550501 0.493874 0.084 Uiso calc U . R 1.0 . .
C C31 -0.0268(6) 0.6575(5) 0.4570(5) 0.068(3) Uani d . . . 1.0 . .
H H31A -0.046945 0.711551 0.437128 0.102 Uiso calc U . R 1.0 . .
H H31B -0.042489 0.654364 0.505002 0.102 Uiso calc U . R 1.0 . .
H H31C -0.070312 0.616109 0.426957 0.102 Uiso calc U . R 1.0 . .
C C32 0.4800(5) 0.5671(4) 0.3563(3) 0.0348(15) Uani d . . . 1.0 . .
C C33 0.4620(6) 0.4851(4) 0.3701(3) 0.0402(17) Uani d . . . 1.0 . .
C C34 0.5516(6) 0.4333(4) 0.3693(4) 0.0450(18) Uani d . . . 1.0 . .
H H34 0.544245 0.376951 0.378265 0.054 Uiso calc U . R 1.0 . .
C C35 0.6501(6) 0.4622(5) 0.3559(4) 0.0485(19) Uani d . . . 1.0 . .
H H35 0.709825 0.425522 0.355626 0.058 Uiso calc U . R 1.0 . .
C C36 0.6638(6) 0.5441(5) 0.3427(3) 0.0469(19) Uani d . . . 1.0 . .
H H36 0.732752 0.562428 0.333209 0.056 Uiso calc U . R 1.0 . .
C C37 0.5790(5) 0.5999(4) 0.3431(3) 0.0360(16) Uani d . . . 1.0 . .
C C38 0.3530(5) 0.4533(4) 0.3845(3) 0.0376(16) Uani d . . . 1.0 . .
H H38 0.297633 0.498497 0.375385 0.045 Uiso calc U . R 1.0 . .
C C39 0.3085(6) 0.3827(5) 0.3355(4) 0.056(2) Uani d . . . 1.0 . .
H H39A 0.303057 0.399346 0.286002 0.084 Uiso calc U . R 1.0 . .
H H39B 0.234883 0.367114 0.343341 0.084 Uiso calc U . R 1.0 . .
H H39C 0.359028 0.336157 0.345764 0.084 Uiso calc U . R 1.0 . .
C C40 0.3653(6) 0.4278(5) 0.4618(4) 0.0516(19) Uani d . . . 1.0 . .
H H40A 0.294005 0.407339 0.470125 0.077 Uiso calc U . R 1.0 . .
H H40B 0.388311 0.474743 0.492612 0.077 Uiso calc U . R 1.0 . .
H H40C 0.421382 0.384833 0.472539 0.077 Uiso calc U . R 1.0 . .
C C41 0.5950(5) 0.6896(5) 0.3304(4) 0.0446(18) Uani d . . . 1.0 . .
H H41 0.521176 0.716852 0.325685 0.054 Uiso calc U . R 1.0 . .
C C42 0.6363(7) 0.7027(6) 0.2605(4) 0.069(3) Uani d . . . 1.0 . .
H H42A 0.584648 0.677005 0.221362 0.104 Uiso calc U . R 1.0 . .
H H42B 0.710086 0.678393 0.264483 0.104 Uiso calc U . R 1.0 . .
H H42C 0.640529 0.761148 0.251292 0.104 Uiso calc U . R 1.0 . .
C C43 0.6733(6) 0.7285(5) 0.3916(5) 0.061(2) Uani d . . . 1.0 . .
H H43A 0.746945 0.703785 0.39649 0.091 Uiso calc U . R 1.0 . .
H H43B 0.645322 0.720188 0.435439 0.091 Uiso calc U . R 1.0 . .
H H43C 0.67847 0.786967 0.382715 0.091 Uiso calc U . R 1.0 . .
Sb Sb1S -0.03265(5) 0.46760(4) 0.25616(3) 0.0564(2) Uani d . . . 1.0 . .
F F2S 0.1056(4) 0.5141(3) 0.2921(3) 0.0760(15) Uani d . . . 1.0 . .
F F3S -0.0974(5) 0.5546(4) 0.2925(5) 0.162(4) Uani d . . . 1.0 . .
F F4S -0.1707(5) 0.4222(4) 0.2231(5) 0.163(4) Uani d . . . 1.0 . .
F F5S 0.0333(4) 0.3806(3) 0.2199(3) 0.0736(14) Uani d . . . 1.0 . .
F F6S -0.0177(9) 0.4080(5) 0.3395(3) 0.182(5) Uani d . . . 1.0 . .
F F7S -0.0371(7) 0.5256(4) 0.1750(3) 0.124(3) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I2 C1 . 2.020(10) ?
O12 C9 . 1.379(8) ?
O12 C13 . 1.412(13) ?
N3 N4 . 1.329(7) ?
N3 C2 . 1.363(8) ?
N3 C20 . 1.457(8) ?
N4 N5 . 1.320(7) ?
N5 C1 . 1.359(8) ?
N5 C32 . 1.457(8) ?
N15 C14 . 1.331(9) ?
N15 C16 . 1.350(9) ?
C1 C2 . 1.386(9) ?
C1 C6 . 1.478(8) ?
C2 C14 . 1.487(9) ?
C6 C7 . 1.39 ?
C6 C11 . 1.39 ?
C7 C8 . 1.39 ?
C7 H7 . 0.95 ?
C8 C9 . 1.39 ?
C8 H8 . 0.95 ?
C9 C10 . 1.39 ?
C10 C11 . 1.39 ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C19 . 1.373(9) ?
C16 C17 . 1.359(11) ?
C16 H16 . 0.95 ?
C17 C18 . 1.361(11) ?
C17 H17 . 0.95 ?
C18 C19 . 1.399(10) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.396(9) ?
C20 C21 . 1.399(9) ?
C21 C22 . 1.383(10) ?
C21 C26 . 1.521(10) ?
C22 C23 . 1.377(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.363(12) ?
C23 H23 . 0.95 ?
C24 C25 . 1.391(11) ?
C24 H24 . 0.95 ?
C25 C29 . 1.510(10) ?
C26 C28 . 1.520(10) ?
C26 C27 . 1.530(12) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.516(11) ?
C29 C31 . 1.533(10) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C37 . 1.399(10) ?
C32 C33 . 1.401(10) ?
C33 C34 . 1.394(10) ?
C33 C38 . 1.513(10) ?
C34 C35 . 1.372(11) ?
C34 H34 . 0.95 ?
C35 C36 . 1.387(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.391(9) ?
C36 H36 . 0.95 ?
C37 C41 . 1.513(11) ?
C38 C40 . 1.524(10) ?
C38 C39 . 1.527(10) ?
C38 H38 . 1.0 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C43 . 1.509(11) ?
C41 C42 . 1.541(10) ?
C41 H41 . 1.0 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
Sb1S F7S . 1.820(7) ?
Sb1S F3S . 1.841(6) ?
Sb1S F5S . 1.847(6) ?
Sb1S F4S . 1.848(7) ?
Sb1S F6S . 1.856(8) ?
Sb1S F2S . 1.867(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 O12 C13 . . 121.0(8) ?
N4 N3 C2 . . 112.4(5) ?
N4 N3 C20 . . 117.0(5) ?
C2 N3 C20 . . 130.6(5) ?
N5 N4 N3 . . 104.0(4) ?
N4 N5 C1 . . 113.8(5) ?
N4 N5 C32 . . 118.0(5) ?
C1 N5 C32 . . 128.3(5) ?
C14 N15 C16 . . 116.6(6) ?
N5 C1 C2 . . 104.3(5) ?
N5 C1 C6 . . 122.0(5) ?
C2 C1 C6 . . 133.4(5) ?
N5 C1 I2 . . 127.4(5) ?
C2 C1 I2 . . 128.2(5) ?
N3 C2 C1 . . 105.6(5) ?
N3 C2 C14 . . 121.8(5) ?
C1 C2 C14 . . 132.1(6) ?
C7 C6 C11 . . 120.0 ?
C7 C6 C1 . . 117.4(4) ?
C11 C6 C1 . . 122.6(4) ?
C8 C7 C6 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C9 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
O12 C9 C8 . . 115.3(5) ?
O12 C9 C10 . . 124.7(5) ?
C8 C9 C10 . . 120.0 ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C6 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C6 C11 H11 . . 120.0 ?
O12 C13 H13A . . 109.5 ?
O12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N15 C14 C19 . . 124.3(6) ?
N15 C14 C2 . . 116.5(6) ?
C19 C14 C2 . . 119.1(6) ?
N15 C16 C17 . . 123.0(7) ?
N15 C16 H16 . . 118.5 ?
C17 C16 H16 . . 118.5 ?
C16 C17 C18 . . 119.7(7) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C19 . . 118.9(7) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C14 C19 C18 . . 117.3(7) ?
C14 C19 H19 . . 121.4 ?
C18 C19 H19 . . 121.4 ?
C25 C20 C21 . . 124.9(6) ?
C25 C20 N3 . . 118.4(6) ?
C21 C20 N3 . . 116.7(5) ?
C22 C21 C20 . . 116.3(6) ?
C22 C21 C26 . . 119.7(7) ?
C20 C21 C26 . . 124.0(6) ?
C23 C22 C21 . . 120.6(8) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 121.2(7) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 121.9(7) ?
C23 C24 H24 . . 119.0 ?
C25 C24 H24 . . 119.0 ?
C24 C25 C20 . . 115.0(7) ?
C24 C25 C29 . . 122.7(6) ?
C20 C25 C29 . . 122.3(6) ?
C28 C26 C21 . . 111.9(6) ?
C28 C26 C27 . . 111.0(7) ?
C21 C26 C27 . . 110.6(7) ?
C28 C26 H26 . . 107.7 ?
C21 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C29 C30 . . 111.7(6) ?
C25 C29 C31 . . 112.3(7) ?
C30 C29 C31 . . 110.0(6) ?
C25 C29 H29 . . 107.5 ?
C30 C29 H29 . . 107.5 ?
C31 C29 H29 . . 107.5 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 125.5(6) ?
C37 C32 N5 . . 116.9(6) ?
C33 C32 N5 . . 117.3(6) ?
C34 C33 C32 . . 115.6(7) ?
C34 C33 C38 . . 121.4(7) ?
C32 C33 C38 . . 123.1(6) ?
C35 C34 C33 . . 121.3(7) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 120.9(7) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C35 C36 C37 . . 121.5(7) ?
C35 C36 H36 . . 119.3 ?
C37 C36 H36 . . 119.3 ?
C36 C37 C32 . . 115.2(7) ?
C36 C37 C41 . . 121.4(6) ?
C32 C37 C41 . . 123.4(6) ?
C33 C38 C40 . . 110.6(5) ?
C33 C38 C39 . . 111.9(6) ?
C40 C38 C39 . . 110.3(6) ?
C33 C38 H38 . . 108.0 ?
C40 C38 H38 . . 108.0 ?
C39 C38 H38 . . 108.0 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C43 C41 C37 . . 111.7(6) ?
C43 C41 C42 . . 110.5(7) ?
C37 C41 C42 . . 110.7(6) ?
C43 C41 H41 . . 107.9 ?
C37 C41 H41 . . 107.9 ?
C42 C41 H41 . . 107.9 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
F7S Sb1S F3S . . 88.6(4) ?
F7S Sb1S F5S . . 91.4(3) ?
F3S Sb1S F5S . . 179.6(3) ?
F7S Sb1S F4S . . 92.6(4) ?
F3S Sb1S F4S . . 90.5(3) ?
F5S Sb1S F4S . . 90.0(3) ?
F7S Sb1S F6S . . 176.1(4) ?
F3S Sb1S F6S . . 93.4(5) ?
F5S Sb1S F6S . . 86.6(4) ?
F4S Sb1S F6S . . 90.7(4) ?
F7S Sb1S F2S . . 88.5(3) ?
F3S Sb1S F2S . . 88.3(3) ?
F5S Sb1S F2S . . 91.3(3) ?
F4S Sb1S F2S . . 178.3(3) ?
F6S Sb1S F2S . . 88.2(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N3 N4 N5 . . . . 0.3(6) ?
C20 N3 N4 N5 . . . . -177.9(5) ?
N3 N4 N5 C1 . . . . -0.4(6) ?
N3 N4 N5 C32 . . . . -179.7(5) ?
N4 N5 C1 C2 . . . . 0.4(7) ?
C32 N5 C1 C2 . . . . 179.5(6) ?
N4 N5 C1 C6 . . . . 174.5(5) ?
C32 N5 C1 C6 . . . . -6.3(9) ?
N4 N5 C1 I2 . . . . -176.0(5) ?
C32 N5 C1 I2 . . . . 3.1(10) ?
N4 N3 C2 C1 . . . . -0.1(7) ?
C20 N3 C2 C1 . . . . 177.8(6) ?
N4 N3 C2 C14 . . . . 172.5(5) ?
C20 N3 C2 C14 . . . . -9.5(9) ?
N5 C1 C2 N3 . . . . -0.1(6) ?
C6 C1 C2 N3 . . . . -173.3(6) ?
I2 C1 C2 N3 . . . . 176.2(5) ?
N5 C1 C2 C14 . . . . -171.7(6) ?
C6 C1 C2 C14 . . . . 15.1(11) ?
I2 C1 C2 C14 . . . . 4.7(11) ?
N5 C1 C6 C7 . . . . -112.1(6) ?
C2 C1 C6 C7 . . . . 60.1(8) ?
N5 C1 C6 C11 . . . . 66.8(7) ?
C2 C1 C6 C11 . . . . -121.0(7) ?
C11 C6 C7 C8 . . . . 0 ?
C1 C6 C7 C8 . . . . 179.0(5) ?
C6 C7 C8 C9 . . . . 0 ?
C13 O12 C9 C8 . . . . -177.9(7) ?
C13 O12 C9 C10 . . . . 2.2(10) ?
C7 C8 C9 O12 . . . . -179.9(5) ?
C7 C8 C9 C10 . . . . 0 ?
O12 C9 C10 C11 . . . . 179.8(6) ?
C8 C9 C10 C11 . . . . 0 ?
C9 C10 C11 C6 . . . . 0 ?
C7 C6 C11 C10 . . . . 0 ?
C1 C6 C11 C10 . . . . -178.9(6) ?
C16 N15 C14 C19 . . . . 3.4(9) ?
C16 N15 C14 C2 . . . . -172.9(6) ?
N3 C2 C14 N15 . . . . 44.6(8) ?
C1 C2 C14 N15 . . . . -145.0(7) ?
N3 C2 C14 C19 . . . . -132.0(6) ?
C1 C2 C14 C19 . . . . 38.5(10) ?
C14 N15 C16 C17 . . . . 0.0(10) ?
N15 C16 C17 C18 . . . . -2.5(11) ?
C16 C17 C18 C19 . . . . 1.7(11) ?
N15 C14 C19 C18 . . . . -4.2(10) ?
C2 C14 C19 C18 . . . . 172.1(6) ?
C17 C18 C19 C14 . . . . 1.5(10) ?
N4 N3 C20 C25 . . . . -106.4(7) ?
C2 N3 C20 C25 . . . . 75.7(9) ?
N4 N3 C20 C21 . . . . 73.3(8) ?
C2 N3 C20 C21 . . . . -104.5(8) ?
C25 C20 C21 C22 . . . . 0.3(11) ?
N3 C20 C21 C22 . . . . -179.5(6) ?
C25 C20 C21 C26 . . . . -177.5(7) ?
N3 C20 C21 C26 . . . . 2.7(10) ?
C20 C21 C22 C23 . . . . -0.1(13) ?
C26 C21 C22 C23 . . . . 177.9(8) ?
C21 C22 C23 C24 . . . . -0.2(16) ?
C22 C23 C24 C25 . . . . 0.3(16) ?
C23 C24 C25 C20 . . . . -0.1(13) ?
C23 C24 C25 C29 . . . . 178.9(9) ?
C21 C20 C25 C24 . . . . -0.2(11) ?
N3 C20 C25 C24 . . . . 179.6(7) ?
C21 C20 C25 C29 . . . . -179.2(6) ?
N3 C20 C25 C29 . . . . 0.5(10) ?
C22 C21 C26 C28 . . . . 53.4(10) ?
C20 C21 C26 C28 . . . . -128.9(7) ?
C22 C21 C26 C27 . . . . -71.0(10) ?
C20 C21 C26 C27 . . . . 106.8(9) ?
C24 C25 C29 C30 . . . . -85.9(10) ?
C20 C25 C29 C30 . . . . 93.0(8) ?
C24 C25 C29 C31 . . . . 38.2(10) ?
C20 C25 C29 C31 . . . . -142.8(7) ?
N4 N5 C32 C37 . . . . -96.8(7) ?
C1 N5 C32 C37 . . . . 84.1(8) ?
N4 N5 C32 C33 . . . . 78.3(7) ?
C1 N5 C32 C33 . . . . -100.8(7) ?
C37 C32 C33 C34 . . . . -1.0(10) ?
N5 C32 C33 C34 . . . . -175.6(5) ?
C37 C32 C33 C38 . . . . 179.5(6) ?
N5 C32 C33 C38 . . . . 4.9(9) ?
C32 C33 C34 C35 . . . . 0.1(9) ?
C38 C33 C34 C35 . . . . 179.6(6) ?
C33 C34 C35 C36 . . . . 0.1(10) ?
C34 C35 C36 C37 . . . . 0.5(10) ?
C35 C36 C37 C32 . . . . -1.2(9) ?
C35 C36 C37 C41 . . . . 178.6(6) ?
C33 C32 C37 C36 . . . . 1.5(10) ?
N5 C32 C37 C36 . . . . 176.2(5) ?
C33 C32 C37 C41 . . . . -178.3(6) ?
N5 C32 C37 C41 . . . . -3.6(9) ?
C34 C33 C38 C40 . . . . 70.5(8) ?
C32 C33 C38 C40 . . . . -110.1(7) ?
C34 C33 C38 C39 . . . . -53.0(8) ?
C32 C33 C38 C39 . . . . 126.5(7) ?
C36 C37 C41 C43 . . . . -69.9(8) ?
C32 C37 C41 C43 . . . . 109.8(7) ?
C36 C37 C41 C42 . . . . 53.7(8) ?
C32 C37 C41 C42 . . . . -126.5(7) ?

####################################################################### 
# 
# 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_PFL3P32
_database_code_depnum_ccdc_archive 'CCDC 2163609'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_PFL3P32             
;
PROBLEM: Check Calcd Resid. Dens.  1.58A   From C36             6.76 eA-3  
RESPONSE: The residual density is a sporiuos peak with no chemical
meaning. No atom could be refined properly in the peak position 
;
_vrf_PLAT094_PFL3P32             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.34 Report
RESPONSE: The residual density is a sporiuos peak with no chemical
meaning. No atom could be refined properly in the peak position 
;
_vrf_PLAT220_PFL3P32             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: some terminal carbon atoms (CH-(CH3)2) have large thermal
ellipsoids. It was attempted to add disorder to those atoms but the
disordered model did not refine properly, most atoms getting NPD 
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H38 Au Cl N4'
_chemical_formula_sum            'C31 H38 Au Cl N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         699.07

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.9684(5)
_cell_length_b                   23.6287(10)
_cell_length_c                   12.9108(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.309(2)
_cell_angle_gamma                90
_cell_volume                     2982.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.8717
_cell_measurement_theta_max      27.4413
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392

_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            116918
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6893
_reflns_number_gt                5846
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1360
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         6893
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+33.4648P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         7.653
_refine_diff_density_min         -1.434
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.39812(2) 0.27733(2) 0.55804(2) 0.01956(10) Uani d . . . 1 . .
Cl Cl2 0.5202(2) 0.20350(8) 0.50920(17) 0.0380(5) Uani d . . . 1 . .
N N4 0.1809(6) 0.3662(2) 0.5636(4) 0.0181(10) Uani d . . . 1 . .
N N5 0.1553(6) 0.4169(2) 0.6017(4) 0.0195(11) Uani d . . . 1 . .
N N6 0.2702(5) 0.4292(2) 0.6678(4) 0.0173(10) Uani d . . . 1 . .
N N33 0.5700(5) 0.4343(3) 0.7586(4) 0.0245(12) Uani d . . . 1 . .
C C3 0.3094(6) 0.3457(3) 0.6028(5) 0.0162(11) Uani d . . . 1 . .
C C7 0.3672(6) 0.3877(3) 0.6725(5) 0.0169(12) Uani d . . . 1 . .
C C8 0.0730(6) 0.3388(3) 0.4891(5) 0.0185(12) Uani d . . . 1 . .
C C9 -0.0170(7) 0.3031(3) 0.5303(5) 0.0213(13) Uani d . . . 1 . .
C C10 -0.1218(8) 0.2786(3) 0.4566(6) 0.0269(15) Uani d . . . 1 . .
H H10 -0.186647 0.254979 0.480554 0.032 Uiso calc U . R 1 . .
C C11 -0.1333(7) 0.2878(3) 0.3494(6) 0.0272(15) Uani d . . . 1 . .
H H11 -0.205169 0.270288 0.300712 0.033 Uiso calc U . R 1 . .
C C12 -0.0406(7) 0.3224(3) 0.3125(6) 0.0270(15) Uani d . . . 1 . .
H H12 -0.048614 0.3276 0.23853 0.032 Uiso calc U . R 1 . .
C C13 0.0638(7) 0.3497(3) 0.3818(5) 0.0225(13) Uani d . . . 1 . .
C C14 -0.0034(8) 0.2915(3) 0.6468(6) 0.0276(15) Uani d . . . 1 . .
H H14 0.076627 0.313185 0.686302 0.033 Uiso calc U . R 1 . .
C C15 0.0219(10) 0.2283(3) 0.6681(7) 0.040(2) Uani d . . . 1 . .
H H15A 0.02554 0.220543 0.743212 0.059 Uiso calc U . R 1 . .
H H15B 0.108944 0.217443 0.649328 0.059 Uiso calc U . R 1 . .
H H15C -0.052596 0.206433 0.625561 0.059 Uiso calc U . R 1 . .
C C16 -0.1323(13) 0.3097(5) 0.6866(8) 0.061(3) Uani d . . . 1 . .
H H16A -0.144347 0.350705 0.678424 0.092 Uiso calc U . R 1 . .
H H16B -0.122622 0.299577 0.761325 0.092 Uiso calc U . R 1 . .
H H16C -0.212333 0.290353 0.645438 0.092 Uiso calc U . R 1 . .
C C17 0.1633(8) 0.3876(3) 0.3393(6) 0.0298(16) Uani d . . . 1 . .
H H17 0.222687 0.40663 0.400956 0.036 Uiso calc U . R 1 . .
C C18 0.2562(9) 0.3532(4) 0.2815(7) 0.042(2) Uani d . . . 1 . .
H H18A 0.314541 0.328215 0.331886 0.062 Uiso calc U . R 1 . .
H H18B 0.3137 0.378967 0.249681 0.062 Uiso calc U . R 1 . .
H H18C 0.199944 0.330382 0.226098 0.062 Uiso calc U . R 1 . .
C C19 0.0879(10) 0.4339(4) 0.2675(8) 0.046(2) Uani d . . . 1 . .
H H19A 0.154582 0.45995 0.24705 0.07 Uiso calc U . R 1 . .
H H19B 0.027564 0.454781 0.305451 0.07 Uiso calc U . R 1 . .
H H19C 0.033223 0.416513 0.204127 0.07 Uiso calc U . R 1 . .
C C20 0.2817(6) 0.4821(3) 0.7265(5) 0.0179(12) Uani d . . . 1 . .
C C21 0.3109(7) 0.5311(3) 0.6745(5) 0.0208(13) Uani d . . . 1 . .
C C22 0.3266(7) 0.5809(3) 0.7345(6) 0.0253(14) Uani d . . . 1 . .
H H22 0.345452 0.615499 0.702651 0.03 Uiso calc U . R 1 . .
C C23 0.3150(8) 0.5804(3) 0.8394(6) 0.0310(16) Uani d . . . 1 . .
H H23 0.326816 0.614616 0.878933 0.037 Uiso calc U . R 1 . .
C C24 0.2864(9) 0.5307(3) 0.8876(6) 0.0304(16) Uani d . . . 1 . .
H H24 0.279396 0.531298 0.959979 0.036 Uiso calc U . R 1 . .
C C25 0.2676(7) 0.4800(3) 0.8320(5) 0.0221(13) Uani d . . . 1 . .
C C26 0.3234(7) 0.5317(3) 0.5598(5) 0.0217(13) Uani d . . . 1 . .
H H26 0.34413 0.492236 0.53991 0.026 Uiso calc U . R 1 . .
C C27 0.4384(8) 0.5699(3) 0.5382(7) 0.0333(17) Uani d . . . 1 . .
H H27A 0.523262 0.560857 0.587816 0.05 Uiso calc U . R 1 . .
H H27B 0.414191 0.609599 0.547059 0.05 Uiso calc U . R 1 . .
H H27C 0.451421 0.563882 0.465694 0.05 Uiso calc U . R 1 . .
C C28 0.1869(8) 0.5494(4) 0.4894(6) 0.0337(17) Uani d . . . 1 . .
H H28A 0.16258 0.587599 0.508856 0.051 Uiso calc U . R 1 . .
H H28B 0.115067 0.522799 0.499233 0.051 Uiso calc U . R 1 . .
H H28C 0.196223 0.549088 0.415218 0.051 Uiso calc U . R 1 . .
C C29 0.2277(8) 0.4268(3) 0.8833(6) 0.0280(15) Uani d . . . 1 . .
H H29 0.224492 0.394504 0.832785 0.034 Uiso calc U . R 1 . .
C C30 0.3291(14) 0.4126(4) 0.9852(7) 0.061(3) Uani d . . . 1 . .
H H30A 0.32394 0.441602 1.038519 0.091 Uiso calc U . R 1 . .
H H30B 0.422022 0.411432 0.970898 0.091 Uiso calc U . R 1 . .
H H30C 0.306225 0.3756 1.011483 0.091 Uiso calc U . R 1 . .
C C31 0.0872(13) 0.4354(6) 0.9072(16) 0.102(6) Uani d . . . 1 . .
H H31A 0.092572 0.434263 0.983755 0.153 Uiso calc U . R 1 . .
H H31B 0.02611 0.405311 0.873568 0.153 Uiso calc U . R 1 . .
H H31C 0.051408 0.472214 0.879703 0.153 Uiso calc U . R 1 . .
C C32 0.5001(7) 0.3882(3) 0.7462(5) 0.0196(13) Uani d . . . 1 . .
C C34 0.6888(8) 0.4349(3) 0.8288(6) 0.0290(15) Uani d . . . 1 . .
H H34 0.740256 0.469022 0.838489 0.035 Uiso calc U . R 1 . .
C C35 0.7389(7) 0.3882(3) 0.8872(5) 0.0270(15) Uani d . . . 1 . .
H H35 0.823339 0.390062 0.93626 0.032 Uiso calc U . R 1 . .
C C36 0.6654(8) 0.3388(3) 0.8738(6) 0.0301(16) Uani d . . . 1 . .
H H36 0.698058 0.305889 0.913047 0.036 Uiso calc U . R 1 . .
C C37 0.5424(7) 0.3379(3) 0.8016(6) 0.0247(14) Uani d . . . 1 . .
H H37 0.488493 0.304506 0.790018 0.03 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C3 . 1.982(6) ?
Au1 Cl2 . 2.2854(17) ?
N4 N5 . 1.339(7) ?
N4 C3 . 1.369(8) ?
N4 C8 . 1.447(8) ?
N5 N6 . 1.320(8) ?
N6 C7 . 1.370(8) ?
N6 C20 . 1.455(8) ?
N33 C32 . 1.286(9) ?
N33 C34 . 1.343(9) ?
C3 C7 . 1.387(8) ?
C7 C32 . 1.471(9) ?
C8 C13 . 1.395(9) ?
C8 C9 . 1.409(9) ?
C9 C10 . 1.393(10) ?
C9 C14 . 1.509(10) ?
C10 C11 . 1.385(11) ?
C10 H10 . 0.95 ?
C11 C12 . 1.386(11) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(9) ?
C12 H12 . 0.95 ?
C13 C17 . 1.516(10) ?
C14 C15 . 1.530(10) ?
C14 C16 . 1.536(12) ?
C14 H14 . 1.0 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C19 . 1.531(11) ?
C17 C18 . 1.533(11) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.397(9) ?
C20 C25 . 1.397(9) ?
C21 C22 . 1.400(9) ?
C21 C26 . 1.510(9) ?
C22 C23 . 1.382(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.385(11) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(10) ?
C24 H24 . 0.95 ?
C25 C29 . 1.511(9) ?
C26 C27 . 1.527(10) ?
C26 C28 . 1.539(10) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C31 . 1.505(13) ?
C29 C30 . 1.531(12) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C37 . 1.409(9) ?
C34 C35 . 1.376(11) ?
C34 H34 . 0.95 ?
C35 C36 . 1.370(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(10) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Au1 Cl2 . . 174.31(18) ?
N5 N4 C3 . . 114.3(5) ?
N5 N4 C8 . . 118.3(5) ?
C3 N4 C8 . . 127.4(5) ?
N6 N5 N4 . . 103.4(5) ?
N5 N6 C7 . . 112.7(5) ?
N5 N6 C20 . . 119.7(5) ?
C7 N6 C20 . . 127.6(5) ?
C32 N33 C34 . . 118.6(7) ?
N4 C3 C7 . . 103.1(5) ?
N4 C3 Au1 . . 128.2(4) ?
C7 C3 Au1 . . 128.3(5) ?
N6 C7 C3 . . 106.5(5) ?
N6 C7 C32 . . 124.1(5) ?
C3 C7 C32 . . 129.3(6) ?
C13 C8 C9 . . 124.2(6) ?
C13 C8 N4 . . 118.2(6) ?
C9 C8 N4 . . 117.5(6) ?
C10 C9 C8 . . 116.0(6) ?
C10 C9 C14 . . 120.9(6) ?
C8 C9 C14 . . 123.1(6) ?
C11 C10 C9 . . 121.4(7) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 120.4(6) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 121.2(7) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C12 C13 C8 . . 116.6(6) ?
C12 C13 C17 . . 120.1(6) ?
C8 C13 C17 . . 123.2(6) ?
C9 C14 C15 . . 109.7(6) ?
C9 C14 C16 . . 111.4(7) ?
C15 C14 C16 . . 109.4(7) ?
C9 C14 H14 . . 108.8 ?
C15 C14 H14 . . 108.8 ?
C16 C14 H14 . . 108.8 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 C19 . . 111.2(7) ?
C13 C17 C18 . . 111.3(7) ?
C19 C17 C18 . . 110.8(7) ?
C13 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 124.7(6) ?
C21 C20 N6 . . 117.7(6) ?
C25 C20 N6 . . 117.6(6) ?
C20 C21 C22 . . 116.2(6) ?
C20 C21 C26 . . 122.9(6) ?
C22 C21 C26 . . 120.9(6) ?
C23 C22 C21 . . 120.9(7) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 120.8(7) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 121.1(7) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 116.3(6) ?
C24 C25 C29 . . 120.7(7) ?
C20 C25 C29 . . 123.0(6) ?
C21 C26 C27 . . 113.2(6) ?
C21 C26 C28 . . 110.4(6) ?
C27 C26 C28 . . 109.8(6) ?
C21 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C28 C26 H26 . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C31 C29 C25 . . 108.2(7) ?
C31 C29 C30 . . 109.8(10) ?
C25 C29 C30 . . 111.9(7) ?
C31 C29 H29 . . 109.0 ?
C25 C29 H29 . . 109.0 ?
C30 C29 H29 . . 109.0 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N33 C32 C37 . . 123.4(6) ?
N33 C32 C7 . . 119.0(6) ?
C37 C32 C7 . . 117.6(6) ?
N33 C34 C35 . . 122.6(7) ?
N33 C34 H34 . . 118.7 ?
C35 C34 H34 . . 118.7 ?
C36 C35 C34 . . 119.2(7) ?
C36 C35 H35 . . 120.4 ?
C34 C35 H35 . . 120.4 ?
C35 C36 C37 . . 118.6(7) ?
C35 C36 H36 . . 120.7 ?
C37 C36 H36 . . 120.7 ?
C36 C37 C32 . . 117.8(7) ?
C36 C37 H37 . . 121.1 ?
C32 C37 H37 . . 121.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N4 N5 N6 . . . . -0.4(7) ?
C8 N4 N5 N6 . . . . 178.4(5) ?
N4 N5 N6 C7 . . . . -0.1(7) ?
N4 N5 N6 C20 . . . . -179.6(5) ?
N5 N4 C3 C7 . . . . 0.7(7) ?
C8 N4 C3 C7 . . . . -178.0(6) ?
N5 N4 C3 Au1 . . . . -172.7(4) ?
C8 N4 C3 Au1 . . . . 8.6(9) ?
N5 N6 C7 C3 . . . . 0.6(7) ?
C20 N6 C7 C3 . . . . 180.0(6) ?
N5 N6 C7 C32 . . . . -174.6(6) ?
C20 N6 C7 C32 . . . . 4.8(10) ?
N4 C3 C7 N6 . . . . -0.7(7) ?
Au1 C3 C7 N6 . . . . 172.7(4) ?
N4 C3 C7 C32 . . . . 174.1(6) ?
Au1 C3 C7 C32 . . . . -12.4(10) ?
N5 N4 C8 C13 . . . . 89.7(7) ?
C3 N4 C8 C13 . . . . -91.7(8) ?
N5 N4 C8 C9 . . . . -89.7(7) ?
C3 N4 C8 C9 . . . . 88.9(8) ?
C13 C8 C9 C10 . . . . -0.9(10) ?
N4 C8 C9 C10 . . . . 178.4(6) ?
C13 C8 C9 C14 . . . . 179.1(6) ?
N4 C8 C9 C14 . . . . -1.5(9) ?
C8 C9 C10 C11 . . . . 1.7(10) ?
C14 C9 C10 C11 . . . . -178.4(7) ?
C9 C10 C11 C12 . . . . -0.6(11) ?
C10 C11 C12 C13 . . . . -1.5(11) ?
C11 C12 C13 C8 . . . . 2.2(10) ?
C11 C12 C13 C17 . . . . -179.6(7) ?
C9 C8 C13 C12 . . . . -1.0(10) ?
N4 C8 C13 C12 . . . . 179.6(6) ?
C9 C8 C13 C17 . . . . -179.1(7) ?
N4 C8 C13 C17 . . . . 1.5(10) ?
C10 C9 C14 C15 . . . . 61.8(9) ?
C8 C9 C14 C15 . . . . -118.2(8) ?
C10 C9 C14 C16 . . . . -59.4(10) ?
C8 C9 C14 C16 . . . . 120.5(8) ?
C12 C13 C17 C19 . . . . 55.5(10) ?
C8 C13 C17 C19 . . . . -126.5(8) ?
C12 C13 C17 C18 . . . . -68.7(9) ?
C8 C13 C17 C18 . . . . 109.4(8) ?
N5 N6 C20 C21 . . . . -80.8(8) ?
C7 N6 C20 C21 . . . . 99.8(8) ?
N5 N6 C20 C25 . . . . 101.4(7) ?
C7 N6 C20 C25 . . . . -77.9(8) ?
C25 C20 C21 C22 . . . . 0.0(10) ?
N6 C20 C21 C22 . . . . -177.5(6) ?
C25 C20 C21 C26 . . . . -179.2(6) ?
N6 C20 C21 C26 . . . . 3.3(9) ?
C20 C21 C22 C23 . . . . 0.7(10) ?
C26 C21 C22 C23 . . . . 180.0(7) ?
C21 C22 C23 C24 . . . . -0.6(12) ?
C22 C23 C24 C25 . . . . -0.4(13) ?
C23 C24 C25 C20 . . . . 1.1(11) ?
C23 C24 C25 C29 . . . . -176.1(7) ?
C21 C20 C25 C24 . . . . -0.9(10) ?
N6 C20 C25 C24 . . . . 176.7(6) ?
C21 C20 C25 C29 . . . . 176.2(6) ?
N6 C20 C25 C29 . . . . -6.2(10) ?
C20 C21 C26 C27 . . . . -140.8(7) ?
C22 C21 C26 C27 . . . . 40.0(9) ?
C20 C21 C26 C28 . . . . 95.6(8) ?
C22 C21 C26 C28 . . . . -83.6(8) ?
C24 C25 C29 C31 . . . . 64.9(12) ?
C20 C25 C29 C31 . . . . -112.1(11) ?
C24 C25 C29 C30 . . . . -56.1(10) ?
C20 C25 C29 C30 . . . . 126.9(8) ?
C34 N33 C32 C37 . . . . -0.7(10) ?
C34 N33 C32 C7 . . . . 177.7(6) ?
N6 C7 C32 N33 . . . . -45.0(9) ?
C3 C7 C32 N33 . . . . 141.0(7) ?
N6 C7 C32 C37 . . . . 133.5(7) ?
C3 C7 C32 C37 . . . . -40.5(10) ?
C32 N33 C34 C35 . . . . 0.5(10) ?
N33 C34 C35 C36 . . . . 0.0(11) ?
C34 C35 C36 C37 . . . . -0.2(11) ?
C35 C36 C37 C32 . . . . 0.0(10) ?
N33 C32 C37 C36 . . . . 0.6(10) ?
C7 C32 C37 C36 . . . . -177.9(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_PFL4P5_10
_database_code_depnum_ccdc_archive 'CCDC 2163616'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H44 N5 O, Cl, H2 O'
_chemical_formula_sum            'C37 H46 Cl N5 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         628.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.589(10)
_cell_length_b                   11.486(9)
_cell_length_c                   26.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.78(2)
_cell_angle_gamma                90
_cell_volume                     3508.(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.8240
_cell_measurement_theta_max      28.2983
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344

_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            107985
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
OH2 hydrogen atoms were located in the difference Fourier map and refined
freely
;

_reflns_number_total             8030
_reflns_number_gt                6967
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1481
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_number_reflns         8030
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+4.4012P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.29704(13) 0.36639(13) 0.33058(6) 0.0140(3) Uani d . . . 1 . .
N N2 0.38190(13) 0.28851(14) 0.33254(6) 0.0152(3) Uani d . . . 1 . .
N N3 0.41775(13) 0.27504(13) 0.38178(6) 0.0141(3) Uani d . . . 1 . .
C C4 0.35702(15) 0.34237(16) 0.41175(7) 0.0145(4) Uani d . . . 1 . .
C C5 0.27864(15) 0.40359(16) 0.37760(7) 0.0143(3) Uani d . . . 1 . .
C C6 0.23867(16) 0.39890(17) 0.28031(7) 0.0162(4) Uani d . . . 1 . .
C C7 0.28949(17) 0.48613(17) 0.25408(7) 0.0185(4) Uani d . . . 1 . .
C C8 0.23305(19) 0.51213(19) 0.20536(8) 0.0247(4) Uani d . . . 1 . .
H H8 0.263917 0.571036 0.185942 0.03 Uiso calc U . R 1 . .
C C9 0.1329(2) 0.4533(2) 0.18500(8) 0.0280(5) Uani d . . . 1 . .
H H9 0.096218 0.472153 0.151871 0.034 Uiso calc U . R 1 . .
C C10 0.08602(19) 0.3675(2) 0.21255(8) 0.0263(5) Uani d . . . 1 . .
H H10 0.017556 0.327958 0.197981 0.032 Uiso calc U . R 1 . .
C C11 0.13766(17) 0.33766(18) 0.26159(8) 0.0205(4) Uani d . . . 1 . .
C C12 0.39670(18) 0.55417(18) 0.27672(8) 0.0212(4) Uani d . . . 1 . .
H H12 0.431329 0.513997 0.308576 0.025 Uiso calc U . R 1 . .
C C13 0.4887(2) 0.5573(2) 0.24042(9) 0.0350(5) Uani d . . . 1 . .
H H13A 0.510231 0.477515 0.232464 0.053 Uiso calc U . R 1 . .
H H13B 0.557832 0.59888 0.256508 0.053 Uiso calc U . R 1 . .
H H13C 0.456903 0.597394 0.209068 0.053 Uiso calc U . R 1 . .
C C14 0.3605(2) 0.6777(2) 0.29076(9) 0.0310(5) Uani d . . . 1 . .
H H14A 0.324511 0.718012 0.260133 0.047 Uiso calc U . R 1 . .
H H14B 0.429386 0.720928 0.305925 0.047 Uiso calc U . R 1 . .
H H14C 0.304443 0.672626 0.315167 0.047 Uiso calc U . R 1 . .
C C15 0.08656(18) 0.24482(19) 0.29268(9) 0.0261(4) Uani d . . . 1 . .
H H15 0.118141 0.25875 0.329062 0.031 Uiso calc U . R 1 . .
C C16 0.1252(2) 0.1227(2) 0.27900(11) 0.0409(6) Uani d . . . 1 . .
H H16A 0.091224 0.103898 0.244175 0.061 Uiso calc U . R 1 . .
H H16B 0.098674 0.065757 0.30239 0.061 Uiso calc U . R 1 . .
H H16C 0.21031 0.12015 0.281662 0.061 Uiso calc U . R 1 . .
C C17 -0.0464(2) 0.2541(3) 0.28822(12) 0.0448(7) Uani d . . . 1 . .
H H17A -0.081089 0.228364 0.254395 0.067 Uiso calc U . R 1 . .
H H17B -0.068426 0.33515 0.293397 0.067 Uiso calc U . R 1 . .
H H17C -0.074677 0.204709 0.313998 0.067 Uiso calc U . R 1 . .
C C18 0.51031(16) 0.19122(16) 0.39692(7) 0.0158(4) Uani d . . . 1 . .
C C19 0.47761(17) 0.07592(17) 0.40428(7) 0.0185(4) Uani d . . . 1 . .
C C20 0.56932(19) -0.00296(18) 0.41683(8) 0.0238(4) Uani d . . . 1 . .
H H20 0.552136 -0.082614 0.421934 0.029 Uiso calc U . R 1 . .
C C21 0.68440(18) 0.03279(19) 0.42193(8) 0.0236(4) Uani d . . . 1 . .
H H21 0.744757 -0.022568 0.430517 0.028 Uiso calc U . R 1 . .
C C22 0.71287(17) 0.14867(18) 0.41465(7) 0.0208(4) Uani d . . . 1 . .
H H22 0.792325 0.171649 0.418491 0.025 Uiso calc U . R 1 . .
C C23 0.62554(16) 0.23165(17) 0.40173(7) 0.0174(4) Uani d . . . 1 . .
C C24 0.35162(18) 0.03530(18) 0.40113(8) 0.0217(4) Uani d . . . 1 . .
H H24 0.299547 0.102026 0.389237 0.026 Uiso calc U . R 1 . .
C C25 0.3254(2) -0.0655(2) 0.36363(10) 0.0322(5) Uani d . . . 1 . .
H H25A 0.341671 -0.041232 0.329985 0.048 Uiso calc U . R 1 . .
H H25B 0.243181 -0.087492 0.361769 0.048 Uiso calc U . R 1 . .
H H25C 0.374467 -0.13242 0.375148 0.048 Uiso calc U . R 1 . .
C C26 0.3260(2) -0.0011(2) 0.45409(9) 0.0310(5) Uani d . . . 1 . .
H H26A 0.243096 -0.019886 0.452615 0.046 Uiso calc U . R 1 . .
H H26B 0.345754 0.063036 0.478007 0.046 Uiso calc U . R 1 . .
H H26C 0.372725 -0.069662 0.465429 0.046 Uiso calc U . R 1 . .
C C27 0.65559(17) 0.35787(18) 0.39097(8) 0.0209(4) Uani d . . . 1 . .
H H27 0.587953 0.407538 0.397023 0.025 Uiso calc U . R 1 . .
C C28 0.7635(2) 0.4019(2) 0.42560(10) 0.0341(5) Uani d . . . 1 . .
H H28A 0.831926 0.357216 0.419037 0.051 Uiso calc U . R 1 . .
H H28B 0.751772 0.392148 0.461161 0.051 Uiso calc U . R 1 . .
H H28C 0.775695 0.484512 0.418728 0.051 Uiso calc U . R 1 . .
C C29 0.6735(2) 0.3718(2) 0.33489(9) 0.0297(5) Uani d . . . 1 . .
H H29A 0.60419 0.343793 0.313023 0.045 Uiso calc U . R 1 . .
H H29B 0.741452 0.32632 0.328342 0.045 Uiso calc U . R 1 . .
H H29C 0.686238 0.454109 0.327668 0.045 Uiso calc U . R 1 . .
C C30 0.37042(17) 0.33504(15) 0.46839(8) 0.0182(4) Uani d . . . 1 . .
C C31 0.27112(16) 0.30164(17) 0.48928(7) 0.0186(4) Uani d . . . 1 . .
H H31 0.200252 0.286432 0.467878 0.022 Uiso calc U . R 1 . .
C C32 0.27684(17) 0.29084(17) 0.54159(7) 0.0193(4) Uani d . . . 1 . .
H H32 0.210443 0.26669 0.556257 0.023 Uiso calc U . R 1 . .
C C33 0.38145(17) 0.31594(16) 0.57237(7) 0.0176(4) Uani d . . . 1 . .
C C34 0.47964(17) 0.34818(17) 0.55085(7) 0.0189(4) Uani d . . . 1 . .
H H34 0.551008 0.364384 0.571721 0.023 Uiso calc U . R 1 . .
C C35 0.47167(19) 0.35636(16) 0.49814(7) 0.0205(4) Uani d . . . 1 . .
H H35 0.538532 0.377236 0.48307 0.025 Uiso calc U . R 1 . .
O O36 0.39620(13) 0.31041(14) 0.62429(5) 0.0253(3) Uani d . . . 1 . .
C C37 0.3013(2) 0.2649(2) 0.64758(8) 0.0292(5) Uani d . . . 1 . .
H H37A 0.234986 0.318444 0.641667 0.044 Uiso calc U . R 1 . .
H H37B 0.32541 0.256507 0.684159 0.044 Uiso calc U . R 1 . .
H H37C 0.278589 0.188757 0.632867 0.044 Uiso calc U . R 1 . .
C C38 0.19411(16) 0.49598(17) 0.38666(7) 0.0170(4) Uani d . . . 1 . .
N N39 0.23160(16) 0.57238(16) 0.42295(7) 0.0259(4) Uani d . . . 1 . .
C C40 0.1552(2) 0.6572(2) 0.43003(9) 0.0310(5) Uani d . . . 1 . .
H H40 0.177605 0.714793 0.455088 0.037 Uiso calc U . R 1 . .
C C41 0.0462(2) 0.6640(2) 0.40256(9) 0.0352(6) Uani d . . . 1 . .
H H41 -0.006714 0.72433 0.408141 0.042 Uiso calc U . R 1 . .
C C42 0.0170(2) 0.5782(3) 0.36621(10) 0.0406(6) Uani d . . . 1 . .
H H42 -0.058227 0.579832 0.346931 0.049 Uiso calc U . R 1 . .
N N43 0.09120(16) 0.49306(19) 0.35726(7) 0.0305(4) Uani d . . . 1 . .
Cl Cl1S 0.03066(5) 0.13820(6) 0.42191(2) 0.03386(15) Uani d . . . 1 . .
O O1W 0.04608(18) 0.11630(17) 0.54478(8) 0.0392(4) Uani d . . . 1 . .
H H1W 0.016(2) 0.048(3) 0.5520(10) 0.031(7) Uiso d . . . 1 . .
H H2W 0.032(3) 0.123(3) 0.5113(15) 0.064(11) Uiso 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N2 . 1.325(2) ?
N1 C5 . 1.366(3) ?
N1 C6 . 1.463(3) ?
N2 N3 . 1.328(2) ?
N3 C4 . 1.372(2) ?
N3 C18 . 1.457(2) ?
C4 C5 . 1.386(3) ?
C4 C30 . 1.496(3) ?
C5 C38 . 1.486(3) ?
C6 C7 . 1.396(3) ?
C6 C11 . 1.398(3) ?
C7 C8 . 1.403(3) ?
C7 C12 . 1.521(3) ?
C8 C9 . 1.388(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.382(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.402(3) ?
C10 H10 . 0.95 ?
C11 C15 . 1.518(3) ?
C12 C13 . 1.533(3) ?
C12 C14 . 1.539(3) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.532(3) ?
C15 C17 . 1.533(3) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.398(3) ?
C18 C23 . 1.403(3) ?
C19 C20 . 1.402(3) ?
C19 C24 . 1.524(3) ?
C20 C21 . 1.384(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.391(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.399(3) ?
C22 H22 . 0.95 ?
C23 C27 . 1.527(3) ?
C24 C25 . 1.532(3) ?
C24 C26 . 1.537(3) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.535(3) ?
C27 C29 . 1.542(3) ?
C27 H27 . 1.0 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C35 . 1.346(3) ?
C30 C31 . 1.397(3) ?
C31 C32 . 1.389(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.398(3) ?
C32 H32 . 0.95 ?
C33 O36 . 1.370(3) ?
C33 C34 . 1.391(3) ?
C34 C35 . 1.396(3) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
O36 C37 . 1.432(3) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 N39 . 1.333(3) ?
C38 N43 . 1.335(3) ?
N39 C40 . 1.347(3) ?
C40 C41 . 1.373(4) ?
C40 H40 . 0.95 ?
C41 C42 . 1.390(4) ?
C41 H41 . 0.95 ?
C42 N43 . 1.345(3) ?
C42 H42 . 0.95 ?
O1W H1W . 0.89(3) ?
O1W H2W . 0.89(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C5 . . 112.47(15) ?
N2 N1 C6 . . 117.21(15) ?
C5 N1 C6 . . 130.32(16) ?
N1 N2 N3 . . 104.41(14) ?
N2 N3 C4 . . 113.01(15) ?
N2 N3 C18 . . 118.02(14) ?
C4 N3 C18 . . 128.93(16) ?
N3 C4 C5 . . 104.32(17) ?
N3 C4 C30 . . 124.22(16) ?
C5 C4 C30 . . 131.15(17) ?
N1 C5 C4 . . 105.77(16) ?
N1 C5 C38 . . 124.07(16) ?
C4 C5 C38 . . 130.09(17) ?
C7 C6 C11 . . 124.93(18) ?
C7 C6 N1 . . 117.77(17) ?
C11 C6 N1 . . 117.28(17) ?
C6 C7 C8 . . 116.05(19) ?
C6 C7 C12 . . 123.24(17) ?
C8 C7 C12 . . 120.67(18) ?
C9 C8 C7 . . 121.2(2) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 C8 . . 120.5(2) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 121.2(2) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C6 C11 C10 . . 116.09(19) ?
C6 C11 C15 . . 121.93(18) ?
C10 C11 C15 . . 121.99(19) ?
C7 C12 C13 . . 111.29(18) ?
C7 C12 C14 . . 109.54(17) ?
C13 C12 C14 . . 111.55(19) ?
C7 C12 H12 . . 108.1 ?
C13 C12 H12 . . 108.1 ?
C14 C12 H12 . . 108.1 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C11 C15 C16 . . 111.5(2) ?
C11 C15 C17 . . 111.78(19) ?
C16 C15 C17 . . 111.6(2) ?
C11 C15 H15 . . 107.2 ?
C16 C15 H15 . . 107.2 ?
C17 C15 H15 . . 107.2 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 124.97(17) ?
C19 C18 N3 . . 117.47(17) ?
C23 C18 N3 . . 117.55(17) ?
C18 C19 C20 . . 115.74(19) ?
C18 C19 C24 . . 123.91(17) ?
C20 C19 C24 . . 120.32(19) ?
C21 C20 C19 . . 121.4(2) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 C22 . . 120.91(18) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C21 C22 C23 . . 120.6(2) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C22 C23 C18 . . 116.42(19) ?
C22 C23 C27 . . 121.14(18) ?
C18 C23 C27 . . 122.37(17) ?
C19 C24 C25 . . 111.81(17) ?
C19 C24 C26 . . 109.61(18) ?
C25 C24 C26 . . 110.20(19) ?
C19 C24 H24 . . 108.4 ?
C25 C24 H24 . . 108.4 ?
C26 C24 H24 . . 108.4 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C23 C27 C28 . . 112.84(18) ?
C23 C27 C29 . . 110.12(17) ?
C28 C27 C29 . . 109.94(19) ?
C23 C27 H27 . . 107.9 ?
C28 C27 H27 . . 107.9 ?
C29 C27 H27 . . 107.9 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C35 C30 C31 . . 121.03(19) ?
C35 C30 C4 . . 123.03(17) ?
C31 C30 C4 . . 115.92(18) ?
C32 C31 C30 . . 119.50(18) ?
C32 C31 H31 . . 120.3 ?
C30 C31 H31 . . 120.3 ?
C31 C32 C33 . . 119.21(18) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
O36 C33 C34 . . 115.44(17) ?
O36 C33 C32 . . 124.12(18) ?
C34 C33 C32 . . 120.44(19) ?
C33 C34 C35 . . 118.98(18) ?
C33 C34 H34 . . 120.5 ?
C35 C34 H34 . . 120.5 ?
C30 C35 C34 . . 120.80(19) ?
C30 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C33 O36 C37 . . 117.05(16) ?
O36 C37 H37A . . 109.5 ?
O36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
O36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N39 C38 N43 . . 128.20(18) ?
N39 C38 C5 . . 115.48(17) ?
N43 C38 C5 . . 116.32(18) ?
C38 N39 C40 . . 114.92(19) ?
N39 C40 C41 . . 122.8(2) ?
N39 C40 H40 . . 118.6 ?
C41 C40 H40 . . 118.6 ?
C40 C41 C42 . . 116.7(2) ?
C40 C41 H41 . . 121.6 ?
C42 C41 H41 . . 121.6 ?
N43 C42 C41 . . 122.5(2) ?
N43 C42 H42 . . 118.7 ?
C41 C42 H42 . . 118.7 ?
C38 N43 C42 . . 114.8(2) ?
H1W O1W H2W . . 105.(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 N2 N3 . . . . 0.5(2) ?
C6 N1 N2 N3 . . . . -179.47(15) ?
N1 N2 N3 C4 . . . . 0.4(2) ?
N1 N2 N3 C18 . . . . 178.46(15) ?
N2 N3 C4 C5 . . . . -1.1(2) ?
C18 N3 C4 C5 . . . . -178.87(17) ?
N2 N3 C4 C30 . . . . 173.16(17) ?
C18 N3 C4 C30 . . . . -4.6(3) ?
N2 N1 C5 C4 . . . . -1.1(2) ?
C6 N1 C5 C4 . . . . 178.81(18) ?
N2 N1 C5 C38 . . . . 176.03(17) ?
C6 N1 C5 C38 . . . . -4.0(3) ?
N3 C4 C5 N1 . . . . 1.26(19) ?
C30 C4 C5 N1 . . . . -172.40(19) ?
N3 C4 C5 C38 . . . . -175.67(18) ?
C30 C4 C5 C38 . . . . 10.7(3) ?
N2 N1 C6 C7 . . . . -84.9(2) ?
C5 N1 C6 C7 . . . . 95.1(2) ?
N2 N1 C6 C11 . . . . 93.3(2) ?
C5 N1 C6 C11 . . . . -86.6(2) ?
C11 C6 C7 C8 . . . . -0.1(3) ?
N1 C6 C7 C8 . . . . 177.97(16) ?
C11 C6 C7 C12 . . . . 177.36(18) ?
N1 C6 C7 C12 . . . . -4.5(3) ?
C6 C7 C8 C9 . . . . -0.2(3) ?
C12 C7 C8 C9 . . . . -177.79(19) ?
C7 C8 C9 C10 . . . . 0.2(3) ?
C8 C9 C10 C11 . . . . 0.2(3) ?
C7 C6 C11 C10 . . . . 0.5(3) ?
N1 C6 C11 C10 . . . . -177.61(17) ?
C7 C6 C11 C15 . . . . -179.18(18) ?
N1 C6 C11 C15 . . . . 2.7(3) ?
C9 C10 C11 C6 . . . . -0.5(3) ?
C9 C10 C11 C15 . . . . 179.2(2) ?
C6 C7 C12 C13 . . . . 130.8(2) ?
C8 C7 C12 C13 . . . . -51.8(3) ?
C6 C7 C12 C14 . . . . -105.4(2) ?
C8 C7 C12 C14 . . . . 72.0(2) ?
C6 C11 C15 C16 . . . . -96.9(2) ?
C10 C11 C15 C16 . . . . 83.5(3) ?
C6 C11 C15 C17 . . . . 137.5(2) ?
C10 C11 C15 C17 . . . . -42.2(3) ?
N2 N3 C18 C19 . . . . -88.3(2) ?
C4 N3 C18 C19 . . . . 89.4(2) ?
N2 N3 C18 C23 . . . . 90.1(2) ?
C4 N3 C18 C23 . . . . -92.2(2) ?
C23 C18 C19 C20 . . . . -0.7(3) ?
N3 C18 C19 C20 . . . . 177.53(16) ?
C23 C18 C19 C24 . . . . 177.14(18) ?
N3 C18 C19 C24 . . . . -4.6(3) ?
C18 C19 C20 C21 . . . . 0.6(3) ?
C24 C19 C20 C21 . . . . -177.36(19) ?
C19 C20 C21 C22 . . . . -0.1(3) ?
C20 C21 C22 C23 . . . . -0.3(3) ?
C21 C22 C23 C18 . . . . 0.2(3) ?
C21 C22 C23 C27 . . . . -176.82(18) ?
C19 C18 C23 C22 . . . . 0.3(3) ?
N3 C18 C23 C22 . . . . -177.93(16) ?
C19 C18 C23 C27 . . . . 177.34(18) ?
N3 C18 C23 C27 . . . . -0.9(3) ?
C18 C19 C24 C25 . . . . 125.8(2) ?
C20 C19 C24 C25 . . . . -56.4(3) ?
C18 C19 C24 C26 . . . . -111.7(2) ?
C20 C19 C24 C26 . . . . 66.1(2) ?
C22 C23 C27 C28 . . . . -37.3(3) ?
C18 C23 C27 C28 . . . . 145.81(19) ?
C22 C23 C27 C29 . . . . 85.9(2) ?
C18 C23 C27 C29 . . . . -90.9(2) ?
N3 C4 C30 C35 . . . . 60.9(3) ?
C5 C4 C30 C35 . . . . -126.6(2) ?
N3 C4 C30 C31 . . . . -117.7(2) ?
C5 C4 C30 C31 . . . . 54.9(3) ?
C35 C30 C31 C32 . . . . 0.3(3) ?
C4 C30 C31 C32 . . . . 178.92(17) ?
C30 C31 C32 C33 . . . . 1.3(3) ?
C31 C32 C33 O36 . . . . 178.69(18) ?
C31 C32 C33 C34 . . . . -1.8(3) ?
O36 C33 C34 C35 . . . . -179.71(17) ?
C32 C33 C34 C35 . . . . 0.7(3) ?
C31 C30 C35 C34 . . . . -1.4(3) ?
C4 C30 C35 C34 . . . . -179.92(17) ?
C33 C34 C35 C30 . . . . 0.9(3) ?
C34 C33 O36 C37 . . . . -173.12(18) ?
C32 C33 O36 C37 . . . . 6.4(3) ?
N1 C5 C38 N39 . . . . -137.60(19) ?
C4 C5 C38 N39 . . . . 38.8(3) ?
N1 C5 C38 N43 . . . . 41.6(3) ?
C4 C5 C38 N43 . . . . -141.9(2) ?
N43 C38 N39 C40 . . . . -0.6(3) ?
C5 C38 N39 C40 . . . . 178.58(18) ?
C38 N39 C40 C41 . . . . 0.9(3) ?
N39 C40 C41 C42 . . . . -0.2(4) ?
C40 C41 C42 N43 . . . . -0.9(4) ?
N39 C38 N43 C42 . . . . -0.5(3) ?
C5 C38 N43 C42 . . . . -179.6(2) ?
C41 C42 N43 C38 . . . . 1.2(4) ?

####################################################################### 
# 
# 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_PFL4P1
_database_code_depnum_ccdc_archive 'CCDC 2163610'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H37 Au Cl N5, 0.5 (C4 H10 O)'
_chemical_formula_sum            'C32 H42 Au Cl N5 O0.46'
_chemical_formula_iupac          ?
_chemical_formula_weight         736.44

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.426(7)
_cell_length_b                   12.481(9)
_cell_length_c                   15.289(12)
_cell_angle_alpha                108.17(2)
_cell_angle_beta                 91.20(3)
_cell_angle_gamma                110.83(2)
_cell_volume                     1580.(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.6949
_cell_measurement_theta_max      29.9726
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             737

_exptl_absorpt_coefficient_mu    4.771
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            172440
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_full        30.74
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             9738
_reflns_number_gt                8553
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0854
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_number_reflns         9738
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+7.5496P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.477
_refine_diff_density_min         -2.675
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.09216(2) 0.27948(2) 0.28446(2) 0.01749(4) Uani d . . . 1.0 . .
Cl AL2 -0.12978(11) 0.16583(9) 0.32197(7) 0.02536(19) Uani d . . . 1.0 . .
C C3 0.2873(4) 0.3816(3) 0.2519(2) 0.0116(6) Uani d . . . 1.0 . .
N N4 0.3384(3) 0.3507(3) 0.1700(2) 0.0144(5) Uani d . . . 1.0 . .
N N5 0.4700(3) 0.4342(3) 0.1638(2) 0.0162(6) Uani d . . . 1.0 . .
N N6 0.5036(3) 0.5210(3) 0.2463(2) 0.0155(5) Uani d . . . 1.0 . .
C C7 0.3963(4) 0.4934(3) 0.3026(2) 0.0156(6) Uani d . . . 1.0 . .
C C8 0.2698(4) 0.2397(3) 0.0905(2) 0.0148(6) Uani d . . . 1.0 . .
C C9 0.3049(4) 0.1397(3) 0.0889(3) 0.0169(6) Uani d . . . 1.0 . .
C C10 0.2412(4) 0.0356(3) 0.0101(3) 0.0194(7) Uani d . . . 1.0 . .
H H10 0.261325 -0.03492 0.006508 0.023 Uiso calc U . R 1.0 . .
C C11 0.1493(4) 0.0326(3) -0.0629(3) 0.0200(7) Uani d . . . 1.0 . .
H H11 0.109512 -0.038696 -0.116729 0.024 Uiso calc U . R 1.0 . .
C C12 0.1153(4) 0.1328(4) -0.0580(3) 0.0201(7) Uani d . . . 1.0 . .
H H12 0.050767 0.129155 -0.108325 0.024 Uiso calc U . R 1.0 . .
C C13 0.1741(4) 0.2396(3) 0.0196(3) 0.0169(6) Uani d . . . 1.0 . .
C C14 0.4045(5) 0.1408(4) 0.1684(3) 0.0222(7) Uani d . . . 1.0 . .
H H14 0.440109 0.223729 0.217017 0.027 Uiso calc U . R 1.0 . .
C C15 0.5455(6) 0.1173(5) 0.1363(4) 0.0376(11) Uani d . . . 1.0 . .
H H15A 0.513744 0.034705 0.090746 0.056 Uiso calc U . R 1.0 . .
H H15B 0.612135 0.125105 0.189882 0.056 Uiso calc U . R 1.0 . .
H H15C 0.601654 0.176815 0.107476 0.056 Uiso calc U . R 1.0 . .
C C16 0.3117(6) 0.0479(4) 0.2124(3) 0.0325(10) Uani d . . . 1.0 . .
H H16A 0.271565 -0.033921 0.165211 0.049 Uiso calc U . R 1.0 . .
H H16B 0.226059 0.068812 0.236777 0.049 Uiso calc U . R 1.0 . .
H H16C 0.378088 0.049393 0.263315 0.049 Uiso calc U . R 1.0 . .
C C17 0.1380(4) 0.3504(4) 0.0249(3) 0.0207(7) Uani d . . . 1.0 . .
H H17 0.169069 0.407422 0.090834 0.025 Uiso calc U . R 1.0 . .
C C18 0.2313(6) 0.4168(5) -0.0361(4) 0.0357(11) Uani d . . . 1.0 . .
H H18A 0.204895 0.362047 -0.100992 0.054 Uiso calc U . R 1.0 . .
H H18B 0.341005 0.442216 -0.015365 0.054 Uiso calc U . R 1.0 . .
H H18C 0.207969 0.488842 -0.030957 0.054 Uiso calc U . R 1.0 . .
C C19 -0.0338(5) 0.3163(5) -0.0012(5) 0.0418(13) Uani d . . . 1.0 . .
H H19A -0.066786 0.261937 -0.066194 0.063 Uiso calc U . R 1.0 . .
H H19B -0.053549 0.390423 0.006407 0.063 Uiso calc U . R 1.0 . .
H H19C -0.090993 0.274736 0.039326 0.063 Uiso calc U . R 1.0 . .
C C20 0.6320(4) 0.6348(3) 0.2618(3) 0.0174(6) Uani d . . . 1.0 . .
C C21 0.6025(4) 0.7257(4) 0.2386(3) 0.0204(7) Uani d . . . 1.0 . .
C C22 0.7258(5) 0.8375(4) 0.2584(3) 0.0256(8) Uani d . . . 1.0 . .
H H22 0.710531 0.902686 0.24563 0.031 Uiso calc U . R 1.0 . .
C C23 0.8693(5) 0.8540(4) 0.2962(3) 0.0311(9) Uani d . . . 1.0 . .
H H23 0.951732 0.930518 0.309259 0.037 Uiso calc U . R 1.0 . .
C C24 0.8949(5) 0.7605(4) 0.3154(3) 0.0300(9) Uani d . . . 1.0 . .
H H24 0.995544 0.7731 0.339546 0.036 Uiso calc U . R 1.0 . .
C C25 0.7758(4) 0.6480(4) 0.3001(3) 0.0220(7) Uani d . . . 1.0 . .
C C26 0.4463(5) 0.7077(4) 0.1944(3) 0.0230(8) Uani d . . . 1.0 . .
H H26 0.381648 0.618531 0.172999 0.028 Uiso calc U . R 1.0 . .
C C27 0.4578(5) 0.7481(5) 0.1091(3) 0.0314(9) Uani d . . . 1.0 . .
H H27A 0.508995 0.704547 0.064646 0.047 Uiso calc U . R 1.0 . .
H H27B 0.517287 0.836114 0.128478 0.047 Uiso calc U . R 1.0 . .
H H27C 0.354578 0.729561 0.079615 0.047 Uiso calc U . R 1.0 . .
C C28 0.3659(7) 0.7737(6) 0.2647(4) 0.0441(13) Uani d . . . 1.0 . .
H H28A 0.267246 0.76279 0.233655 0.066 Uiso calc U . R 1.0 . .
H H28B 0.430482 0.860862 0.290399 0.066 Uiso calc U . R 1.0 . .
H H28C 0.348515 0.739848 0.315177 0.066 Uiso calc U . R 1.0 . .
C C29 0.8026(5) 0.5452(4) 0.3204(3) 0.0270(8) Uani d . . . 1.0 . .
H H29 0.701744 0.488495 0.328376 0.032 Uiso calc U . R 1.0 . .
C C30 0.9132(6) 0.5893(5) 0.4095(4) 0.0413(12) Uani d . . . 1.0 . .
H H30A 0.922919 0.519029 0.421009 0.062 Uiso calc U . R 1.0 . .
H H30B 0.874027 0.633334 0.461757 0.062 Uiso calc U . R 1.0 . .
H H30C 1.013968 0.643781 0.403116 0.062 Uiso calc U . R 1.0 . .
C C31 0.8588(7) 0.4734(6) 0.2374(4) 0.0468(14) Uani d . . . 1.0 . .
H H31A 0.783587 0.442789 0.181339 0.07 Uiso calc U . R 1.0 . .
H H31B 0.870987 0.404558 0.249912 0.07 Uiso calc U . R 1.0 . .
H H31C 0.957654 0.526971 0.227843 0.07 Uiso calc U . R 1.0 . .
C C32 0.4081(4) 0.5723(3) 0.4001(3) 0.0176(7) Uani d . . . 1.0 . .
N N33 0.2800(4) 0.5863(3) 0.4235(2) 0.0243(7) Uani d . . . 1.0 . .
C C34 0.2895(5) 0.6539(4) 0.5126(3) 0.0282(9) Uani d . . . 1.0 . .
H H34 0.20124 0.667781 0.533506 0.034 Uiso calc U . R 1.0 . .
C C35 0.4232(5) 0.7040(4) 0.5748(3) 0.0268(8) Uani d . . . 1.0 . .
H H35 0.428384 0.751059 0.637876 0.032 Uiso calc U . R 1.0 . .
C C36 0.5491(5) 0.6827(4) 0.5414(3) 0.0258(8) Uani d . . . 1.0 . .
H H36 0.642774 0.716434 0.58268 0.031 Uiso calc U . R 1.0 . .
N N37 0.5436(4) 0.6160(3) 0.4526(2) 0.0215(6) Uani d . . . 1.0 . .
C C2S 0.7070(11) 1.0378(6) 0.5049(5) 0.074(2) Uani d . . . 1.0 . .
H H2SA 0.719659 1.044043 0.442292 0.088 Uiso calc U P R 0.464(15) A 1
H H2SB 0.750158 1.120941 0.551841 0.088 Uiso calc U P R 0.464(15) A 1
H H2SC 0.767405 0.99965 0.527573 0.088 Uiso d U P R 0.536(15) A 2
H H2SD 0.74286 1.124369 0.543081 0.088 Uiso d U P R 0.536(15) A 2
H H2SE 0.719161 1.030122 0.439962 0.088 Uiso d U P R 0.536(15) A 2
O O1S 0.5391(7) 0.9748(5) 0.5108(4) 0.0579(14) Uiso d . P . 0.464(15) A 1
C C1S 0.7740(13) 0.9710(11) 0.5209(9) 0.041(3) Uani d . P . 0.464(15) A 1
H H1SA 0.761698 0.967037 0.583427 0.049 Uiso calc U P R 0.464(15) A 1
H H1SB 0.8835 1.006471 0.516717 0.049 Uiso calc U P R 0.464(15) A 1
H H1SC 0.728034 0.888668 0.474771 0.049 Uiso calc U P R 0.464(15) A 1
C C3S 0.5391(7) 0.9748(5) 0.5108(4) 0.0579(14) Uiso d . P . 0.536(15) A 2
H H3SA 0.50179 0.887536 0.469777 0.069 Uiso d U P R 0.536(15) A 2
H H3SB 0.530314 0.97513 0.576078 0.069 Uiso d U P R 0.536(15) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C3 . 2.006(4) ?
Au1 AL2 . 2.2728(16) ?
C3 N4 . 1.343(4) ?
C3 C7 . 1.370(5) ?
N4 N5 . 1.334(4) ?
N4 C8 . 1.448(4) ?
N5 N6 . 1.323(4) ?
N6 C7 . 1.363(5) ?
N6 C20 . 1.447(5) ?
C7 C32 . 1.485(5) ?
C8 C9 . 1.394(5) ?
C8 C13 . 1.395(5) ?
C9 C10 . 1.393(5) ?
C9 C14 . 1.513(5) ?
C10 C11 . 1.382(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.398(5) ?
C12 H12 . 0.95 ?
C13 C17 . 1.516(5) ?
C14 C15 . 1.519(6) ?
C14 C16 . 1.534(6) ?
C14 H14 . 1.0 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.526(6) ?
C17 C19 . 1.529(6) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C25 . 1.398(5) ?
C20 C21 . 1.401(5) ?
C21 C22 . 1.399(5) ?
C21 C26 . 1.518(6) ?
C22 C23 . 1.379(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.385(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.396(6) ?
C24 H24 . 0.95 ?
C25 C29 . 1.510(6) ?
C26 C28 . 1.527(7) ?
C26 C27 . 1.531(6) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.520(6) ?
C29 C31 . 1.533(7) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 N33 . 1.321(5) ?
C32 N37 . 1.327(5) ?
N33 C34 . 1.342(5) ?
C34 C35 . 1.379(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(6) ?
C35 H35 . 0.95 ?
C36 N37 . 1.342(5) ?
C36 H36 . 0.95 ?
C2S C1S . 1.285(15) ?
C2S C3S . 1.515(10) ?
C2S O1S . 1.515(10) ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C2S H2SC . 0.98 ?
C2S H2SD . 0.98 ?
C2S H2SE . 0.98 ?
O1S O1S 2_676 1.223(11) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C3S H3SA . 0.9976 ?
C3S H3SB . 1.0027 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Au1 AL2 . . 179.30(9) ?
N4 C3 C7 . . 104.3(3) ?
N4 C3 Au1 . . 125.0(2) ?
C7 C3 Au1 . . 130.8(3) ?
N5 N4 C3 . . 114.2(3) ?
N5 N4 C8 . . 117.6(3) ?
C3 N4 C8 . . 128.2(3) ?
N6 N5 N4 . . 103.0(3) ?
N5 N6 C7 . . 112.4(3) ?
N5 N6 C20 . . 118.9(3) ?
C7 N6 C20 . . 128.3(3) ?
N6 C7 C3 . . 106.1(3) ?
N6 C7 C32 . . 123.8(3) ?
C3 C7 C32 . . 130.0(3) ?
C9 C8 C13 . . 124.0(3) ?
C9 C8 N4 . . 117.9(3) ?
C13 C8 N4 . . 118.1(3) ?
C10 C9 C8 . . 116.5(3) ?
C10 C9 C14 . . 120.6(3) ?
C8 C9 C14 . . 122.9(3) ?
C11 C10 C9 . . 121.4(4) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C12 C11 C10 . . 120.2(3) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C13 . . 121.2(4) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C8 C13 C12 . . 116.6(3) ?
C8 C13 C17 . . 122.0(3) ?
C12 C13 C17 . . 121.4(3) ?
C9 C14 C15 . . 111.1(4) ?
C9 C14 C16 . . 110.6(3) ?
C15 C14 C16 . . 111.1(4) ?
C9 C14 H14 . . 107.9 ?
C15 C14 H14 . . 107.9 ?
C16 C14 H14 . . 107.9 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 C18 . . 110.5(3) ?
C13 C17 C19 . . 111.7(3) ?
C18 C17 C19 . . 111.0(4) ?
C13 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C25 C20 C21 . . 124.3(4) ?
C25 C20 N6 . . 118.5(3) ?
C21 C20 N6 . . 117.2(3) ?
C22 C21 C20 . . 116.6(4) ?
C22 C21 C26 . . 120.1(4) ?
C20 C21 C26 . . 123.3(3) ?
C23 C22 C21 . . 120.7(4) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 120.9(4) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 121.3(4) ?
C23 C24 H24 . . 119.3 ?
C25 C24 H24 . . 119.3 ?
C24 C25 C20 . . 116.1(4) ?
C24 C25 C29 . . 121.7(4) ?
C20 C25 C29 . . 122.1(4) ?
C21 C26 C28 . . 111.5(4) ?
C21 C26 C27 . . 111.6(3) ?
C28 C26 C27 . . 110.6(4) ?
C21 C26 H26 . . 107.7 ?
C28 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C29 C30 . . 112.7(4) ?
C25 C29 C31 . . 110.0(4) ?
C30 C29 C31 . . 110.9(4) ?
C25 C29 H29 . . 107.7 ?
C30 C29 H29 . . 107.7 ?
C31 C29 H29 . . 107.7 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N33 C32 N37 . . 128.8(4) ?
N33 C32 C7 . . 115.1(3) ?
N37 C32 C7 . . 116.1(3) ?
C32 N33 C34 . . 115.0(4) ?
N33 C34 C35 . . 122.1(4) ?
N33 C34 H34 . . 119.0 ?
C35 C34 H34 . . 119.0 ?
C34 C35 C36 . . 117.1(4) ?
C34 C35 H35 . . 121.4 ?
C36 C35 H35 . . 121.4 ?
N37 C36 C35 . . 122.2(4) ?
N37 C36 H36 . . 118.9 ?
C35 C36 H36 . . 118.9 ?
C32 N37 C36 . . 114.7(4) ?
C1S C2S O1S . . 105.6(7) ?
C1S C2S H2SA . . 110.6 ?
O1S C2S H2SA . . 110.6 ?
C1S C2S H2SB . . 110.6 ?
O1S C2S H2SB . . 110.6 ?
H2SA C2S H2SB . . 108.7 ?
C3S C2S H2SC . . 109.5 ?
C3S C2S H2SD . . 109.6 ?
H2SC C2S H2SD . . 109.5 ?
C3S C2S H2SE . . 109.3 ?
H2SC C2S H2SE . . 109.5 ?
H2SD C2S H2SE . . 109.5 ?
O1S O1S C2S 2_676 . 111.6(8) ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C2S C3S H3SA . . 109.4 ?
C2S C3S H3SB . . 108.2 ?
H3SA C3S H3SB . . 106.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C3 N4 N5 . . . . -0.7(4) ?
Au1 C3 N4 N5 . . . . 178.9(2) ?
C7 C3 N4 C8 . . . . 178.4(3) ?
Au1 C3 N4 C8 . . . . -1.9(5) ?
C3 N4 N5 N6 . . . . 0.6(4) ?
C8 N4 N5 N6 . . . . -178.6(3) ?
N4 N5 N6 C7 . . . . -0.3(4) ?
N4 N5 N6 C20 . . . . -172.9(3) ?
N5 N6 C7 C3 . . . . -0.2(4) ?
C20 N6 C7 C3 . . . . 171.6(3) ?
N5 N6 C7 C32 . . . . 177.5(3) ?
C20 N6 C7 C32 . . . . -10.7(6) ?
N4 C3 C7 N6 . . . . 0.5(4) ?
Au1 C3 C7 N6 . . . . -179.1(2) ?
N4 C3 C7 C32 . . . . -177.0(3) ?
Au1 C3 C7 C32 . . . . 3.4(6) ?
N5 N4 C8 C9 . . . . 93.3(4) ?
C3 N4 C8 C9 . . . . -85.8(4) ?
N5 N4 C8 C13 . . . . -86.0(4) ?
C3 N4 C8 C13 . . . . 94.9(4) ?
C13 C8 C9 C10 . . . . 1.3(5) ?
N4 C8 C9 C10 . . . . -177.9(3) ?
C13 C8 C9 C14 . . . . -177.7(4) ?
N4 C8 C9 C14 . . . . 3.0(5) ?
C8 C9 C10 C11 . . . . 0.6(6) ?
C14 C9 C10 C11 . . . . 179.7(4) ?
C9 C10 C11 C12 . . . . -1.8(6) ?
C10 C11 C12 C13 . . . . 1.0(6) ?
C9 C8 C13 C12 . . . . -2.0(5) ?
N4 C8 C13 C12 . . . . 177.2(3) ?
C9 C8 C13 C17 . . . . 179.3(3) ?
N4 C8 C13 C17 . . . . -1.4(5) ?
C11 C12 C13 C8 . . . . 0.9(6) ?
C11 C12 C13 C17 . . . . 179.5(4) ?
C10 C9 C14 C15 . . . . 60.7(5) ?
C8 C9 C14 C15 . . . . -120.3(4) ?
C10 C9 C14 C16 . . . . -63.3(5) ?
C8 C9 C14 C16 . . . . 115.7(4) ?
C8 C13 C17 C18 . . . . 102.6(4) ?
C12 C13 C17 C18 . . . . -76.0(5) ?
C8 C13 C17 C19 . . . . -133.2(4) ?
C12 C13 C17 C19 . . . . 48.2(5) ?
N5 N6 C20 C25 . . . . -93.1(4) ?
C7 N6 C20 C25 . . . . 95.6(5) ?
N5 N6 C20 C21 . . . . 87.9(4) ?
C7 N6 C20 C21 . . . . -83.4(5) ?
C25 C20 C21 C22 . . . . -2.1(6) ?
N6 C20 C21 C22 . . . . 176.8(3) ?
C25 C20 C21 C26 . . . . 178.1(4) ?
N6 C20 C21 C26 . . . . -2.9(6) ?
C20 C21 C22 C23 . . . . 2.0(6) ?
C26 C21 C22 C23 . . . . -178.3(4) ?
C21 C22 C23 C24 . . . . 0.0(7) ?
C22 C23 C24 C25 . . . . -2.1(7) ?
C23 C24 C25 C20 . . . . 1.9(7) ?
C23 C24 C25 C29 . . . . 179.7(4) ?
C21 C20 C25 C24 . . . . 0.2(6) ?
N6 C20 C25 C24 . . . . -178.7(4) ?
C21 C20 C25 C29 . . . . -177.5(4) ?
N6 C20 C25 C29 . . . . 3.5(6) ?
C22 C21 C26 C28 . . . . -74.7(5) ?
C20 C21 C26 C28 . . . . 105.0(5) ?
C22 C21 C26 C27 . . . . 49.5(5) ?
C20 C21 C26 C27 . . . . -130.8(4) ?
C24 C25 C29 C30 . . . . 39.9(6) ?
C20 C25 C29 C30 . . . . -142.5(4) ?
C24 C25 C29 C31 . . . . -84.4(5) ?
C20 C25 C29 C31 . . . . 93.2(5) ?
N6 C7 C32 N33 . . . . 136.3(4) ?
C3 C7 C32 N33 . . . . -46.5(5) ?
N6 C7 C32 N37 . . . . -45.6(5) ?
C3 C7 C32 N37 . . . . 131.5(4) ?
N37 C32 N33 C34 . . . . -0.1(6) ?
C7 C32 N33 C34 . . . . 177.7(4) ?
C32 N33 C34 C35 . . . . -0.4(7) ?
N33 C34 C35 C36 . . . . 0.6(7) ?
C34 C35 C36 N37 . . . . -0.3(7) ?
N33 C32 N37 C36 . . . . 0.4(6) ?
C7 C32 N37 C36 . . . . -177.4(3) ?
C35 C36 N37 C32 . . . . -0.2(6) ?
C1S C2S O1S O1S . . . 2_676 -174.5(9) ?

####################################################################### 
# 
# 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_PFL3P39
_database_code_depnum_ccdc_archive 'CCDC 2163611'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H38 Au Cl2 N4, F6 Sb, C4 H10 O, O H2'
_chemical_formula_sum            'C35 H50 Au Cl2 F6 N4 O2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         1062.40

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5020(6)
_cell_length_b                   15.3475(8)
_cell_length_c                   22.3529(11)
_cell_angle_alpha                83.846(2)
_cell_angle_beta                 81.645(2)
_cell_angle_gamma                79.159(2)
_cell_volume                     4153.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      3.0369
_cell_measurement_theta_max      28.2490
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088

_exptl_absorpt_coefficient_mu    4.368
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.60

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            253080
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             20753
_reflns_number_gt                17621
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1402
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_number_reflns         20753
_refine_ls_number_parameters     933
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+83.9051P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.225
_refine_diff_density_min         -3.184
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.10211(2) 0.61245(2) 0.26089(2) 0.02277(8) Uani d . . . 1 . .
Cl Cl2 -0.07096(16) 0.69186(17) 0.26847(9) 0.0315(5) Uani d . . . 1 . .
Cl Cl3 0.13475(18) 0.67977(17) 0.34201(10) 0.0330(5) Uani d . . . 1 . .
N N5 0.0136(5) 0.5353(5) 0.1549(3) 0.0207(14) Uani d . . . 1 . .
N N6 0.0573(5) 0.4771(6) 0.1128(3) 0.0270(16) Uani d . . . 1 . .
N N7 0.1614(5) 0.4512(6) 0.1238(3) 0.0248(16) Uani d . . . 1 . .
N N10 0.2603(5) 0.5378(5) 0.2470(3) 0.0176(13) Uani d . . . 1 . .
C C4 0.0860(6) 0.5461(6) 0.1905(3) 0.0206(16) Uani d . . . 1 . .
C C8 0.1828(6) 0.4915(6) 0.1707(3) 0.0207(16) Uani d . . . 1 . .
C C9 0.2806(6) 0.4862(6) 0.1989(4) 0.0206(16) Uani d . . . 1 . .
C C11 0.3379(7) 0.5417(6) 0.2805(4) 0.0246(17) Uani d . . . 1 . .
H H11 0.322629 0.578131 0.313574 0.029 Uiso calc U . R 1 . .
C C12 0.4434(7) 0.4913(6) 0.2668(4) 0.0238(17) Uani d . . . 1 . .
H H12 0.49912 0.493164 0.291105 0.029 Uiso calc U . R 1 . .
C C13 0.4663(7) 0.4394(6) 0.2188(4) 0.0260(18) Uani d . . . 1 . .
H H13 0.537836 0.406143 0.209266 0.031 Uiso calc U . R 1 . .
C C14 0.3834(6) 0.4361(6) 0.1839(4) 0.0234(17) Uani d . . . 1 . .
H H14 0.397189 0.400198 0.150557 0.028 Uiso calc U . R 1 . .
C C15 -0.1026(7) 0.5725(8) 0.1568(4) 0.032(2) Uani d . . . 1 . .
C C16 -0.1323(7) 0.6528(8) 0.1229(4) 0.0361(17) Uani d . . . 1 . .
C C17 -0.2456(8) 0.6852(9) 0.1252(5) 0.043(3) Uani d . . . 1 . .
H H17 -0.271023 0.740058 0.103417 0.051 Uiso calc U . R 1 . .
C C18 -0.3190(8) 0.6384(9) 0.1585(5) 0.048(3) Uani d . . . 1 . .
H H18 -0.395279 0.659928 0.158134 0.057 Uiso calc U . R 1 . .
C C19 -0.2855(8) 0.5603(9) 0.1929(4) 0.041(3) Uani d . . . 1 . .
H H19 -0.339116 0.532028 0.21819 0.049 Uiso calc U . R 1 . .
C C20 -0.1726(7) 0.5212(8) 0.1912(4) 0.0361(17) Uani d . . . 1 . .
C C21 -0.0486(9) 0.7028(7) 0.0840(5) 0.038(2) Uani d . . . 1 . .
H H21 0.026859 0.668355 0.08724 0.046 Uiso calc U . R 1 . .
C C22 -0.0685(10) 0.7133(9) 0.0178(5) 0.048(3) Uani d . . . 1 . .
H H22A -0.015797 0.747212 -0.006267 0.072 Uiso calc U . R 1 . .
H H22B -0.143388 0.745114 0.014416 0.072 Uiso calc U . R 1 . .
H H22C -0.059223 0.654422 0.002633 0.072 Uiso calc U . R 1 . .
C C23 -0.0567(12) 0.7951(8) 0.1060(5) 0.053(3) Uani d . . . 1 . .
H H23A -0.001161 0.825653 0.081465 0.08 Uiso calc U . R 1 . .
H H23B -0.044242 0.788895 0.148647 0.08 Uiso calc U . R 1 . .
H H23C -0.129971 0.829796 0.102005 0.08 Uiso calc U . R 1 . .
C C24 -0.1389(8) 0.4374(8) 0.2289(4) 0.040(3) Uani d . . . 1 . .
H H24 -0.061758 0.412335 0.212437 0.048 Uiso calc U . R 1 . .
C C25 -0.2084(11) 0.3670(10) 0.2261(6) 0.057(3) Uani d . . . 1 . .
H H25A -0.209193 0.356762 0.183629 0.085 Uiso calc U . R 1 . .
H H25B -0.283626 0.387519 0.244788 0.085 Uiso calc U . R 1 . .
H H25C -0.17732 0.311433 0.248004 0.085 Uiso calc U . R 1 . .
C C26 -0.1380(9) 0.4553(10) 0.2947(5) 0.049(3) Uani d . . . 1 . .
H H26A -0.082954 0.492455 0.296534 0.073 Uiso calc U . R 1 . .
H H26B -0.119716 0.398674 0.318941 0.073 Uiso calc U . R 1 . .
H H26C -0.210598 0.486203 0.310928 0.073 Uiso calc U . R 1 . .
C C27 0.2361(6) 0.3886(7) 0.0855(4) 0.028(2) Uani d . . . 1 . .
C C28 0.2515(8) 0.2998(7) 0.1068(4) 0.035(2) Uani d . . . 1 . .
C C29 0.3291(8) 0.2431(7) 0.0706(5) 0.038(2) Uani d . . . 1 . .
H H29 0.342716 0.181053 0.082357 0.045 Uiso calc U . R 1 . .
C C30 0.3856(7) 0.2754(8) 0.0186(5) 0.038(2) Uani d . . . 1 . .
H H30 0.439145 0.235059 -0.004116 0.046 Uiso calc U . R 1 . .
C C31 0.3681(7) 0.3640(8) -0.0021(4) 0.033(2) Uani d . . . 1 . .
H H31 0.407818 0.384025 -0.038894 0.04 Uiso calc U . R 1 . .
C C32 0.2903(7) 0.4246(7) 0.0322(4) 0.029(2) Uani d . . . 1 . .
C C33 0.1855(10) 0.2647(8) 0.1642(5) 0.041(2) Uani d . . . 1 . .
H H33 0.164236 0.314052 0.191704 0.049 Uiso calc U . R 1 . .
C C34 0.0785(11) 0.2433(11) 0.1470(6) 0.060(4) Uani d . . . 1 . .
H H34A 0.044591 0.292946 0.120729 0.09 Uiso calc U . R 1 . .
H H34B 0.027548 0.23448 0.183966 0.09 Uiso calc U . R 1 . .
H H34C 0.095321 0.189004 0.125557 0.09 Uiso calc U . R 1 . .
C C35 0.2500(13) 0.1870(8) 0.1983(6) 0.058(3) Uani d . . . 1 . .
H H35A 0.263918 0.134831 0.17473 0.087 Uiso calc U . R 1 . .
H H35B 0.207893 0.173692 0.237654 0.087 Uiso calc U . R 1 . .
H H35C 0.320072 0.202057 0.204638 0.087 Uiso calc U . R 1 . .
C C36 0.2622(7) 0.5215(7) 0.0100(4) 0.031(2) Uani d . . . 1 . .
H H36 0.230897 0.555908 0.046027 0.037 Uiso calc U . R 1 . .
C C37 0.1745(9) 0.5334(8) -0.0323(5) 0.041(2) Uani d . . . 1 . .
H H37A 0.152116 0.596876 -0.044065 0.061 Uiso calc U . R 1 . .
H H37B 0.110698 0.508963 -0.011505 0.061 Uiso calc U . R 1 . .
H H37C 0.204249 0.501943 -0.068689 0.061 Uiso calc U . R 1 . .
C C38 0.3629(9) 0.5604(9) -0.0223(6) 0.050(3) Uani d . . . 1 . .
H H38A 0.39577 0.526924 -0.057327 0.074 Uiso calc U . R 1 . .
H H38B 0.41703 0.555932 0.005993 0.074 Uiso calc U . R 1 . .
H H38C 0.339621 0.623067 -0.036005 0.074 Uiso calc U . R 1 . .
Au Au1A 0.46092(2) 0.42676(2) 0.44659(2) 0.01508(7) Uani d . . . 1 . .
Cl Cl2A 0.62735(14) 0.41152(13) 0.38996(9) 0.0209(4) Uani d . . . 1 . .
Cl Cl3A 0.42873(15) 0.57717(12) 0.41758(8) 0.0189(3) Uani d . . . 1 . .
N N5A 0.5476(5) 0.2213(4) 0.4779(3) 0.0187(13) Uani d . . . 1 . .
N N6A 0.5150(5) 0.1606(4) 0.5209(3) 0.0203(13) Uani d . . . 1 . .
N N7A 0.4246(5) 0.2026(4) 0.5519(3) 0.0194(13) Uani d . . . 1 . .
N N10A 0.3118(5) 0.4307(4) 0.5031(3) 0.0133(11) Uani d . . . 1 . .
C C4A 0.4791(6) 0.3005(5) 0.4815(4) 0.0195(15) Uani d . . . 1 . .
C C8A 0.3991(6) 0.2880(5) 0.5285(3) 0.0163(14) Uani d . . . 1 . .
C C9A 0.3043(6) 0.3572(5) 0.5417(4) 0.0188(15) Uani d . . . 1 . .
C C11A 0.2305(6) 0.4959(5) 0.4991(4) 0.0246(18) Uani d . . . 1 . .
H H11A 0.237075 0.544533 0.469539 0.029 Uiso calc U . R 1 . .
C C12A 0.1303(7) 0.4949(6) 0.5394(4) 0.0237(17) Uani d . . . 1 . .
H H12A 0.070858 0.543442 0.53783 0.028 Uiso calc U . R 1 . .
C C13A 0.1222(7) 0.4221(6) 0.5802(4) 0.0249(17) Uani d . . . 1 . .
H H13A 0.056361 0.419912 0.607099 0.03 Uiso calc U . R 1 . .
C C14A 0.2074(7) 0.3537(5) 0.5823(4) 0.0225(16) Uani d . . . 1 . .
H H14A 0.202095 0.303692 0.610914 0.027 Uiso calc U . R 1 . .
C C15A 0.6400(6) 0.1943(5) 0.4335(4) 0.0196(15) Uani d . . . 1 . .
C C16A 0.6184(7) 0.1674(5) 0.3798(4) 0.0219(16) Uani d . . . 1 . .
C C17A 0.7087(7) 0.1401(6) 0.3377(4) 0.0279(18) Uani d . . . 1 . .
H H17A 0.697717 0.121481 0.300259 0.033 Uiso calc U . R 1 . .
C C18A 0.8147(7) 0.1396(6) 0.3497(4) 0.0272(18) Uani d . . . 1 . .
H H18A 0.875555 0.119828 0.320674 0.033 Uiso calc U . R 1 . .
C C19A 0.8321(7) 0.1676(6) 0.4036(4) 0.0278(18) Uani d . . . 1 . .
H H19A 0.905093 0.167929 0.410723 0.033 Uiso calc U . R 1 . .
C C20A 0.7457(7) 0.1953(5) 0.4476(4) 0.0232(16) Uani d . . . 1 . .
C C21A 0.5035(7) 0.1700(6) 0.3640(4) 0.0280(19) Uani d . . . 1 . .
H H21A 0.44966 0.1891 0.399788 0.034 Uiso calc U . R 1 . .
C C22A 0.4865(8) 0.0790(7) 0.3503(6) 0.043(3) Uani d . . . 1 . .
H H22D 0.414989 0.084488 0.335824 0.065 Uiso calc U . R 1 . .
H H22E 0.48879 0.038458 0.387257 0.065 Uiso calc U . R 1 . .
H H22F 0.544777 0.055251 0.318942 0.065 Uiso calc U . R 1 . .
C C23A 0.4822(8) 0.2399(8) 0.3104(5) 0.040(2) Uani d . . . 1 . .
H H23D 0.541574 0.228186 0.276885 0.06 Uiso calc U . R 1 . .
H H23E 0.479412 0.299394 0.323235 0.06 Uiso calc U . R 1 . .
H H23F 0.412072 0.236498 0.296834 0.06 Uiso calc U . R 1 . .
C C24A 0.7655(7) 0.2272(6) 0.5060(4) 0.0253(17) Uani d . . . 1 . .
H H24A 0.697319 0.26746 0.522132 0.03 Uiso calc U . R 1 . .
C C25A 0.7889(10) 0.1481(7) 0.5536(5) 0.039(2) Uani d . . . 1 . .
H H25D 0.85289 0.105799 0.537558 0.058 Uiso calc U . R 1 . .
H H25E 0.724893 0.118319 0.562793 0.058 Uiso calc U . R 1 . .
H H25F 0.803784 0.16975 0.59067 0.058 Uiso calc U . R 1 . .
C C26A 0.8594(7) 0.2790(6) 0.4962(5) 0.0299(19) Uani d . . . 1 . .
H H26D 0.846989 0.326466 0.463675 0.045 Uiso calc U . R 1 . .
H H26E 0.928544 0.238905 0.484993 0.045 Uiso calc U . R 1 . .
H H26F 0.863216 0.305295 0.533784 0.045 Uiso calc U . R 1 . .
C C27A 0.3682(7) 0.1594(6) 0.6053(4) 0.0277(19) Uani d . . . 1 . .
C C28A 0.4039(8) 0.1648(6) 0.6609(4) 0.0302(19) Uani d . . . 1 . .
C C29A 0.3426(10) 0.1303(7) 0.7119(5) 0.043(3) Uani d . . . 1 . .
H H29A 0.363723 0.132071 0.750848 0.051 Uiso calc U . R 1 . .
C C30A 0.2517(9) 0.0935(8) 0.7071(6) 0.051(3) Uani d . . . 1 . .
H H30A 0.212548 0.069026 0.742647 0.062 Uiso calc U . R 1 . .
C C31A 0.2169(8) 0.0918(7) 0.6509(5) 0.040(3) Uani d . . . 1 . .
H H31A 0.152773 0.068073 0.648625 0.048 Uiso calc U . R 1 . .
C C32A 0.2757(7) 0.1248(6) 0.5976(5) 0.033(2) Uani d . . . 1 . .
C C33A 0.5040(9) 0.2061(6) 0.6685(4) 0.033(2) Uani d . . . 1 . .
H H33A 0.536818 0.226688 0.6271 0.04 Uiso calc U . R 1 . .
C C34A 0.4665(11) 0.2873(7) 0.7044(5) 0.048(3) Uani d . . . 1 . .
H H34D 0.527786 0.319222 0.703169 0.072 Uiso calc U . R 1 . .
H H34E 0.441487 0.268497 0.746568 0.072 Uiso calc U . R 1 . .
H H34F 0.40593 0.326696 0.686571 0.072 Uiso calc U . R 1 . .
C C35A 0.5907(9) 0.1393(8) 0.6962(6) 0.045(3) Uani d . . . 1 . .
H H35D 0.609269 0.086722 0.67288 0.067 Uiso calc U . R 1 . .
H H35E 0.563028 0.121769 0.738193 0.067 Uiso calc U . R 1 . .
H H35F 0.65637 0.165738 0.695543 0.067 Uiso calc U . R 1 . .
C C36A 0.2432(8) 0.1228(7) 0.5348(6) 0.038(2) Uani d . . . 1 . .
H H36A 0.259632 0.17804 0.509932 0.046 Uiso calc U . R 1 . .
C C37A 0.3114(9) 0.0433(7) 0.5042(6) 0.041(3) Uani d . . . 1 . .
H H37D 0.29793 0.047352 0.461835 0.062 Uiso calc U . R 1 . .
H H37E 0.290985 -0.011612 0.525361 0.062 Uiso calc U . R 1 . .
H H37F 0.389491 0.042907 0.505744 0.062 Uiso calc U . R 1 . .
C C38A 0.1210(8) 0.1212(8) 0.5367(7) 0.058(4) Uani d . . . 1 . .
H H38D 0.100844 0.132342 0.495489 0.087 Uiso calc U . R 1 . .
H H38E 0.078106 0.167475 0.561818 0.087 Uiso calc U . R 1 . .
H H38F 0.105588 0.062826 0.554169 0.087 Uiso calc U . R 1 . .
O O3M 0.0285(8) 0.0189(7) 0.2610(4) 0.063(2) Uani d . . . 1 . .
C C1M 0.1183(12) 0.0378(11) 0.3451(8) 0.073(4) Uani d . . . 1 . .
H H1MA 0.114611 0.100507 0.330096 0.11 Uiso calc U . R 1 . .
H H1MB 0.185642 0.017105 0.363991 0.11 Uiso calc U . R 1 . .
H H1MC 0.054375 0.031363 0.375222 0.11 Uiso calc U . R 1 . .
C C2M 0.1189(12) -0.0187(11) 0.2914(8) 0.075(5) Uani d . . . 1 . .
H H2MA 0.187905 -0.018849 0.263327 0.091 Uiso calc U . R 1 . .
H H2MB 0.113878 -0.08098 0.30672 0.091 Uiso calc U . R 1 . .
C C4M 0.0231(12) -0.0289(9) 0.2115(7) 0.061(4) Uani d . . . 1 . .
H H4MA 0.004619 -0.088214 0.225742 0.073 Uiso calc U . R 1 . .
H H4MB 0.094214 -0.036835 0.184874 0.073 Uiso calc U . R 1 . .
C C5M -0.0679(13) 0.0279(11) 0.1774(8) 0.079(5) Uani d . . . 1 . .
H H5MA -0.039897 0.078449 0.15405 0.118 Uiso calc U . R 1 . .
H H5MB -0.130894 0.049831 0.206719 0.118 Uiso calc U . R 1 . .
H H5MC -0.090767 -0.008579 0.149849 0.118 Uiso calc U . R 1 . .
Sb Sb1S 0.32990(5) 0.74277(5) 0.12659(3) 0.03211(14) Uani d . . . 1 . .
F F2S 0.4588(6) 0.7851(6) 0.1215(5) 0.087(3) Uani d . . . 1 . .
F F3S 0.3199(10) 0.7223(6) 0.2099(3) 0.086(3) Uani d . . . 1 . .
F F4S 0.2068(6) 0.6902(7) 0.1282(4) 0.077(3) Uani d . . . 1 . .
F F5S 0.3437(8) 0.7609(6) 0.0432(3) 0.074(2) Uani d . . . 1 . .
F F6S 0.2473(8) 0.8564(6) 0.1328(4) 0.087(3) Uani d . . . 1 . .
F F7S 0.4153(7) 0.6284(5) 0.1201(4) 0.073(3) Uani d . . . 1 . .
Sb Sb1R 0.16241(4) 0.33545(4) 0.37352(2) 0.02073(11) Uani d . . . 1 . .
F F2R 0.0371(5) 0.2916(5) 0.3636(3) 0.0441(15) Uani d . . . 1 . .
F F3R 0.2070(5) 0.3404(4) 0.2896(2) 0.0390(14) Uani d . . . 1 . .
F F4R 0.2901(4) 0.3777(4) 0.3836(3) 0.0341(12) Uani d . . . 1 . .
F F5R 0.1180(5) 0.3343(4) 0.4569(3) 0.0413(14) Uani d . . . 1 . .
F F6R 0.2379(5) 0.2186(4) 0.3830(3) 0.0461(16) Uani d . . . 1 . .
F F7R 0.0881(5) 0.4524(4) 0.3647(3) 0.0438(15) Uani d . . . 1 . .
O O1W 0.6086(7) 0.2098(5) 0.1549(3) 0.0430(19) Uani d . . . 1 . .
O O2W 0.8166(5) 0.2148(4) 0.0799(4) 0.0426(19) Uani d . . . 1 . .
C C1N 0.550(3) -0.031(3) 0.1351(11) 0.21(2) Uani d . . . 1 . .
H H1NA 0.555365 0.025791 0.15002 0.319 Uiso calc U . R 1 . .
H H1NB 0.602438 -0.078814 0.15315 0.319 Uiso calc U . R 1 . .
H H1NC 0.475639 -0.043208 0.146351 0.319 Uiso calc U . R 1 . .
C C2N 0.577(2) -0.0255(19) 0.0684(13) 0.142(11) Uani d . . . 1 . .
H H2NA 0.559006 -0.077646 0.052093 0.17 Uiso calc U . R 1 . .
H H2NB 0.534018 0.029136 0.050092 0.17 Uiso calc U . R 1 . .
O O3N 0.6954(14) -0.0237(10) 0.0539(6) 0.110(5) Uani d . . . 1 . .
C C4N 0.739(3) -0.0206(15) -0.0113(10) 0.133(10) Uani d . . . 1 . .
H H4NA 0.692578 0.027642 -0.033997 0.16 Uiso calc U . R 1 . .
H H4NB 0.736344 -0.077711 -0.02756 0.16 Uiso calc U . R 1 . .
C C5N 0.854(2) -0.0044(16) -0.0192(10) 0.120(9) Uani d . . . 1 . .
H H5NA 0.856881 0.048588 0.000931 0.143 Uiso calc U . R 1 . .
H H5NB 0.879975 0.004755 -0.062536 0.143 Uiso calc U . R 1 . .
H H5NC 0.90098 -0.056059 -0.001146 0.143 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C4 . 2.017(8) ?
Au1 N10 . 2.089(6) ?
Au1 Cl2 . 2.268(2) ?
Au1 Cl3 . 2.302(2) ?
N5 C4 . 1.332(10) ?
N5 N6 . 1.353(9) ?
N5 C15 . 1.454(10) ?
N6 N7 . 1.338(9) ?
N7 C8 . 1.355(10) ?
N7 C27 . 1.460(11) ?
N10 C11 . 1.323(10) ?
N10 C9 . 1.369(10) ?
C4 C8 . 1.380(11) ?
C8 C9 . 1.441(10) ?
C9 C14 . 1.383(11) ?
C11 C12 . 1.407(12) ?
C11 H11 . 0.95 ?
C12 C13 . 1.370(12) ?
C12 H12 . 0.95 ?
C13 C14 . 1.396(11) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.383(14) ?
C15 C16 . 1.394(16) ?
C16 C17 . 1.406(13) ?
C16 C21 . 1.528(14) ?
C17 C18 . 1.359(17) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(17) ?
C18 H18 . 0.95 ?
C19 C20 . 1.423(13) ?
C19 H19 . 0.95 ?
C20 C24 . 1.486(16) ?
C21 C22 . 1.522(14) ?
C21 C23 . 1.529(16) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.520(15) ?
C24 C26 . 1.528(14) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.382(15) ?
C27 C32 . 1.398(13) ?
C28 C29 . 1.400(14) ?
C28 C33 . 1.526(14) ?
C29 C30 . 1.364(15) ?
C29 H29 . 0.95 ?
C30 C31 . 1.376(16) ?
C30 H30 . 0.95 ?
C31 C32 . 1.412(13) ?
C31 H31 . 0.95 ?
C32 C36 . 1.509(15) ?
C33 C35 . 1.507(17) ?
C33 C34 . 1.545(16) ?
C33 H33 . 1.0 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.524(12) ?
C36 C38 . 1.546(13) ?
C36 H36 . 1.0 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
Au1A C4A . 1.994(8) ?
Au1A N10A . 2.089(6) ?
Au1A Cl2A . 2.2586(18) ?
Au1A Cl3A . 2.3058(18) ?
N5A N6A . 1.341(9) ?
N5A C4A . 1.352(10) ?
N5A C15A . 1.437(10) ?
N6A N7A . 1.329(9) ?
N7A C8A . 1.355(9) ?
N7A C27A . 1.457(11) ?
N10A C11A . 1.292(9) ?
N10A C9A . 1.354(10) ?
C4A C8A . 1.366(11) ?
C8A C9A . 1.453(10) ?
C9A C14A . 1.411(11) ?
C11A C12A . 1.433(11) ?
C11A H11A . 0.95 ?
C12A C13A . 1.375(12) ?
C12A H12A . 0.95 ?
C13A C14A . 1.349(12) ?
C13A H13A . 0.95 ?
C14A H14A . 0.95 ?
C15A C16A . 1.389(11) ?
C15A C20A . 1.404(11) ?
C16A C17A . 1.389(12) ?
C16A C21A . 1.522(11) ?
C17A C18A . 1.388(12) ?
C17A H17A . 0.95 ?
C18A C19A . 1.381(12) ?
C18A H18A . 0.95 ?
C19A C20A . 1.387(12) ?
C19A H19A . 0.95 ?
C20A C24A . 1.510(12) ?
C21A C22A . 1.521(13) ?
C21A C23A . 1.538(14) ?
C21A H21A . 1.0 ?
C22A H22D . 0.98 ?
C22A H22E . 0.98 ?
C22A H22F . 0.98 ?
C23A H23D . 0.98 ?
C23A H23E . 0.98 ?
C23A H23F . 0.98 ?
C24A C26A . 1.516(12) ?
C24A C25A . 1.540(13) ?
C24A H24A . 1.0 ?
C25A H25D . 0.98 ?
C25A H25E . 0.98 ?
C25A H25F . 0.98 ?
C26A H26D . 0.98 ?
C26A H26E . 0.98 ?
C26A H26F . 0.98 ?
C27A C28A . 1.396(14) ?
C27A C32A . 1.399(13) ?
C28A C29A . 1.392(13) ?
C28A C33A . 1.542(14) ?
C29A C30A . 1.383(17) ?
C29A H29A . 0.95 ?
C30A C31A . 1.393(18) ?
C30A H30A . 0.95 ?
C31A C32A . 1.405(14) ?
C31A H31A . 0.95 ?
C32A C36A . 1.522(16) ?
C33A C35A . 1.500(15) ?
C33A C34A . 1.518(14) ?
C33A H33A . 1.0 ?
C34A H34D . 0.98 ?
C34A H34E . 0.98 ?
C34A H34F . 0.98 ?
C35A H35D . 0.98 ?
C35A H35E . 0.98 ?
C35A H35F . 0.98 ?
C36A C37A . 1.516(15) ?
C36A C38A . 1.527(13) ?
C36A H36A . 1.0 ?
C37A H37D . 0.98 ?
C37A H37E . 0.98 ?
C37A H37F . 0.98 ?
C38A H38D . 0.98 ?
C38A H38E . 0.98 ?
C38A H38F . 0.98 ?
O3M C2M . 1.402(18) ?
O3M C4M . 1.407(16) ?
C1M C2M . 1.55(2) ?
C1M H1MA . 0.98 ?
C1M H1MB . 0.98 ?
C1M H1MC . 0.98 ?
C2M H2MA . 0.99 ?
C2M H2MB . 0.99 ?
C4M C5M . 1.54(2) ?
C4M H4MA . 0.99 ?
C4M H4MB . 0.99 ?
C5M H5MA . 0.98 ?
C5M H5MB . 0.98 ?
C5M H5MC . 0.98 ?
Sb1S F2S . 1.832(7) ?
Sb1S F5S . 1.841(7) ?
Sb1S F3S . 1.844(7) ?
Sb1S F6S . 1.860(8) ?
Sb1S F4S . 1.862(7) ?
Sb1S F7S . 1.884(7) ?
Sb1R F7R . 1.864(6) ?
Sb1R F5R . 1.865(5) ?
Sb1R F2R . 1.867(5) ?
Sb1R F6R . 1.869(6) ?
Sb1R F3R . 1.876(5) ?
Sb1R F4R . 1.883(5) ?
C1N C2N . 1.48(3) ?
C1N H1NA . 0.98 ?
C1N H1NB . 0.98 ?
C1N H1NC . 0.98 ?
C2N O3N . 1.47(3) ?
C2N H2NA . 0.99 ?
C2N H2NB . 0.99 ?
O3N C4N . 1.48(3) ?
C4N C5N . 1.49(3) ?
C4N H4NA . 0.99 ?
C4N H4NB . 0.99 ?
C5N H5NA . 0.98 ?
C5N H5NB . 0.98 ?
C5N H5NC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Au1 N10 . . 80.4(3) ?
C4 Au1 Cl2 . . 95.5(2) ?
N10 Au1 Cl2 . . 175.56(18) ?
C4 Au1 Cl3 . . 175.0(2) ?
N10 Au1 Cl3 . . 94.74(18) ?
Cl2 Au1 Cl3 . . 89.43(8) ?
C4 N5 N6 . . 112.5(6) ?
C4 N5 C15 . . 130.1(7) ?
N6 N5 C15 . . 117.3(6) ?
N7 N6 N5 . . 103.8(6) ?
N6 N7 C8 . . 111.7(7) ?
N6 N7 C27 . . 119.6(6) ?
C8 N7 C27 . . 128.7(7) ?
C11 N10 C9 . . 121.3(7) ?
C11 N10 Au1 . . 123.1(6) ?
C9 N10 Au1 . . 115.5(5) ?
N5 C4 C8 . . 105.9(7) ?
N5 C4 Au1 . . 142.4(6) ?
C8 C4 Au1 . . 111.7(5) ?
N7 C8 C4 . . 106.0(7) ?
N7 C8 C9 . . 132.5(7) ?
C4 C8 C9 . . 121.4(7) ?
N10 C9 C14 . . 121.0(7) ?
N10 C9 C8 . . 110.8(7) ?
C14 C9 C8 . . 128.2(7) ?
N10 C11 C12 . . 119.4(8) ?
N10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
C13 C12 C11 . . 120.6(7) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.3(8) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C9 C14 C13 . . 118.5(8) ?
C9 C14 H14 . . 120.8 ?
C13 C14 H14 . . 120.8 ?
C20 C15 C16 . . 126.9(9) ?
C20 C15 N5 . . 115.1(9) ?
C16 C15 N5 . . 118.0(8) ?
C15 C16 C17 . . 115.9(10) ?
C15 C16 C21 . . 123.0(8) ?
C17 C16 C21 . . 121.0(11) ?
C18 C17 C16 . . 120.2(11) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 121.8(9) ?
C17 C18 H18 . . 119.1 ?
C19 C18 H18 . . 119.1 ?
C18 C19 C20 . . 121.4(10) ?
C18 C19 H19 . . 119.3 ?
C20 C19 H19 . . 119.3 ?
C15 C20 C19 . . 113.6(11) ?
C15 C20 C24 . . 125.8(8) ?
C19 C20 C24 . . 120.3(9) ?
C22 C21 C16 . . 110.5(8) ?
C22 C21 C23 . . 109.0(10) ?
C16 C21 C23 . . 110.4(9) ?
C22 C21 H21 . . 109.0 ?
C16 C21 H21 . . 109.0 ?
C23 C21 H21 . . 109.0 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 C25 . . 113.3(9) ?
C20 C24 C26 . . 111.2(10) ?
C25 C24 C26 . . 110.3(9) ?
C20 C24 H24 . . 107.2 ?
C25 C24 H24 . . 107.2 ?
C26 C24 H24 . . 107.2 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 125.7(8) ?
C28 C27 N7 . . 117.3(8) ?
C32 C27 N7 . . 116.9(9) ?
C27 C28 C29 . . 115.3(9) ?
C27 C28 C33 . . 122.8(9) ?
C29 C28 C33 . . 121.9(10) ?
C30 C29 C28 . . 121.1(11) ?
C30 C29 H29 . . 119.4 ?
C28 C29 H29 . . 119.4 ?
C29 C30 C31 . . 122.7(10) ?
C29 C30 H30 . . 118.7 ?
C31 C30 H30 . . 118.7 ?
C30 C31 C32 . . 119.0(9) ?
C30 C31 H31 . . 120.5 ?
C32 C31 H31 . . 120.5 ?
C27 C32 C31 . . 116.2(9) ?
C27 C32 C36 . . 122.0(8) ?
C31 C32 C36 . . 121.7(8) ?
C35 C33 C28 . . 113.3(10) ?
C35 C33 C34 . . 112.8(11) ?
C28 C33 C34 . . 108.5(9) ?
C35 C33 H33 . . 107.3 ?
C28 C33 H33 . . 107.3 ?
C34 C33 H33 . . 107.3 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C32 C36 C37 . . 109.6(8) ?
C32 C36 C38 . . 113.1(8) ?
C37 C36 C38 . . 109.9(9) ?
C32 C36 H36 . . 108.0 ?
C37 C36 H36 . . 108.0 ?
C38 C36 H36 . . 108.0 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 H38A . . 109.5 ?
C36 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C36 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C4A Au1A N10A . . 80.3(3) ?
C4A Au1A Cl2A . . 95.0(2) ?
N10A Au1A Cl2A . . 175.11(18) ?
C4A Au1A Cl3A . . 173.0(2) ?
N10A Au1A Cl3A . . 93.98(18) ?
Cl2A Au1A Cl3A . . 90.60(7) ?
N6A N5A C4A . . 111.2(6) ?
N6A N5A C15A . . 118.9(6) ?
C4A N5A C15A . . 129.7(7) ?
N7A N6A N5A . . 105.3(6) ?
N6A N7A C8A . . 111.0(6) ?
N6A N7A C27A . . 121.6(7) ?
C8A N7A C27A . . 127.3(7) ?
C11A N10A C9A . . 122.3(7) ?
C11A N10A Au1A . . 122.6(6) ?
C9A N10A Au1A . . 115.0(5) ?
N5A C4A C8A . . 105.8(7) ?
N5A C4A Au1A . . 142.2(6) ?
C8A C4A Au1A . . 111.7(6) ?
N7A C8A C4A . . 106.6(7) ?
N7A C8A C9A . . 132.1(7) ?
C4A C8A C9A . . 121.0(7) ?
N10A C9A C14A . . 119.4(7) ?
N10A C9A C8A . . 110.5(7) ?
C14A C9A C8A . . 129.7(7) ?
N10A C11A C12A . . 120.0(7) ?
N10A C11A H11A . . 120.0 ?
C12A C11A H11A . . 120.0 ?
C13A C12A C11A . . 118.5(7) ?
C13A C12A H12A . . 120.8 ?
C11A C12A H12A . . 120.8 ?
C14A C13A C12A . . 120.3(8) ?
C14A C13A H13A . . 119.8 ?
C12A C13A H13A . . 119.8 ?
C13A C14A C9A . . 119.3(8) ?
C13A C14A H14A . . 120.4 ?
C9A C14A H14A . . 120.4 ?
C16A C15A C20A . . 124.4(8) ?
C16A C15A N5A . . 117.3(7) ?
C20A C15A N5A . . 118.2(7) ?
C15A C16A C17A . . 116.7(8) ?
C15A C16A C21A . . 124.0(7) ?
C17A C16A C21A . . 119.3(8) ?
C18A C17A C16A . . 121.0(8) ?
C18A C17A H17A . . 119.5 ?
C16A C17A H17A . . 119.5 ?
C19A C18A C17A . . 120.2(8) ?
C19A C18A H18A . . 119.9 ?
C17A C18A H18A . . 119.9 ?
C18A C19A C20A . . 121.7(8) ?
C18A C19A H19A . . 119.2 ?
C20A C19A H19A . . 119.2 ?
C19A C20A C15A . . 116.0(8) ?
C19A C20A C24A . . 121.2(7) ?
C15A C20A C24A . . 122.8(7) ?
C22A C21A C16A . . 111.8(7) ?
C22A C21A C23A . . 111.4(9) ?
C16A C21A C23A . . 109.3(8) ?
C22A C21A H21A . . 108.0 ?
C16A C21A H21A . . 108.0 ?
C23A C21A H21A . . 108.0 ?
C21A C22A H22D . . 109.5 ?
C21A C22A H22E . . 109.5 ?
H22D C22A H22E . . 109.5 ?
C21A C22A H22F . . 109.5 ?
H22D C22A H22F . . 109.5 ?
H22E C22A H22F . . 109.5 ?
C21A C23A H23D . . 109.5 ?
C21A C23A H23E . . 109.5 ?
H23D C23A H23E . . 109.5 ?
C21A C23A H23F . . 109.5 ?
H23D C23A H23F . . 109.5 ?
H23E C23A H23F . . 109.5 ?
C20A C24A C26A . . 112.0(8) ?
C20A C24A C25A . . 110.6(7) ?
C26A C24A C25A . . 109.7(7) ?
C20A C24A H24A . . 108.1 ?
C26A C24A H24A . . 108.1 ?
C25A C24A H24A . . 108.1 ?
C24A C25A H25D . . 109.5 ?
C24A C25A H25E . . 109.5 ?
H25D C25A H25E . . 109.5 ?
C24A C25A H25F . . 109.5 ?
H25D C25A H25F . . 109.5 ?
H25E C25A H25F . . 109.5 ?
C24A C26A H26D . . 109.5 ?
C24A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C24A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C28A C27A C32A . . 125.3(9) ?
C28A C27A N7A . . 116.8(8) ?
C32A C27A N7A . . 117.5(9) ?
C29A C28A C27A . . 115.9(10) ?
C29A C28A C33A . . 119.6(10) ?
C27A C28A C33A . . 124.5(8) ?
C30A C29A C28A . . 121.4(11) ?
C30A C29A H29A . . 119.3 ?
C28A C29A H29A . . 119.3 ?
C29A C30A C31A . . 120.8(10) ?
C29A C30A H30A . . 119.6 ?
C31A C30A H30A . . 119.6 ?
C30A C31A C32A . . 120.6(10) ?
C30A C31A H31A . . 119.7 ?
C32A C31A H31A . . 119.7 ?
C27A C32A C31A . . 115.9(10) ?
C27A C32A C36A . . 121.0(8) ?
C31A C32A C36A . . 123.0(9) ?
C35A C33A C34A . . 112.4(9) ?
C35A C33A C28A . . 111.9(8) ?
C34A C33A C28A . . 109.7(9) ?
C35A C33A H33A . . 107.5 ?
C34A C33A H33A . . 107.5 ?
C28A C33A H33A . . 107.5 ?
C33A C34A H34D . . 109.5 ?
C33A C34A H34E . . 109.5 ?
H34D C34A H34E . . 109.5 ?
C33A C34A H34F . . 109.5 ?
H34D C34A H34F . . 109.5 ?
H34E C34A H34F . . 109.5 ?
C33A C35A H35D . . 109.5 ?
C33A C35A H35E . . 109.5 ?
H35D C35A H35E . . 109.5 ?
C33A C35A H35F . . 109.5 ?
H35D C35A H35F . . 109.5 ?
H35E C35A H35F . . 109.5 ?
C37A C36A C32A . . 110.0(8) ?
C37A C36A C38A . . 110.3(9) ?
C32A C36A C38A . . 112.3(10) ?
C37A C36A H36A . . 108.0 ?
C32A C36A H36A . . 108.0 ?
C38A C36A H36A . . 108.0 ?
C36A C37A H37D . . 109.5 ?
C36A C37A H37E . . 109.5 ?
H37D C37A H37E . . 109.5 ?
C36A C37A H37F . . 109.5 ?
H37D C37A H37F . . 109.5 ?
H37E C37A H37F . . 109.5 ?
C36A C38A H38D . . 109.5 ?
C36A C38A H38E . . 109.5 ?
H38D C38A H38E . . 109.5 ?
C36A C38A H38F . . 109.5 ?
H38D C38A H38F . . 109.5 ?
H38E C38A H38F . . 109.5 ?
C2M O3M C4M . . 111.6(11) ?
C2M C1M H1MA . . 109.5 ?
C2M C1M H1MB . . 109.5 ?
H1MA C1M H1MB . . 109.5 ?
C2M C1M H1MC . . 109.5 ?
H1MA C1M H1MC . . 109.5 ?
H1MB C1M H1MC . . 109.5 ?
O3M C2M C1M . . 108.1(11) ?
O3M C2M H2MA . . 110.1 ?
C1M C2M H2MA . . 110.1 ?
O3M C2M H2MB . . 110.1 ?
C1M C2M H2MB . . 110.1 ?
H2MA C2M H2MB . . 108.4 ?
O3M C4M C5M . . 105.4(11) ?
O3M C4M H4MA . . 110.7 ?
C5M C4M H4MA . . 110.7 ?
O3M C4M H4MB . . 110.7 ?
C5M C4M H4MB . . 110.7 ?
H4MA C4M H4MB . . 108.8 ?
C4M C5M H5MA . . 109.5 ?
C4M C5M H5MB . . 109.5 ?
H5MA C5M H5MB . . 109.5 ?
C4M C5M H5MC . . 109.5 ?
H5MA C5M H5MC . . 109.5 ?
H5MB C5M H5MC . . 109.5 ?
F2S Sb1S F5S . . 86.5(4) ?
F2S Sb1S F3S . . 92.7(5) ?
F5S Sb1S F3S . . 178.3(5) ?
F2S Sb1S F6S . . 91.8(5) ?
F5S Sb1S F6S . . 90.2(4) ?
F3S Sb1S F6S . . 91.3(4) ?
F2S Sb1S F4S . . 174.4(5) ?
F5S Sb1S F4S . . 91.4(4) ?
F3S Sb1S F4S . . 89.3(4) ?
F6S Sb1S F4S . . 93.3(5) ?
F2S Sb1S F7S . . 87.4(4) ?
F5S Sb1S F7S . . 89.7(4) ?
F3S Sb1S F7S . . 88.8(4) ?
F6S Sb1S F7S . . 179.2(4) ?
F4S Sb1S F7S . . 87.4(4) ?
F7R Sb1R F5R . . 89.1(3) ?
F7R Sb1R F2R . . 91.2(3) ?
F5R Sb1R F2R . . 90.0(3) ?
F7R Sb1R F6R . . 179.3(3) ?
F5R Sb1R F6R . . 90.5(3) ?
F2R Sb1R F6R . . 89.4(3) ?
F7R Sb1R F3R . . 89.4(3) ?
F5R Sb1R F3R . . 178.2(3) ?
F2R Sb1R F3R . . 90.9(3) ?
F6R Sb1R F3R . . 91.0(3) ?
F7R Sb1R F4R . . 89.7(3) ?
F5R Sb1R F4R . . 90.1(3) ?
F2R Sb1R F4R . . 179.1(3) ?
F6R Sb1R F4R . . 89.7(3) ?
F3R Sb1R F4R . . 89.0(2) ?
C2N C1N H1NA . . 109.5 ?
C2N C1N H1NB . . 109.5 ?
H1NA C1N H1NB . . 109.5 ?
C2N C1N H1NC . . 109.5 ?
H1NA C1N H1NC . . 109.5 ?
H1NB C1N H1NC . . 109.5 ?
O3N C2N C1N . . 108.(2) ?
O3N C2N H2NA . . 110.2 ?
C1N C2N H2NA . . 110.2 ?
O3N C2N H2NB . . 110.2 ?
C1N C2N H2NB . . 110.2 ?
H2NA C2N H2NB . . 108.5 ?
C2N O3N C4N . . 115.7(19) ?
O3N C4N C5N . . 109.(2) ?
O3N C4N H4NA . . 109.8 ?
C5N C4N H4NA . . 109.8 ?
O3N C4N H4NB . . 109.8 ?
C5N C4N H4NB . . 109.8 ?
H4NA C4N H4NB . . 108.3 ?
C4N C5N H5NA . . 109.5 ?
C4N C5N H5NB . . 109.5 ?
H5NA C5N H5NB . . 109.5 ?
C4N C5N H5NC . . 109.5 ?
H5NA C5N H5NC . . 109.5 ?
H5NB C5N H5NC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N5 N6 N7 . . . . 0.3(10) ?
C15 N5 N6 N7 . . . . -176.9(8) ?
N5 N6 N7 C8 . . . . -0.3(10) ?
N5 N6 N7 C27 . . . . -178.6(8) ?
N6 N5 C4 C8 . . . . -0.3(10) ?
C15 N5 C4 C8 . . . . 176.5(9) ?
N6 N5 C4 Au1 . . . . 179.8(8) ?
C15 N5 C4 Au1 . . . . -3.4(17) ?
N6 N7 C8 C4 . . . . 0.1(10) ?
C27 N7 C8 C4 . . . . 178.2(9) ?
N6 N7 C8 C9 . . . . -179.5(9) ?
C27 N7 C8 C9 . . . . -1.4(16) ?
N5 C4 C8 N7 . . . . 0.1(10) ?
Au1 C4 C8 N7 . . . . -180.0(6) ?
N5 C4 C8 C9 . . . . 179.8(8) ?
Au1 C4 C8 C9 . . . . -0.3(11) ?
C11 N10 C9 C14 . . . . 0.0(12) ?
Au1 N10 C9 C14 . . . . 177.8(6) ?
C11 N10 C9 C8 . . . . 178.6(8) ?
Au1 N10 C9 C8 . . . . -3.7(9) ?
N7 C8 C9 N10 . . . . -177.7(9) ?
C4 C8 C9 N10 . . . . 2.7(12) ?
N7 C8 C9 C14 . . . . 0.6(16) ?
C4 C8 C9 C14 . . . . -178.9(9) ?
C9 N10 C11 C12 . . . . -0.4(12) ?
Au1 N10 C11 C12 . . . . -178.0(6) ?
N10 C11 C12 C13 . . . . 0.8(13) ?
C11 C12 C13 C14 . . . . -0.9(13) ?
N10 C9 C14 C13 . . . . -0.1(13) ?
C8 C9 C14 C13 . . . . -178.4(8) ?
C12 C13 C14 C9 . . . . 0.6(13) ?
C4 N5 C15 C20 . . . . -91.0(12) ?
N6 N5 C15 C20 . . . . 85.6(9) ?
C4 N5 C15 C16 . . . . 91.2(11) ?
N6 N5 C15 C16 . . . . -92.2(10) ?
C20 C15 C16 C17 . . . . 1.3(14) ?
N5 C15 C16 C17 . . . . 178.8(8) ?
C20 C15 C16 C21 . . . . -177.3(9) ?
N5 C15 C16 C21 . . . . 0.2(13) ?
C15 C16 C17 C18 . . . . -0.8(14) ?
C21 C16 C17 C18 . . . . 177.9(9) ?
C16 C17 C18 C19 . . . . 2.8(16) ?
C17 C18 C19 C20 . . . . -5.2(16) ?
C16 C15 C20 C19 . . . . -3.4(14) ?
N5 C15 C20 C19 . . . . 179.1(8) ?
C16 C15 C20 C24 . . . . -177.6(9) ?
N5 C15 C20 C24 . . . . 4.9(13) ?
C18 C19 C20 C15 . . . . 5.2(14) ?
C18 C19 C20 C24 . . . . 179.7(10) ?
C15 C16 C21 C22 . . . . 120.2(10) ?
C17 C16 C21 C22 . . . . -58.4(13) ?
C15 C16 C21 C23 . . . . -119.2(11) ?
C17 C16 C21 C23 . . . . 62.2(12) ?
C15 C20 C24 C25 . . . . -140.6(10) ?
C19 C20 C24 C25 . . . . 45.6(13) ?
C15 C20 C24 C26 . . . . 94.5(11) ?
C19 C20 C24 C26 . . . . -79.4(11) ?
N6 N7 C27 C28 . . . . -97.4(10) ?
C8 N7 C27 C28 . . . . 84.6(11) ?
N6 N7 C27 C32 . . . . 86.0(10) ?
C8 N7 C27 C32 . . . . -92.0(11) ?
C32 C27 C28 C29 . . . . 0.3(13) ?
N7 C27 C28 C29 . . . . -176.0(8) ?
C32 C27 C28 C33 . . . . -177.3(8) ?
N7 C27 C28 C33 . . . . 6.5(12) ?
C27 C28 C29 C30 . . . . 1.0(14) ?
C33 C28 C29 C30 . . . . 178.5(9) ?
C28 C29 C30 C31 . . . . -1.8(15) ?
C29 C30 C31 C32 . . . . 1.3(14) ?
C28 C27 C32 C31 . . . . -0.7(12) ?
N7 C27 C32 C31 . . . . 175.6(7) ?
C28 C27 C32 C36 . . . . 175.3(8) ?
N7 C27 C32 C36 . . . . -8.5(11) ?
C30 C31 C32 C27 . . . . -0.1(12) ?
C30 C31 C32 C36 . . . . -176.1(8) ?
C27 C28 C33 C35 . . . . -147.1(10) ?
C29 C28 C33 C35 . . . . 35.6(13) ?
C27 C28 C33 C34 . . . . 86.9(12) ?
C29 C28 C33 C34 . . . . -90.5(13) ?
C27 C32 C36 C37 . . . . -91.2(10) ?
C31 C32 C36 C37 . . . . 84.6(10) ?
C27 C32 C36 C38 . . . . 145.9(8) ?
C31 C32 C36 C38 . . . . -38.3(11) ?
C4A N5A N6A N7A . . . . 0.0(8) ?
C15A N5A N6A N7A . . . . -175.4(6) ?
N5A N6A N7A C8A . . . . 0.9(8) ?
N5A N6A N7A C27A . . . . -176.3(7) ?
N6A N5A C4A C8A . . . . -0.9(9) ?
C15A N5A C4A C8A . . . . 173.9(7) ?
N6A N5A C4A Au1A . . . . 173.6(7) ?
C15A N5A C4A Au1A . . . . -11.6(14) ?
N6A N7A C8A C4A . . . . -1.5(9) ?
C27A N7A C8A C4A . . . . 175.5(8) ?
N6A N7A C8A C9A . . . . 172.7(8) ?
C27A N7A C8A C9A . . . . -10.3(14) ?
N5A C4A C8A N7A . . . . 1.5(8) ?
Au1A C4A C8A N7A . . . . -174.9(5) ?
N5A C4A C8A C9A . . . . -173.5(7) ?
Au1A C4A C8A C9A . . . . 10.1(9) ?
C11A N10A C9A C14A . . . . -4.8(11) ?
Au1A N10A C9A C14A . . . . 179.2(6) ?
C11A N10A C9A C8A . . . . 168.8(7) ?
Au1A N10A C9A C8A . . . . -7.1(8) ?
N7A C8A C9A N10A . . . . -175.4(8) ?
C4A C8A C9A N10A . . . . -1.9(10) ?
N7A C8A C9A C14A . . . . -2.6(14) ?
C4A C8A C9A C14A . . . . 171.0(8) ?
C9A N10A C11A C12A . . . . 4.5(12) ?
Au1A N10A C11A C12A . . . . -179.8(6) ?
N10A C11A C12A C13A . . . . -2.3(13) ?
C11A C12A C13A C14A . . . . 0.4(13) ?
C12A C13A C14A C9A . . . . -0.8(13) ?
N10A C9A C14A C13A . . . . 2.9(12) ?
C8A C9A C14A C13A . . . . -169.4(8) ?
N6A N5A C15A C16A . . . . 92.3(9) ?
C4A N5A C15A C16A . . . . -82.2(10) ?
N6A N5A C15A C20A . . . . -86.7(9) ?
C4A N5A C15A C20A . . . . 98.8(10) ?
C20A C15A C16A C17A . . . . 0.0(13) ?
N5A C15A C16A C17A . . . . -179.0(7) ?
C20A C15A C16A C21A . . . . -177.5(8) ?
N5A C15A C16A C21A . . . . 3.5(12) ?
C15A C16A C17A C18A . . . . 0.3(13) ?
C21A C16A C17A C18A . . . . 177.9(8) ?
C16A C17A C18A C19A . . . . -0.9(14) ?
C17A C18A C19A C20A . . . . 1.2(14) ?
C18A C19A C20A C15A . . . . -0.9(13) ?
C18A C19A C20A C24A . . . . -179.1(9) ?
C16A C15A C20A C19A . . . . 0.2(13) ?
N5A C15A C20A C19A . . . . 179.2(7) ?
C16A C15A C20A C24A . . . . 178.5(8) ?
N5A C15A C20A C24A . . . . -2.6(12) ?
C15A C16A C21A C22A . . . . -123.2(10) ?
C17A C16A C21A C22A . . . . 59.4(12) ?
C15A C16A C21A C23A . . . . 112.9(10) ?
C17A C16A C21A C23A . . . . -64.6(11) ?
C19A C20A C24A C26A . . . . 36.4(12) ?
C15A C20A C24A C26A . . . . -141.7(8) ?
C19A C20A C24A C25A . . . . -86.3(10) ?
C15A C20A C24A C25A . . . . 95.6(10) ?
N6A N7A C27A C28A . . . . 87.5(10) ?
C8A N7A C27A C28A . . . . -89.2(10) ?
N6A N7A C27A C32A . . . . -99.4(9) ?
C8A N7A C27A C32A . . . . 83.9(11) ?
C32A C27A C28A C29A . . . . 1.9(14) ?
N7A C27A C28A C29A . . . . 174.3(8) ?
C32A C27A C28A C33A . . . . -177.9(9) ?
N7A C27A C28A C33A . . . . -5.4(13) ?
C27A C28A C29A C30A . . . . -0.3(15) ?
C33A C28A C29A C30A . . . . 179.4(10) ?
C28A C29A C30A C31A . . . . -1.6(17) ?
C29A C30A C31A C32A . . . . 2.2(16) ?
C28A C27A C32A C31A . . . . -1.3(13) ?
N7A C27A C32A C31A . . . . -173.7(8) ?
C28A C27A C32A C36A . . . . 179.4(9) ?
N7A C27A C32A C36A . . . . 6.9(12) ?
C30A C31A C32A C27A . . . . -0.8(14) ?
C30A C31A C32A C36A . . . . 178.6(9) ?
C29A C28A C33A C35A . . . . 61.9(12) ?
C27A C28A C33A C35A . . . . -118.4(10) ?
C29A C28A C33A C34A . . . . -63.5(12) ?
C27A C28A C33A C34A . . . . 116.2(10) ?
C27A C32A C36A C37A . . . . 81.2(11) ?
C31A C32A C36A C37A . . . . -98.1(11) ?
C27A C32A C36A C38A . . . . -155.5(9) ?
C31A C32A C36A C38A . . . . 25.2(13) ?
C4M O3M C2M C1M . . . . -179.9(12) ?
C2M O3M C4M C5M . . . . -171.5(12) ?
C1N C2N O3N C4N . . . . 178.(2) ?
C2N O3N C4N C5N . . . . 171.(2) ?

####################################################################### 
# 
# 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_PFL4P108_2
_database_code_depnum_ccdc_archive 'CCDC 2163615'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H45 Au Cl N5, C4 H10 O'
_chemical_formula_sum            'C46 H55 Au Cl N5 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         926.36

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.25(2)
_cell_length_b                   15.50(2)
_cell_length_c                   23.22(4)
_cell_angle_alpha                89.58(3)
_cell_angle_beta                 84.70(4)
_cell_angle_gamma                85.16(4)
_cell_volume                     4374.(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      2.7894
_cell_measurement_theta_max      28.0949
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880

_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector                 CPAD
_diffrn_detector_type            'PHOTON II'

_diffrn_reflns_number            285667
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             21662
_reflns_number_gt                16770
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1158
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.271
_refine_ls_number_reflns         21662
_refine_ls_number_parameters     993
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+37.5163P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.528
_refine_diff_density_min         -3.736
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.67989(2) 0.43046(2) 0.24784(2) 0.02028(6) Uani d . . . 1 . .
Cl Cl2 0.55564(13) 0.43898(10) 0.17489(7) 0.0279(3) Uani d . . . 1 . .
N N5 0.9729(4) 0.3810(3) 0.1345(2) 0.0171(10) Uani d . . . 1 . .
N N6 0.9477(4) 0.4623(3) 0.1192(2) 0.0173(10) Uani d . . . 1 . .
N N7 0.8512(4) 0.4838(3) 0.1501(2) 0.0159(9) Uani d . . . 1 . .
N N9 0.8105(5) 0.2232(3) 0.2038(2) 0.0262(12) Uani d . . . 1 . .
N N13 1.0039(5) 0.2308(3) 0.2096(3) 0.0295(13) Uani d . . . 1 . .
C C3 0.8133(5) 0.4184(3) 0.1853(2) 0.0168(11) Uani d . . . 1 . .
C C4 0.8943(5) 0.3512(3) 0.1740(3) 0.0185(11) Uani d . . . 1 . .
C C8 0.9040(5) 0.2618(4) 0.1977(3) 0.0209(12) Uani d . . . 1 . .
C C10 0.8212(6) 0.1413(4) 0.2237(3) 0.0329(16) Uani d . . . 1 . .
H H10 0.757567 0.110021 0.228853 0.039 Uiso calc U . R 1 . .
C C11 0.9196(6) 0.1010(4) 0.2369(3) 0.0345(16) Uani d . . . 1 . .
H H11 0.925183 0.042922 0.250381 0.041 Uiso calc U . R 1 . .
C C12 1.0104(6) 0.1483(4) 0.2299(3) 0.0363(17) Uani d . . . 1 . .
H H12 1.07937 0.122361 0.239514 0.044 Uiso calc U . R 1 . .
C C14 1.0777(5) 0.3382(4) 0.1109(3) 0.0182(11) Uani d . . . 1 . .
C C15 1.0777(5) 0.2849(4) 0.0626(3) 0.0232(13) Uani d . . . 1 . .
C C16 1.1802(6) 0.2425(4) 0.0429(3) 0.0285(14) Uani d . . . 1 . .
H H16 1.185225 0.204347 0.010763 0.034 Uiso calc U . R 1 . .
C C17 1.2739(6) 0.2555(4) 0.0697(3) 0.0303(15) Uani d . . . 1 . .
H H17 1.341761 0.225016 0.056015 0.036 Uiso calc U . R 1 . .
C C18 1.2708(6) 0.3120(4) 0.1160(3) 0.0292(14) Uani d . . . 1 . .
H H18 1.33689 0.322078 0.132376 0.035 Uiso calc U . R 1 . .
C C19 1.1709(5) 0.3540(4) 0.1387(3) 0.0235(13) Uani d . . . 1 . .
C C20 0.9751(5) 0.2725(4) 0.0327(3) 0.0272(14) Uani d . . . 1 . .
H H20 0.915409 0.315995 0.048863 0.033 Uiso calc U . R 1 . .
C C21 0.9936(6) 0.2880(5) -0.0327(3) 0.0343(16) Uani d . . . 1 . .
H H21A 1.045646 0.241981 -0.050221 0.052 Uiso calc U . R 1 . .
H H21B 1.023541 0.34414 -0.039746 0.052 Uiso calc U . R 1 . .
H H21C 0.923473 0.287665 -0.049785 0.052 Uiso calc U . R 1 . .
C C22 0.9367(6) 0.1820(5) 0.0451(3) 0.0374(17) Uani d . . . 1 . .
H H22A 0.869249 0.175791 0.026388 0.056 Uiso calc U . R 1 . .
H H22B 0.92219 0.174168 0.086899 0.056 Uiso calc U . R 1 . .
H H22C 0.994165 0.138101 0.02978 0.056 Uiso calc U . R 1 . .
C C23 1.1655(5) 0.4147(4) 0.1901(3) 0.0267(14) Uani d . . . 1 . .
H H23 1.086401 0.434409 0.200524 0.032 Uiso calc U . R 1 . .
C C24 1.2089(7) 0.3677(6) 0.2428(3) 0.046(2) Uani d . . . 1 . .
H H24A 1.167504 0.317194 0.251957 0.068 Uiso calc U . R 1 . .
H H24B 1.199776 0.407209 0.276033 0.068 Uiso calc U . R 1 . .
H H24C 1.286989 0.348859 0.234214 0.068 Uiso calc U . R 1 . .
C C25 1.2266(6) 0.4951(5) 0.1748(3) 0.0376(17) Uani d . . . 1 . .
H H25A 1.303993 0.477535 0.162867 0.056 Uiso calc U . R 1 . .
H H25B 1.221568 0.532944 0.208751 0.056 Uiso calc U . R 1 . .
H H25C 1.193194 0.52626 0.143113 0.056 Uiso calc U . R 1 . .
C C26 0.7996(5) 0.5691(3) 0.1393(3) 0.0174(11) Uani d . . . 1 . .
C C27 0.8164(5) 0.6365(4) 0.1761(3) 0.0202(12) Uani d . . . 1 . .
C C28 0.7714(5) 0.7195(4) 0.1625(3) 0.0223(13) Uani d . . . 1 . .
H H28 0.781065 0.767218 0.186372 0.027 Uiso calc U . R 1 . .
C C29 0.7131(5) 0.7322(4) 0.1144(3) 0.0245(13) Uani d . . . 1 . .
H H29 0.683454 0.788759 0.105449 0.029 Uiso calc U . R 1 . .
C C30 0.6973(5) 0.6629(4) 0.0791(3) 0.0238(13) Uani d . . . 1 . .
H H30 0.655662 0.672783 0.046767 0.029 Uiso calc U . R 1 . .
C C31 0.7417(5) 0.5793(4) 0.0903(3) 0.0199(12) Uani d . . . 1 . .
C C32 0.8784(6) 0.6233(4) 0.2303(3) 0.0286(15) Uani d . . . 1 . .
H H32 0.902937 0.560374 0.233103 0.034 Uiso calc U . R 1 . .
C C33 0.9816(6) 0.6741(5) 0.2256(4) 0.0406(19) Uani d . . . 1 . .
H H33A 1.02687 0.658387 0.189608 0.061 Uiso calc U . R 1 . .
H H33B 1.0242 0.659959 0.258627 0.061 Uiso calc U . R 1 . .
H H33C 0.959459 0.736379 0.225604 0.061 Uiso calc U . R 1 . .
C C34 0.8017(7) 0.6484(5) 0.2848(3) 0.0348(16) Uani d . . . 1 . .
H H34A 0.781243 0.710934 0.284547 0.052 Uiso calc U . R 1 . .
H H34B 0.839703 0.633176 0.319226 0.052 Uiso calc U . R 1 . .
H H34C 0.735342 0.617251 0.285253 0.052 Uiso calc U . R 1 . .
C C35 0.7319(5) 0.5042(4) 0.0496(3) 0.0235(13) Uani d . . . 1 . .
H H35 0.741975 0.44913 0.071951 0.028 Uiso calc U . R 1 . .
C C36 0.6194(6) 0.5073(5) 0.0254(3) 0.0331(16) Uani d . . . 1 . .
H H36A 0.611524 0.556889 -0.000716 0.05 Uiso calc U . R 1 . .
H H36B 0.561187 0.513237 0.057371 0.05 Uiso calc U . R 1 . .
H H36C 0.61365 0.453732 0.004151 0.05 Uiso calc U . R 1 . .
C C37 0.8228(6) 0.5020(4) -0.0006(3) 0.0288(14) Uani d . . . 1 . .
H H37A 0.817273 0.451843 -0.025263 0.043 Uiso calc U . R 1 . .
H H37B 0.894813 0.497581 0.014875 0.043 Uiso calc U . R 1 . .
H H37C 0.814301 0.555206 -0.023362 0.043 Uiso calc U . R 1 . .
C C38 0.7768(6) 0.4235(4) 0.3166(3) 0.0241(13) Uani d . . . 1 . .
C C39 0.8904(6) 0.4101(4) 0.3120(3) 0.0293(15) Uani d . . . 1 . .
H H39 0.930976 0.405342 0.275063 0.035 Uiso calc U . R 1 . .
C C40 0.9441(7) 0.4039(5) 0.3619(3) 0.0402(18) Uani d . . . 1 . .
H H40 1.021703 0.391683 0.358856 0.048 Uiso calc U . R 1 . .
C C41 0.8878(7) 0.4150(6) 0.4162(3) 0.0430(19) Uani d . . . 1 . .
H H41 0.926131 0.412309 0.449991 0.052 Uiso calc U . R 1 . .
C C42 0.7736(7) 0.4303(5) 0.4202(3) 0.0370(17) Uani d . . . 1 . .
H H42 0.734028 0.438008 0.457196 0.044 Uiso calc U . R 1 . .
C C43 0.7166(6) 0.4344(4) 0.3710(3) 0.0267(14) Uani d . . . 1 . .
C C44 0.5966(6) 0.4450(4) 0.3706(3) 0.0255(14) Uani d . . . 1 . .
C C45 0.5208(6) 0.4524(4) 0.4200(3) 0.0327(16) Uani d . . . 1 . .
H H45 0.546486 0.453398 0.457366 0.039 Uiso calc U . R 1 . .
C C46 0.4094(6) 0.4581(5) 0.4145(3) 0.0385(18) Uani d . . . 1 . .
H H46 0.358148 0.464022 0.447823 0.046 Uiso calc U . R 1 . .
C C47 0.3735(6) 0.4552(5) 0.3604(3) 0.0397(18) Uani d . . . 1 . .
H H47 0.29663 0.458324 0.356939 0.048 Uiso calc U . R 1 . .
C C48 0.4450(6) 0.4479(4) 0.3107(3) 0.0307(15) Uani d . . . 1 . .
H H48 0.417445 0.446512 0.27381 0.037 Uiso calc U . R 1 . .
C C49 0.5582(6) 0.4427(4) 0.3152(3) 0.0247(13) Uani d . . . 1 . .
Au Au1A 0.64699(2) 0.93783(2) 0.22222(2) 0.01990(6) Uani d . . . 1 . .
Cl Cl2A 0.80801(13) 0.89890(10) 0.27008(7) 0.0250(3) Uani d . . . 1 . .
N N5A 0.4266(4) 0.8950(3) 0.3703(2) 0.0190(10) Uani d . . . 1 . .
N N6A 0.4646(4) 0.9675(3) 0.3875(2) 0.0190(10) Uani d . . . 1 . .
N N7A 0.5399(4) 0.9846(3) 0.3441(2) 0.0163(9) Uani d . . . 1 . .
N N9A 0.5369(5) 0.7531(3) 0.2514(2) 0.0293(13) Uani d . . . 1 . .
N N13A 0.3572(5) 0.7567(4) 0.3009(3) 0.0369(15) Uani d . . . 1 . .
C C3A 0.5523(5) 0.9259(4) 0.2998(2) 0.0176(11) Uani d . . . 1 . .
C C4A 0.4782(5) 0.8665(4) 0.3180(2) 0.0184(12) Uani d . . . 1 . .
C C8A 0.4554(5) 0.7865(4) 0.2885(2) 0.0193(12) Uani d . . . 1 . .
C C10A 0.5171(6) 0.6801(4) 0.2250(3) 0.0291(15) Uani d . . . 1 . .
H H10A 0.572844 0.653911 0.198064 0.035 Uiso calc U . R 1 . .
C C11A 0.4217(6) 0.6417(4) 0.2348(3) 0.0339(16) Uani d . . . 1 . .
H H11A 0.410247 0.589503 0.215907 0.041 Uiso calc U . R 1 . .
C C12A 0.3420(6) 0.6826(5) 0.2738(4) 0.043(2) Uani d . . . 1 . .
H H12A 0.274067 0.657602 0.281732 0.052 Uiso calc U . R 1 . .
C C14A 0.3425(5) 0.8570(4) 0.4078(3) 0.0267(14) Uani d . . . 1 . .
C C15A 0.3768(6) 0.7977(4) 0.4493(3) 0.0304(15) Uani d . . . 1 . .
C C16A 0.2929(8) 0.7613(5) 0.4839(3) 0.046(2) Uani d . . . 1 . .
H H16A 0.311457 0.719931 0.512572 0.056 Uiso calc U . R 1 . .
C C17A 0.1844(8) 0.7846(7) 0.4772(4) 0.061(3) Uani d . . . 1 . .
H H17A 0.129187 0.758885 0.501313 0.073 Uiso calc U . R 1 . .
C C18A 0.1536(7) 0.8444(7) 0.4362(4) 0.060(3) Uani d . . . 1 . .
H H18A 0.077782 0.859614 0.432694 0.072 Uiso calc U . R 1 . .
C C19A 0.2329(6) 0.8829(6) 0.3996(3) 0.0412(19) Uani d . . . 1 . .
C C20A 0.4970(7) 0.7724(4) 0.4564(3) 0.0352(17) Uani d . . . 1 . .
H H20A 0.541144 0.815256 0.434395 0.042 Uiso calc U . R 1 . .
C C21A 0.5331(9) 0.6825(5) 0.4304(4) 0.060(3) Uani d . . . 1 . .
H H21D 0.520094 0.682585 0.389361 0.091 Uiso calc U . R 1 . .
H H21E 0.490678 0.639076 0.450938 0.091 Uiso calc U . R 1 . .
H H21F 0.611609 0.668576 0.434218 0.091 Uiso calc U . R 1 . .
C C22A 0.5225(8) 0.7757(5) 0.5199(3) 0.0428(19) Uani d . . . 1 . .
H H22D 0.601697 0.763202 0.522216 0.064 Uiso calc U . R 1 . .
H H22E 0.48267 0.732426 0.542321 0.064 Uiso calc U . R 1 . .
H H22F 0.499269 0.833446 0.53575 0.064 Uiso calc U . R 1 . .
C C23A 0.1996(6) 0.9483(7) 0.3543(4) 0.057(3) Uani d . . . 1 . .
H H23A 0.268341 0.964666 0.331773 0.068 Uiso calc U . R 1 . .
C C24A 0.1415(8) 1.0307(7) 0.3825(4) 0.061(3) Uani d . . . 1 . .
H H24D 0.123331 1.072793 0.352434 0.091 Uiso calc U . R 1 . .
H H24E 0.190072 1.055404 0.408031 0.091 Uiso calc U . R 1 . .
H H24F 0.073742 1.016608 0.405124 0.091 Uiso calc U . R 1 . .
C C25A 0.1282(8) 0.9107(9) 0.3116(4) 0.077(4) Uani d . . . 1 . .
H H25D 0.10756 0.95518 0.283453 0.115 Uiso calc U . R 1 . .
H H25E 0.061597 0.891324 0.332657 0.115 Uiso calc U . R 1 . .
H H25F 0.169633 0.861356 0.291231 0.115 Uiso calc U . R 1 . .
C C26A 0.6020(5) 1.0598(4) 0.3502(2) 0.0195(12) Uani d . . . 1 . .
C C27A 0.5666(6) 1.1369(4) 0.3231(3) 0.0240(13) Uani d . . . 1 . .
C C28A 0.6294(6) 1.2075(4) 0.3293(3) 0.0298(15) Uani d . . . 1 . .
H H28A 0.608592 1.26131 0.311859 0.036 Uiso calc U . R 1 . .
C C29A 0.7204(6) 1.2001(4) 0.3600(3) 0.0338(17) Uani d . . . 1 . .
H H29A 0.761903 1.248652 0.363209 0.041 Uiso calc U . R 1 . .
C C30A 0.7523(6) 1.1224(4) 0.3865(3) 0.0270(14) Uani d . . . 1 . .
H H30A 0.815342 1.118607 0.407542 0.032 Uiso calc U . R 1 . .
C C31A 0.6928(5) 1.0497(4) 0.3825(3) 0.0207(12) Uani d . . . 1 . .
C C32A 0.4642(6) 1.1464(4) 0.2908(3) 0.0290(14) Uani d . . . 1 . .
H H32A 0.444024 1.086831 0.282527 0.035 Uiso calc U . R 1 . .
C C33A 0.3681(7) 1.1920(5) 0.3294(3) 0.0406(18) Uani d . . . 1 . .
H H33D 0.384897 1.251085 0.337692 0.061 Uiso calc U . R 1 . .
H H33E 0.357393 1.159956 0.365799 0.061 Uiso calc U . R 1 . .
H H33F 0.300931 1.193874 0.309482 0.061 Uiso calc U . R 1 . .
C C34A 0.4817(7) 1.1936(5) 0.2324(3) 0.0380(18) Uani d . . . 1 . .
H H34D 0.543101 1.163336 0.208582 0.057 Uiso calc U . R 1 . .
H H34E 0.498377 1.253185 0.239263 0.057 Uiso calc U . R 1 . .
H H34F 0.414686 1.194244 0.21237 0.057 Uiso calc U . R 1 . .
C C35A 0.7236(5) 0.9666(4) 0.4147(3) 0.0218(12) Uani d . . . 1 . .
H H35A 0.696046 0.91744 0.394195 0.026 Uiso calc U . R 1 . .
C C36A 0.6671(6) 0.9705(4) 0.4768(3) 0.0278(14) Uani d . . . 1 . .
H H36D 0.587184 0.978934 0.475473 0.042 Uiso calc U . R 1 . .
H H36E 0.692185 1.018847 0.497526 0.042 Uiso calc U . R 1 . .
H H36F 0.68593 0.916156 0.496796 0.042 Uiso calc U . R 1 . .
C C37A 0.8476(5) 0.9481(5) 0.4167(3) 0.0345(16) Uani d . . . 1 . .
H H37D 0.884274 0.950943 0.377503 0.052 Uiso calc U . R 1 . .
H H37E 0.863196 0.890195 0.432745 0.052 Uiso calc U . R 1 . .
H H37F 0.874748 0.991291 0.441188 0.052 Uiso calc U . R 1 . .
C C38A 0.5159(5) 0.9735(4) 0.1767(3) 0.0228(13) Uani d . . . 1 . .
C C39A 0.4067(6) 0.9757(4) 0.1971(3) 0.0260(13) Uani d . . . 1 . .
H H39A 0.387259 0.956114 0.235208 0.031 Uiso calc U . R 1 . .
C C40A 0.3236(6) 1.0063(5) 0.1626(3) 0.0331(16) Uani d . . . 1 . .
H H40A 0.248625 1.007869 0.177457 0.04 Uiso calc U . R 1 . .
C C41A 0.3515(7) 1.0343(5) 0.1064(3) 0.0354(17) Uani d . . . 1 . .
H H41A 0.295812 1.056136 0.082947 0.042 Uiso calc U . R 1 . .
C C42A 0.4618(6) 1.0300(4) 0.0850(3) 0.0336(16) Uani d . . . 1 . .
H H42A 0.480902 1.048603 0.046536 0.04 Uiso calc U . R 1 . .
C C43A 0.5449(6) 0.9989(4) 0.1189(3) 0.0233(13) Uani d . . . 1 . .
C C44A 0.6627(6) 0.9882(4) 0.1003(3) 0.0262(14) Uani d . . . 1 . .
C C45A 0.7099(7) 1.0055(4) 0.0438(3) 0.0353(17) Uani d . . . 1 . .
H H45A 0.665054 1.027999 0.015022 0.042 Uiso calc U . R 1 . .
C C46A 0.8230(7) 0.9890(4) 0.0310(3) 0.0376(18) Uani d . . . 1 . .
H H46A 0.855228 0.999767 -0.006828 0.045 Uiso calc U . R 1 . .
C C47A 0.8888(6) 0.9571(5) 0.0728(3) 0.0354(17) Uani d . . . 1 . .
H H47A 0.965707 0.945883 0.063248 0.042 Uiso calc U . R 1 . .
C C48A 0.8437(6) 0.9409(4) 0.1293(3) 0.0279(14) Uani d . . . 1 . .
H H48A 0.889776 0.919676 0.157862 0.034 Uiso calc U . R 1 . .
C C49A 0.7304(6) 0.9564(4) 0.1429(3) 0.0251(14) Uani d . . . 1 . .
O O3S 0.3211(5) 0.7686(4) 0.0332(3) 0.0609(17) Uani d . . . 1 . .
C C1S 0.2487(12) 0.7867(9) 0.1311(5) 0.095(4) Uani d . . . 1 . .
H H1SA 0.201778 0.837089 0.119711 0.143 Uiso calc U . R 1 . .
H H1SB 0.266842 0.794431 0.17091 0.143 Uiso calc U . R 1 . .
H H1SC 0.209745 0.734387 0.128808 0.143 Uiso calc U . R 1 . .
C C2S 0.3527(10) 0.7780(7) 0.0913(5) 0.072(3) Uani d . . . 1 . .
H H2SA 0.393748 0.829943 0.093833 0.087 Uiso calc U . R 1 . .
H H2SB 0.400332 0.726605 0.101888 0.087 Uiso calc U . R 1 . .
C C4S 0.4120(8) 0.7573(6) -0.0072(5) 0.062(3) Uani d . . . 1 . .
H H4SA 0.456418 0.703208 0.001501 0.074 Uiso calc U . R 1 . .
H H4SB 0.458355 0.806128 -0.004479 0.074 Uiso calc U . R 1 . .
C C5S 0.3769(8) 0.7526(6) -0.0682(5) 0.066(3) Uani d . . . 1 . .
H H5SA 0.442389 0.745394 -0.095913 0.099 Uiso calc U . R 1 . .
H H5SB 0.333147 0.806231 -0.076822 0.099 Uiso calc U . R 1 . .
H H5SC 0.332743 0.703299 -0.071155 0.099 Uiso calc U . R 1 . .
O O3R 0.0327(5) 0.3399(6) 0.5280(3) 0.072(2) Uani d . . . 1 . .
C C1R -0.0985(13) 0.4029(9) 0.6001(5) 0.105(5) Uani d . . . 1 . .
H H1RA -0.149332 0.360039 0.591888 0.126 Uiso calc U . R 1 . .
H H1RB -0.114436 0.455653 0.577748 0.126 Uiso calc U . R 1 . .
H H1RC -0.107467 0.416759 0.641457 0.126 Uiso calc U . R 1 . .
C C2R 0.0127(13) 0.3683(9) 0.5842(6) 0.099(5) Uani d . . . 1 . .
H H2RA 0.062806 0.413519 0.590429 0.118 Uiso calc U . R 1 . .
H H2RB 0.030607 0.319365 0.61028 0.118 Uiso calc U . R 1 . .
C C4R 0.1405(10) 0.3145(10) 0.5078(8) 0.118(6) Uani d . . . 1 . .
H H4RA 0.171363 0.269696 0.533778 0.141 Uiso calc U . R 1 . .
H H4RB 0.185212 0.364779 0.508041 0.141 Uiso calc U . R 1 . .
C C5R 0.1459(15) 0.280(2) 0.4500(7) 0.256(19) Uani d . . . 1 . .
H H5RA 0.092779 0.236842 0.448595 0.384 Uiso calc U . R 1 . .
H H5RB 0.220194 0.253843 0.43896 0.384 Uiso calc U . R 1 . .
H H5RC 0.128346 0.327574 0.423136 0.384 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C49 . 2.057(7) ?
Au1 C38 . 2.072(7) ?
Au1 C3 . 2.080(6) ?
Au1 Cl2 . 2.376(3) ?
N5 N6 . 1.325(7) ?
N5 C4 . 1.374(7) ?
N5 C14 . 1.457(7) ?
N6 N7 . 1.344(7) ?
N7 C3 . 1.383(7) ?
N7 C26 . 1.446(7) ?
N9 C8 . 1.332(8) ?
N9 C10 . 1.349(8) ?
N13 C8 . 1.330(8) ?
N13 C12 . 1.358(8) ?
C3 C4 . 1.386(8) ?
C4 C8 . 1.488(8) ?
C10 C11 . 1.370(10) ?
C10 H10 . 0.95 ?
C11 C12 . 1.379(10) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C14 C15 . 1.397(9) ?
C14 C19 . 1.403(9) ?
C15 C16 . 1.406(9) ?
C15 C20 . 1.519(9) ?
C16 C17 . 1.385(10) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(10) ?
C17 H17 . 0.95 ?
C18 C19 . 1.397(9) ?
C18 H18 . 0.95 ?
C19 C23 . 1.518(9) ?
C20 C21 . 1.534(10) ?
C20 C22 . 1.534(9) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.530(10) ?
C23 C24 . 1.534(10) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.394(8) ?
C26 C31 . 1.398(8) ?
C27 C28 . 1.401(8) ?
C27 C32 . 1.533(9) ?
C28 C29 . 1.384(9) ?
C28 H28 . 0.95 ?
C29 C30 . 1.394(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.395(8) ?
C30 H30 . 0.95 ?
C31 C35 . 1.524(8) ?
C32 C34 . 1.536(10) ?
C32 C33 . 1.540(10) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.532(9) ?
C35 C37 . 1.534(9) ?
C35 H35 . 1.0 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.385(10) ?
C38 C43 . 1.408(9) ?
C39 C40 . 1.384(10) ?
C39 H39 . 0.95 ?
C40 C41 . 1.385(11) ?
C40 H40 . 0.95 ?
C41 C42 . 1.393(11) ?
C41 H41 . 0.95 ?
C42 C43 . 1.391(10) ?
C42 H42 . 0.95 ?
C43 C44 . 1.467(10) ?
C44 C45 . 1.407(9) ?
C44 C49 . 1.412(9) ?
C45 C46 . 1.377(11) ?
C45 H45 . 0.95 ?
C46 C47 . 1.372(11) ?
C46 H46 . 0.95 ?
C47 C48 . 1.383(10) ?
C47 H47 . 0.95 ?
C48 C49 . 1.396(10) ?
C48 H48 . 0.95 ?
Au1A C38A . 2.040(7) ?
Au1A C49A . 2.053(7) ?
Au1A C3A . 2.066(6) ?
Au1A Cl2A . 2.385(3) ?
N5A N6A . 1.330(7) ?
N5A C4A . 1.375(7) ?
N5A C14A . 1.449(7) ?
N6A N7A . 1.343(7) ?
N7A C3A . 1.368(7) ?
N7A C26A . 1.459(7) ?
N9A C8A . 1.329(8) ?
N9A C10A . 1.340(8) ?
N13A C8A . 1.332(8) ?
N13A C12A . 1.348(9) ?
C3A C4A . 1.384(8) ?
C4A C8A . 1.480(8) ?
C10A C11A . 1.355(10) ?
C10A H10A . 0.95 ?
C11A C12A . 1.385(10) ?
C11A H11A . 0.95 ?
C12A H12A . 0.95 ?
C14A C15A . 1.396(10) ?
C14A C19A . 1.398(11) ?
C15A C16A . 1.400(10) ?
C15A C20A . 1.515(11) ?
C16A C17A . 1.370(14) ?
C16A H16A . 0.95 ?
C17A C18A . 1.380(15) ?
C17A H17A . 0.95 ?
C18A C19A . 1.399(10) ?
C18A H18A . 0.95 ?
C19A C23A . 1.516(12) ?
C20A C21A . 1.536(10) ?
C20A C22A . 1.538(10) ?
C20A H20A . 1.0 ?
C21A H21D . 0.98 ?
C21A H21E . 0.98 ?
C21A H21F . 0.98 ?
C22A H22D . 0.98 ?
C22A H22E . 0.98 ?
C22A H22F . 0.98 ?
C23A C24A . 1.529(14) ?
C23A C25A . 1.531(13) ?
C23A H23A . 1.0 ?
C24A H24D . 0.98 ?
C24A H24E . 0.98 ?
C24A H24F . 0.98 ?
C25A H25D . 0.98 ?
C25A H25E . 0.98 ?
C25A H25F . 0.98 ?
C26A C31A . 1.395(9) ?
C26A C27A . 1.403(8) ?
C27A C28A . 1.405(9) ?
C27A C32A . 1.516(10) ?
C28A C29A . 1.374(11) ?
C28A H28A . 0.95 ?
C29A C30A . 1.391(10) ?
C29A H29A . 0.95 ?
C30A C31A . 1.400(8) ?
C30A H30A . 0.95 ?
C31A C35A . 1.522(8) ?
C32A C33A . 1.537(10) ?
C32A C34A . 1.541(9) ?
C32A H32A . 1.0 ?
C33A H33D . 0.98 ?
C33A H33E . 0.98 ?
C33A H33F . 0.98 ?
C34A H34D . 0.98 ?
C34A H34E . 0.98 ?
C34A H34F . 0.98 ?
C35A C37A . 1.527(9) ?
C35A C36A . 1.540(9) ?
C35A H35A . 1.0 ?
C36A H36D . 0.98 ?
C36A H36E . 0.98 ?
C36A H36F . 0.98 ?
C37A H37D . 0.98 ?
C37A H37E . 0.98 ?
C37A H37F . 0.98 ?
C38A C39A . 1.375(9) ?
C38A C43A . 1.416(9) ?
C39A C40A . 1.403(9) ?
C39A H39A . 0.95 ?
C40A C41A . 1.394(10) ?
C40A H40A . 0.95 ?
C41A C42A . 1.393(11) ?
C41A H41A . 0.95 ?
C42A C43A . 1.398(10) ?
C42A H42A . 0.95 ?
C43A C44A . 1.464(10) ?
C44A C49A . 1.408(10) ?
C44A C45A . 1.418(9) ?
C45A C46A . 1.392(11) ?
C45A H45A . 0.95 ?
C46A C47A . 1.381(11) ?
C46A H46A . 0.95 ?
C47A C48A . 1.403(9) ?
C47A H47A . 0.95 ?
C48A C49A . 1.397(10) ?
C48A H48A . 0.95 ?
O3S C4S . 1.387(11) ?
O3S C2S . 1.450(12) ?
C1S C2S . 1.501(17) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C4S C5S . 1.523(15) ?
C4S H4SA . 0.99 ?
C4S H4SB . 0.99 ?
C5S H5SA . 0.98 ?
C5S H5SB . 0.98 ?
C5S H5SC . 0.98 ?
O3R C2R . 1.373(14) ?
O3R C4R . 1.386(13) ?
C1R C2R . 1.438(18) ?
C1R H1RA . 0.98 ?
C1R H1RB . 0.98 ?
C1R H1RC . 0.98 ?
C2R H2RA . 0.99 ?
C2R H2RB . 0.99 ?
C4R C5R . 1.44(2) ?
C4R H4RA . 0.99 ?
C4R H4RB . 0.99 ?
C5R H5RA . 0.98 ?
C5R H5RB . 0.98 ?
C5R H5RC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C49 Au1 C38 . . 80.7(3) ?
C49 Au1 C3 . . 174.7(2) ?
C38 Au1 C3 . . 94.1(3) ?
C49 Au1 Cl2 . . 94.5(2) ?
C38 Au1 Cl2 . . 175.16(19) ?
C3 Au1 Cl2 . . 90.7(2) ?
N6 N5 C4 . . 112.1(5) ?
N6 N5 C14 . . 118.2(5) ?
C4 N5 C14 . . 129.6(5) ?
N5 N6 N7 . . 103.7(4) ?
N6 N7 C3 . . 114.2(5) ?
N6 N7 C26 . . 116.0(4) ?
C3 N7 C26 . . 129.7(5) ?
C8 N9 C10 . . 114.3(6) ?
C8 N13 C12 . . 114.8(6) ?
N7 C3 C4 . . 102.6(5) ?
N7 C3 Au1 . . 126.1(4) ?
C4 C3 Au1 . . 130.7(4) ?
N5 C4 C3 . . 107.4(5) ?
N5 C4 C8 . . 122.2(5) ?
C3 C4 C8 . . 130.4(5) ?
N13 C8 N9 . . 128.7(6) ?
N13 C8 C4 . . 116.3(5) ?
N9 C8 C4 . . 115.0(5) ?
N9 C10 C11 . . 123.0(6) ?
N9 C10 H10 . . 118.5 ?
C11 C10 H10 . . 118.5 ?
C10 C11 C12 . . 117.3(6) ?
C10 C11 H11 . . 121.4 ?
C12 C11 H11 . . 121.4 ?
N13 C12 C11 . . 121.9(7) ?
N13 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C15 C14 C19 . . 125.2(6) ?
C15 C14 N5 . . 117.8(5) ?
C19 C14 N5 . . 117.0(5) ?
C14 C15 C16 . . 115.5(6) ?
C14 C15 C20 . . 123.2(6) ?
C16 C15 C20 . . 121.3(6) ?
C17 C16 C15 . . 121.0(6) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 121.5(6) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C17 C18 C19 . . 120.2(6) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C18 C19 C14 . . 116.5(6) ?
C18 C19 C23 . . 121.0(6) ?
C14 C19 C23 . . 122.5(6) ?
C15 C20 C21 . . 111.6(6) ?
C15 C20 C22 . . 110.7(6) ?
C21 C20 C22 . . 110.6(5) ?
C15 C20 H20 . . 108.0 ?
C21 C20 H20 . . 108.0 ?
C22 C20 H20 . . 108.0 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C19 C23 C25 . . 111.3(6) ?
C19 C23 C24 . . 111.2(6) ?
C25 C23 C24 . . 111.3(6) ?
C19 C23 H23 . . 107.6 ?
C25 C23 H23 . . 107.6 ?
C24 C23 H23 . . 107.6 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C31 . . 124.3(5) ?
C27 C26 N7 . . 118.3(5) ?
C31 C26 N7 . . 117.2(5) ?
C26 C27 C28 . . 117.1(6) ?
C26 C27 C32 . . 123.3(5) ?
C28 C27 C32 . . 119.6(5) ?
C29 C28 C27 . . 120.3(6) ?
C29 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C28 C29 C30 . . 120.8(6) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C31 . . 121.1(6) ?
C29 C30 H30 . . 119.4 ?
C31 C30 H30 . . 119.4 ?
C30 C31 C26 . . 116.3(5) ?
C30 C31 C35 . . 121.6(6) ?
C26 C31 C35 . . 122.0(5) ?
C27 C32 C34 . . 110.4(6) ?
C27 C32 C33 . . 110.8(6) ?
C34 C32 C33 . . 111.7(6) ?
C27 C32 H32 . . 107.9 ?
C34 C32 H32 . . 107.9 ?
C33 C32 H32 . . 107.9 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C31 C35 C36 . . 112.8(5) ?
C31 C35 C37 . . 110.6(5) ?
C36 C35 C37 . . 109.5(6) ?
C31 C35 H35 . . 107.9 ?
C36 C35 H35 . . 107.9 ?
C37 C35 H35 . . 107.9 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C43 . . 120.7(6) ?
C39 C38 Au1 . . 125.4(5) ?
C43 C38 Au1 . . 113.9(5) ?
C40 C39 C38 . . 119.0(6) ?
C40 C39 H39 . . 120.5 ?
C38 C39 H39 . . 120.5 ?
C39 C40 C41 . . 121.8(7) ?
C39 C40 H40 . . 119.1 ?
C41 C40 H40 . . 119.1 ?
C40 C41 C42 . . 118.6(7) ?
C40 C41 H41 . . 120.7 ?
C42 C41 H41 . . 120.7 ?
C43 C42 C41 . . 121.2(7) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C38 . . 118.6(7) ?
C42 C43 C44 . . 125.5(6) ?
C38 C43 C44 . . 115.8(6) ?
C45 C44 C49 . . 119.7(7) ?
C45 C44 C43 . . 125.4(7) ?
C49 C44 C43 . . 114.8(6) ?
C46 C45 C44 . . 120.3(7) ?
C46 C45 H45 . . 119.8 ?
C44 C45 H45 . . 119.8 ?
C47 C46 C45 . . 119.2(7) ?
C47 C46 H46 . . 120.4 ?
C45 C46 H46 . . 120.4 ?
C46 C47 C48 . . 122.5(7) ?
C46 C47 H47 . . 118.8 ?
C48 C47 H47 . . 118.8 ?
C47 C48 C49 . . 119.3(7) ?
C47 C48 H48 . . 120.3 ?
C49 C48 H48 . . 120.3 ?
C48 C49 C44 . . 119.0(6) ?
C48 C49 Au1 . . 126.3(5) ?
C44 C49 Au1 . . 114.7(5) ?
C38A Au1A C49A . . 81.2(3) ?
C38A Au1A C3A . . 94.3(3) ?
C49A Au1A C3A . . 175.2(3) ?
C38A Au1A Cl2A . . 176.21(18) ?
C49A Au1A Cl2A . . 95.0(2) ?
C3A Au1A Cl2A . . 89.4(2) ?
N6A N5A C4A . . 112.1(5) ?
N6A N5A C14A . . 118.2(5) ?
C4A N5A C14A . . 129.7(5) ?
N5A N6A N7A . . 103.1(4) ?
N6A N7A C3A . . 114.8(5) ?
N6A N7A C26A . . 117.6(5) ?
C3A N7A C26A . . 127.5(5) ?
C8A N9A C10A . . 115.2(6) ?
C8A N13A C12A . . 115.1(6) ?
N7A C3A C4A . . 102.8(5) ?
N7A C3A Au1A . . 125.7(4) ?
C4A C3A Au1A . . 131.1(4) ?
N5A C4A C3A . . 107.2(5) ?
N5A C4A C8A . . 124.5(5) ?
C3A C4A C8A . . 128.3(5) ?
N9A C8A N13A . . 127.3(6) ?
N9A C8A C4A . . 115.0(5) ?
N13A C8A C4A . . 117.7(5) ?
N9A C10A C11A . . 123.5(6) ?
N9A C10A H10A . . 118.2 ?
C11A C10A H10A . . 118.2 ?
C10A C11A C12A . . 116.4(6) ?
C10A C11A H11A . . 121.8 ?
C12A C11A H11A . . 121.8 ?
N13A C12A C11A . . 122.4(7) ?
N13A C12A H12A . . 118.8 ?
C11A C12A H12A . . 118.8 ?
C15A C14A C19A . . 125.1(6) ?
C15A C14A N5A . . 117.7(6) ?
C19A C14A N5A . . 117.3(6) ?
C14A C15A C16A . . 115.8(8) ?
C14A C15A C20A . . 122.8(6) ?
C16A C15A C20A . . 121.4(7) ?
C17A C16A C15A . . 121.0(8) ?
C17A C16A H16A . . 119.5 ?
C15A C16A H16A . . 119.5 ?
C16A C17A C18A . . 121.5(7) ?
C16A C17A H17A . . 119.2 ?
C18A C17A H17A . . 119.2 ?
C17A C18A C19A . . 120.7(9) ?
C17A C18A H18A . . 119.6 ?
C19A C18A H18A . . 119.6 ?
C14A C19A C18A . . 115.9(8) ?
C14A C19A C23A . . 123.2(6) ?
C18A C19A C23A . . 121.0(8) ?
C15A C20A C21A . . 111.0(7) ?
C15A C20A C22A . . 112.2(6) ?
C21A C20A C22A . . 110.6(6) ?
C15A C20A H20A . . 107.6 ?
C21A C20A H20A . . 107.6 ?
C22A C20A H20A . . 107.6 ?
C20A C21A H21D . . 109.5 ?
C20A C21A H21E . . 109.5 ?
H21D C21A H21E . . 109.5 ?
C20A C21A H21F . . 109.5 ?
H21D C21A H21F . . 109.5 ?
H21E C21A H21F . . 109.5 ?
C20A C22A H22D . . 109.5 ?
C20A C22A H22E . . 109.5 ?
H22D C22A H22E . . 109.5 ?
C20A C22A H22F . . 109.5 ?
H22D C22A H22F . . 109.5 ?
H22E C22A H22F . . 109.5 ?
C19A C23A C24A . . 110.9(7) ?
C19A C23A C25A . . 112.1(9) ?
C24A C23A C25A . . 110.8(7) ?
C19A C23A H23A . . 107.6 ?
C24A C23A H23A . . 107.6 ?
C25A C23A H23A . . 107.6 ?
C23A C24A H24D . . 109.5 ?
C23A C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C23A C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
C23A C25A H25D . . 109.5 ?
C23A C25A H25E . . 109.5 ?
H25D C25A H25E . . 109.5 ?
C23A C25A H25F . . 109.5 ?
H25D C25A H25F . . 109.5 ?
H25E C25A H25F . . 109.5 ?
C31A C26A C27A . . 124.6(5) ?
C31A C26A N7A . . 117.7(5) ?
C27A C26A N7A . . 117.8(6) ?
C26A C27A C28A . . 116.1(6) ?
C26A C27A C32A . . 122.9(6) ?
C28A C27A C32A . . 120.9(6) ?
C29A C28A C27A . . 121.3(6) ?
C29A C28A H28A . . 119.4 ?
C27A C28A H28A . . 119.4 ?
C28A C29A C30A . . 120.7(6) ?
C28A C29A H29A . . 119.6 ?
C30A C29A H29A . . 119.6 ?
C29A C30A C31A . . 121.0(7) ?
C29A C30A H30A . . 119.5 ?
C31A C30A H30A . . 119.5 ?
C26A C31A C30A . . 116.3(6) ?
C26A C31A C35A . . 122.8(5) ?
C30A C31A C35A . . 120.8(6) ?
C27A C32A C33A . . 109.9(6) ?
C27A C32A C34A . . 113.1(6) ?
C33A C32A C34A . . 111.0(6) ?
C27A C32A H32A . . 107.5 ?
C33A C32A H32A . . 107.5 ?
C34A C32A H32A . . 107.5 ?
C32A C33A H33D . . 109.5 ?
C32A C33A H33E . . 109.5 ?
H33D C33A H33E . . 109.5 ?
C32A C33A H33F . . 109.5 ?
H33D C33A H33F . . 109.5 ?
H33E C33A H33F . . 109.5 ?
C32A C34A H34D . . 109.5 ?
C32A C34A H34E . . 109.5 ?
H34D C34A H34E . . 109.5 ?
C32A C34A H34F . . 109.5 ?
H34D C34A H34F . . 109.5 ?
H34E C34A H34F . . 109.5 ?
C31A C35A C37A . . 113.0(5) ?
C31A C35A C36A . . 110.1(5) ?
C37A C35A C36A . . 109.4(5) ?
C31A C35A H35A . . 108.1 ?
C37A C35A H35A . . 108.1 ?
C36A C35A H35A . . 108.1 ?
C35A C36A H36D . . 109.5 ?
C35A C36A H36E . . 109.5 ?
H36D C36A H36E . . 109.5 ?
C35A C36A H36F . . 109.5 ?
H36D C36A H36F . . 109.5 ?
H36E C36A H36F . . 109.5 ?
C35A C37A H37D . . 109.5 ?
C35A C37A H37E . . 109.5 ?
H37D C37A H37E . . 109.5 ?
C35A C37A H37F . . 109.5 ?
H37D C37A H37F . . 109.5 ?
H37E C37A H37F . . 109.5 ?
C39A C38A C43A . . 119.5(6) ?
C39A C38A Au1A . . 126.3(5) ?
C43A C38A Au1A . . 114.1(5) ?
C38A C39A C40A . . 121.2(6) ?
C38A C39A H39A . . 119.4 ?
C40A C39A H39A . . 119.4 ?
C41A C40A C39A . . 119.8(7) ?
C41A C40A H40A . . 120.1 ?
C39A C40A H40A . . 120.1 ?
C42A C41A C40A . . 119.3(7) ?
C42A C41A H41A . . 120.4 ?
C40A C41A H41A . . 120.4 ?
C41A C42A C43A . . 121.2(7) ?
C41A C42A H42A . . 119.4 ?
C43A C42A H42A . . 119.4 ?
C42A C43A C38A . . 119.0(6) ?
C42A C43A C44A . . 125.9(6) ?
C38A C43A C44A . . 115.1(6) ?
C49A C44A C45A . . 119.9(7) ?
C49A C44A C43A . . 115.2(6) ?
C45A C44A C43A . . 124.9(7) ?
C46A C45A C44A . . 119.1(7) ?
C46A C45A H45A . . 120.5 ?
C44A C45A H45A . . 120.5 ?
C47A C46A C45A . . 120.7(7) ?
C47A C46A H46A . . 119.6 ?
C45A C46A H46A . . 119.6 ?
C46A C47A C48A . . 121.0(7) ?
C46A C47A H47A . . 119.5 ?
C48A C47A H47A . . 119.5 ?
C49A C48A C47A . . 119.2(7) ?
C49A C48A H48A . . 120.4 ?
C47A C48A H48A . . 120.4 ?
C48A C49A C44A . . 120.1(6) ?
C48A C49A Au1A . . 125.9(5) ?
C44A C49A Au1A . . 114.0(5) ?
C4S O3S C2S . . 111.8(8) ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
O3S C2S C1S . . 107.1(9) ?
O3S C2S H2SA . . 110.3 ?
C1S C2S H2SA . . 110.3 ?
O3S C2S H2SB . . 110.3 ?
C1S C2S H2SB . . 110.3 ?
H2SA C2S H2SB . . 108.5 ?
O3S C4S C5S . . 110.9(8) ?
O3S C4S H4SA . . 109.5 ?
C5S C4S H4SA . . 109.5 ?
O3S C4S H4SB . . 109.5 ?
C5S C4S H4SB . . 109.5 ?
H4SA C4S H4SB . . 108.0 ?
C4S C5S H5SA . . 109.5 ?
C4S C5S H5SB . . 109.5 ?
H5SA C5S H5SB . . 109.5 ?
C4S C5S H5SC . . 109.5 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
C2R O3R C4R . . 117.8(11) ?
C2R C1R H1RA . . 109.5 ?
C2R C1R H1RB . . 109.5 ?
H1RA C1R H1RB . . 109.5 ?
C2R C1R H1RC . . 109.5 ?
H1RA C1R H1RC . . 109.5 ?
H1RB C1R H1RC . . 109.5 ?
O3R C2R C1R . . 114.6(10) ?
O3R C2R H2RA . . 108.6 ?
C1R C2R H2RA . . 108.6 ?
O3R C2R H2RB . . 108.6 ?
C1R C2R H2RB . . 108.6 ?
H2RA C2R H2RB . . 107.6 ?
O3R C4R C5R . . 110.6(13) ?
O3R C4R H4RA . . 109.5 ?
C5R C4R H4RA . . 109.5 ?
O3R C4R H4RB . . 109.5 ?
C5R C4R H4RB . . 109.5 ?
H4RA C4R H4RB . . 108.1 ?
C4R C5R H5RA . . 109.5 ?
C4R C5R H5RB . . 109.5 ?
H5RA C5R H5RB . . 109.5 ?
C4R C5R H5RC . . 109.5 ?
H5RA C5R H5RC . . 109.5 ?
H5RB C5R H5RC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N5 N6 N7 . . . . 0.2(6) ?
C14 N5 N6 N7 . . . . -176.8(5) ?
N5 N6 N7 C3 . . . . 0.3(6) ?
N5 N6 N7 C26 . . . . -176.3(5) ?
N6 N7 C3 C4 . . . . -0.6(6) ?
C26 N7 C3 C4 . . . . 175.4(5) ?
N6 N7 C3 Au1 . . . . 171.0(4) ?
C26 N7 C3 Au1 . . . . -13.0(8) ?
N6 N5 C4 C3 . . . . -0.6(7) ?
C14 N5 C4 C3 . . . . 176.0(5) ?
N6 N5 C4 C8 . . . . 179.9(5) ?
C14 N5 C4 C8 . . . . -3.5(9) ?
N7 C3 C4 N5 . . . . 0.7(6) ?
Au1 C3 C4 N5 . . . . -170.4(4) ?
N7 C3 C4 C8 . . . . -179.9(6) ?
Au1 C3 C4 C8 . . . . 9.1(10) ?
C12 N13 C8 N9 . . . . 1.0(10) ?
C12 N13 C8 C4 . . . . -178.5(6) ?
C10 N9 C8 N13 . . . . -1.4(10) ?
C10 N9 C8 C4 . . . . 178.1(6) ?
N5 C4 C8 N13 . . . . 39.5(8) ?
C3 C4 C8 N13 . . . . -139.8(7) ?
N5 C4 C8 N9 . . . . -140.0(6) ?
C3 C4 C8 N9 . . . . 40.6(9) ?
C8 N9 C10 C11 . . . . 0.3(10) ?
N9 C10 C11 C12 . . . . 0.9(11) ?
C8 N13 C12 C11 . . . . 0.5(11) ?
C10 C11 C12 N13 . . . . -1.3(12) ?
N6 N5 C14 C15 . . . . -97.5(6) ?
C4 N5 C14 C15 . . . . 86.1(8) ?
N6 N5 C14 C19 . . . . 82.5(7) ?
C4 N5 C14 C19 . . . . -93.8(7) ?
C19 C14 C15 C16 . . . . 2.4(9) ?
N5 C14 C15 C16 . . . . -177.6(5) ?
C19 C14 C15 C20 . . . . -177.7(6) ?
N5 C14 C15 C20 . . . . 2.4(8) ?
C14 C15 C16 C17 . . . . -1.4(9) ?
C20 C15 C16 C17 . . . . 178.7(6) ?
C15 C16 C17 C18 . . . . -1.4(10) ?
C16 C17 C18 C19 . . . . 3.3(10) ?
C17 C18 C19 C14 . . . . -2.3(9) ?
C17 C18 C19 C23 . . . . 178.8(6) ?
C15 C14 C19 C18 . . . . -0.6(9) ?
N5 C14 C19 C18 . . . . 179.4(5) ?
C15 C14 C19 C23 . . . . 178.4(6) ?
N5 C14 C19 C23 . . . . -1.7(8) ?
C14 C15 C20 C21 . . . . 128.5(6) ?
C16 C15 C20 C21 . . . . -51.5(8) ?
C14 C15 C20 C22 . . . . -107.9(7) ?
C16 C15 C20 C22 . . . . 72.1(8) ?
C18 C19 C23 C25 . . . . 65.9(8) ?
C14 C19 C23 C25 . . . . -113.0(7) ?
C18 C19 C23 C24 . . . . -58.9(8) ?
C14 C19 C23 C24 . . . . 122.2(7) ?
N6 N7 C26 C27 . . . . -96.1(6) ?
C3 N7 C26 C27 . . . . 87.9(7) ?
N6 N7 C26 C31 . . . . 79.9(6) ?
C3 N7 C26 C31 . . . . -96.0(7) ?
C31 C26 C27 C28 . . . . 0.2(9) ?
N7 C26 C27 C28 . . . . 176.0(5) ?
C31 C26 C27 C32 . . . . 178.8(6) ?
N7 C26 C27 C32 . . . . -5.4(9) ?
C26 C27 C28 C29 . . . . 0.1(9) ?
C32 C27 C28 C29 . . . . -178.5(6) ?
C27 C28 C29 C30 . . . . 0.5(9) ?
C28 C29 C30 C31 . . . . -1.4(10) ?
C29 C30 C31 C26 . . . . 1.6(9) ?
C29 C30 C31 C35 . . . . -175.7(6) ?
C27 C26 C31 C30 . . . . -1.1(9) ?
N7 C26 C31 C30 . . . . -176.9(5) ?
C27 C26 C31 C35 . . . . 176.2(6) ?
N7 C26 C31 C35 . . . . 0.4(8) ?
C26 C27 C32 C34 . . . . -117.3(7) ?
C28 C27 C32 C34 . . . . 61.3(8) ?
C26 C27 C32 C33 . . . . 118.4(7) ?
C28 C27 C32 C33 . . . . -63.1(8) ?
C30 C31 C35 C36 . . . . -39.5(8) ?
C26 C31 C35 C36 . . . . 143.4(6) ?
C30 C31 C35 C37 . . . . 83.5(7) ?
C26 C31 C35 C37 . . . . -93.6(7) ?
C43 C38 C39 C40 . . . . 2.8(10) ?
Au1 C38 C39 C40 . . . . -177.7(5) ?
C38 C39 C40 C41 . . . . -3.3(11) ?
C39 C40 C41 C42 . . . . 2.0(12) ?
C40 C41 C42 C43 . . . . 0.0(12) ?
C41 C42 C43 C38 . . . . -0.5(10) ?
C41 C42 C43 C44 . . . . 176.2(7) ?
C39 C38 C43 C42 . . . . -0.9(9) ?
Au1 C38 C43 C42 . . . . 179.5(5) ?
C39 C38 C43 C44 . . . . -177.9(6) ?
Au1 C38 C43 C44 . . . . 2.6(7) ?
C42 C43 C44 C45 . . . . -0.2(10) ?
C38 C43 C44 C45 . . . . 176.6(6) ?
C42 C43 C44 C49 . . . . -176.8(6) ?
C38 C43 C44 C49 . . . . 0.0(8) ?
C49 C44 C45 C46 . . . . -0.6(9) ?
C43 C44 C45 C46 . . . . -177.0(6) ?
C44 C45 C46 C47 . . . . 1.0(10) ?
C45 C46 C47 C48 . . . . -1.0(12) ?
C46 C47 C48 C49 . . . . 0.4(11) ?
C47 C48 C49 C44 . . . . 0.0(9) ?
C47 C48 C49 Au1 . . . . 179.4(5) ?
C45 C44 C49 C48 . . . . 0.0(9) ?
C43 C44 C49 C48 . . . . 176.9(5) ?
C45 C44 C49 Au1 . . . . -179.4(4) ?
C43 C44 C49 Au1 . . . . -2.5(7) ?
C4A N5A N6A N7A . . . . 1.1(6) ?
C14A N5A N6A N7A . . . . 179.7(5) ?
N5A N6A N7A C3A . . . . -0.2(6) ?
N5A N6A N7A C26A . . . . -177.6(5) ?
N6A N7A C3A C4A . . . . -0.7(7) ?
C26A N7A C3A C4A . . . . 176.3(5) ?
N6A N7A C3A Au1A . . . . 172.8(4) ?
C26A N7A C3A Au1A . . . . -10.2(9) ?
N6A N5A C4A C3A . . . . -1.6(7) ?
C14A N5A C4A C3A . . . . -179.9(6) ?
N6A N5A C4A C8A . . . . 178.5(5) ?
C14A N5A C4A C8A . . . . 0.2(10) ?
N7A C3A C4A N5A . . . . 1.3(6) ?
Au1A C3A C4A N5A . . . . -171.7(4) ?
N7A C3A C4A C8A . . . . -178.8(6) ?
Au1A C3A C4A C8A . . . . 8.2(10) ?
C10A N9A C8A N13A . . . . -1.7(10) ?
C10A N9A C8A C4A . . . . 179.3(6) ?
C12A N13A C8A N9A . . . . 2.5(11) ?
C12A N13A C8A C4A . . . . -178.5(7) ?
N5A C4A C8A N9A . . . . -156.3(6) ?
C3A C4A C8A N9A . . . . 23.8(9) ?
N5A C4A C8A N13A . . . . 24.7(9) ?
C3A C4A C8A N13A . . . . -155.2(7) ?
C8A N9A C10A C11A . . . . -0.2(11) ?
N9A C10A C11A C12A . . . . 0.9(12) ?
C8A N13A C12A C11A . . . . -1.6(12) ?
C10A C11A C12A N13A . . . . 0.0(13) ?
N6A N5A C14A C15A . . . . -89.2(7) ?
C4A N5A C14A C15A . . . . 89.1(8) ?
N6A N5A C14A C19A . . . . 90.7(7) ?
C4A N5A C14A C19A . . . . -91.1(8) ?
C19A C14A C15A C16A . . . . 1.3(10) ?
N5A C14A C15A C16A . . . . -178.9(6) ?
C19A C14A C15A C20A . . . . -179.7(7) ?
N5A C14A C15A C20A . . . . 0.2(9) ?
C14A C15A C16A C17A . . . . -0.9(10) ?
C20A C15A C16A C17A . . . . -180.0(7) ?
C15A C16A C17A C18A . . . . 0.0(13) ?
C16A C17A C18A C19A . . . . 0.5(14) ?
C15A C14A C19A C18A . . . . -0.8(11) ?
N5A C14A C19A C18A . . . . 179.4(7) ?
C15A C14A C19A C23A . . . . 179.4(8) ?
N5A C14A C19A C23A . . . . -0.4(11) ?
C17A C18A C19A C14A . . . . -0.2(13) ?
C17A C18A C19A C23A . . . . 179.7(9) ?
C14A C15A C20A C21A . . . . -103.6(8) ?
C16A C15A C20A C21A . . . . 75.4(8) ?
C14A C15A C20A C22A . . . . 132.1(7) ?
C16A C15A C20A C22A . . . . -48.9(9) ?
C14A C19A C23A C24A . . . . -114.3(8) ?
C18A C19A C23A C24A . . . . 65.8(11) ?
C14A C19A C23A C25A . . . . 121.2(8) ?
C18A C19A C23A C25A . . . . -58.7(11) ?
N6A N7A C26A C31A . . . . 82.3(7) ?
C3A N7A C26A C31A . . . . -94.6(7) ?
N6A N7A C26A C27A . . . . -98.0(6) ?
C3A N7A C26A C27A . . . . 85.1(7) ?
C31A C26A C27A C28A . . . . 0.6(9) ?
N7A C26A C27A C28A . . . . -179.1(5) ?
C31A C26A C27A C32A . . . . -177.0(6) ?
N7A C26A C27A C32A . . . . 3.3(9) ?
C26A C27A C28A C29A . . . . 0.3(9) ?
C32A C27A C28A C29A . . . . 178.0(6) ?
C27A C28A C29A C30A . . . . -0.6(11) ?
C28A C29A C30A C31A . . . . 0.0(10) ?
C27A C26A C31A C30A . . . . -1.2(9) ?
N7A C26A C31A C30A . . . . 178.5(5) ?
C27A C26A C31A C35A . . . . 175.6(6) ?
N7A C26A C31A C35A . . . . -4.7(8) ?
C29A C30A C31A C26A . . . . 0.8(9) ?
C29A C30A C31A C35A . . . . -176.1(6) ?
C26A C27A C32A C33A . . . . 99.6(7) ?
C28A C27A C32A C33A . . . . -77.9(8) ?
C26A C27A C32A C34A . . . . -135.8(6) ?
C28A C27A C32A C34A . . . . 46.8(8) ?
C26A C31A C35A C37A . . . . 146.9(6) ?
C30A C31A C35A C37A . . . . -36.5(8) ?
C26A C31A C35A C36A . . . . -90.5(7) ?
C30A C31A C35A C36A . . . . 86.2(7) ?
C43A C38A C39A C40A . . . . -2.9(9) ?
Au1A C38A C39A C40A . . . . 176.2(5) ?
C38A C39A C40A C41A . . . . 0.6(10) ?
C39A C40A C41A C42A . . . . 1.2(11) ?
C40A C41A C42A C43A . . . . -0.6(10) ?
C41A C42A C43A C38A . . . . -1.7(10) ?
C41A C42A C43A C44A . . . . 177.4(6) ?
C39A C38A C43A C42A . . . . 3.4(9) ?
Au1A C38A C43A C42A . . . . -175.8(5) ?
C39A C38A C43A C44A . . . . -175.8(5) ?
Au1A C38A C43A C44A . . . . 5.0(7) ?
C42A C43A C44A C49A . . . . 179.3(6) ?
C38A C43A C44A C49A . . . . -1.6(8) ?
C42A C43A C44A C45A . . . . -2.2(10) ?
C38A C43A C44A C45A . . . . 176.9(6) ?
C49A C44A C45A C46A . . . . 1.2(9) ?
C43A C44A C45A C46A . . . . -177.2(6) ?
C44A C45A C46A C47A . . . . -0.7(10) ?
C45A C46A C47A C48A . . . . -0.4(10) ?
C46A C47A C48A C49A . . . . 0.8(10) ?
C47A C48A C49A C44A . . . . -0.3(9) ?
C47A C48A C49A Au1A . . . . -179.8(5) ?
C45A C44A C49A C48A . . . . -0.8(9) ?
C43A C44A C49A C48A . . . . 177.8(5) ?
C45A C44A C49A Au1A . . . . 178.8(4) ?
C43A C44A C49A Au1A . . . . -2.6(7) ?
C4S O3S C2S C1S . . . . -178.2(9) ?
C2S O3S C4S C5S . . . . -176.8(8) ?
C4R O3R C2R C1R . . . . 173.1(12) ?
C2R O3R C4R C5R . . . . 175.6(17) ?

####################################################################### 
# 
# 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_PFL4P109
_database_code_depnum_ccdc_archive 'CCDC 2163613'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H74 Au2 N10, 2(F6 Sb), C12 H8'
_chemical_formula_sum            'C72 H82 Au2 F12 N10 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1952.90

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.668(9)
_cell_length_b                   11.721(4)
_cell_length_c                   25.249(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7596.(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    274
_cell_measurement_theta_min      2.5647
_cell_measurement_theta_max      17.1130
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808

_exptl_absorpt_coefficient_mu    4.630
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            330522
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             8574
_reflns_number_gt                6113
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1510
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.239
_refine_ls_number_reflns         8574
_refine_ls_number_parameters     496
_refine_ls_number_restraints     138
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+204.1488P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.851
_refine_diff_density_min         -2.625
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.46082(2) 0.36955(3) 0.29073(2) 0.02158(11) Uani d . . . 1.0 . .
N N2 0.5070(3) 0.3219(7) 0.3560(3) 0.0191(17) Uani d . . . 1.0 . .
N N6 0.5860(4) 0.3055(8) 0.4040(4) 0.031(2) Uani d . . . 1.0 . .
N N10 0.6277(3) 0.4918(8) 0.2571(3) 0.0225(19) Uani d . . . 1.0 . .
N N11 0.6534(3) 0.5253(8) 0.3004(3) 0.0236(19) Uani d . . . 1.0 . .
N N12 0.6295(3) 0.4746(7) 0.3403(3) 0.0208(18) Uani d . . . 1.0 . .
C C3 0.4818(4) 0.2640(10) 0.3950(4) 0.028(2) Uani d . . . 1.0 . .
H H3 0.445546 0.249348 0.391588 0.034 Uiso calc U . R 1.0 . .
C C4 0.5082(5) 0.2258(10) 0.4397(4) 0.033(3) Uani d . . . 1.0 . .
H H4 0.490861 0.185981 0.467339 0.04 Uiso calc U . R 1.0 . .
C C5 0.5608(5) 0.2489(11) 0.4418(5) 0.035(3) Uani d . . . 1.0 . .
H H5 0.579987 0.223114 0.471656 0.042 Uiso calc U . R 1.0 . .
C C7 0.5573(5) 0.3395(10) 0.3615(4) 0.036(3) Uani d . . . 1.0 . .
C C8 0.5877(4) 0.4092(9) 0.3228(4) 0.020(2) Uani d . . . 1.0 . .
C C9 0.5866(4) 0.4205(9) 0.2689(4) 0.020(2) Uani d . . . 1.0 . .
C C13 0.6441(4) 0.5336(9) 0.2060(4) 0.024(2) Uani d . . . 1.0 . .
C C14 0.6214(4) 0.6351(10) 0.1878(4) 0.028(2) Uani d . . . 1.0 . .
C C15 0.6398(5) 0.6770(10) 0.1394(4) 0.029(2) Uani d . . . 1.0 . .
H H15 0.625964 0.745975 0.125592 0.035 Uiso calc U . R 1.0 . .
C C16 0.6785(5) 0.6188(11) 0.1112(4) 0.036(3) Uani d . . . 1.0 . .
H H16 0.689889 0.647794 0.078029 0.043 Uiso calc U . R 1.0 . .
C C17 0.6999(4) 0.5215(10) 0.1306(4) 0.031(3) Uani d . . . 1.0 . .
H H17 0.726939 0.485174 0.111158 0.038 Uiso calc U . R 1.0 . .
C C18 0.6830(4) 0.4724(10) 0.1790(4) 0.027(2) Uani d . . . 1.0 . .
C C19 0.5801(4) 0.6992(9) 0.2195(4) 0.027(2) Uani d . . . 1.0 . .
H H19 0.561346 0.642415 0.242157 0.033 Uiso calc U . R 1.0 . .
C C20 0.5395(5) 0.7585(13) 0.1846(5) 0.047(3) Uani d . . . 1.0 . .
H H20A 0.511507 0.788885 0.206784 0.07 Uiso calc U . R 1.0 . .
H H20B 0.525071 0.703347 0.159347 0.07 Uiso calc U . R 1.0 . .
H H20C 0.55614 0.821064 0.165128 0.07 Uiso calc U . R 1.0 . .
C C21 0.6066(5) 0.7855(10) 0.2564(5) 0.035(3) Uani d . . . 1.0 . .
H H21A 0.58018 0.823036 0.278406 0.053 Uiso calc U . R 1.0 . .
H H21B 0.624863 0.842906 0.235176 0.053 Uiso calc U . R 1.0 . .
H H21C 0.631577 0.745768 0.279191 0.053 Uiso calc U . R 1.0 . .
C C22 0.7052(4) 0.3598(12) 0.1971(5) 0.038(3) Uani d . . . 1.0 . .
H H22 0.687934 0.340835 0.231482 0.046 Uiso calc U . R 1.0 . .
C C23 0.6909(6) 0.2635(12) 0.1578(6) 0.056(4) Uani d . . . 1.0 . .
H H23A 0.701812 0.189822 0.172366 0.084 Uiso calc U . R 1.0 . .
H H23B 0.708626 0.27667 0.123953 0.084 Uiso calc U . R 1.0 . .
H H23C 0.653101 0.262977 0.152072 0.084 Uiso calc U . R 1.0 . .
C C24 0.7624(5) 0.3637(14) 0.2075(6) 0.054(4) Uani d . . . 1.0 . .
H H24A 0.774095 0.289458 0.220808 0.082 Uiso calc U . R 1.0 . .
H H24B 0.76991 0.422749 0.233866 0.082 Uiso calc U . R 1.0 . .
H H24C 0.780907 0.381466 0.174494 0.082 Uiso calc U . R 1.0 . .
C C25 0.6484(5) 0.5014(11) 0.3932(4) 0.032(3) Uani d . . . 1.0 . .
C C26 0.6226(5) 0.5845(10) 0.4224(4) 0.029(2) Uani d . . . 1.0 . .
C C27 0.6444(5) 0.6106(13) 0.4719(4) 0.043(3) Uani d . . . 1.0 . .
H H27 0.627942 0.665984 0.493601 0.052 Uiso calc U . R 1.0 . .
C C28 0.6896(6) 0.5577(12) 0.4900(5) 0.044(3) Uani d . . . 1.0 . .
H H28 0.703982 0.578484 0.523282 0.053 Uiso calc U . R 1.0 . .
C C29 0.7135(5) 0.4745(11) 0.4593(5) 0.037(3) Uani d . . . 1.0 . .
H H29 0.74403 0.438075 0.472125 0.044 Uiso calc U . R 1.0 . .
C C30 0.6936(5) 0.4435(11) 0.4101(5) 0.036(3) Uani d . . . 1.0 . .
C C31 0.5721(5) 0.6415(11) 0.4048(5) 0.036(3) Uani d . . . 1.0 . .
H H31 0.565241 0.618732 0.367318 0.043 Uiso calc U . R 1.0 . .
C C32 0.5265(5) 0.5993(12) 0.4389(5) 0.045(3) Uani d . . . 1.0 . .
H H32A 0.494857 0.641234 0.429308 0.067 Uiso calc U . R 1.0 . .
H H32B 0.534445 0.612024 0.476359 0.067 Uiso calc U . R 1.0 . .
H H32C 0.521111 0.517601 0.432631 0.067 Uiso calc U . R 1.0 . .
C C33 0.5771(5) 0.7738(11) 0.4068(5) 0.041(3) Uani d . . . 1.0 . .
H H33A 0.546198 0.808358 0.390489 0.061 Uiso calc U . R 1.0 . .
H H33B 0.608269 0.797485 0.387294 0.061 Uiso calc U . R 1.0 . .
H H33C 0.579811 0.798784 0.443685 0.061 Uiso calc U . R 1.0 . .
C C34 0.7211(5) 0.3519(12) 0.3777(5) 0.043(3) Uani d . . . 1.0 . .
H H34 0.698569 0.334453 0.346417 0.052 Uiso calc U . R 1.0 . .
C C35 0.7282(7) 0.2395(14) 0.4090(7) 0.066(5) Uani d . . . 1.0 . .
H H35A 0.741895 0.180279 0.385419 0.099 Uiso calc U . R 1.0 . .
H H35B 0.694533 0.215066 0.423343 0.099 Uiso calc U . R 1.0 . .
H H35C 0.752749 0.25196 0.438223 0.099 Uiso calc U . R 1.0 . .
C C36 0.7737(6) 0.3956(15) 0.3563(6) 0.061(4) Uani d . . . 1.0 . .
H H36A 0.791758 0.333543 0.337905 0.091 Uiso calc U . R 1.0 . .
H H36B 0.795163 0.422597 0.385824 0.091 Uiso calc U . R 1.0 . .
H H36C 0.767522 0.458587 0.331524 0.091 Uiso calc U . R 1.0 . .
Sb Sb1S 0.36909(4) -0.00101(8) 0.45792(3) 0.0438(2) Uani d . . . 1.0 . .
F F5S 0.3565(4) 0.0076(9) 0.5291(3) 0.076(3) Uani d U . . 1.0 . .
F F2S 0.3051(6) 0.0223(17) 0.4383(8) 0.075(6) Uani d U P . 0.599(15) A 1
F F3S 0.3955(11) -0.0156(18) 0.3898(8) 0.102(7) Uani d U P . 0.599(15) A 1
F F4S 0.4413(6) -0.0184(17) 0.4842(8) 0.087(6) Uani d U P . 0.599(15) A 1
F F6S 0.3861(6) 0.1592(13) 0.4544(7) 0.038(4) Uani d U P . 0.599(15) A 1
F F7S 0.3617(7) -0.1581(11) 0.4646(6) 0.061(5) Uani d U P . 0.599(15) A 1
F F2' 0.3033(10) 0.100(3) 0.4580(11) 0.070(8) Uani d U P . 0.401(15) A 2
F F3' 0.3552(12) 0.000(2) 0.3818(9) 0.065(7) Uani d U P . 0.401(15) A 2
F F4' 0.4152(9) -0.104(2) 0.4492(8) 0.064(7) Uani d U P . 0.401(15) A 2
F F6' 0.4038(10) 0.122(2) 0.4522(11) 0.043(6) Uani d U P . 0.401(15) A 2
F F7' 0.3117(12) -0.124(2) 0.4550(11) 0.088(9) Uani d U P . 0.401(15) A 2
C C37 0.6232(8) 0.0813(16) 0.2760(7) 0.072(2) Uani d U . . 1.0 . .
H H37 0.659758 0.092017 0.273286 0.087 Uiso calc U . R 1.0 . .
C C38 0.6010(7) 0.0689(16) 0.3240(8) 0.072(2) Uani d U . . 1.0 . .
H H38 0.623101 0.066012 0.354159 0.087 Uiso calc U . R 1.0 . .
C C39 0.5490(7) 0.0604(15) 0.3317(8) 0.071(2) Uani d U . . 1.0 . .
H H39 0.535038 0.050306 0.366264 0.085 Uiso calc U . R 1.0 . .
C C40 0.5163(7) 0.0668(15) 0.2876(7) 0.069(2) Uani d U . . 1.0 . .
C C41 0.5384(7) 0.0714(16) 0.2365(7) 0.068(2) Uani d U . . 1.0 . .
C C42 0.5911(7) 0.0783(16) 0.2276(8) 0.071(2) Uani d U . . 1.0 . .
H H42A 0.605699 0.080959 0.193029 0.085 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C9 3_655 2.027(10) ?
Au1 N2 . 2.105(8) ?
Au1 Au1 3_655 2.8768(10) ?
N2 C7 . 1.317(15) ?
N2 C3 . 1.358(13) ?
N6 C5 . 1.329(14) ?
N6 C7 . 1.362(14) ?
N10 N11 . 1.337(11) ?
N10 C9 . 1.378(13) ?
N10 C13 . 1.444(13) ?
N11 N12 . 1.321(11) ?
N12 C8 . 1.391(13) ?
N12 C25 . 1.455(13) ?
C3 C4 . 1.391(15) ?
C3 H3 . 0.95 ?
C4 C5 . 1.379(17) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C7 C8 . 1.494(14) ?
C8 C9 . 1.366(14) ?
C13 C14 . 1.403(15) ?
C13 C18 . 1.404(15) ?
C14 C15 . 1.398(15) ?
C14 C19 . 1.528(15) ?
C15 C16 . 1.399(16) ?
C15 H15 . 0.95 ?
C16 C17 . 1.358(18) ?
C16 H16 . 0.95 ?
C17 C18 . 1.420(15) ?
C17 H17 . 0.95 ?
C18 C22 . 1.508(17) ?
C19 C20 . 1.531(16) ?
C19 C21 . 1.534(15) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C24 . 1.494(16) ?
C22 C23 . 1.547(18) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.389(16) ?
C25 C30 . 1.410(17) ?
C26 C27 . 1.402(16) ?
C26 C31 . 1.524(17) ?
C27 C28 . 1.391(19) ?
C27 H27 . 0.95 ?
C28 C29 . 1.389(19) ?
C28 H28 . 0.95 ?
C29 C30 . 1.392(16) ?
C29 H29 . 0.95 ?
C30 C34 . 1.524(18) ?
C31 C32 . 1.534(16) ?
C31 C33 . 1.557(17) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C36 . 1.541(19) ?
C34 C35 . 1.55(2) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
Sb1S F6' . 1.70(2) ?
Sb1S F4' . 1.71(2) ?
Sb1S F2S . 1.737(15) ?
Sb1S F5S . 1.829(8) ?
Sb1S F3S . 1.857(18) ?
Sb1S F7S . 1.859(13) ?
Sb1S F6S . 1.931(16) ?
Sb1S F3' . 1.96(2) ?
Sb1S F4S . 1.980(15) ?
Sb1S F2' . 2.06(2) ?
Sb1S F7' . 2.07(3) ?
C37 C38 . 1.35(2) ?
C37 C42 . 1.47(2) ?
C37 H37 . 0.95 ?
C38 C39 . 1.35(2) ?
C38 H38 . 0.95 ?
C39 C40 . 1.40(2) ?
C39 H39 . 0.95 ?
C40 C41 . 1.41(2) ?
C40 C41 3_655 1.53(2) ?
C41 C42 . 1.37(2) ?
C42 H42A . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 Au1 N2 3_655 . 176.4(4) ?
C9 Au1 Au1 3_655 3_655 83.6(3) ?
N2 Au1 Au1 . 3_655 99.6(2) ?
C7 N2 C3 . . 117.9(9) ?
C7 N2 Au1 . . 126.4(7) ?
C3 N2 Au1 . . 115.6(7) ?
C5 N6 C7 . . 116.6(11) ?
N11 N10 C9 . . 112.3(8) ?
N11 N10 C13 . . 119.2(8) ?
C9 N10 C13 . . 128.5(8) ?
N12 N11 N10 . . 105.2(8) ?
N11 N12 C8 . . 111.3(8) ?
N11 N12 C25 . . 116.6(8) ?
C8 N12 C25 . . 131.9(8) ?
N2 C3 C4 . . 121.2(10) ?
N2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 116.4(11) ?
C5 C4 H4 . . 121.8 ?
C3 C4 H4 . . 121.8 ?
N6 C5 C4 . . 123.2(11) ?
N6 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
N2 C7 N6 . . 124.6(11) ?
N2 C7 C8 . . 121.9(10) ?
N6 C7 C8 . . 113.2(10) ?
C9 C8 N12 . . 106.2(9) ?
C9 C8 C7 . . 134.0(10) ?
N12 C8 C7 . . 119.7(9) ?
C8 C9 N10 . . 105.0(9) ?
C8 C9 Au1 . 3_655 136.3(8) ?
N10 C9 Au1 . 3_655 118.5(7) ?
C14 C13 C18 . . 124.8(10) ?
C14 C13 N10 . . 117.3(9) ?
C18 C13 N10 . . 117.9(10) ?
C15 C14 C13 . . 116.3(10) ?
C15 C14 C19 . . 121.4(10) ?
C13 C14 C19 . . 122.3(10) ?
C14 C15 C16 . . 120.9(11) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 120.9(10) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.8(11) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C13 C18 C17 . . 115.3(11) ?
C13 C18 C22 . . 124.7(10) ?
C17 C18 C22 . . 120.0(10) ?
C14 C19 C20 . . 113.1(9) ?
C14 C19 C21 . . 109.6(9) ?
C20 C19 C21 . . 110.6(10) ?
C14 C19 H19 . . 107.8 ?
C20 C19 H19 . . 107.8 ?
C21 C19 H19 . . 107.8 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C24 C22 C18 . . 113.4(12) ?
C24 C22 C23 . . 111.6(11) ?
C18 C22 C23 . . 110.8(10) ?
C24 C22 H22 . . 106.9 ?
C18 C22 H22 . . 106.9 ?
C23 C22 H22 . . 106.9 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C30 . . 124.7(11) ?
C26 C25 N12 . . 118.7(10) ?
C30 C25 N12 . . 116.5(11) ?
C25 C26 C27 . . 115.8(12) ?
C25 C26 C31 . . 123.9(10) ?
C27 C26 C31 . . 120.2(11) ?
C28 C27 C26 . . 121.9(13) ?
C28 C27 H27 . . 119.0 ?
C26 C27 H27 . . 119.0 ?
C29 C28 C27 . . 119.8(12) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C28 C29 C30 . . 121.3(12) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C29 C30 C25 . . 116.4(12) ?
C29 C30 C34 . . 119.5(11) ?
C25 C30 C34 . . 124.0(11) ?
C26 C31 C32 . . 110.1(10) ?
C26 C31 C33 . . 111.0(10) ?
C32 C31 C33 . . 111.5(11) ?
C26 C31 H31 . . 108.0 ?
C32 C31 H31 . . 108.0 ?
C33 C31 H31 . . 108.0 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C30 C34 C36 . . 111.1(12) ?
C30 C34 C35 . . 112.3(11) ?
C36 C34 C35 . . 111.1(12) ?
C30 C34 H34 . . 107.4 ?
C36 C34 H34 . . 107.4 ?
C35 C34 H34 . . 107.4 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
F6' Sb1S F4' . . 103.2(13) ?
F6' Sb1S F5S . . 97.4(10) ?
F4' Sb1S F5S . . 106.8(7) ?
F2S Sb1S F5S . . 96.0(8) ?
F2S Sb1S F3S . . 95.5(11) ?
F5S Sb1S F3S . . 168.5(10) ?
F2S Sb1S F7S . . 94.9(8) ?
F5S Sb1S F7S . . 87.0(6) ?
F3S Sb1S F7S . . 91.7(8) ?
F2S Sb1S F6S . . 92.7(8) ?
F5S Sb1S F6S . . 91.9(6) ?
F3S Sb1S F6S . . 87.9(9) ?
F7S Sb1S F6S . . 172.4(7) ?
F6' Sb1S F3' . . 90.5(12) ?
F4' Sb1S F3' . . 90.2(11) ?
F5S Sb1S F3' . . 159.0(9) ?
F2S Sb1S F4S . . 175.8(10) ?
F5S Sb1S F4S . . 80.9(7) ?
F3S Sb1S F4S . . 87.6(11) ?
F7S Sb1S F4S . . 87.9(7) ?
F6S Sb1S F4S . . 84.5(7) ?
F6' Sb1S F2' . . 86.6(11) ?
F4' Sb1S F2' . . 167.2(13) ?
F5S Sb1S F2' . . 79.7(8) ?
F3' Sb1S F2' . . 81.4(11) ?
F6' Sb1S F7' . . 164.5(13) ?
F4' Sb1S F7' . . 89.7(13) ?
F5S Sb1S F7' . . 87.0(8) ?
F3' Sb1S F7' . . 80.7(12) ?
F2' Sb1S F7' . . 79.5(12) ?
C38 C37 C42 . . 120.5(18) ?
C38 C37 H37 . . 119.7 ?
C42 C37 H37 . . 119.7 ?
C37 C38 C39 . . 124.(2) ?
C37 C38 H38 . . 118.2 ?
C39 C38 H38 . . 118.2 ?
C38 C39 C40 . . 118.3(18) ?
C38 C39 H39 . . 120.9 ?
C40 C39 H39 . . 120.9 ?
C39 C40 C41 . . 119.4(17) ?
C39 C40 C41 . 3_655 150.4(18) ?
C41 C40 C41 . 3_655 90.2(16) ?
C42 C41 C40 . . 123.1(18) ?
C42 C41 C40 . 3_655 147.2(19) ?
C40 C41 C40 . 3_655 89.7(16) ?
C41 C42 C37 . . 114.6(17) ?
C41 C42 H42A . . 122.7 ?
C37 C42 H42A . . 122.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N10 N11 N12 . . . . 0.8(11) ?
C13 N10 N11 N12 . . . . 179.6(9) ?
N10 N11 N12 C8 . . . . -0.8(11) ?
N10 N11 N12 C25 . . . . -177.0(9) ?
C7 N2 C3 C4 . . . . 0.9(16) ?
Au1 N2 C3 C4 . . . . 178.8(9) ?
N2 C3 C4 C5 . . . . -0.7(17) ?
C7 N6 C5 C4 . . . . -0.9(18) ?
C3 C4 C5 N6 . . . . 0.7(19) ?
C3 N2 C7 N6 . . . . -1.1(17) ?
Au1 N2 C7 N6 . . . . -178.8(8) ?
C3 N2 C7 C8 . . . . -175.6(10) ?
Au1 N2 C7 C8 . . . . 6.7(16) ?
C5 N6 C7 N2 . . . . 1.1(18) ?
C5 N6 C7 C8 . . . . 176.1(10) ?
N11 N12 C8 C9 . . . . 0.5(12) ?
C25 N12 C8 C9 . . . . 175.9(11) ?
N11 N12 C8 C7 . . . . 176.5(10) ?
C25 N12 C8 C7 . . . . -8.0(17) ?
N2 C7 C8 C9 . . . . -39.(2) ?
N6 C7 C8 C9 . . . . 146.3(12) ?
N2 C7 C8 N12 . . . . 146.6(10) ?
N6 C7 C8 N12 . . . . -28.5(15) ?
N12 C8 C9 N10 . . . . 0.0(11) ?
C7 C8 C9 N10 . . . . -175.2(12) ?
N12 C8 C9 Au1 . . . 3_655 -174.8(8) ?
C7 C8 C9 Au1 . . . 3_655 10.(2) ?
N11 N10 C9 C8 . . . . -0.5(12) ?
C13 N10 C9 C8 . . . . -179.1(10) ?
N11 N10 C9 Au1 . . . 3_655 175.4(7) ?
C13 N10 C9 Au1 . . . 3_655 -3.2(14) ?
N11 N10 C13 C14 . . . . -90.1(12) ?
C9 N10 C13 C14 . . . . 88.5(13) ?
N11 N10 C13 C18 . . . . 87.5(12) ?
C9 N10 C13 C18 . . . . -93.9(13) ?
C18 C13 C14 C15 . . . . -0.7(16) ?
N10 C13 C14 C15 . . . . 176.8(9) ?
C18 C13 C14 C19 . . . . -178.6(10) ?
N10 C13 C14 C19 . . . . -1.1(15) ?
C13 C14 C15 C16 . . . . 0.7(16) ?
C19 C14 C15 C16 . . . . 178.6(10) ?
C14 C15 C16 C17 . . . . -1.5(18) ?
C15 C16 C17 C18 . . . . 2.2(18) ?
C14 C13 C18 C17 . . . . 1.3(16) ?
N10 C13 C18 C17 . . . . -176.1(9) ?
C14 C13 C18 C22 . . . . -176.3(11) ?
N10 C13 C18 C22 . . . . 6.3(16) ?
C16 C17 C18 C13 . . . . -2.0(16) ?
C16 C17 C18 C22 . . . . 175.6(11) ?
C15 C14 C19 C20 . . . . 35.9(15) ?
C13 C14 C19 C20 . . . . -146.3(11) ?
C15 C14 C19 C21 . . . . -88.1(12) ?
C13 C14 C19 C21 . . . . 89.8(12) ?
C13 C18 C22 C24 . . . . -119.5(12) ?
C17 C18 C22 C24 . . . . 63.0(15) ?
C13 C18 C22 C23 . . . . 114.0(13) ?
C17 C18 C22 C23 . . . . -63.5(14) ?
N11 N12 C25 C26 . . . . 97.0(12) ?
C8 N12 C25 C26 . . . . -78.3(15) ?
N11 N12 C25 C30 . . . . -80.2(13) ?
C8 N12 C25 C30 . . . . 104.5(13) ?
C30 C25 C26 C27 . . . . 0.3(17) ?
N12 C25 C26 C27 . . . . -176.6(10) ?
C30 C25 C26 C31 . . . . -176.5(11) ?
N12 C25 C26 C31 . . . . 6.5(17) ?
C25 C26 C27 C28 . . . . 1.0(18) ?
C31 C26 C27 C28 . . . . 178.0(12) ?
C26 C27 C28 C29 . . . . -2.(2) ?
C27 C28 C29 C30 . . . . 0.8(19) ?
C28 C29 C30 C25 . . . . 0.4(18) ?
C28 C29 C30 C34 . . . . 179.9(12) ?
C26 C25 C30 C29 . . . . -1.0(18) ?
N12 C25 C30 C29 . . . . 176.0(10) ?
C26 C25 C30 C34 . . . . 179.5(12) ?
N12 C25 C30 C34 . . . . -3.5(17) ?
C25 C26 C31 C32 . . . . 108.1(13) ?
C27 C26 C31 C32 . . . . -68.6(15) ?
C25 C26 C31 C33 . . . . -127.9(12) ?
C27 C26 C31 C33 . . . . 55.4(15) ?
C29 C30 C34 C36 . . . . -70.4(15) ?
C25 C30 C34 C36 . . . . 109.1(14) ?
C29 C30 C34 C35 . . . . 54.7(17) ?
C25 C30 C34 C35 . . . . -125.8(13) ?
C42 C37 C38 C39 . . . . -4.(3) ?
C37 C38 C39 C40 . . . . -1.(3) ?
C38 C39 C40 C41 . . . . 6.(3) ?
C38 C39 C40 C41 . . . 3_655 -175.(3) ?
C39 C40 C41 C42 . . . . -5.(3) ?
C41 C40 C41 C42 3_655 . . . 175.4(12) ?
C39 C40 C41 C40 . . . 3_655 175.7(11) ?
C41 C40 C41 C40 3_655 . . 3_655 -4.(2) ?
C40 C41 C42 C37 . . . . 0.(3) ?
C40 C41 C42 C37 3_655 . . . 178.(3) ?
C38 C37 C42 C41 . . . . 5.(3) ?

####################################################################### 
# 
# 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_PFL4P108
_database_code_depnum_ccdc_archive 'CCDC 2163614'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H45 Au N5, F6 Sb'
_chemical_formula_sum            'C42 H45 Au F6 N5 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         1052.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   17.0009(7)
_cell_length_b                   11.7830(5)
_cell_length_c                   19.9923(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.260(2)
_cell_angle_gamma                90
_cell_volume                     3963.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9273
_cell_measurement_theta_min      2.9754
_cell_measurement_theta_max      30.0412
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064

_exptl_absorpt_coefficient_mu    4.445
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector                 CPAD
_diffrn_detector_type            'PHOTON II'

_diffrn_reflns_number            261601
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             11643
_reflns_number_gt                9697
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1221
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         11643
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+60.5583P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         9.167
_refine_diff_density_min         -4.458
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.47988(2) 0.35176(2) 0.51842(2) 0.01414(6) Uani d . . . 1 . .
N N4 0.4118(3) 0.2584(4) 0.7013(2) 0.0150(8) Uani d . . . 1 . .
N N5 0.3462(3) 0.2116(4) 0.6690(2) 0.0157(8) Uani d . . . 1 . .
N N6 0.3468(3) 0.2392(4) 0.6043(2) 0.0129(8) Uani d . . . 1 . .
N N8 0.5672(3) 0.3669(4) 0.6141(2) 0.0152(8) Uani d . . . 1 . .
N N12 0.5644(3) 0.3824(4) 0.7341(2) 0.0209(10) Uani d . . . 1 . .
C C2 0.4107(3) 0.3032(4) 0.5931(2) 0.0119(9) Uani d . . . 1 . .
C C3 0.4521(3) 0.3143(4) 0.6574(3) 0.0134(9) Uani d . . . 1 . .
C C7 0.5323(3) 0.3595(4) 0.6709(3) 0.0144(9) Uani d . . . 1 . .
C C9 0.6450(4) 0.3909(6) 0.6256(3) 0.0256(13) Uani d . . . 1 . .
H H9 0.673839 0.393789 0.588327 0.031 Uiso calc U . R 1 . .
C C10 0.6848(4) 0.4115(6) 0.6898(3) 0.0273(13) Uani d . . . 1 . .
H H10 0.740422 0.42571 0.696975 0.033 Uiso calc U . R 1 . .
C C11 0.6415(4) 0.4109(6) 0.7427(3) 0.0236(12) Uani d . . . 1 . .
H H11 0.666845 0.431265 0.786536 0.028 Uiso calc U . R 1 . .
C C13 0.4373(3) 0.2261(5) 0.7708(3) 0.0166(10) Uani d . . . 1 . .
C C14 0.4153(3) 0.2930(5) 0.8229(3) 0.0189(10) Uani d . . . 1 . .
C C15 0.4394(4) 0.2545(6) 0.8889(3) 0.0233(12) Uani d . . . 1 . .
H H15 0.424824 0.295772 0.926083 0.028 Uiso calc U . R 1 . .
C C16 0.4842(4) 0.1568(6) 0.9003(3) 0.0253(12) Uani d . . . 1 . .
H H16 0.500032 0.131866 0.945415 0.03 Uiso calc U . R 1 . .
C C17 0.5066(4) 0.0943(5) 0.8476(3) 0.0248(12) Uani d . . . 1 . .
H H17 0.537965 0.027961 0.857125 0.03 Uiso calc U . R 1 . .
C C18 0.4837(3) 0.1277(5) 0.7807(3) 0.0184(10) Uani d . . . 1 . .
C C19 0.5110(4) 0.0604(5) 0.7232(3) 0.0209(11) Uani d . . . 1 . .
H H19 0.487621 0.096688 0.679581 0.025 Uiso calc U . R 1 . .
C C20 0.6014(4) 0.0658(7) 0.7282(4) 0.0337(15) Uani d . . . 1 . .
H H20A 0.618595 0.020599 0.691767 0.051 Uiso calc U . R 1 . .
H H20B 0.625627 0.035492 0.771971 0.051 Uiso calc U . R 1 . .
H H20C 0.617996 0.144855 0.724009 0.051 Uiso calc U . R 1 . .
C C21 0.4819(5) -0.0622(6) 0.7226(4) 0.0308(14) Uani d . . . 1 . .
H H21A 0.423734 -0.063149 0.71806 0.046 Uiso calc U . R 1 . .
H H21B 0.504149 -0.099496 0.764883 0.046 Uiso calc U . R 1 . .
H H21C 0.49912 -0.102613 0.684354 0.046 Uiso calc U . R 1 . .
C C22 0.3696(4) 0.4034(6) 0.8103(3) 0.0246(12) Uani d . . . 1 . .
H H22 0.357301 0.415139 0.76035 0.03 Uiso calc U . R 1 . .
C C23 0.4223(5) 0.5024(6) 0.8406(4) 0.0323(14) Uani d . . . 1 . .
H H23A 0.474084 0.498264 0.824638 0.048 Uiso calc U . R 1 . .
H H23B 0.42973 0.497259 0.890028 0.048 Uiso calc U . R 1 . .
H H23C 0.396547 0.574595 0.826391 0.048 Uiso calc U . R 1 . .
C C24 0.2916(4) 0.4012(8) 0.8392(4) 0.0394(17) Uani d . . . 1 . .
H H24A 0.264524 0.474295 0.830857 0.059 Uiso calc U . R 1 . .
H H24B 0.302335 0.387227 0.888029 0.059 Uiso calc U . R 1 . .
H H24C 0.257654 0.340511 0.817488 0.059 Uiso calc U . R 1 . .
C C25 0.2785(3) 0.1967(5) 0.5586(3) 0.0144(9) Uani d . . . 1 . .
C C26 0.2894(3) 0.1021(5) 0.5186(3) 0.0171(10) Uani d . . . 1 . .
C C27 0.2214(4) 0.0613(5) 0.4782(3) 0.0233(11) Uani d . . . 1 . .
H H27 0.22543 -0.001901 0.449448 0.028 Uiso calc U . R 1 . .
C C28 0.1482(4) 0.1118(6) 0.4796(3) 0.0276(13) Uani d . . . 1 . .
H H28 0.102558 0.081559 0.452431 0.033 Uiso calc U . R 1 . .
C C29 0.1400(3) 0.2050(5) 0.5196(3) 0.0227(11) Uani d . . . 1 . .
H H29 0.089029 0.238087 0.519683 0.027 Uiso calc U . R 1 . .
C C30 0.2059(3) 0.2513(5) 0.5600(3) 0.0182(10) Uani d . . . 1 . .
C C31 0.1979(3) 0.3570(5) 0.6014(3) 0.0223(11) Uani d . . . 1 . .
H H31 0.252398 0.388811 0.615164 0.027 Uiso calc U . R 1 . .
C C32 0.1626(5) 0.3296(7) 0.6657(4) 0.0398(18) Uani d . . . 1 . .
H H32A 0.109029 0.298512 0.653472 0.06 Uiso calc U . R 1 . .
H H32B 0.15999 0.399036 0.692227 0.06 Uiso calc U . R 1 . .
H H32C 0.196263 0.273681 0.692486 0.06 Uiso calc U . R 1 . .
C C33 0.1477(4) 0.4481(6) 0.5599(4) 0.0368(17) Uani d . . . 1 . .
H H33A 0.170201 0.463468 0.518304 0.055 Uiso calc U . R 1 . .
H H33B 0.148034 0.517892 0.586523 0.055 Uiso calc U . R 1 . .
H H33C 0.093011 0.420828 0.548324 0.055 Uiso calc U . R 1 . .
C C34 0.3682(3) 0.0418(5) 0.5188(3) 0.0197(10) Uani d . . . 1 . .
H H34 0.410687 0.088962 0.545225 0.024 Uiso calc U . R 1 . .
C C35 0.3883(4) 0.0282(6) 0.4470(3) 0.0305(14) Uani d . . . 1 . .
H H35A 0.34869 -0.02075 0.420759 0.046 Uiso calc U . R 1 . .
H H35B 0.441119 -0.00608 0.448861 0.046 Uiso calc U . R 1 . .
H H35C 0.388085 0.10287 0.425278 0.046 Uiso calc U . R 1 . .
C C36 0.3677(4) -0.0739(6) 0.5526(4) 0.0320(14) Uani d . . . 1 . .
H H36A 0.324848 -0.120368 0.528535 0.048 Uiso calc U . R 1 . .
H H36B 0.358978 -0.064197 0.599687 0.048 Uiso calc U . R 1 . .
H H36C 0.418801 -0.111664 0.551404 0.048 Uiso calc U . R 1 . .
C C37 0.5520(3) 0.3700(4) 0.4443(2) 0.0124(9) Uani d . . . 1 . .
C C38 0.6316(4) 0.3891(6) 0.4506(3) 0.0246(12) Uani d . . . 1 . .
H H38 0.659756 0.406169 0.493988 0.03 Uiso calc U . R 1 . .
C C39 0.6734(4) 0.3843(6) 0.3953(3) 0.0261(13) Uani d . . . 1 . .
H H39 0.7294 0.394358 0.401743 0.031 Uiso calc U . R 1 . .
C C40 0.6332(4) 0.3651(5) 0.3314(3) 0.0230(12) Uani d . . . 1 . .
H H40 0.661421 0.363662 0.29368 0.028 Uiso calc U . R 1 . .
C C41 0.5513(4) 0.3478(5) 0.3220(3) 0.0213(11) Uani d . . . 1 . .
H H41 0.523388 0.334935 0.278007 0.026 Uiso calc U . R 1 . .
C C42 0.5106(3) 0.3494(5) 0.3779(3) 0.0174(10) Uani d . . . 1 . .
C C43 0.4254(3) 0.3335(5) 0.3744(3) 0.0175(10) Uani d . . . 1 . .
C C44 0.3961(3) 0.3445(5) 0.4360(3) 0.0153(9) Uani d . . . 1 . .
C C45 0.3153(3) 0.3500(5) 0.4385(3) 0.0206(11) Uani d . . . 1 . .
H H45 0.296383 0.365381 0.480065 0.025 Uiso calc U . R 1 . .
C C46 0.2619(3) 0.3328(6) 0.3797(3) 0.0244(12) Uani d . . . 1 . .
H H46 0.206284 0.335759 0.381124 0.029 Uiso calc U . R 1 . .
C C47 0.2899(4) 0.3113(6) 0.3191(3) 0.0301(14) Uani d . . . 1 . .
H H47 0.253629 0.29479 0.279581 0.036 Uiso calc U . R 1 . .
C C48 0.3716(4) 0.3141(6) 0.3161(3) 0.0260(12) Uani d . . . 1 . .
H H48 0.390437 0.302587 0.274174 0.031 Uiso calc U . R 1 . .
Sb Sb1P 0.12639(3) 0.74232(4) 0.40783(2) 0.02932(11) Uani d . . . 1 . .
F F2P 0.1986(6) 0.8302(7) 0.3716(4) 0.107(3) Uani d . . . 1 . .
F F3P 0.0886(4) 0.8646(5) 0.4541(4) 0.0717(19) Uani d . . . 1 . .
F F4P 0.0510(3) 0.6515(4) 0.4428(3) 0.0447(11) Uani d . . . 1 . .
F F5P 0.1565(4) 0.6197(7) 0.3620(6) 0.139(5) Uani d . . . 1 . .
F F6P 0.2001(4) 0.7167(10) 0.4813(4) 0.123(4) Uani d . . . 1 . .
F F7P 0.0466(4) 0.7718(7) 0.3341(3) 0.084(2) Uani 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C44 . 2.019(5) ?
Au1 C37 . 2.066(5) ?
Au1 C2 . 2.108(5) ?
Au1 N8 . 2.254(5) ?
N4 N5 . 1.325(6) ?
N4 C3 . 1.358(6) ?
N4 C13 . 1.446(7) ?
N5 N6 . 1.335(6) ?
N6 C2 . 1.367(6) ?
N6 C25 . 1.459(6) ?
N8 C9 . 1.339(7) ?
N8 C7 . 1.358(6) ?
N12 C7 . 1.329(7) ?
N12 C11 . 1.340(8) ?
C2 C3 . 1.382(7) ?
C3 C7 . 1.453(7) ?
C9 C10 . 1.384(9) ?
C9 H9 . 0.95 ?
C10 C11 . 1.373(8) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C13 C14 . 1.399(7) ?
C13 C18 . 1.401(8) ?
C14 C15 . 1.400(8) ?
C14 C22 . 1.517(9) ?
C15 C16 . 1.382(10) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(9) ?
C16 H16 . 0.95 ?
C17 C18 . 1.395(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.524(8) ?
C19 C21 . 1.527(9) ?
C19 C20 . 1.527(9) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C24 . 1.521(9) ?
C22 C23 . 1.541(9) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C30 . 1.395(7) ?
C25 C26 . 1.400(7) ?
C26 C27 . 1.397(8) ?
C26 C34 . 1.515(8) ?
C27 C28 . 1.384(9) ?
C27 H27 . 0.95 ?
C28 C29 . 1.377(9) ?
C28 H28 . 0.95 ?
C29 C30 . 1.395(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.512(8) ?
C31 C32 . 1.529(9) ?
C31 C33 . 1.538(9) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C36 . 1.523(9) ?
C34 C35 . 1.531(8) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.360(8) ?
C37 C42 . 1.431(7) ?
C38 C39 . 1.399(8) ?
C38 H38 . 0.95 ?
C39 C40 . 1.378(9) ?
C39 H39 . 0.95 ?
C40 C41 . 1.393(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.395(7) ?
C41 H41 . 0.95 ?
C42 C43 . 1.453(8) ?
C43 C48 . 1.393(8) ?
C43 C44 . 1.398(7) ?
C44 C45 . 1.384(8) ?
C45 C46 . 1.393(8) ?
C45 H45 . 0.95 ?
C46 C47 . 1.388(9) ?
C46 H46 . 0.95 ?
C47 C48 . 1.398(9) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?
Sb1P F6P . 1.814(6) ?
Sb1P F5P . 1.823(6) ?
Sb1P F2P . 1.833(6) ?
Sb1P F3P . 1.875(6) ?
Sb1P F4P . 1.880(5) ?
Sb1P F7P . 1.886(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C44 Au1 C37 . . 80.8(2) ?
C44 Au1 C2 . . 99.6(2) ?
C37 Au1 C2 . . 170.1(2) ?
C44 Au1 N8 . . 175.95(19) ?
C37 Au1 N8 . . 102.37(17) ?
C2 Au1 N8 . . 77.73(17) ?
N5 N4 C3 . . 110.8(4) ?
N5 N4 C13 . . 118.3(4) ?
C3 N4 C13 . . 129.7(4) ?
N4 N5 N6 . . 104.4(4) ?
N5 N6 C2 . . 114.2(4) ?
N5 N6 C25 . . 114.1(4) ?
C2 N6 C25 . . 131.7(4) ?
C9 N8 C7 . . 114.2(5) ?
C9 N8 Au1 . . 132.6(4) ?
C7 N8 Au1 . . 113.0(3) ?
C7 N12 C11 . . 115.7(5) ?
N6 C2 C3 . . 102.1(4) ?
N6 C2 Au1 . . 143.5(4) ?
C3 C2 Au1 . . 111.9(3) ?
N4 C3 C2 . . 108.6(4) ?
N4 C3 C7 . . 127.3(5) ?
C2 C3 C7 . . 123.1(5) ?
N12 C7 N8 . . 127.7(5) ?
N12 C7 C3 . . 119.8(5) ?
N8 C7 C3 . . 112.4(5) ?
N8 C9 C10 . . 122.5(5) ?
N8 C9 H9 . . 118.8 ?
C10 C9 H9 . . 118.8 ?
C11 C10 C9 . . 117.9(6) ?
C11 C10 H10 . . 121.0 ?
C9 C10 H10 . . 121.0 ?
N12 C11 C10 . . 121.7(6) ?
N12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C14 C13 C18 . . 124.5(5) ?
C14 C13 N4 . . 119.5(5) ?
C18 C13 N4 . . 116.0(5) ?
C13 C14 C15 . . 116.5(6) ?
C13 C14 C22 . . 123.0(5) ?
C15 C14 C22 . . 120.5(5) ?
C16 C15 C14 . . 120.3(5) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C17 C16 C15 . . 121.6(6) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 120.7(6) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C17 C18 C13 . . 116.3(5) ?
C17 C18 C19 . . 120.3(5) ?
C13 C18 C19 . . 123.4(5) ?
C18 C19 C21 . . 111.4(5) ?
C18 C19 C20 . . 110.0(5) ?
C21 C19 C20 . . 111.2(6) ?
C18 C19 H19 . . 108.0 ?
C21 C19 H19 . . 108.0 ?
C20 C19 H19 . . 108.0 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C14 C22 C24 . . 112.1(6) ?
C14 C22 C23 . . 109.2(5) ?
C24 C22 C23 . . 110.6(6) ?
C14 C22 H22 . . 108.3 ?
C24 C22 H22 . . 108.3 ?
C23 C22 H22 . . 108.3 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C30 C25 C26 . . 124.7(5) ?
C30 C25 N6 . . 117.1(5) ?
C26 C25 N6 . . 118.2(5) ?
C27 C26 C25 . . 115.9(5) ?
C27 C26 C34 . . 119.9(5) ?
C25 C26 C34 . . 124.1(5) ?
C28 C27 C26 . . 120.9(6) ?
C28 C27 H27 . . 119.5 ?
C26 C27 H27 . . 119.6 ?
C29 C28 C27 . . 121.4(6) ?
C29 C28 H28 . . 119.3 ?
C27 C28 H28 . . 119.3 ?
C28 C29 C30 . . 120.5(6) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C29 C30 C25 . . 116.6(5) ?
C29 C30 C31 . . 120.7(5) ?
C25 C30 C31 . . 122.7(5) ?
C30 C31 C32 . . 111.3(5) ?
C30 C31 C33 . . 111.4(5) ?
C32 C31 C33 . . 110.3(6) ?
C30 C31 H31 . . 107.9 ?
C32 C31 H31 . . 107.9 ?
C33 C31 H31 . . 107.9 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C26 C34 C36 . . 111.0(5) ?
C26 C34 C35 . . 111.3(5) ?
C36 C34 C35 . . 109.8(5) ?
C26 C34 H34 . . 108.2 ?
C36 C34 H34 . . 108.2 ?
C35 C34 H34 . . 108.2 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C42 . . 117.7(5) ?
C38 C37 Au1 . . 129.5(4) ?
C42 C37 Au1 . . 112.6(4) ?
C37 C38 C39 . . 122.1(6) ?
C37 C38 H38 . . 119.0 ?
C39 C38 H38 . . 119.0 ?
C40 C39 C38 . . 120.0(6) ?
C40 C39 H39 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C39 C40 C41 . . 120.1(5) ?
C39 C40 H40 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C40 C41 C42 . . 119.4(5) ?
C40 C41 H41 . . 120.3 ?
C42 C41 H41 . . 120.3 ?
C41 C42 C37 . . 120.7(5) ?
C41 C42 C43 . . 124.5(5) ?
C37 C42 C43 . . 114.8(5) ?
C48 C43 C44 . . 118.5(5) ?
C48 C43 C42 . . 126.3(5) ?
C44 C43 C42 . . 115.1(5) ?
C45 C44 C43 . . 121.2(5) ?
C45 C44 Au1 . . 123.7(4) ?
C43 C44 Au1 . . 115.1(4) ?
C44 C45 C46 . . 119.5(5) ?
C44 C45 H45 . . 120.2 ?
C46 C45 H45 . . 120.2 ?
C47 C46 C45 . . 119.9(6) ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C46 C47 C48 . . 120.0(6) ?
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C43 C48 C47 . . 120.4(6) ?
C43 C48 H48 . . 119.8 ?
C47 C48 H48 . . 119.8 ?
F6P Sb1P F5P . . 93.6(6) ?
F6P Sb1P F2P . . 89.5(4) ?
F5P Sb1P F2P . . 89.8(3) ?
F6P Sb1P F3P . . 88.5(5) ?
F5P Sb1P F3P . . 176.2(3) ?
F2P Sb1P F3P . . 93.3(3) ?
F6P Sb1P F4P . . 91.8(3) ?
F5P Sb1P F4P . . 89.5(3) ?
F2P Sb1P F4P . . 178.6(3) ?
F3P Sb1P F4P . . 87.3(2) ?
F6P Sb1P F7P . . 177.3(4) ?
F5P Sb1P F7P . . 88.6(5) ?
F2P Sb1P F7P . . 92.0(4) ?
F3P Sb1P F7P . . 89.1(4) ?
F4P Sb1P F7P . . 86.8(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N4 N5 N6 . . . . 0.3(6) ?
C13 N4 N5 N6 . . . . -168.2(4) ?
N4 N5 N6 C2 . . . . -0.3(6) ?
N4 N5 N6 C25 . . . . -179.5(4) ?
N5 N6 C2 C3 . . . . 0.2(6) ?
C25 N6 C2 C3 . . . . 179.3(5) ?
N5 N6 C2 Au1 . . . . 158.5(5) ?
C25 N6 C2 Au1 . . . . -22.4(10) ?
N5 N4 C3 C2 . . . . -0.2(6) ?
C13 N4 C3 C2 . . . . 166.5(5) ?
N5 N4 C3 C7 . . . . -168.7(5) ?
C13 N4 C3 C7 . . . . -1.9(9) ?
N6 C2 C3 N4 . . . . 0.0(6) ?
Au1 C2 C3 N4 . . . . -166.3(3) ?
N6 C2 C3 C7 . . . . 169.1(5) ?
Au1 C2 C3 C7 . . . . 2.8(7) ?
C11 N12 C7 N8 . . . . -3.4(9) ?
C11 N12 C7 C3 . . . . 172.4(5) ?
C9 N8 C7 N12 . . . . 6.1(9) ?
Au1 N8 C7 N12 . . . . -168.7(5) ?
C9 N8 C7 C3 . . . . -169.9(5) ?
Au1 N8 C7 C3 . . . . 15.3(5) ?
N4 C3 C7 N12 . . . . -22.3(8) ?
C2 C3 C7 N12 . . . . 170.8(5) ?
N4 C3 C7 N8 . . . . 154.1(5) ?
C2 C3 C7 N8 . . . . -12.8(7) ?
C7 N8 C9 C10 . . . . -2.9(9) ?
Au1 N8 C9 C10 . . . . 170.6(5) ?
N8 C9 C10 C11 . . . . -2.3(11) ?
C7 N12 C11 C10 . . . . -2.7(9) ?
C9 C10 C11 N12 . . . . 5.3(10) ?
N5 N4 C13 C14 . . . . -95.0(6) ?
C3 N4 C13 C14 . . . . 99.1(7) ?
N5 N4 C13 C18 . . . . 85.3(6) ?
C3 N4 C13 C18 . . . . -80.6(7) ?
C18 C13 C14 C15 . . . . -2.8(8) ?
N4 C13 C14 C15 . . . . 177.6(5) ?
C18 C13 C14 C22 . . . . 175.8(5) ?
N4 C13 C14 C22 . . . . -3.9(8) ?
C13 C14 C15 C16 . . . . 1.6(8) ?
C22 C14 C15 C16 . . . . -177.0(6) ?
C14 C15 C16 C17 . . . . 0.0(9) ?
C15 C16 C17 C18 . . . . -0.7(10) ?
C16 C17 C18 C13 . . . . -0.3(9) ?
C16 C17 C18 C19 . . . . 178.0(6) ?
C14 C13 C18 C17 . . . . 2.1(8) ?
N4 C13 C18 C17 . . . . -178.2(5) ?
C14 C13 C18 C19 . . . . -176.1(5) ?
N4 C13 C18 C19 . . . . 3.5(8) ?
C17 C18 C19 C21 . . . . 60.3(7) ?
C13 C18 C19 C21 . . . . -121.5(6) ?
C17 C18 C19 C20 . . . . -63.4(7) ?
C13 C18 C19 C20 . . . . 114.7(6) ?
C13 C14 C22 C24 . . . . 121.8(6) ?
C15 C14 C22 C24 . . . . -59.7(8) ?
C13 C14 C22 C23 . . . . -115.3(6) ?
C15 C14 C22 C23 . . . . 63.2(7) ?
N5 N6 C25 C30 . . . . 74.1(6) ?
C2 N6 C25 C30 . . . . -105.0(6) ?
N5 N6 C25 C26 . . . . -103.4(6) ?
C2 N6 C25 C26 . . . . 77.5(7) ?
C30 C25 C26 C27 . . . . -0.4(8) ?
N6 C25 C26 C27 . . . . 176.9(5) ?
C30 C25 C26 C34 . . . . -178.5(5) ?
N6 C25 C26 C34 . . . . -1.1(8) ?
C25 C26 C27 C28 . . . . -1.1(9) ?
C34 C26 C27 C28 . . . . 177.0(6) ?
C26 C27 C28 C29 . . . . 1.3(10) ?
C27 C28 C29 C30 . . . . 0.1(10) ?
C28 C29 C30 C25 . . . . -1.5(9) ?
C28 C29 C30 C31 . . . . 177.0(6) ?
C26 C25 C30 C29 . . . . 1.7(8) ?
N6 C25 C30 C29 . . . . -175.6(5) ?
C26 C25 C30 C31 . . . . -176.8(5) ?
N6 C25 C30 C31 . . . . 5.9(8) ?
C29 C30 C31 C32 . . . . 78.4(7) ?
C25 C30 C31 C32 . . . . -103.2(7) ?
C29 C30 C31 C33 . . . . -45.2(8) ?
C25 C30 C31 C33 . . . . 133.3(6) ?
C27 C26 C34 C36 . . . . -69.2(7) ?
C25 C26 C34 C36 . . . . 108.8(7) ?
C27 C26 C34 C35 . . . . 53.5(7) ?
C25 C26 C34 C35 . . . . -128.5(6) ?
C42 C37 C38 C39 . . . . -2.7(9) ?
Au1 C37 C38 C39 . . . . 171.3(5) ?
C37 C38 C39 C40 . . . . 3.1(10) ?
C38 C39 C40 C41 . . . . -1.5(10) ?
C39 C40 C41 C42 . . . . -0.4(9) ?
C40 C41 C42 C37 . . . . 0.7(9) ?
C40 C41 C42 C43 . . . . 179.4(6) ?
C38 C37 C42 C41 . . . . 0.8(8) ?
Au1 C37 C42 C41 . . . . -174.2(4) ?
C38 C37 C42 C43 . . . . -178.0(5) ?
Au1 C37 C42 C43 . . . . 7.0(6) ?
C41 C42 C43 C48 . . . . 0.2(10) ?
C37 C42 C43 C48 . . . . 179.0(6) ?
C41 C42 C43 C44 . . . . -176.7(6) ?
C37 C42 C43 C44 . . . . 2.1(7) ?
C48 C43 C44 C45 . . . . -7.8(9) ?
C42 C43 C44 C45 . . . . 169.3(5) ?
C48 C43 C44 Au1 . . . . 172.3(5) ?
C42 C43 C44 Au1 . . . . -10.6(7) ?
C43 C44 C45 C46 . . . . 6.6(9) ?
Au1 C44 C45 C46 . . . . -173.5(5) ?
C44 C45 C46 C47 . . . . -0.6(9) ?
C45 C46 C47 C48 . . . . -4.0(10) ?
C44 C43 C48 C47 . . . . 3.1(10) ?
C42 C43 C48 C47 . . . . -173.7(6) ?
C46 C47 C48 C43 . . . . 2.7(11) ?

####################################################################### 
# 
# 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_PFL3P117_2
_database_code_depnum_ccdc_archive 'CCDC 2163617'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_PFL3P117_2          
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From Au1             3.84 eA-3  
RESPONSE: A high redundanci data set was acquired. The data scaling step
was conducted with diferent set ups and the best result chosen.
;
_vrf_PLAT910_PFL3P117_2          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: several reflections were ommited because |Error/esd| > than 10 
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C62 H76 Au2 N8, 2(F6 Sb), C4 H10 O, C H2 Cl2 '
_chemical_formula_sum            'C67 H88 Au2 Cl2 F12 N8 O Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1957.78

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.5318(8)
_cell_length_b                   17.9336(8)
_cell_length_c                   25.9388(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.017(2)
_cell_angle_gamma                90
_cell_volume                     7353.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9283
_cell_measurement_theta_min      2.8164
_cell_measurement_theta_max      27.4784
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3824

_exptl_absorpt_coefficient_mu    4.854
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            387971
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             16936
_reflns_number_gt                13720
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1178
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_refine_ls_number_reflns         16936
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+123.2411P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.857
_refine_diff_density_min         -2.415
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.19707(2) 0.30271(2) 0.22457(2) 0.01819(7) Uani d . . . 1 . .
Au Au2 0.21609(2) 0.21589(2) 0.13816(2) 0.01789(7) Uani d . . . 1 . .
N N5 0.2972(4) 0.4679(3) 0.1480(2) 0.0170(13) Uani d . . . 1 . .
N N6 0.3320(4) 0.4867(4) 0.1988(3) 0.0207(14) Uani d . . . 1 . .
N N7 0.3053(4) 0.4348(3) 0.2262(3) 0.0206(14) Uani d . . . 1 . .
N N9 0.1925(4) 0.3005(3) 0.0815(2) 0.0191(13) Uani d . . . 1 . .
N N40 0.2638(4) 0.0594(4) 0.2630(2) 0.0186(13) Uani d . . . 1 . .
N N41 0.3163(4) 0.0368(4) 0.2363(3) 0.0217(14) Uani d . . . 1 . .
N N42 0.2998(4) 0.0815(3) 0.1938(3) 0.0187(13) Uani d . . . 1 . .
N N44 0.1302(4) 0.2231(3) 0.2537(2) 0.0195(13) Uani d . . . 1 . .
C C3 0.2529(5) 0.3831(4) 0.1946(3) 0.0185(15) Uani d . . . 1 . .
C C4 0.2477(5) 0.4038(4) 0.1427(3) 0.0205(11) Uani d . . . 1 . .
C C8 0.2028(5) 0.3752(4) 0.0892(3) 0.0207(16) Uani d . . . 1 . .
C C10 0.1518(6) 0.2753(4) 0.0316(3) 0.0252(18) Uani d . . . 1 . .
H H10 0.145775 0.222998 0.026065 0.03 Uiso calc U . R 1 . .
C C11 0.1186(6) 0.3216(5) -0.0116(3) 0.0273(18) Uani d . . . 1 . .
H H11 0.091004 0.301573 -0.046217 0.033 Uiso calc U . R 1 . .
C C12 0.1261(6) 0.3977(5) -0.0041(3) 0.0272(18) Uani d . . . 1 . .
H H12 0.103024 0.431114 -0.033046 0.033 Uiso calc U . R 1 . .
C C13 0.1685(5) 0.4242(4) 0.0472(3) 0.0239(17) Uani d . . . 1 . .
H H13 0.173912 0.476444 0.053471 0.029 Uiso calc U . R 1 . .
C C14 0.3219(5) 0.5139(5) 0.1086(3) 0.0237(17) Uani d . . . 1 . .
C C15 0.2790(6) 0.5821(5) 0.0945(3) 0.0261(18) Uani d . . . 1 . .
C C16 0.3082(6) 0.6281(5) 0.0604(3) 0.031(2) Uani d . . . 1 . .
H H16 0.281685 0.674855 0.049715 0.037 Uiso calc U . R 1 . .
C C17 0.3747(7) 0.6068(5) 0.0421(4) 0.037(2) Uani d . . . 1 . .
H H17 0.394075 0.639339 0.019311 0.044 Uiso calc U . R 1 . .
C C18 0.4138(6) 0.5386(5) 0.0565(3) 0.031(2) Uani d . . . 1 . .
H H18 0.459013 0.52454 0.042859 0.038 Uiso calc U . R 1 . .
C C19 0.3880(6) 0.4902(5) 0.0905(3) 0.0266(18) Uani d . . . 1 . .
C C20 0.2071(6) 0.6076(5) 0.1151(4) 0.034(2) Uani d . . . 1 . .
H H20 0.187967 0.563566 0.132054 0.041 Uiso calc U . R 1 . .
C C21 0.1310(6) 0.6351(6) 0.0698(4) 0.038(2) Uani d . . . 1 . .
H H21A 0.116729 0.598267 0.040642 0.058 Uiso calc U . R 1 . .
H H21B 0.145036 0.682718 0.055906 0.058 Uiso calc U . R 1 . .
H H21C 0.082553 0.642057 0.083826 0.058 Uiso calc U . R 1 . .
C C22 0.2362(8) 0.6670(6) 0.1585(4) 0.048(3) Uani d . . . 1 . .
H H22A 0.254919 0.711283 0.143079 0.071 Uiso calc U . R 1 . .
H H22B 0.283153 0.647494 0.18791 0.071 Uiso calc U . R 1 . .
H H22C 0.189117 0.680396 0.172546 0.071 Uiso calc U . R 1 . .
C C23 0.4345(6) 0.4168(5) 0.1080(4) 0.0298(19) Uani d . . . 1 . .
H H23 0.40239 0.387456 0.128376 0.036 Uiso calc U . R 1 . .
C C24 0.5227(7) 0.4315(8) 0.1453(7) 0.074(5) Uani d . . . 1 . .
H H24A 0.550235 0.46998 0.129569 0.112 Uiso calc U . R 1 . .
H H24B 0.555965 0.385453 0.150104 0.112 Uiso calc U . R 1 . .
H H24C 0.518731 0.448549 0.180423 0.112 Uiso calc U . R 1 . .
C C25 0.4375(13) 0.3720(7) 0.0593(6) 0.089(6) Uani d . . . 1 . .
H H25A 0.463969 0.401805 0.036998 0.133 Uiso calc U . R 1 . .
H H25B 0.379821 0.3586 0.038165 0.133 Uiso calc U . R 1 . .
H H25C 0.47056 0.326505 0.071091 0.133 Uiso calc U . R 1 . .
C C26 0.3309(5) 0.4405(4) 0.2847(3) 0.0199(16) Uani d . . . 1 . .
C C27 0.2833(5) 0.4865(4) 0.3085(3) 0.0236(17) Uani d . . . 1 . .
C C28 0.3113(5) 0.4919(5) 0.3644(3) 0.0265(18) Uani d . . . 1 . .
H H28 0.280675 0.521939 0.382416 0.032 Uiso calc U . R 1 . .
C C29 0.3825(5) 0.4548(5) 0.3943(3) 0.0259(18) Uani d . . . 1 . .
H H29 0.400556 0.460036 0.432406 0.031 Uiso calc U . R 1 . .
C C30 0.4282(6) 0.4099(5) 0.3695(3) 0.0265(18) Uani d . . . 1 . .
H H30 0.476492 0.383804 0.390838 0.032 Uiso calc U . R 1 . .
C C31 0.4042(5) 0.4025(4) 0.3138(3) 0.0209(16) Uani d . . . 1 . .
C C32 0.2030(5) 0.5265(5) 0.2765(3) 0.0269(18) Uani d . . . 1 . .
H H32 0.19776 0.521666 0.237298 0.032 Uiso calc U . R 1 . .
C C33 0.1256(6) 0.4902(5) 0.2870(4) 0.031(2) Uani d . . . 1 . .
H H33A 0.125354 0.436696 0.27911 0.047 Uiso calc U . R 1 . .
H H33B 0.074054 0.513162 0.263703 0.047 Uiso calc U . R 1 . .
H H33C 0.127864 0.497304 0.324836 0.047 Uiso calc U . R 1 . .
C C34 0.2065(6) 0.6096(5) 0.2908(4) 0.039(2) Uani d . . . 1 . .
H H34A 0.156493 0.634731 0.267445 0.058 Uiso calc U . R 1 . .
H H34B 0.25766 0.631714 0.285375 0.058 Uiso calc U . R 1 . .
H H34C 0.207696 0.615462 0.328525 0.058 Uiso calc U . R 1 . .
C C35 0.4574(5) 0.3567(4) 0.2870(3) 0.0238(17) Uani d . . . 1 . .
H H35 0.427528 0.354263 0.247533 0.029 Uiso calc U . R 1 . .
C C36 0.5423(7) 0.3921(7) 0.2946(5) 0.053(3) Uani d . . . 1 . .
H H36A 0.534804 0.442023 0.278474 0.08 Uiso calc U . R 1 . .
H H36B 0.575644 0.361428 0.27703 0.08 Uiso calc U . R 1 . .
H H36C 0.572029 0.396043 0.333179 0.08 Uiso calc U . R 1 . .
C C37 0.4681(9) 0.2780(5) 0.3092(4) 0.052(3) Uani d . . . 1 . .
H H37A 0.500214 0.24845 0.290111 0.079 Uiso calc U . R 1 . .
H H37B 0.412387 0.255365 0.304039 0.079 Uiso calc U . R 1 . .
H H37C 0.498783 0.279281 0.347735 0.079 Uiso calc U . R 1 . .
C C38 0.2386(5) 0.1334(4) 0.1918(3) 0.0186(15) Uani d . . . 1 . .
C C39 0.2137(5) 0.1188(4) 0.2371(3) 0.0205(11) Uani d . . . 1 . .
C C43 0.1457(5) 0.1488(4) 0.2573(3) 0.0196(15) Uani d . . . 1 . .
C C45 0.0657(6) 0.2504(5) 0.2691(4) 0.0300(19) Uani d . . . 1 . .
H H45 0.05465 0.302423 0.265559 0.036 Uiso calc U . R 1 . .
C C46 0.0144(6) 0.2066(5) 0.2900(4) 0.0282(18) Uani d . . . 1 . .
H H46 -0.030734 0.227976 0.300713 0.034 Uiso calc U . R 1 . .
C C47 0.0299(6) 0.1315(5) 0.2949(3) 0.0265(18) Uani d . . . 1 . .
H H47 -0.003766 0.099932 0.309728 0.032 Uiso calc U . R 1 . .
C C48 0.0955(5) 0.1020(4) 0.2779(3) 0.0217(16) Uani d . . . 1 . .
H H48 0.106221 0.04991 0.280412 0.026 Uiso calc U . R 1 . .
C C49 0.2685(5) 0.0210(4) 0.3139(3) 0.0231(17) Uani d . . . 1 . .
C C50 0.2510(6) -0.0559(5) 0.3113(3) 0.0269(18) Uani d . . . 1 . .
C C51 0.2565(6) -0.0897(5) 0.3602(4) 0.032(2) Uani d . . . 1 . .
H H51 0.245826 -0.141669 0.360932 0.038 Uiso calc U . R 1 . .
C C52 0.2772(6) -0.0498(6) 0.4080(4) 0.034(2) Uani d . . . 1 . .
H H52 0.279043 -0.074437 0.440761 0.041 Uiso calc U . R 1 . .
C C53 0.2950(6) 0.0246(5) 0.4085(3) 0.031(2) Uani d . . . 1 . .
H H53 0.310166 0.050788 0.441777 0.037 Uiso calc U . R 1 . .
C C54 0.2914(5) 0.0628(5) 0.3611(3) 0.0247(17) Uani d . . . 1 . .
C C55 0.2274(6) -0.1008(5) 0.2588(4) 0.0301(19) Uani d . . . 1 . .
H H55 0.26402 -0.083063 0.236693 0.036 Uiso calc U . R 1 . .
C C56 0.1366(6) -0.0862(6) 0.2269(4) 0.039(2) Uani d . . . 1 . .
H H56A 0.12224 -0.115962 0.193749 0.059 Uiso calc U . R 1 . .
H H56B 0.129377 -0.03315 0.21765 0.059 Uiso calc U . R 1 . .
H H56C 0.099311 -0.100029 0.248548 0.059 Uiso calc U . R 1 . .
C C57 0.2437(10) -0.1836(5) 0.2688(5) 0.063(4) Uani d . . . 1 . .
H H57A 0.245559 -0.207951 0.235365 0.094 Uiso calc U . R 1 . .
H H57B 0.198124 -0.205564 0.280997 0.094 Uiso calc U . R 1 . .
H H57C 0.297849 -0.190829 0.296604 0.094 Uiso calc U . R 1 . .
C C58 0.3136(6) 0.1455(5) 0.3648(3) 0.0296(19) Uani d . . . 1 . .
H H58 0.307121 0.164282 0.327514 0.036 Uiso calc U . R 1 . .
C C59 0.4052(6) 0.1574(6) 0.3983(4) 0.036(2) Uani d . . . 1 . .
H H59A 0.416851 0.210955 0.402819 0.055 Uiso calc U . R 1 . .
H H59B 0.443056 0.134708 0.379914 0.055 Uiso calc U . R 1 . .
H H59C 0.414531 0.13417 0.433789 0.055 Uiso calc U . R 1 . .
C C60 0.2533(8) 0.1893(6) 0.3881(4) 0.048(3) Uani d . . . 1 . .
H H60A 0.194961 0.173518 0.370451 0.072 Uiso calc U . R 1 . .
H H60B 0.258924 0.242685 0.381963 0.072 Uiso calc U . R 1 . .
H H60C 0.267167 0.179746 0.426948 0.072 Uiso calc U . R 1 . .
C C61 0.3389(5) 0.0642(4) 0.1517(3) 0.0212(16) Uani d . . . 1 . .
C C62 0.2965(6) 0.0139(4) 0.1111(3) 0.0247(17) Uani d . . . 1 . .
C C63 0.3357(6) -0.0034(5) 0.0727(3) 0.0282(19) Uani d . . . 1 . .
H H63 0.308953 -0.036847 0.044433 0.034 Uiso calc U . R 1 . .
C C64 0.4134(6) 0.0268(5) 0.0742(3) 0.0272(18) Uani d . . . 1 . .
H H64 0.439732 0.013168 0.04761 0.033 Uiso calc U . R 1 . .
C C65 0.4529(6) 0.0768(4) 0.1144(3) 0.0254(18) Uani d . . . 1 . .
H H65 0.506086 0.097293 0.114815 0.031 Uiso calc U . R 1 . .
C C66 0.4160(5) 0.0977(4) 0.1541(3) 0.0221(16) Uani d . . . 1 . .
C C67 0.2106(6) -0.0190(5) 0.1083(4) 0.030(2) Uani d . . . 1 . .
H H67 0.195279 -0.003583 0.141292 0.036 Uiso calc U . R 1 . .
C C68 0.2123(7) -0.1046(5) 0.1061(4) 0.035(2) Uani d . . . 1 . .
H H68A 0.229508 -0.120482 0.074738 0.053 Uiso calc U . R 1 . .
H H68B 0.155716 -0.124142 0.103136 0.053 Uiso calc U . R 1 . .
H H68C 0.252615 -0.123807 0.139072 0.053 Uiso calc U . R 1 . .
C C69 0.1437(7) 0.0129(6) 0.0580(4) 0.044(2) Uani d . . . 1 . .
H H69A 0.156464 -0.003803 0.025309 0.066 Uiso calc U . R 1 . .
H H69B 0.144942 0.067531 0.059558 0.066 Uiso calc U . R 1 . .
H H69C 0.087368 -0.004785 0.057508 0.066 Uiso calc U . R 1 . .
C C70 0.4599(6) 0.1536(5) 0.1969(3) 0.0268(18) Uani d . . . 1 . .
H H70 0.423564 0.162622 0.221024 0.032 Uiso calc U . R 1 . .
C C71 0.5449(7) 0.1234(7) 0.2307(5) 0.062(4) Uani d . . . 1 . .
H H71A 0.579644 0.110798 0.207149 0.093 Uiso calc U . R 1 . .
H H71B 0.535867 0.078674 0.249988 0.093 Uiso calc U . R 1 . .
H H71C 0.573878 0.161381 0.256779 0.093 Uiso calc U . R 1 . .
C C72 0.4715(8) 0.2269(5) 0.1707(4) 0.046(3) Uani d . . . 1 . .
H H72A 0.510116 0.219698 0.148837 0.068 Uiso calc U . R 1 . .
H H72B 0.495159 0.264104 0.19878 0.068 Uiso calc U . R 1 . .
H H72C 0.416574 0.24434 0.147707 0.068 Uiso calc U . R 1 . .
O O3S 0.1868(5) 0.3489(4) 0.4594(3) 0.0445(18) Uani d . . . 1 . .
C C1S 0.0460(9) 0.3820(9) 0.4091(6) 0.078(4) Uani d . . . 1 . .
H H1SA 0.013458 0.413782 0.379578 0.117 Uiso calc U . R 1 . .
H H1SB 0.032647 0.395283 0.442369 0.117 Uiso calc U . R 1 . .
H H1SC 0.031313 0.329639 0.400335 0.117 Uiso calc U . R 1 . .
C C2S 0.1377(9) 0.3931(7) 0.4168(5) 0.062(4) Uani d . . . 1 . .
H H2SA 0.151 0.379892 0.383162 0.074 Uiso calc U . R 1 . .
H H2SB 0.152098 0.446249 0.424697 0.074 Uiso calc U . R 1 . .
C C4S 0.2746(8) 0.3589(7) 0.4696(4) 0.052(3) Uani d . . . 1 . .
H H4SA 0.289363 0.411416 0.479976 0.063 Uiso calc U . R 1 . .
H H4SB 0.290301 0.348561 0.436301 0.063 Uiso calc U . R 1 . .
C C5S 0.3249(8) 0.3077(7) 0.5145(4) 0.052(3) Uani d . . . 1 . .
H H5SA 0.30811 0.25579 0.505275 0.079 Uiso calc U . R 1 . .
H H5SB 0.313386 0.32085 0.548363 0.079 Uiso calc U . R 1 . .
H H5SC 0.385438 0.313368 0.518774 0.079 Uiso calc U . R 1 . .
Cl Cl1R 0.0451(3) 0.6703(2) 0.47490(13) 0.0741(10) Uani d . . . 1 . .
Cl Cl3R 0.0192(3) 0.6283(3) 0.36372(15) 0.0815(11) Uani d . . . 1 . .
C C2R 0.0790(7) 0.6827(6) 0.4166(5) 0.045(3) Uani d . . . 1 . .
H H2RA 0.07342 0.735853 0.405853 0.054 Uiso calc U . R 1 . .
H H2RB 0.139416 0.668713 0.424844 0.054 Uiso calc U . R 1 . .
Sb Sb1N -0.02062(4) 0.41954(3) 0.11946(2) 0.02496(12) Uani d . . . 1 . .
F F2N 0.0773(3) 0.4759(3) 0.1504(2) 0.0387(13) Uani d . . . 1 . .
F F3N -0.0183(4) 0.4530(3) 0.0515(2) 0.0444(15) Uani d . . . 1 . .
F F4N -0.1171(4) 0.3636(3) 0.0879(3) 0.0475(16) Uani d . . . 1 . .
F F5N -0.0209(4) 0.3886(4) 0.1882(2) 0.0489(16) Uani d . . . 1 . .
F F6N -0.0853(3) 0.5033(3) 0.1252(2) 0.0377(13) Uani d . . . 1 . .
F F7N 0.0450(3) 0.3368(3) 0.1146(2) 0.0359(12) Uani d . . . 1 . .
Sb Sb1M 0.62972(4) 0.31927(3) 0.52908(2) 0.02479(12) Uani d . . . 1 . .
F F2M 0.7208(4) 0.3873(3) 0.5438(2) 0.0385(13) Uani d . . . 1 . .
F F3M 0.6289(4) 0.3239(3) 0.6010(2) 0.0376(13) Uani d . . . 1 . .
F F4M 0.5392(4) 0.2519(3) 0.5137(2) 0.0424(14) Uani d . . . 1 . .
F F5M 0.6303(4) 0.3151(3) 0.4569(2) 0.0391(13) Uani d . . . 1 . .
F F6M 0.7069(4) 0.2403(3) 0.5461(2) 0.0415(14) Uani d . . . 1 . .
F F7M 0.5535(4) 0.3991(3) 0.5125(2) 0.0404(13) Uani 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C3 . 1.988(8) ?
Au1 N44 . 2.078(6) ?
Au1 Au2 . 2.8212(4) ?
Au2 C38 . 1.990(8) ?
Au2 N9 . 2.069(6) ?
N5 N6 . 1.317(9) ?
N5 C4 . 1.395(10) ?
N5 C14 . 1.461(10) ?
N6 N7 . 1.323(9) ?
N7 C3 . 1.365(9) ?
N7 C26 . 1.455(10) ?
N9 C10 . 1.351(10) ?
N9 C8 . 1.357(9) ?
N40 N41 . 1.321(9) ?
N40 C39 . 1.394(9) ?
N40 C49 . 1.470(9) ?
N41 N42 . 1.325(9) ?
N42 C38 . 1.364(10) ?
N42 C61 . 1.456(10) ?
N44 C45 . 1.338(11) ?
N44 C43 . 1.356(10) ?
C3 C4 . 1.375(10) ?
C4 C8 . 1.462(11) ?
C8 C13 . 1.385(11) ?
C10 C11 . 1.374(11) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(12) ?
C11 H11 . 0.95 ?
C12 C13 . 1.394(11) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.377(12) ?
C14 C15 . 1.407(12) ?
C15 C16 . 1.395(11) ?
C15 C20 . 1.509(13) ?
C16 C17 . 1.373(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.383(13) ?
C17 H17 . 0.95 ?
C18 C19 . 1.390(11) ?
C18 H18 . 0.95 ?
C19 C23 . 1.525(12) ?
C20 C22 . 1.522(13) ?
C20 C21 . 1.529(13) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.511(15) ?
C23 C24 . 1.519(15) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.402(11) ?
C26 C31 . 1.402(11) ?
C27 C28 . 1.391(11) ?
C27 C32 . 1.523(12) ?
C28 C29 . 1.377(12) ?
C28 H28 . 0.95 ?
C29 C30 . 1.384(12) ?
C29 H29 . 0.95 ?
C30 C31 . 1.388(11) ?
C30 H30 . 0.95 ?
C31 C35 . 1.513(11) ?
C32 C33 . 1.529(12) ?
C32 C34 . 1.532(12) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.500(13) ?
C35 C37 . 1.515(12) ?
C35 H35 . 1.0 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.379(10) ?
C39 C43 . 1.476(11) ?
C43 C48 . 1.390(11) ?
C45 C46 . 1.377(12) ?
C45 H45 . 0.95 ?
C46 C47 . 1.371(12) ?
C46 H46 . 0.95 ?
C47 C48 . 1.389(11) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?
C49 C54 . 1.392(12) ?
C49 C50 . 1.408(11) ?
C50 C51 . 1.383(11) ?
C50 C55 . 1.532(12) ?
C51 C52 . 1.386(13) ?
C51 H51 . 0.95 ?
C52 C53 . 1.366(13) ?
C52 H52 . 0.95 ?
C53 C54 . 1.393(11) ?
C53 H53 . 0.95 ?
C54 C58 . 1.524(12) ?
C55 C56 . 1.509(13) ?
C55 C57 . 1.518(13) ?
C55 H55 . 1.0 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.524(12) ?
C58 C60 . 1.527(13) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C66 . 1.393(12) ?
C61 C62 . 1.407(11) ?
C62 C63 . 1.375(12) ?
C62 C67 . 1.519(12) ?
C63 C64 . 1.383(13) ?
C63 H63 . 0.95 ?
C64 C65 . 1.385(12) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(11) ?
C65 H65 . 0.95 ?
C66 C70 . 1.514(11) ?
C67 C68 . 1.537(11) ?
C67 C69 . 1.552(13) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C72 . 1.516(12) ?
C70 C71 . 1.522(13) ?
C70 H70 . 1.0 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
O3S C2S . 1.408(14) ?
O3S C4S . 1.408(13) ?
C1S C2S . 1.483(19) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C4S C5S . 1.525(17) ?
C4S H4SA . 0.99 ?
C4S H4SB . 0.99 ?
C5S H5SA . 0.98 ?
C5S H5SB . 0.98 ?
C5S H5SC . 0.98 ?
Cl1R C2R . 1.774(11) ?
Cl3R C2R . 1.736(11) ?
C2R H2RA . 0.99 ?
C2R H2RB . 0.99 ?
Sb1N F4N . 1.859(6) ?
Sb1N F7N . 1.864(5) ?
Sb1N F5N . 1.868(5) ?
Sb1N F3N . 1.873(5) ?
Sb1N F6N . 1.874(5) ?
Sb1N F2N . 1.877(5) ?
Sb1M F6M . 1.870(5) ?
Sb1M F7M . 1.872(5) ?
Sb1M F3M . 1.872(5) ?
Sb1M F4M . 1.872(5) ?
Sb1M F5M . 1.876(5) ?
Sb1M F2M . 1.888(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Au1 N44 . . 175.7(3) ?
C3 Au1 Au2 . . 85.3(2) ?
N44 Au1 Au2 . . 96.00(17) ?
C38 Au2 N9 . . 179.2(3) ?
C38 Au2 Au1 . . 84.1(2) ?
N9 Au2 Au1 . . 96.76(17) ?
N6 N5 C4 . . 112.4(6) ?
N6 N5 C14 . . 115.1(6) ?
C4 N5 C14 . . 132.3(6) ?
N5 N6 N7 . . 103.9(6) ?
N6 N7 C3 . . 114.1(6) ?
N6 N7 C26 . . 118.0(6) ?
C3 N7 C26 . . 127.8(6) ?
C10 N9 C8 . . 118.5(7) ?
C10 N9 Au2 . . 111.9(5) ?
C8 N9 Au2 . . 129.0(5) ?
N41 N40 C39 . . 111.7(6) ?
N41 N40 C49 . . 117.1(6) ?
C39 N40 C49 . . 131.1(6) ?
N40 N41 N42 . . 104.1(6) ?
N41 N42 C38 . . 114.4(6) ?
N41 N42 C61 . . 117.9(6) ?
C38 N42 C61 . . 127.1(6) ?
C45 N44 C43 . . 119.2(7) ?
C45 N44 Au1 . . 114.5(5) ?
C43 N44 Au1 . . 126.3(5) ?
N7 C3 C4 . . 104.5(7) ?
N7 C3 Au1 . . 123.0(5) ?
C4 C3 Au1 . . 132.5(6) ?
C3 C4 N5 . . 105.1(6) ?
C3 C4 C8 . . 134.7(7) ?
N5 C4 C8 . . 120.2(6) ?
N9 C8 C13 . . 120.4(7) ?
N9 C8 C4 . . 119.5(7) ?
C13 C8 C4 . . 120.0(7) ?
N9 C10 C11 . . 123.2(7) ?
N9 C10 H10 . . 118.4 ?
C11 C10 H10 . . 118.4 ?
C10 C11 C12 . . 119.0(8) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C13 . . 118.3(8) ?
C11 C12 H12 . . 120.9 ?
C13 C12 H12 . . 120.9 ?
C8 C13 C12 . . 120.6(7) ?
C8 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C19 C14 C15 . . 124.7(8) ?
C19 C14 N5 . . 118.5(7) ?
C15 C14 N5 . . 116.7(7) ?
C16 C15 C14 . . 115.8(8) ?
C16 C15 C20 . . 120.0(8) ?
C14 C15 C20 . . 124.2(7) ?
C17 C16 C15 . . 121.1(8) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C16 C17 C18 . . 120.7(8) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C19 . . 121.2(9) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C14 C19 C18 . . 116.4(8) ?
C14 C19 C23 . . 123.0(7) ?
C18 C19 C23 . . 120.5(8) ?
C15 C20 C22 . . 111.2(8) ?
C15 C20 C21 . . 112.5(8) ?
C22 C20 C21 . . 110.7(8) ?
C15 C20 H20 . . 107.4 ?
C22 C20 H20 . . 107.4 ?
C21 C20 H20 . . 107.4 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C25 C23 C24 . . 111.4(11) ?
C25 C23 C19 . . 110.3(8) ?
C24 C23 C19 . . 110.3(8) ?
C25 C23 H23 . . 108.3 ?
C24 C23 H23 . . 108.3 ?
C19 C23 H23 . . 108.3 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C31 . . 123.8(7) ?
C27 C26 N7 . . 118.2(7) ?
C31 C26 N7 . . 117.9(7) ?
C28 C27 C26 . . 116.2(8) ?
C28 C27 C32 . . 120.4(7) ?
C26 C27 C32 . . 123.3(7) ?
C29 C28 C27 . . 121.5(8) ?
C29 C28 H28 . . 119.3 ?
C27 C28 H28 . . 119.3 ?
C28 C29 C30 . . 120.9(8) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C31 . . 120.6(8) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C30 C31 C26 . . 117.0(7) ?
C30 C31 C35 . . 120.1(7) ?
C26 C31 C35 . . 122.9(7) ?
C27 C32 C33 . . 110.1(7) ?
C27 C32 C34 . . 111.2(7) ?
C33 C32 C34 . . 110.3(8) ?
C27 C32 H32 . . 108.4 ?
C33 C32 H32 . . 108.4 ?
C34 C32 H32 . . 108.4 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C31 . . 111.0(7) ?
C36 C35 C37 . . 110.1(9) ?
C31 C35 C37 . . 110.6(8) ?
C36 C35 H35 . . 108.4 ?
C31 C35 H35 . . 108.4 ?
C37 C35 H35 . . 108.4 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N42 C38 C39 . . 104.0(7) ?
N42 C38 Au2 . . 121.2(5) ?
C39 C38 Au2 . . 134.1(6) ?
C38 C39 N40 . . 105.8(7) ?
C38 C39 C43 . . 133.1(7) ?
N40 C39 C43 . . 120.9(6) ?
N44 C43 C48 . . 119.9(7) ?
N44 C43 C39 . . 118.7(7) ?
C48 C43 C39 . . 121.3(7) ?
N44 C45 C46 . . 123.1(8) ?
N44 C45 H45 . . 118.5 ?
C46 C45 H45 . . 118.5 ?
C47 C46 C45 . . 118.5(8) ?
C47 C46 H46 . . 120.7 ?
C45 C46 H46 . . 120.7 ?
C46 C47 C48 . . 119.1(8) ?
C46 C47 H47 . . 120.5 ?
C48 C47 H47 . . 120.5 ?
C47 C48 C43 . . 120.1(7) ?
C47 C48 H48 . . 120.0 ?
C43 C48 H48 . . 120.0 ?
C54 C49 C50 . . 124.6(7) ?
C54 C49 N40 . . 117.9(7) ?
C50 C49 N40 . . 117.4(7) ?
C51 C50 C49 . . 115.4(8) ?
C51 C50 C55 . . 121.1(8) ?
C49 C50 C55 . . 123.5(7) ?
C50 C51 C52 . . 121.8(9) ?
C50 C51 H51 . . 119.1 ?
C52 C51 H51 . . 119.1 ?
C53 C52 C51 . . 120.6(8) ?
C53 C52 H52 . . 119.7 ?
C51 C52 H52 . . 119.7 ?
C52 C53 C54 . . 121.3(9) ?
C52 C53 H53 . . 119.4 ?
C54 C53 H53 . . 119.4 ?
C49 C54 C53 . . 116.3(8) ?
C49 C54 C58 . . 125.3(7) ?
C53 C54 C58 . . 118.5(8) ?
C56 C55 C57 . . 111.2(9) ?
C56 C55 C50 . . 110.5(8) ?
C57 C55 C50 . . 112.0(8) ?
C56 C55 H55 . . 107.6 ?
C57 C55 H55 . . 107.6 ?
C50 C55 H55 . . 107.6 ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C54 C58 C59 . . 110.7(8) ?
C54 C58 C60 . . 110.6(8) ?
C59 C58 C60 . . 110.9(8) ?
C54 C58 H58 . . 108.2 ?
C59 C58 H58 . . 108.2 ?
C60 C58 H58 . . 108.2 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C66 C61 C62 . . 124.0(7) ?
C66 C61 N42 . . 118.4(7) ?
C62 C61 N42 . . 117.7(7) ?
C63 C62 C61 . . 116.7(8) ?
C63 C62 C67 . . 120.7(8) ?
C61 C62 C67 . . 122.6(7) ?
C62 C63 C64 . . 121.4(8) ?
C62 C63 H63 . . 119.3 ?
C64 C63 H63 . . 119.3 ?
C63 C64 C65 . . 120.4(8) ?
C63 C64 H64 . . 119.8 ?
C65 C64 H64 . . 119.8 ?
C64 C65 C66 . . 121.2(8) ?
C64 C65 H65 . . 119.4 ?
C66 C65 H65 . . 119.4 ?
C61 C66 C65 . . 116.3(7) ?
C61 C66 C70 . . 123.7(7) ?
C65 C66 C70 . . 120.0(8) ?
C62 C67 C68 . . 111.4(8) ?
C62 C67 C69 . . 108.8(7) ?
C68 C67 C69 . . 110.7(8) ?
C62 C67 H67 . . 108.6 ?
C68 C67 H67 . . 108.6 ?
C69 C67 H67 . . 108.6 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C66 C70 C72 . . 110.1(7) ?
C66 C70 C71 . . 110.5(7) ?
C72 C70 C71 . . 110.5(9) ?
C66 C70 H70 . . 108.5 ?
C72 C70 H70 . . 108.5 ?
C71 C70 H70 . . 108.5 ?
C70 C71 H71A . . 109.5 ?
C70 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C70 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C70 C72 H72A . . 109.5 ?
C70 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C70 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C2S O3S C4S . . 113.7(9) ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
O3S C2S C1S . . 111.3(10) ?
O3S C2S H2SA . . 109.4 ?
C1S C2S H2SA . . 109.4 ?
O3S C2S H2SB . . 109.4 ?
C1S C2S H2SB . . 109.4 ?
H2SA C2S H2SB . . 108.0 ?
O3S C4S C5S . . 111.6(9) ?
O3S C4S H4SA . . 109.3 ?
C5S C4S H4SA . . 109.3 ?
O3S C4S H4SB . . 109.3 ?
C5S C4S H4SB . . 109.3 ?
H4SA C4S H4SB . . 108.0 ?
C4S C5S H5SA . . 109.5 ?
C4S C5S H5SB . . 109.5 ?
H5SA C5S H5SB . . 109.5 ?
C4S C5S H5SC . . 109.5 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
Cl3R C2R Cl1R . . 110.7(6) ?
Cl3R C2R H2RA . . 109.5 ?
Cl1R C2R H2RA . . 109.5 ?
Cl3R C2R H2RB . . 109.5 ?
Cl1R C2R H2RB . . 109.5 ?
H2RA C2R H2RB . . 108.1 ?
F4N Sb1N F7N . . 88.9(2) ?
F4N Sb1N F5N . . 91.1(3) ?
F7N Sb1N F5N . . 89.6(3) ?
F4N Sb1N F3N . . 90.5(3) ?
F7N Sb1N F3N . . 91.0(2) ?
F5N Sb1N F3N . . 178.3(3) ?
F4N Sb1N F6N . . 91.8(2) ?
F7N Sb1N F6N . . 179.2(3) ?
F5N Sb1N F6N . . 90.1(3) ?
F3N Sb1N F6N . . 89.3(3) ?
F4N Sb1N F2N . . 179.1(3) ?
F7N Sb1N F2N . . 90.6(2) ?
F5N Sb1N F2N . . 89.7(3) ?
F3N Sb1N F2N . . 88.7(3) ?
F6N Sb1N F2N . . 88.6(2) ?
F6M Sb1M F7M . . 179.3(3) ?
F6M Sb1M F3M . . 90.1(2) ?
F7M Sb1M F3M . . 89.7(2) ?
F6M Sb1M F4M . . 90.5(3) ?
F7M Sb1M F4M . . 90.1(3) ?
F3M Sb1M F4M . . 90.2(3) ?
F6M Sb1M F5M . . 90.2(3) ?
F7M Sb1M F5M . . 90.0(2) ?
F3M Sb1M F5M . . 179.7(3) ?
F4M Sb1M F5M . . 89.9(3) ?
F6M Sb1M F2M . . 89.6(3) ?
F7M Sb1M F2M . . 89.7(3) ?
F3M Sb1M F2M . . 90.4(2) ?
F4M Sb1M F2M . . 179.4(3) ?
F5M Sb1M F2M . . 89.5(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N5 N6 N7 . . . . 0.3(8) ?
C14 N5 N6 N7 . . . . -175.6(6) ?
N5 N6 N7 C3 . . . . -1.0(9) ?
N5 N6 N7 C26 . . . . -178.3(6) ?
C39 N40 N41 N42 . . . . 0.0(8) ?
C49 N40 N41 N42 . . . . -178.5(6) ?
N40 N41 N42 C38 . . . . 0.6(8) ?
N40 N41 N42 C61 . . . . -171.2(6) ?
N6 N7 C3 C4 . . . . 1.2(9) ?
C26 N7 C3 C4 . . . . 178.2(7) ?
N6 N7 C3 Au1 . . . . -175.7(5) ?
C26 N7 C3 Au1 . . . . 1.3(11) ?
N7 C3 C4 N5 . . . . -0.9(8) ?
Au1 C3 C4 N5 . . . . 175.6(6) ?
N7 C3 C4 C8 . . . . -179.1(9) ?
Au1 C3 C4 C8 . . . . -2.6(15) ?
N6 N5 C4 C3 . . . . 0.4(9) ?
C14 N5 C4 C3 . . . . 175.5(8) ?
N6 N5 C4 C8 . . . . 178.9(7) ?
C14 N5 C4 C8 . . . . -6.0(13) ?
C10 N9 C8 C13 . . . . 3.1(12) ?
Au2 N9 C8 C13 . . . . -167.5(6) ?
C10 N9 C8 C4 . . . . -179.2(7) ?
Au2 N9 C8 C4 . . . . 10.3(11) ?
C3 C4 C8 N9 . . . . -35.9(14) ?
N5 C4 C8 N9 . . . . 146.1(7) ?
C3 C4 C8 C13 . . . . 141.8(9) ?
N5 C4 C8 C13 . . . . -36.1(11) ?
C8 N9 C10 C11 . . . . -1.4(13) ?
Au2 N9 C10 C11 . . . . 170.8(7) ?
N9 C10 C11 C12 . . . . -0.7(14) ?
C10 C11 C12 C13 . . . . 1.1(14) ?
N9 C8 C13 C12 . . . . -2.7(13) ?
C4 C8 C13 C12 . . . . 179.5(8) ?
C11 C12 C13 C8 . . . . 0.6(13) ?
N6 N5 C14 C19 . . . . 94.4(9) ?
C4 N5 C14 C19 . . . . -80.6(11) ?
N6 N5 C14 C15 . . . . -81.8(9) ?
C4 N5 C14 C15 . . . . 103.2(10) ?
C19 C14 C15 C16 . . . . -1.1(12) ?
N5 C14 C15 C16 . . . . 174.8(7) ?
C19 C14 C15 C20 . . . . -179.5(8) ?
N5 C14 C15 C20 . . . . -3.6(12) ?
C14 C15 C16 C17 . . . . 0.2(13) ?
C20 C15 C16 C17 . . . . 178.6(8) ?
C15 C16 C17 C18 . . . . 0.9(14) ?
C16 C17 C18 C19 . . . . -1.1(14) ?
C15 C14 C19 C18 . . . . 0.9(12) ?
N5 C14 C19 C18 . . . . -174.9(7) ?
C15 C14 C19 C23 . . . . 178.2(8) ?
N5 C14 C19 C23 . . . . 2.3(12) ?
C17 C18 C19 C14 . . . . 0.2(13) ?
C17 C18 C19 C23 . . . . -177.1(8) ?
C16 C15 C20 C22 . . . . -74.4(10) ?
C14 C15 C20 C22 . . . . 104.0(10) ?
C16 C15 C20 C21 . . . . 50.5(11) ?
C14 C15 C20 C21 . . . . -131.2(9) ?
C14 C19 C23 C25 . . . . 128.1(11) ?
C18 C19 C23 C25 . . . . -54.8(13) ?
C14 C19 C23 C24 . . . . -108.5(11) ?
C18 C19 C23 C24 . . . . 68.6(12) ?
N6 N7 C26 C27 . . . . 84.1(9) ?
C3 N7 C26 C27 . . . . -92.8(10) ?
N6 N7 C26 C31 . . . . -93.0(9) ?
C3 N7 C26 C31 . . . . 90.1(10) ?
C31 C26 C27 C28 . . . . -1.5(12) ?
N7 C26 C27 C28 . . . . -178.3(7) ?
C31 C26 C27 C32 . . . . -179.0(7) ?
N7 C26 C27 C32 . . . . 4.1(11) ?
C26 C27 C28 C29 . . . . 0.8(12) ?
C32 C27 C28 C29 . . . . 178.4(8) ?
C27 C28 C29 C30 . . . . -0.7(13) ?
C28 C29 C30 C31 . . . . 1.4(13) ?
C29 C30 C31 C26 . . . . -1.9(12) ?
C29 C30 C31 C35 . . . . 176.6(7) ?
C27 C26 C31 C30 . . . . 2.0(12) ?
N7 C26 C31 C30 . . . . 178.9(7) ?
C27 C26 C31 C35 . . . . -176.4(7) ?
N7 C26 C31 C35 . . . . 0.4(11) ?
C28 C27 C32 C33 . . . . -69.2(10) ?
C26 C27 C32 C33 . . . . 108.3(9) ?
C28 C27 C32 C34 . . . . 53.4(11) ?
C26 C27 C32 C34 . . . . -129.2(9) ?
C30 C31 C35 C36 . . . . -66.1(11) ?
C26 C31 C35 C36 . . . . 112.3(10) ?
C30 C31 C35 C37 . . . . 56.4(10) ?
C26 C31 C35 C37 . . . . -125.2(9) ?
N41 N42 C38 C39 . . . . -0.9(9) ?
C61 N42 C38 C39 . . . . 170.0(7) ?
N41 N42 C38 Au2 . . . . 170.4(5) ?
C61 N42 C38 Au2 . . . . -18.6(10) ?
N42 C38 C39 N40 . . . . 0.8(8) ?
Au2 C38 C39 N40 . . . . -168.8(6) ?
N42 C38 C39 C43 . . . . -173.7(8) ?
Au2 C38 C39 C43 . . . . 16.7(14) ?
N41 N40 C39 C38 . . . . -0.5(9) ?
C49 N40 C39 C38 . . . . 177.6(8) ?
N41 N40 C39 C43 . . . . 174.8(7) ?
C49 N40 C39 C43 . . . . -7.1(12) ?
C45 N44 C43 C48 . . . . -1.2(11) ?
Au1 N44 C43 C48 . . . . 179.8(5) ?
C45 N44 C43 C39 . . . . 176.3(7) ?
Au1 N44 C43 C39 . . . . -2.7(10) ?
C38 C39 C43 N44 . . . . -41.8(13) ?
N40 C39 C43 N44 . . . . 144.3(7) ?
C38 C39 C43 C48 . . . . 135.7(9) ?
N40 C39 C43 C48 . . . . -38.2(11) ?
C43 N44 C45 C46 . . . . 1.5(13) ?
Au1 N44 C45 C46 . . . . -179.4(7) ?
N44 C45 C46 C47 . . . . -0.3(14) ?
C45 C46 C47 C48 . . . . -1.1(13) ?
C46 C47 C48 C43 . . . . 1.3(13) ?
N44 C43 C48 C47 . . . . -0.2(12) ?
C39 C43 C48 C47 . . . . -177.7(7) ?
N41 N40 C49 C54 . . . . 117.4(8) ?
C39 N40 C49 C54 . . . . -60.7(12) ?
N41 N40 C49 C50 . . . . -61.5(10) ?
C39 N40 C49 C50 . . . . 120.4(9) ?
C54 C49 C50 C51 . . . . 1.0(13) ?
N40 C49 C50 C51 . . . . 179.8(7) ?
C54 C49 C50 C55 . . . . -178.9(8) ?
N40 C49 C50 C55 . . . . -0.1(12) ?
C49 C50 C51 C52 . . . . 0.6(13) ?
C55 C50 C51 C52 . . . . -179.5(9) ?
C50 C51 C52 C53 . . . . -1.6(15) ?
C51 C52 C53 C54 . . . . 1.2(14) ?
C50 C49 C54 C53 . . . . -1.4(13) ?
N40 C49 C54 C53 . . . . 179.8(7) ?
C50 C49 C54 C58 . . . . 177.7(8) ?
N40 C49 C54 C58 . . . . -1.1(12) ?
C52 C53 C54 C49 . . . . 0.2(13) ?
C52 C53 C54 C58 . . . . -178.9(9) ?
C51 C50 C55 C56 . . . . 103.4(10) ?
C49 C50 C55 C56 . . . . -76.7(11) ?
C51 C50 C55 C57 . . . . -21.2(13) ?
C49 C50 C55 C57 . . . . 158.7(10) ?
C49 C54 C58 C59 . . . . -116.7(9) ?
C53 C54 C58 C59 . . . . 62.4(11) ?
C49 C54 C58 C60 . . . . 120.0(9) ?
C53 C54 C58 C60 . . . . -60.9(11) ?
N41 N42 C61 C66 . . . . -92.8(8) ?
C38 N42 C61 C66 . . . . 96.5(9) ?
N41 N42 C61 C62 . . . . 86.7(9) ?
C38 N42 C61 C62 . . . . -84.1(9) ?
C66 C61 C62 C63 . . . . 1.4(12) ?
N42 C61 C62 C63 . . . . -178.0(7) ?
C66 C61 C62 C67 . . . . -177.3(8) ?
N42 C61 C62 C67 . . . . 3.3(11) ?
C61 C62 C63 C64 . . . . 0.5(12) ?
C67 C62 C63 C64 . . . . 179.2(8) ?
C62 C63 C64 C65 . . . . -1.3(13) ?
C63 C64 C65 C66 . . . . 0.3(12) ?
C62 C61 C66 C65 . . . . -2.3(12) ?
N42 C61 C66 C65 . . . . 177.1(7) ?
C62 C61 C66 C70 . . . . 177.9(7) ?
N42 C61 C66 C70 . . . . -2.7(11) ?
C64 C65 C66 C61 . . . . 1.4(11) ?
C64 C65 C66 C70 . . . . -178.8(7) ?
C63 C62 C67 C68 . . . . 55.3(11) ?
C61 C62 C67 C68 . . . . -126.0(8) ?
C63 C62 C67 C69 . . . . -67.0(10) ?
C61 C62 C67 C69 . . . . 111.7(9) ?
C61 C66 C70 C72 . . . . -120.4(9) ?
C65 C66 C70 C72 . . . . 59.8(10) ?
C61 C66 C70 C71 . . . . 117.2(10) ?
C65 C66 C70 C71 . . . . -62.6(11) ?
C4S O3S C2S C1S . . . . -178.2(11) ?
C2S O3S C4S C5S . . . . -177.7(9) ?

####################################################################### 
# 
# 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_PFL5P42
_database_code_depnum_ccdc_archive 'CCDC 2176932'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '4(C38 H45 Au Cl N4 O), 5(C3 H7 N O), 4(B F4)'
_chemical_formula_sum            'C167 H215 Au4 B4 Cl4 F16 N21 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         3937.49

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4149(8)
_cell_length_b                   23.5323(12)
_cell_length_c                   24.8306(13)
_cell_angle_alpha                64.1050(10)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                81.2460(10)
_cell_volume                     8484.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.8854
_cell_measurement_theta_max      26.8258
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3968

_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            512292
_diffrn_reflns_av_R_equivalents  0.1435
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             39296
_reflns_number_gt                27208
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1554
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         39296
_refine_ls_number_parameters     2037
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+127.8589P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.818
_refine_diff_density_min         -4.916
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.36528(2) 0.62539(2) 0.42742(2) 0.02043(8) Uani d . . . 1.0 . .
Cl Cl2 0.49533(12) 0.65928(11) 0.39018(10) 0.0300(5) Uani d . . . 1.0 . .
O O44 0.2270(4) 0.7912(3) 0.1854(3) 0.0376(16) Uani d . . . 1.0 . .
N N3 0.3998(4) 0.5610(3) 0.5156(3) 0.0196(14) Uani d . . . 1.0 . .
N N11 0.1747(4) 0.5989(3) 0.4594(3) 0.0174(13) Uani d . . . 1.0 . .
N N12 0.1290(4) 0.5607(3) 0.5076(3) 0.0174(14) Uani d . . . 1.0 . .
N N13 0.1833(4) 0.5289(3) 0.5480(3) 0.0171(13) Uani d . . . 1.0 . .
C C4 0.4754(5) 0.5511(4) 0.5350(4) 0.0264(19) Uani d . . . 1.0 . .
H H4 0.518824 0.574612 0.508527 0.032 Uiso calc U . R 1.0 . .
C C5 0.4906(5) 0.5078(5) 0.5920(4) 0.031(2) Uani d . . . 1.0 . .
H H5 0.5444 0.500926 0.60459 0.037 Uiso calc U . R 1.0 . .
C C6 0.4276(5) 0.4743(4) 0.6310(4) 0.029(2) Uani d . . . 1.0 . .
H H6 0.437465 0.444332 0.670669 0.035 Uiso calc U . R 1.0 . .
C C7 0.3496(5) 0.4846(4) 0.6118(4) 0.0243(18) Uani d . . . 1.0 . .
H H7 0.305168 0.462103 0.638003 0.029 Uiso calc U . R 1.0 . .
C C8 0.3382(5) 0.5279(4) 0.5543(4) 0.0192(16) Uani d . . . 1.0 . .
C C9 0.2607(5) 0.5467(4) 0.5257(3) 0.0170(16) Uani d . . . 1.0 . .
C C10 0.2550(5) 0.5930(3) 0.4672(3) 0.0155(15) Uani d . . . 1.0 . .
C C14 0.1542(5) 0.4827(4) 0.6067(3) 0.0166(16) Uani d . . . 1.0 . .
C C15 0.1294(5) 0.5046(4) 0.6512(4) 0.0201(17) Uani d . . . 1.0 . .
C C16 0.1040(5) 0.4587(4) 0.7081(4) 0.0244(18) Uani d . . . 1.0 . .
H H16 0.086747 0.47076 0.740316 0.029 Uiso calc U . R 1.0 . .
C C17 0.1035(5) 0.3964(4) 0.7183(4) 0.026(2) Uani d . . . 1.0 . .
H H17 0.085952 0.36623 0.757453 0.032 Uiso calc U . R 1.0 . .
C C18 0.1280(5) 0.3767(4) 0.6730(4) 0.0233(18) Uani d . . . 1.0 . .
H H18 0.126082 0.333559 0.680948 0.028 Uiso calc U . R 1.0 . .
C C19 0.1556(5) 0.4197(4) 0.6154(4) 0.0195(17) Uani d . . . 1.0 . .
C C20 0.1264(5) 0.5738(4) 0.6389(4) 0.0268(19) Uani d . . . 1.0 . .
H H20 0.166799 0.594042 0.603082 0.032 Uiso calc U . R 1.0 . .
C C21 0.0404(6) 0.6060(5) 0.6219(5) 0.042(3) Uani d . . . 1.0 . .
H H21A 0.029837 0.603591 0.585268 0.063 Uiso calc U . R 1.0 . .
H H21B 0.037417 0.650611 0.614871 0.063 Uiso calc U . R 1.0 . .
H H21C -0.001369 0.584572 0.654794 0.063 Uiso calc U . R 1.0 . .
C C22 0.1500(8) 0.5844(6) 0.6899(5) 0.049(3) Uani d . . . 1.0 . .
H H22A 0.204789 0.562384 0.700494 0.073 Uiso calc U . R 1.0 . .
H H22B 0.109068 0.567887 0.724888 0.073 Uiso calc U . R 1.0 . .
H H22C 0.151529 0.62999 0.677328 0.073 Uiso calc U . R 1.0 . .
C C23 0.1839(5) 0.3971(4) 0.5663(4) 0.0230(18) Uani d . . . 1.0 . .
H H23 0.195371 0.435156 0.527772 0.028 Uiso calc U . R 1.0 . .
C C24 0.2653(5) 0.3534(5) 0.5805(5) 0.032(2) Uani d . . . 1.0 . .
H H24A 0.282508 0.338108 0.549107 0.048 Uiso calc U . R 1.0 . .
H H24B 0.256508 0.3171 0.619548 0.048 Uiso calc U . R 1.0 . .
H H24C 0.308503 0.377102 0.581795 0.048 Uiso calc U . R 1.0 . .
C C25 0.1178(5) 0.3634(4) 0.5574(4) 0.029(2) Uani d . . . 1.0 . .
H H25A 0.066479 0.39169 0.548813 0.044 Uiso calc U . R 1.0 . .
H H25B 0.10742 0.324765 0.593988 0.044 Uiso calc U . R 1.0 . .
H H25C 0.137392 0.352277 0.523516 0.044 Uiso calc U . R 1.0 . .
C C26 0.1301(4) 0.6434(4) 0.4083(3) 0.0178(16) Uani d . . . 1.0 . .
C C27 0.1132(5) 0.6223(4) 0.3669(4) 0.0224(18) Uani d . . . 1.0 . .
C C28 0.0710(5) 0.6670(4) 0.3193(4) 0.0246(18) Uani d . . . 1.0 . .
H H28 0.057881 0.655007 0.289989 0.03 Uiso calc U . R 1.0 . .
C C29 0.0476(5) 0.7277(4) 0.3131(4) 0.027(2) Uani d . . . 1.0 . .
H H29 0.019648 0.757137 0.279601 0.033 Uiso calc U . R 1.0 . .
C C30 0.0648(5) 0.7463(4) 0.3557(4) 0.0273(19) Uani d . . . 1.0 . .
H H30 0.04946 0.788829 0.350497 0.033 Uiso calc U . R 1.0 . .
C C31 0.1042(5) 0.7038(4) 0.4061(4) 0.0212(17) Uani d . . . 1.0 . .
C C32 0.1359(5) 0.5542(4) 0.3754(4) 0.0222(18) Uani d . . . 1.0 . .
H H32 0.187798 0.538253 0.39598 0.027 Uiso calc U . R 1.0 . .
C C33 0.0683(5) 0.5117(4) 0.4158(4) 0.0270(19) Uani d . . . 1.0 . .
H H33A 0.01631 0.526759 0.396924 0.04 Uiso calc U . R 1.0 . .
H H33B 0.060233 0.513366 0.455041 0.04 Uiso calc U . R 1.0 . .
H H33C 0.08506 0.467946 0.42117 0.04 Uiso calc U . R 1.0 . .
C C34 0.1523(6) 0.5470(5) 0.3162(4) 0.029(2) Uani d . . . 1.0 . .
H H34A 0.100535 0.557381 0.297435 0.043 Uiso calc U . R 1.0 . .
H H34B 0.173892 0.503189 0.324214 0.043 Uiso calc U . R 1.0 . .
H H34C 0.193032 0.575889 0.289014 0.043 Uiso calc U . R 1.0 . .
C C35 0.1149(5) 0.7243(4) 0.4546(4) 0.0264(19) Uani d . . . 1.0 . .
H H35 0.139074 0.686893 0.488794 0.032 Uiso calc U . R 1.0 . .
C C36 0.0296(7) 0.7470(6) 0.4776(5) 0.050(3) Uani d . . . 1.0 . .
H H36A 0.00901 0.787372 0.446251 0.075 Uiso calc U . R 1.0 . .
H H36B 0.034543 0.75291 0.513595 0.075 Uiso calc U . R 1.0 . .
H H36C -0.009233 0.715234 0.487547 0.075 Uiso calc U . R 1.0 . .
C C37 0.1714(7) 0.7771(5) 0.4321(5) 0.043(3) Uani d . . . 1.0 . .
H H37A 0.15256 0.811801 0.395192 0.065 Uiso calc U . R 1.0 . .
H H37B 0.228185 0.76076 0.423573 0.065 Uiso calc U . R 1.0 . .
H H37C 0.170029 0.792742 0.462873 0.065 Uiso calc U . R 1.0 . .
C C38 0.3263(5) 0.6791(4) 0.3460(4) 0.0209(17) Uani d . . . 1.0 . .
C C39 0.3090(5) 0.6502(4) 0.3120(4) 0.0256(19) Uani d . . . 1.0 . .
H H39 0.318264 0.605364 0.326374 0.031 Uiso calc U . R 1.0 . .
C C40 0.2776(5) 0.6866(4) 0.2564(4) 0.0281(19) Uani d . . . 1.0 . .
H H40 0.267061 0.666839 0.232287 0.034 Uiso calc U . R 1.0 . .
C C41 0.2620(5) 0.7517(4) 0.2369(4) 0.0255(19) Uani d . . . 1.0 . .
C C42 0.2831(6) 0.7806(4) 0.2704(4) 0.028(2) Uani d . . . 1.0 . .
H H42 0.275016 0.825502 0.255995 0.034 Uiso calc U . R 1.0 . .
C C43 0.3155(5) 0.7448(4) 0.3241(4) 0.0229(18) Uani d . . . 1.0 . .
H H43 0.330496 0.764916 0.346527 0.028 Uiso calc U . R 1.0 . .
C C45 0.1907(6) 0.7621(5) 0.1564(4) 0.037(2) Uani d . . . 1.0 . .
H H45A 0.162238 0.794892 0.122827 0.056 Uiso calc U . R 1.0 . .
H H45B 0.1507 0.733626 0.185359 0.056 Uiso calc U . R 1.0 . .
H H45C 0.23408 0.737662 0.141252 0.056 Uiso calc U . R 1.0 . .
Au Au1B 0.67065(2) 0.35963(2) 1.02236(2) 0.02551(8) Uani d . . . 1.0 . .
Cl Cl2B 0.55356(14) 0.30615(11) 1.04984(12) 0.0365(6) Uani d . . . 1.0 . .
O O44B 0.8540(4) 0.1164(3) 1.1989(3) 0.0377(16) Uani d . . . 1.0 . .
N N3B 0.6056(4) 0.4491(3) 0.9665(4) 0.0269(16) Uani d . . . 1.0 . .
N N11B 0.8444(4) 0.4167(3) 0.9936(3) 0.0178(14) Uani d . . . 1.0 . .
N N12B 0.8710(4) 0.4743(3) 0.9627(3) 0.0209(14) Uani d . . . 1.0 . .
N N13B 0.8033(4) 0.5125(3) 0.9415(3) 0.0203(14) Uani d . . . 1.0 . .
C C4B 0.5270(6) 0.4575(5) 0.9541(5) 0.037(2) Uani d . . . 1.0 . .
H H4B 0.495815 0.421765 0.96988 0.045 Uiso calc U . R 1.0 . .
C C5B 0.4900(6) 0.5162(5) 0.9193(5) 0.044(3) Uani d . . . 1.0 . .
H H5B 0.434113 0.520812 0.911226 0.053 Uiso calc U . R 1.0 . .
C C6B 0.5351(6) 0.5683(5) 0.8962(5) 0.036(2) Uani d . . . 1.0 . .
H H6B 0.510296 0.609186 0.872198 0.044 Uiso calc U . R 1.0 . .
C C7B 0.6171(6) 0.5605(5) 0.9085(4) 0.030(2) Uani d . . . 1.0 . .
H H7B 0.649 0.595735 0.893458 0.036 Uiso calc U . R 1.0 . .
C C8B 0.6505(5) 0.5001(4) 0.9431(4) 0.0245(18) Uani d . . . 1.0 . .
C C9B 0.7358(5) 0.4799(4) 0.9587(4) 0.0187(16) Uani d . . . 1.0 . .
C C10B 0.7624(5) 0.4170(4) 0.9935(4) 0.0211(17) Uani d . . . 1.0 . .
C C14B 0.9062(5) 0.3627(4) 1.0156(4) 0.0208(17) Uani d . . . 1.0 . .
C C15B 0.9256(5) 0.3401(4) 1.0737(4) 0.0249(18) Uani d . . . 1.0 . .
C C16B 0.9823(5) 0.2868(4) 1.0928(4) 0.029(2) Uani d . . . 1.0 . .
H H16B 0.997481 0.268862 1.132685 0.035 Uiso calc U . R 1.0 . .
C C17B 1.0167(5) 0.2595(4) 1.0539(5) 0.035(2) Uani d . . . 1.0 . .
H H17B 1.054676 0.222618 1.067892 0.042 Uiso calc U . R 1.0 . .
C C18B 0.9970(5) 0.2849(4) 0.9955(5) 0.032(2) Uani d . . . 1.0 . .
H H18B 1.022905 0.266037 0.969428 0.038 Uiso calc U . R 1.0 . .
C C19B 0.9394(5) 0.3379(4) 0.9739(4) 0.0259(19) Uani d . . . 1.0 . .
C C20B 0.8917(6) 0.3733(4) 1.1148(4) 0.0280(19) Uani d . . . 1.0 . .
H H20B 0.833143 0.390554 1.106536 0.034 Uiso calc U . R 1.0 . .
C C21B 0.9417(7) 0.4295(5) 1.0990(5) 0.038(2) Uani d . . . 1.0 . .
H H21D 0.999728 0.413925 1.105929 0.058 Uiso calc U . R 1.0 . .
H H21E 0.918931 0.451636 1.124317 0.058 Uiso calc U . R 1.0 . .
H H21F 0.938532 0.458881 1.056545 0.058 Uiso calc U . R 1.0 . .
C C22B 0.8915(7) 0.3302(5) 1.1816(4) 0.041(2) Uani d . . . 1.0 . .
H H22D 0.862621 0.292922 1.191249 0.061 Uiso calc U . R 1.0 . .
H H22E 0.863009 0.353369 1.204861 0.061 Uiso calc U . R 1.0 . .
H H22F 0.948682 0.31666 1.191809 0.061 Uiso calc U . R 1.0 . .
C C23B 0.9211(6) 0.3679(5) 0.9092(4) 0.030(2) Uani d . . . 1.0 . .
H H23B 0.875941 0.40297 0.904467 0.036 Uiso calc U . R 1.0 . .
C C24B 0.8911(10) 0.3220(7) 0.8899(6) 0.070(4) Uani d . . . 1.0 . .
H H24D 0.886646 0.342692 0.846451 0.105 Uiso calc U . R 1.0 . .
H H24E 0.836642 0.309785 0.911377 0.105 Uiso calc U . R 1.0 . .
H H24F 0.930586 0.284109 0.899414 0.105 Uiso calc U . R 1.0 . .
C C25B 0.9957(7) 0.3971(7) 0.8670(5) 0.061(4) Uani d . . . 1.0 . .
H H25D 0.980699 0.418607 0.825636 0.091 Uiso calc U . R 1.0 . .
H H25E 1.040729 0.363664 0.869906 0.091 Uiso calc U . R 1.0 . .
H H25F 1.013979 0.427861 0.878253 0.091 Uiso calc U . R 1.0 . .
C C26B 0.8110(5) 0.5800(4) 0.9097(4) 0.0243(18) Uani d . . . 1.0 . .
C C27B 0.8051(5) 0.6143(4) 0.9433(4) 0.0274(19) Uani d . . . 1.0 . .
C C28B 0.8156(6) 0.6786(4) 0.9118(5) 0.036(2) Uani d . . . 1.0 . .
H H28B 0.812335 0.704199 0.933054 0.044 Uiso calc U . R 1.0 . .
C C29B 0.8308(6) 0.7057(5) 0.8494(5) 0.042(3) Uani d . . . 1.0 . .
H H29B 0.839111 0.74947 0.82865 0.051 Uiso calc U . R 1.0 . .
C C30B 0.8339(6) 0.6704(5) 0.8175(5) 0.039(2) Uani d . . . 1.0 . .
H H30B 0.843657 0.690323 0.774857 0.047 Uiso calc U . R 1.0 . .
C C31B 0.8232(5) 0.6059(4) 0.8460(4) 0.028(2) Uani d . . . 1.0 . .
C C32B 0.7861(6) 0.5844(5) 1.0115(4) 0.032(2) Uani d . . . 1.0 . .
H H32B 0.793262 0.537296 1.025581 0.038 Uiso calc U . R 1.0 . .
C C33B 0.8450(7) 0.6014(5) 1.0426(5) 0.043(3) Uani d . . . 1.0 . .
H H33D 0.902298 0.590461 1.029425 0.064 Uiso calc U . R 1.0 . .
H H33E 0.834417 0.577593 1.086244 0.064 Uiso calc U . R 1.0 . .
H H33F 0.836277 0.646964 1.032025 0.064 Uiso calc U . R 1.0 . .
C C34B 0.6951(6) 0.6031(5) 1.0287(5) 0.041(3) Uani d . . . 1.0 . .
H H34D 0.658936 0.593054 1.006793 0.061 Uiso calc U . R 1.0 . .
H H34E 0.687206 0.648675 1.018254 0.061 Uiso calc U . R 1.0 . .
H H34F 0.681179 0.579365 1.072114 0.061 Uiso calc U . R 1.0 . .
C C35B 0.8280(6) 0.5661(5) 0.8112(4) 0.033(2) Uani d . . . 1.0 . .
H H35B 0.816455 0.521819 0.840117 0.04 Uiso calc U . R 1.0 . .
C C36B 0.9148(7) 0.5640(6) 0.7774(6) 0.057(3) Uani d . . . 1.0 . .
H H36D 0.915845 0.539311 0.754144 0.085 Uiso calc U . R 1.0 . .
H H36E 0.956074 0.544141 0.806518 0.085 Uiso calc U . R 1.0 . .
H H36F 0.92779 0.607329 0.750152 0.085 Uiso calc U . R 1.0 . .
C C37B 0.7630(8) 0.5932(6) 0.7665(5) 0.054(3) Uani d . . . 1.0 . .
H H37D 0.768664 0.638417 0.741714 0.082 Uiso calc U . R 1.0 . .
H H37E 0.707581 0.587805 0.788392 0.082 Uiso calc U . R 1.0 . .
H H37F 0.771025 0.570739 0.740517 0.082 Uiso calc U . R 1.0 . .
C C38B 0.7358(5) 0.2804(4) 1.0776(4) 0.0246(18) Uani d . . . 1.0 . .
C C39B 0.7854(5) 0.2414(4) 1.0555(4) 0.029(2) Uani d . . . 1.0 . .
H H39B 0.791612 0.251891 1.013654 0.034 Uiso calc U . R 1.0 . .
C C40B 0.8269(6) 0.1856(4) 1.0955(4) 0.031(2) Uani d . . . 1.0 . .
H H40B 0.861966 0.158543 1.080556 0.037 Uiso calc U . R 1.0 . .
C C41B 0.8172(5) 0.1701(5) 1.1553(5) 0.034(2) Uani d . . . 1.0 . .
C C42B 0.7673(6) 0.2097(5) 1.1773(4) 0.036(2) Uani d . . . 1.0 . .
H H42B 0.760633 0.198635 1.219307 0.044 Uiso calc U . R 1.0 . .
C C43B 0.7268(6) 0.2653(5) 1.1386(5) 0.034(2) Uani d . . . 1.0 . .
H H43B 0.693122 0.292745 1.153677 0.041 Uiso calc U . R 1.0 . .
C C45B 0.8984(7) 0.0684(5) 1.1799(5) 0.044(3) Uani d . . . 1.0 . .
H H45D 0.85914 0.050486 1.167028 0.066 Uiso calc U . R 1.0 . .
H H45E 0.925465 0.034578 1.213708 0.066 Uiso calc U . R 1.0 . .
H H45F 0.940261 0.087924 1.146404 0.066 Uiso calc U . R 1.0 . .
O O1N 0.1630(7) 0.0688(5) 0.5509(5) 0.087(2) Uani d . . . 1.0 . .
N N3N 0.1908(12) -0.0268(9) 0.6276(7) 0.117(6) Uani d . . . 1.0 . .
C C2N 0.1645(9) 0.0093(7) 0.5767(8) 0.072(3) Uani d . . . 1.0 . .
H H2N 0.144036 -0.01072 0.556237 0.086 Uiso calc U . R 1.0 . .
C C4N 0.2308(12) -0.0061(10) 0.6638(9) 0.110(4) Uani d . . . 1.0 . .
H H4NA 0.290656 -0.017428 0.6599 0.165 Uiso calc U . R 1.0 . .
H H4NB 0.208624 -0.02692 0.706051 0.165 Uiso calc U . R 1.0 . .
H H4NC 0.21974 0.040042 0.649549 0.165 Uiso calc U . R 1.0 . .
C C5N 0.1997(12) -0.0971(8) 0.6516(7) 0.094(4) Uani d . . . 1.0 . .
H H5NA 0.162908 -0.110415 0.632586 0.142 Uiso calc U . R 1.0 . .
H H5NB 0.184839 -0.115518 0.69521 0.142 Uiso calc U . R 1.0 . .
H H5NC 0.257201 -0.111807 0.642787 0.142 Uiso calc U . R 1.0 . .
Au Au1C 0.16602(2) 0.16236(2) 0.85965(2) 0.01913(7) Uani d . . . 1.0 . .
Cl Cl2C 0.04175(13) 0.21967(11) 0.82883(11) 0.0341(5) Uani d . . . 1.0 . .
O O44C 0.3310(4) 0.4104(3) 0.7549(3) 0.0366(16) Uani d . . . 1.0 . .
N N3C 0.1163(4) 0.0712(3) 0.8995(3) 0.0181(14) Uani d . . . 1.0 . .
N N11C 0.3515(4) 0.1058(3) 0.8858(3) 0.0173(13) Uani d . . . 1.0 . .
N N12C 0.3902(4) 0.0473(3) 0.9121(3) 0.0181(14) Uani d . . . 1.0 . .
N N13C 0.3298(4) 0.0090(3) 0.9288(3) 0.0179(14) Uani d . . . 1.0 . .
C C4C 0.0379(5) 0.0615(4) 0.9034(4) 0.0261(19) Uani d . . . 1.0 . .
H H4C -0.001823 0.096895 0.887558 0.031 Uiso calc U . R 1.0 . .
C C5C 0.0122(5) 0.0009(5) 0.9301(4) 0.029(2) Uani d . . . 1.0 . .
H H5C -0.044251 -0.005185 0.932179 0.035 Uiso calc U . R 1.0 . .
C C6C 0.0695(5) -0.0502(5) 0.9536(4) 0.031(2) Uani d . . . 1.0 . .
H H6C 0.05248 -0.091971 0.972589 0.037 Uiso calc U . R 1.0 . .
C C7C 0.1513(5) -0.0410(4) 0.9496(4) 0.0246(18) Uani d . . . 1.0 . .
H H7C 0.191607 -0.076136 0.96501 0.029 Uiso calc U . R 1.0 . .
C C8C 0.1739(5) 0.0206(4) 0.9227(4) 0.0203(17) Uani d . . . 1.0 . .
C C9C 0.2561(4) 0.0422(4) 0.9138(3) 0.0151(15) Uani d . . . 1.0 . .
C C10C 0.2689(5) 0.1054(3) 0.8859(3) 0.0149(15) Uani d . . . 1.0 . .
C C14C 0.4042(5) 0.1577(4) 0.8614(4) 0.0209(17) Uani d . . . 1.0 . .
C C15C 0.4449(5) 0.1720(4) 0.8035(4) 0.0241(18) Uani d . . . 1.0 . .
C C16C 0.4955(5) 0.2216(4) 0.7819(4) 0.031(2) Uani d . . . 1.0 . .
H H16C 0.524755 0.233657 0.74297 0.037 Uiso calc U . R 1.0 . .
C C17C 0.5044(6) 0.2535(4) 0.8152(5) 0.035(2) Uani d . . . 1.0 . .
H H17C 0.5393 0.287073 0.799001 0.042 Uiso calc U . R 1.0 . .
C C18C 0.4633(5) 0.2372(4) 0.8721(5) 0.032(2) Uani d . . . 1.0 . .
H H18C 0.47071 0.259478 0.894711 0.039 Uiso calc U . R 1.0 . .
C C19C 0.4110(5) 0.1886(4) 0.8967(4) 0.0249(18) Uani d . . . 1.0 . .
C C20C 0.4396(6) 0.1361(4) 0.7672(4) 0.030(2) Uani d . . . 1.0 . .
H H20C 0.389257 0.112327 0.78435 0.036 Uiso calc U . R 1.0 . .
C C21C 0.5135(8) 0.0878(6) 0.7736(6) 0.060(4) Uani d . . . 1.0 . .
H H21G 0.506403 0.061778 0.753126 0.09 Uiso calc U . R 1.0 . .
H H21H 0.518254 0.060624 0.816365 0.09 Uiso calc U . R 1.0 . .
H H21I 0.563798 0.109692 0.755497 0.09 Uiso calc U . R 1.0 . .
C C22C 0.4304(8) 0.1785(5) 0.7008(4) 0.048(3) Uani d . . . 1.0 . .
H H22G 0.481031 0.199725 0.681777 0.071 Uiso calc U . R 1.0 . .
H H22H 0.383174 0.210456 0.697367 0.071 Uiso calc U . R 1.0 . .
H H22I 0.421093 0.152617 0.680781 0.071 Uiso calc U . R 1.0 . .
C C23C 0.3685(5) 0.1685(4) 0.9602(4) 0.0245(18) Uani d . . . 1.0 . .
H H23C 0.314321 0.153414 0.961265 0.029 Uiso calc U . R 1.0 . .
C C24C 0.3502(6) 0.2225(5) 0.9801(4) 0.032(2) Uani d . . . 1.0 . .
H H24G 0.322111 0.259392 0.949329 0.049 Uiso calc U . R 1.0 . .
H H24H 0.402275 0.233958 0.985591 0.049 Uiso calc U . R 1.0 . .
H H24I 0.314473 0.208724 1.018231 0.049 Uiso calc U . R 1.0 . .
C C25C 0.4198(6) 0.1128(4) 1.0047(4) 0.033(2) Uani d . . . 1.0 . .
H H25G 0.430701 0.078337 0.991758 0.049 Uiso calc U . R 1.0 . .
H H25H 0.389144 0.097724 1.044859 0.049 Uiso calc U . R 1.0 . .
H H25I 0.472504 0.126681 1.006123 0.049 Uiso calc U . R 1.0 . .
C C26C 0.3472(5) -0.0592(4) 0.9608(4) 0.0216(18) Uani d . . . 1.0 . .
C C27C 0.3692(5) -0.0937(4) 0.9258(4) 0.0228(18) Uani d . . . 1.0 . .
C C28C 0.3754(5) -0.1590(4) 0.9581(5) 0.031(2) Uani d . . . 1.0 . .
H H28C 0.388268 -0.185004 0.936934 0.037 Uiso calc U . R 1.0 . .
C C29C 0.3638(5) -0.1872(4) 1.0194(5) 0.033(2) Uani d . . . 1.0 . .
H H29C 0.369055 -0.232188 1.040017 0.039 Uiso calc U . R 1.0 . .
C C30C 0.3444(5) -0.1513(4) 1.0517(4) 0.030(2) Uani d . . . 1.0 . .
H H30C 0.336938 -0.171725 1.094448 0.035 Uiso calc U . R 1.0 . .
C C31C 0.3355(5) -0.0849(4) 1.0226(4) 0.0227(18) Uani d . . . 1.0 . .
C C32C 0.3896(5) -0.0629(4) 0.8585(4) 0.0271(19) Uani d . . . 1.0 . .
H H32C 0.377553 -0.015966 0.844245 0.032 Uiso calc U . R 1.0 . .
C C33C 0.4827(7) -0.0777(7) 0.8446(5) 0.057(3) Uani d . . . 1.0 . .
H H33G 0.4973 -0.058329 0.80093 0.086 Uiso calc U . R 1.0 . .
H H33H 0.496157 -0.123706 0.860336 0.086 Uiso calc U . R 1.0 . .
H H33I 0.514002 -0.060327 0.863554 0.086 Uiso calc U . R 1.0 . .
C C34C 0.3401(8) -0.0847(6) 0.8247(5) 0.053(3) Uani d . . . 1.0 . .
H H34G 0.281017 -0.071855 0.831067 0.08 Uiso calc U . R 1.0 . .
H H34H 0.348755 -0.130989 0.839772 0.08 Uiso calc U . R 1.0 . .
H H34I 0.3587 -0.065166 0.781604 0.08 Uiso calc U . R 1.0 . .
C C35C 0.3138(5) -0.0455(4) 1.0586(4) 0.0240(18) Uani d . . . 1.0 . .
H H35C 0.312905 0.000205 1.029381 0.029 Uiso calc U . R 1.0 . .
C C36C 0.2274(6) -0.0561(5) 1.0933(5) 0.038(2) Uani d . . . 1.0 . .
H H36G 0.186504 -0.048067 1.065395 0.057 Uiso calc U . R 1.0 . .
H H36H 0.213275 -0.026941 1.11274 0.057 Uiso calc U . R 1.0 . .
H H36I 0.227159 -0.099942 1.124066 0.057 Uiso calc U . R 1.0 . .
C C37C 0.3795(6) -0.0582(5) 1.1002(5) 0.037(2) Uani d . . . 1.0 . .
H H37G 0.432896 -0.047035 1.076328 0.056 Uiso calc U . R 1.0 . .
H H37H 0.384042 -0.103291 1.128065 0.056 Uiso calc U . R 1.0 . .
H H37I 0.363994 -0.032554 1.123098 0.056 Uiso calc U . R 1.0 . .
C C38C 0.2188(5) 0.2429(4) 0.8269(3) 0.0213(17) Uani d . . . 1.0 . .
C C39C 0.2683(5) 0.2634(4) 0.7715(4) 0.0269(19) Uani d . . . 1.0 . .
H H39C 0.276373 0.238499 0.749232 0.032 Uiso calc U . R 1.0 . .
C C40C 0.3052(5) 0.3193(4) 0.7491(4) 0.0270(19) Uani d . . . 1.0 . .
H H40C 0.33869 0.332724 0.711618 0.032 Uiso calc U . R 1.0 . .
C C41C 0.2933(5) 0.3555(4) 0.7813(4) 0.0275(19) Uani d . . . 1.0 . .
C C42C 0.2452(5) 0.3357(4) 0.8368(4) 0.0266(19) Uani d . . . 1.0 . .
H H42C 0.237644 0.360641 0.859 0.032 Uiso calc U . R 1.0 . .
C C43C 0.2083(5) 0.2792(4) 0.8593(4) 0.0231(18) Uani d . . . 1.0 . .
H H43C 0.175802 0.265427 0.897086 0.028 Uiso calc U . R 1.0 . .
C C45C 0.3171(8) 0.4517(6) 0.7848(5) 0.054(3) Uani d . . . 1.0 . .
H H45G 0.348632 0.48864 0.761735 0.081 Uiso calc U . R 1.0 . .
H H45H 0.335264 0.428859 0.825225 0.081 Uiso calc U . R 1.0 . .
H H45I 0.257932 0.465837 0.787745 0.081 Uiso calc U . R 1.0 . .
O O1J 0.2277(5) 0.0649(4) 0.7889(3) 0.050(2) Uani d . . . 1.0 . .
N N3J 0.2313(6) 0.1291(5) 0.6903(4) 0.062(3) Uani d . . . 1.0 . .
C C2J 0.2600(8) 0.0810(6) 0.7389(5) 0.050(3) Uani d . . . 1.0 . .
H H2J 0.310513 0.057694 0.733009 0.06 Uiso calc U . R 1.0 . .
C C4J 0.1548(9) 0.1655(7) 0.6946(7) 0.078(4) Uani d . . . 1.0 . .
H H4JA 0.164514 0.210168 0.679531 0.117 Uiso calc U . R 1.0 . .
H H4JB 0.131298 0.149908 0.736786 0.117 Uiso calc U . R 1.0 . .
H H4JC 0.116038 0.161326 0.670568 0.117 Uiso calc U . R 1.0 . .
C C5J 0.2767(11) 0.1463(9) 0.6309(6) 0.102(6) Uani d . . . 1.0 . .
H H5JA 0.237489 0.159792 0.600668 0.152 Uiso calc U . R 1.0 . .
H H5JB 0.3132 0.10951 0.630143 0.152 Uiso calc U . R 1.0 . .
H H5JC 0.310081 0.181125 0.621927 0.152 Uiso calc U . R 1.0 . .
O O1K 0.2852(7) 0.6672(5) 0.5447(5) 0.087(2) Uani d . . . 1.0 . .
N N3K 0.3137(6) 0.6977(5) 0.6153(5) 0.050(2) Uani d . . . 1.0 . .
C C2K 0.2717(9) 0.7018(7) 0.5708(7) 0.072(3) Uani d . . . 1.0 . .
H H2K 0.227686 0.734527 0.558738 0.086 Uiso calc U . R 1.0 . .
C C4K 0.3840(12) 0.6485(10) 0.6344(9) 0.110(4) Uani d . . . 1.0 . .
H H4KA 0.426482 0.655341 0.600256 0.165 Uiso calc U . R 1.0 . .
H H4KB 0.364471 0.606493 0.648386 0.165 Uiso calc U . R 1.0 . .
H H4KC 0.407528 0.650914 0.667118 0.165 Uiso calc U . R 1.0 . .
C C5K 0.2897(12) 0.7404(8) 0.6454(7) 0.094(4) Uani d . . . 1.0 . .
H H5KA 0.337278 0.762746 0.642171 0.142 Uiso calc U . R 1.0 . .
H H5KB 0.271757 0.715538 0.687958 0.142 Uiso calc U . R 1.0 . .
H H5KC 0.244161 0.771356 0.626163 0.142 Uiso calc U . R 1.0 . .
Au Au1A 0.23497(3) -0.00922(2) 0.42736(2) 0.03544(10) Uani d . . . 1.0 . .
Cl Cl2A 0.21251(19) -0.10787(13) 0.50451(13) 0.0490(7) Uani d . . . 1.0 . .
O O44A 0.0241(5) -0.0788(4) 0.2834(4) 0.057(2) Uani d . . . 1.0 . .
N N3A 0.3172(5) 0.0152(4) 0.4727(4) 0.038(2) Uani d . . . 1.0 . .
N N11A 0.2251(4) 0.1292(4) 0.3187(4) 0.0313(18) Uani d . . . 1.0 . .
N N12A 0.2562(5) 0.1833(4) 0.3039(3) 0.0283(17) Uani d . . . 1.0 . .
N N13A 0.3053(4) 0.1702(4) 0.3459(3) 0.0281(17) Uani d . . . 1.0 . .
C C4A 0.3473(6) -0.0247(4) 0.5250(4) 0.0353(16) Uani d . . . 1.0 . .
H H4A 0.331531 -0.066736 0.545014 0.042 Uiso calc U . R 1.0 . .
C C5A 0.4016(7) -0.0052(5) 0.5505(5) 0.046(3) Uani d . . . 1.0 . .
H H5A 0.42157 -0.033142 0.587958 0.055 Uiso calc U . R 1.0 . .
C C6A 0.4255(7) 0.0559(5) 0.5196(5) 0.043(3) Uani d . . . 1.0 . .
H H6A 0.461246 0.071277 0.53587 0.052 Uiso calc U . R 1.0 . .
C C7A 0.3937(6) 0.0967(4) 0.4604(5) 0.0353(16) Uani d U . . 1.0 . .
H H7A 0.410738 0.137981 0.436363 0.042 Uiso calc U . R 1.0 . .
C C8A 0.3453(6) 0.0750(5) 0.4444(4) 0.036(2) Uani d U . . 1.0 . .
C C9A 0.3037(6) 0.1081(4) 0.3872(4) 0.029(2) Uani d . . . 1.0 . .
C C10A 0.2519(6) 0.0809(4) 0.3686(4) 0.030(2) Uani d . . . 1.0 . .
C C14A 0.1597(5) 0.1305(4) 0.2830(4) 0.028(2) Uani d . . . 1.0 . .
C C15A 0.1836(6) 0.1162(4) 0.2342(4) 0.0270(19) Uani d . . . 1.0 . .
C C16A 0.1202(6) 0.1202(5) 0.2014(5) 0.037(2) Uani d . . . 1.0 . .
H H16A 0.132171 0.109664 0.167958 0.044 Uiso calc U . R 1.0 . .
C C17A 0.0399(7) 0.1394(5) 0.2168(5) 0.046(3) Uani d . . . 1.0 . .
H H17A -0.002473 0.142378 0.193416 0.056 Uiso calc U . R 1.0 . .
C C18A 0.0198(6) 0.1543(5) 0.2649(5) 0.044(3) Uani d . . . 1.0 . .
H H18A -0.036146 0.167551 0.274221 0.053 Uiso calc U . R 1.0 . .
C C19A 0.0794(6) 0.1505(5) 0.3001(4) 0.037(2) Uani d . . . 1.0 . .
C C20A 0.2736(6) 0.1009(5) 0.2148(5) 0.035(2) Uani d . . . 1.0 . .
H H20A 0.303323 0.078625 0.25187 0.042 Uiso calc U . R 1.0 . .
C C21A 0.3130(7) 0.1626(5) 0.1752(5) 0.047(3) Uani d . . . 1.0 . .
H H21J 0.372885 0.153174 0.167902 0.071 Uiso calc U . R 1.0 . .
H H21K 0.302624 0.190876 0.195546 0.071 Uiso calc U . R 1.0 . .
H H21L 0.288848 0.183225 0.13674 0.071 Uiso calc U . R 1.0 . .
C C22A 0.2850(8) 0.0578(6) 0.1825(6) 0.053(3) Uani d . . . 1.0 . .
H H22J 0.262976 0.080727 0.143281 0.08 Uiso calc U . R 1.0 . .
H H22K 0.255301 0.02012 0.206709 0.08 Uiso calc U . R 1.0 . .
H H22L 0.344116 0.044847 0.176513 0.08 Uiso calc U . R 1.0 . .
C C23A 0.0579(7) 0.1694(6) 0.3529(5) 0.049(3) Uani d . . . 1.0 . .
H H23A 0.110198 0.180674 0.360185 0.058 Uiso calc U . R 1.0 . .
C C24A 0.0290(12) 0.1141(7) 0.4102(6) 0.095(6) Uani d . . . 1.0 . .
H H24J -0.019865 0.099454 0.403874 0.143 Uiso calc U . R 1.0 . .
H H24K 0.014858 0.127793 0.44289 0.143 Uiso calc U . R 1.0 . .
H H24L 0.073497 0.079409 0.42101 0.143 Uiso calc U . R 1.0 . .
C C25A -0.0030(9) 0.2270(6) 0.3388(6) 0.065(4) Uani d . . . 1.0 . .
H H25J 0.017093 0.261364 0.301191 0.098 Uiso calc U . R 1.0 . .
H H25K -0.009381 0.240414 0.371575 0.098 Uiso calc U . R 1.0 . .
H H25L -0.056697 0.216911 0.334421 0.098 Uiso calc U . R 1.0 . .
C C26A 0.3448(6) 0.2235(5) 0.3423(4) 0.034(2) Uani d . . . 1.0 . .
C C27A 0.4188(6) 0.2390(5) 0.3059(4) 0.031(2) Uani d . . . 1.0 . .
C C28A 0.4514(6) 0.2936(5) 0.3003(5) 0.036(2) Uani d . . . 1.0 . .
H H28A 0.501581 0.306523 0.275577 0.044 Uiso calc U . R 1.0 . .
C C29A 0.4103(6) 0.3282(5) 0.3309(5) 0.039(2) Uani d . . . 1.0 . .
H H29A 0.432041 0.365537 0.326171 0.047 Uiso calc U . R 1.0 . .
C C30A 0.3383(6) 0.3097(5) 0.3683(5) 0.039(2) Uani d . . . 1.0 . .
H H30A 0.312577 0.333758 0.389728 0.047 Uiso calc U . R 1.0 . .
C C31A 0.3032(6) 0.2573(5) 0.3752(4) 0.033(2) Uani d . . . 1.0 . .
C C32A 0.4649(7) 0.2002(5) 0.2730(5) 0.041(2) Uani d . . . 1.0 . .
H H32A 0.432539 0.163773 0.282108 0.049 Uiso calc U . R 1.0 . .
C C33A 0.4734(9) 0.2390(6) 0.2063(5) 0.057(3) Uani d . . . 1.0 . .
H H33J 0.502201 0.212635 0.186348 0.086 Uiso calc U . R 1.0 . .
H H33K 0.505319 0.274887 0.196488 0.086 Uiso calc U . R 1.0 . .
H H33L 0.418299 0.25502 0.192336 0.086 Uiso calc U . R 1.0 . .
C C34A 0.5520(7) 0.1731(6) 0.2965(6) 0.057(3) Uani d . . . 1.0 . .
H H34J 0.578359 0.143304 0.279756 0.085 Uiso calc U . R 1.0 . .
H H34K 0.545375 0.151084 0.340555 0.085 Uiso calc U . R 1.0 . .
H H34L 0.586659 0.208053 0.284047 0.085 Uiso calc U . R 1.0 . .
C C35A 0.2235(6) 0.2381(5) 0.4158(4) 0.039(2) Uani d . . . 1.0 . .
H H35A 0.210212 0.197676 0.41642 0.047 Uiso calc U . R 1.0 . .
C C36A 0.1517(6) 0.2885(6) 0.3919(5) 0.048(3) Uani d . . . 1.0 . .
H H36J 0.162741 0.328126 0.392313 0.072 Uiso calc U . R 1.0 . .
H H36K 0.100381 0.274013 0.417522 0.072 Uiso calc U . R 1.0 . .
H H36L 0.14586 0.29589 0.350659 0.072 Uiso calc U . R 1.0 . .
C C37A 0.2337(8) 0.2263(6) 0.4797(5) 0.055(3) Uani d . . . 1.0 . .
H H37J 0.246642 0.265474 0.479963 0.083 Uiso calc U . R 1.0 . .
H H37K 0.278959 0.192999 0.494928 0.083 Uiso calc U . R 1.0 . .
H H37L 0.18216 0.212815 0.505421 0.083 Uiso calc U . R 1.0 . .
C C38A 0.1654(7) -0.0297(5) 0.3788(5) 0.039(2) Uani d . . . 1.0 . .
C C39A 0.2048(7) -0.0417(5) 0.3311(5) 0.043(3) Uani d . . . 1.0 . .
H H39A 0.262622 -0.038307 0.320503 0.052 Uiso calc U . R 1.0 . .
C C40A 0.1585(7) -0.0590(5) 0.2981(5) 0.043(3) Uani d . . . 1.0 . .
H H40A 0.184951 -0.068025 0.265482 0.052 Uiso calc U . R 1.0 . .
C C41A 0.0745(8) -0.0626(5) 0.3138(5) 0.048(3) Uani d . . . 1.0 . .
C C42A 0.0361(8) -0.0511(7) 0.3612(6) 0.060(3) Uani d . . . 1.0 . .
H H42A -0.021956 -0.053516 0.37131 0.072 Uiso calc U . R 1.0 . .
C C43A 0.0821(8) -0.0357(6) 0.3950(6) 0.056(3) Uani d . . . 1.0 . .
H H43A 0.055766 -0.029333 0.429101 0.067 Uiso calc U . R 1.0 . .
C C45A 0.0594(9) -0.0873(7) 0.2312(5) 0.066(4) Uani d . . . 1.0 . .
H H45J 0.082282 -0.04821 0.201316 0.099 Uiso calc U . R 1.0 . .
H H45K 0.016636 -0.097593 0.21428 0.099 Uiso calc U . R 1.0 . .
H H45L 0.103777 -0.12215 0.241939 0.099 Uiso calc U . R 1.0 . .
F F2U 0.4666(5) 0.0405(4) 0.3545(4) 0.084(3) Uani d . . . 1.0 . .
F F3U 0.5384(5) -0.0368(4) 0.3327(4) 0.083(3) Uani d . . . 1.0 . .
F F4U 0.4088(5) -0.0016(5) 0.3050(4) 0.090(3) Uani d . . . 1.0 . .
F F5U 0.4251(6) -0.0558(4) 0.4015(4) 0.097(3) Uani d . . . 1.0 . .
B B1U 0.4603(8) -0.0124(7) 0.3461(5) 0.043(3) Uani d . . . 1.0 . .
F F2T 0.1709(4) 0.1747(3) 1.0219(4) 0.068(2) Uani d . . . 1.0 . .
F F3T 0.0886(4) 0.0975(3) 1.0825(3) 0.0487(16) Uani d . . . 1.0 . .
F F4T 0.1827(4) 0.0825(3) 1.0113(3) 0.0531(17) Uani d . . . 1.0 . .
F F5T 0.0708(4) 0.1511(3) 0.9850(3) 0.0541(17) Uani d . . . 1.0 . .
B B1T 0.1318(6) 0.1252(5) 1.0267(5) 0.028(2) Uani d . . . 1.0 . .
F F2S 0.3152(3) 0.4768(3) 0.4468(3) 0.0386(14) Uani d . . . 1.0 . .
F F3S 0.3397(4) 0.4747(3) 0.3553(3) 0.0477(16) Uani d . . . 1.0 . .
F F4S 0.2456(3) 0.4128(3) 0.4262(3) 0.0376(13) Uani d . . . 1.0 . .
F F5S 0.3831(3) 0.3897(3) 0.4371(3) 0.0411(14) Uani d . . . 1.0 . .
B B1S 0.3201(7) 0.4374(5) 0.4164(5) 0.033(2) Uani d . . . 1.0 . .
F F2R 0.4022(6) 0.5438(5) 0.8103(5) 0.106(4) Uani d . . . 1.0 . .
F F3R 0.2771(7) 0.5910(7) 0.7867(7) 0.171(7) Uani d . . . 1.0 . .
F F4R 0.3695(8) 0.6410(5) 0.7994(6) 0.139(5) Uani d . . . 1.0 . .
F F5R 0.3122(5) 0.5670(5) 0.8795(4) 0.097(3) Uani d . . . 1.0 . .
B B1R 0.3378(11) 0.5845(9) 0.8180(9) 0.069(5) Uani d . . . 1.0 . .
O O1M 0.5359(7) 0.1800(5) 0.4412(4) 0.078(3) Uani d . . . 1.0 . .
N N3M 0.5476(6) 0.2112(5) 0.5147(4) 0.045(2) Uani d . . . 1.0 . .
C C2M 0.5718(8) 0.1789(6) 0.4814(6) 0.055(3) Uani d . . . 1.0 . .
H H2M 0.622128 0.15224 0.489741 0.066 Uiso calc U . R 1.0 . .
C C4M 0.5961(8) 0.2039(6) 0.5619(5) 0.052(3) Uani d . . . 1.0 . .
H H4MA 0.648073 0.17776 0.560046 0.078 Uiso calc U . R 1.0 . .
H H4MB 0.564589 0.18326 0.601179 0.078 Uiso calc U . R 1.0 . .
H H4MC 0.608416 0.245723 0.556246 0.078 Uiso calc U . R 1.0 . .
C C5M 0.4711(11) 0.2519(10) 0.5093(9) 0.127(9) Uani d . . . 1.0 . .
H H5MA 0.480712 0.290482 0.512334 0.191 Uiso calc U . R 1.0 . .
H H5MB 0.429434 0.2295 0.541703 0.191 Uiso calc U . R 1.0 . .
H H5MC 0.451385 0.263352 0.470307 0.191 Uiso calc U . R 1.0 . .
N N3L 0.6038(6) 0.4212(4) 0.8231(4) 0.046(2) Uani d . . D 1.0 . .
O O1L 0.7156(12) 0.4401(8) 0.8507(9) 0.087(2) Uani d . P . 0.587(13) A 1
C C2L 0.6611(16) 0.4611(12) 0.8078(13) 0.072(3) Uani d . P . 0.587(13) A 1
H H2L 0.664105 0.499151 0.771876 0.086 Uiso calc U P R 0.587(13) A 1
C C4L 0.604(2) 0.3652(17) 0.8695(16) 0.110(4) Uani d . P . 0.587(13) A 1
H H4LA 0.600077 0.332605 0.855776 0.132 Uiso calc U P R 0.587(13) A 1
H H4LB 0.556605 0.365378 0.898837 0.132 Uiso calc U P R 0.587(13) A 1
H H4LC 0.655516 0.356095 0.888334 0.132 Uiso calc U P R 0.587(13) A 1
C C5L 0.545(2) 0.4393(15) 0.7759(13) 0.094(4) Uani d . P . 0.587(13) A 1
H H5LA 0.556372 0.48061 0.743093 0.142 Uiso calc U P R 0.587(13) A 1
H H5LB 0.487643 0.441947 0.794038 0.142 Uiso calc U P R 0.587(13) A 1
H H5LC 0.552106 0.407164 0.760068 0.142 Uiso calc U P R 0.587(13) A 1
O O1' 0.6865(11) 0.3579(9) 0.8979(8) 0.044(5) Uiso d . P D 0.413(13) A 2
C C2' 0.6730(16) 0.4050(16) 0.8517(14) 0.115(17) Uiso d . P D 0.413(13) A 2
H H2' 0.715259 0.43316 0.834212 0.138 Uiso calc U P R 0.413(13) A 2
C C4' 0.583(3) 0.466(2) 0.776(2) 0.110(16) Uiso d . P . 0.413(13) A 2
H H4'A 0.629057 0.492394 0.756166 0.132 Uiso calc U P R 0.413(13) A 2
H H4'B 0.535327 0.492111 0.786127 0.132 Uiso calc U P R 0.413(13) A 2
H H4'C 0.567106 0.450029 0.749495 0.132 Uiso calc U P R 0.413(13) A 2
C C5' 0.540(2) 0.3841(16) 0.8681(15) 0.064(9) Uiso d . P . 0.413(13) A 2
H H5'A 0.49043 0.389196 0.848742 0.095 Uiso calc U P R 0.413(13) A 2
H H5'B 0.526859 0.399139 0.899833 0.095 Uiso calc U P R 0.413(13) A 2
H H5'C 0.561466 0.339195 0.885714 0.095 Uiso calc U P R 0.413(13) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C38 . 2.006(8) ?
Au1 C10 . 2.009(7) ?
Au1 N3 . 2.154(7) ?
Au1 Cl2 . 2.303(2) ?
O44 C41 . 1.363(10) ?
O44 C45 . 1.425(11) ?
N3 C4 . 1.351(10) ?
N3 C8 . 1.355(10) ?
N11 N12 . 1.337(9) ?
N11 C10 . 1.341(10) ?
N11 C26 . 1.462(10) ?
N12 N13 . 1.335(9) ?
N13 C9 . 1.354(9) ?
N13 C14 . 1.445(9) ?
C4 C5 . 1.371(12) ?
C4 H4 . 0.95 ?
C5 C6 . 1.378(12) ?
C5 H5 . 0.95 ?
C6 C7 . 1.385(12) ?
C6 H6 . 0.95 ?
C7 C8 . 1.367(12) ?
C7 H7 . 0.95 ?
C8 C9 . 1.468(10) ?
C9 C10 . 1.392(10) ?
C14 C15 . 1.393(11) ?
C14 C19 . 1.399(11) ?
C15 C16 . 1.400(11) ?
C15 C20 . 1.516(12) ?
C16 C17 . 1.376(13) ?
C16 H16 . 0.95 ?
C17 C18 . 1.379(13) ?
C17 H17 . 0.95 ?
C18 C19 . 1.394(11) ?
C18 H18 . 0.95 ?
C19 C23 . 1.516(11) ?
C20 C22 . 1.509(13) ?
C20 C21 . 1.525(13) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.531(12) ?
C23 C24 . 1.543(11) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C31 . 1.399(11) ?
C26 C27 . 1.399(11) ?
C27 C28 . 1.391(12) ?
C27 C32 . 1.517(12) ?
C28 C29 . 1.367(13) ?
C28 H28 . 0.95 ?
C29 C30 . 1.389(13) ?
C29 H29 . 0.95 ?
C30 C31 . 1.394(11) ?
C30 H30 . 0.95 ?
C31 C35 . 1.521(12) ?
C32 C34 . 1.530(11) ?
C32 C33 . 1.532(11) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C37 . 1.515(13) ?
C35 C36 . 1.537(13) ?
C35 H35 . 1.0 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.374(12) ?
C38 C43 . 1.389(11) ?
C39 C40 . 1.402(12) ?
C39 H39 . 0.95 ?
C40 C41 . 1.384(13) ?
C40 H40 . 0.95 ?
C41 C42 . 1.392(13) ?
C42 C43 . 1.369(12) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
Au1B C10B . 2.010(9) ?
Au1B C38B . 2.030(9) ?
Au1B N3B . 2.174(7) ?
Au1B Cl2B . 2.306(2) ?
O44B C41B . 1.382(11) ?
O44B C45B . 1.459(12) ?
N3B C4B . 1.339(11) ?
N3B C8B . 1.359(11) ?
N11B N12B . 1.336(9) ?
N11B C10B . 1.344(10) ?
N11B C14B . 1.456(10) ?
N12B N13B . 1.335(9) ?
N13B C9B . 1.350(10) ?
N13B C26B . 1.448(11) ?
C4B C5B . 1.374(14) ?
C4B H4B . 0.95 ?
C5B C6B . 1.382(14) ?
C5B H5B . 0.95 ?
C6B C7B . 1.394(13) ?
C6B H6B . 0.95 ?
C7B C8B . 1.379(12) ?
C7B H7B . 0.95 ?
C8B C9B . 1.466(11) ?
C9B C10B . 1.391(11) ?
C14B C15B . 1.375(12) ?
C14B C19B . 1.399(12) ?
C15B C16B . 1.389(12) ?
C15B C20B . 1.531(12) ?
C16B C17B . 1.386(13) ?
C16B H16B . 0.95 ?
C17B C18B . 1.379(14) ?
C17B H17B . 0.95 ?
C18B C19B . 1.398(12) ?
C18B H18B . 0.95 ?
C19B C23B . 1.506(13) ?
C20B C22B . 1.520(13) ?
C20B C21B . 1.535(13) ?
C20B H20B . 1.0 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C23B C25B . 1.514(13) ?
C23B C24B . 1.527(14) ?
C23B H23B . 1.0 ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?
C26B C27B . 1.378(12) ?
C26B C31B . 1.417(12) ?
C27B C28B . 1.390(13) ?
C27B C32B . 1.524(13) ?
C28B C29B . 1.390(15) ?
C28B H28B . 0.95 ?
C29B C30B . 1.369(15) ?
C29B H29B . 0.95 ?
C30B C31B . 1.393(13) ?
C30B H30B . 0.95 ?
C31B C35B . 1.515(13) ?
C32B C33B . 1.519(13) ?
C32B C34B . 1.540(13) ?
C32B H32B . 1.0 ?
C33B H33D . 0.98 ?
C33B H33E . 0.98 ?
C33B H33F . 0.98 ?
C34B H34D . 0.98 ?
C34B H34E . 0.98 ?
C34B H34F . 0.98 ?
C35B C37B . 1.525(15) ?
C35B C36B . 1.541(14) ?
C35B H35B . 1.0 ?
C36B H36D . 0.98 ?
C36B H36E . 0.98 ?
C36B H36F . 0.98 ?
C37B H37D . 0.98 ?
C37B H37E . 0.98 ?
C37B H37F . 0.98 ?
C38B C39B . 1.371(12) ?
C38B C43B . 1.384(13) ?
C39B C40B . 1.406(13) ?
C39B H39B . 0.95 ?
C40B C41B . 1.355(14) ?
C40B H40B . 0.95 ?
C41B C42B . 1.381(14) ?
C42B C43B . 1.384(14) ?
C42B H42B . 0.95 ?
C43B H43B . 0.95 ?
C45B H45D . 0.98 ?
C45B H45E . 0.98 ?
C45B H45F . 0.98 ?
O1N C2N . 1.259(16) ?
N3N C2N . 1.27(2) ?
N3N C4N . 1.46(2) ?
N3N C5N . 1.49(2) ?
C2N H2N . 0.95 ?
C4N H4NA . 0.98 ?
C4N H4NB . 0.98 ?
C4N H4NC . 0.98 ?
C5N H5NA . 0.98 ?
C5N H5NB . 0.98 ?
C5N H5NC . 0.98 ?
Au1C C38C . 1.985(9) ?
Au1C C10C . 1.991(8) ?
Au1C N3C . 2.162(7) ?
Au1C Cl2C . 2.306(2) ?
O44C C41C . 1.364(10) ?
O44C C45C . 1.433(13) ?
N3C C4C . 1.322(10) ?
N3C C8C . 1.368(10) ?
N11C N12C . 1.342(9) ?
N11C C10C . 1.357(10) ?
N11C C14C . 1.456(10) ?
N12C N13C . 1.336(9) ?
N13C C9C . 1.345(9) ?
N13C C26C . 1.451(10) ?
C4C C5C . 1.385(13) ?
C4C H4C . 0.95 ?
C5C C6C . 1.373(13) ?
C5C H5C . 0.95 ?
C6C C7C . 1.375(12) ?
C6C H6C . 0.95 ?
C7C C8C . 1.388(12) ?
C7C H7C . 0.95 ?
C8C C9C . 1.466(10) ?
C9C C10C . 1.373(10) ?
C14C C19C . 1.385(12) ?
C14C C15C . 1.405(12) ?
C15C C16C . 1.397(12) ?
C15C C20C . 1.498(13) ?
C16C C17C . 1.371(14) ?
C16C H16C . 0.95 ?
C17C C18C . 1.379(14) ?
C17C H17C . 0.95 ?
C18C C19C . 1.396(12) ?
C18C H18C . 0.95 ?
C19C C23C . 1.517(12) ?
C20C C21C . 1.506(14) ?
C20C C22C . 1.527(13) ?
C20C H20C . 1.0 ?
C21C H21G . 0.98 ?
C21C H21H . 0.98 ?
C21C H21I . 0.98 ?
C22C H22G . 0.98 ?
C22C H22H . 0.98 ?
C22C H22I . 0.98 ?
C23C C24C . 1.527(12) ?
C23C C25C . 1.529(12) ?
C23C H23C . 1.0 ?
C24C H24G . 0.98 ?
C24C H24H . 0.98 ?
C24C H24I . 0.98 ?
C25C H25G . 0.98 ?
C25C H25H . 0.98 ?
C25C H25I . 0.98 ?
C26C C31C . 1.373(12) ?
C26C C27C . 1.406(12) ?
C27C C28C . 1.385(12) ?
C27C C32C . 1.506(12) ?
C28C C29C . 1.363(14) ?
C28C H28C . 0.95 ?
C29C C30C . 1.376(14) ?
C29C H29C . 0.95 ?
C30C C31C . 1.399(11) ?
C30C H30C . 0.95 ?
C31C C35C . 1.522(12) ?
C32C C34C . 1.532(14) ?
C32C C33C . 1.533(13) ?
C32C H32C . 1.0 ?
C33C H33G . 0.98 ?
C33C H33H . 0.98 ?
C33C H33I . 0.98 ?
C34C H34G . 0.98 ?
C34C H34H . 0.98 ?
C34C H34I . 0.98 ?
C35C C37C . 1.516(12) ?
C35C C36C . 1.535(12) ?
C35C H35C . 1.0 ?
C36C H36G . 0.98 ?
C36C H36H . 0.98 ?
C36C H36I . 0.98 ?
C37C H37G . 0.98 ?
C37C H37H . 0.98 ?
C37C H37I . 0.98 ?
C38C C43C . 1.383(12) ?
C38C C39C . 1.406(11) ?
C39C C40C . 1.380(13) ?
C39C H39C . 0.95 ?
C40C C41C . 1.378(13) ?
C40C H40C . 0.95 ?
C41C C42C . 1.397(12) ?
C42C C43C . 1.391(12) ?
C42C H42C . 0.95 ?
C43C H43C . 0.95 ?
C45C H45G . 0.98 ?
C45C H45H . 0.98 ?
C45C H45I . 0.98 ?
O1J C2J . 1.188(13) ?
N3J C2J . 1.335(14) ?
N3J C4J . 1.426(17) ?
N3J C5J . 1.456(17) ?
C2J H2J . 0.95 ?
C4J H4JA . 0.98 ?
C4J H4JB . 0.98 ?
C4J H4JC . 0.98 ?
C5J H5JA . 0.98 ?
C5J H5JB . 0.98 ?
C5J H5JC . 0.98 ?
O1K C2K . 1.221(16) ?
N3K C2K . 1.354(18) ?
N3K C5K . 1.472(18) ?
N3K C4K . 1.48(2) ?
C2K H2K . 0.95 ?
C4K H4KA . 0.98 ?
C4K H4KB . 0.98 ?
C4K H4KC . 0.98 ?
C5K H5KA . 0.98 ?
C5K H5KB . 0.98 ?
C5K H5KC . 0.98 ?
Au1A C10A . 2.014(10) ?
Au1A C38A . 2.025(10) ?
Au1A N3A . 2.168(8) ?
Au1A Cl2A . 2.313(3) ?
O44A C41A . 1.394(13) ?
O44A C45A . 1.420(14) ?
N3A C4A . 1.344(12) ?
N3A C8A . 1.386(13) ?
N11A N12A . 1.323(11) ?
N11A C10A . 1.345(12) ?
N11A C14A . 1.484(11) ?
N12A N13A . 1.317(10) ?
N13A C9A . 1.372(12) ?
N13A C26A . 1.462(12) ?
C4A C5A . 1.398(14) ?
C4A H4A . 0.95 ?
C5A C6A . 1.388(15) ?
C5A H5A . 0.95 ?
C6A C7A . 1.487(14) ?
C6A H6A . 0.95 ?
C7A C8A . 1.204(14) ?
C7A H7A . 0.95 ?
C8A C9A . 1.505(13) ?
C9A C10A . 1.374(13) ?
C14A C15A . 1.381(13) ?
C14A C19A . 1.396(13) ?
C15A C16A . 1.387(13) ?
C15A C20A . 1.520(13) ?
C16A C17A . 1.378(15) ?
C16A H16A . 0.95 ?
C17A C18A . 1.365(16) ?
C17A H17A . 0.95 ?
C18A C19A . 1.380(14) ?
C18A H18A . 0.95 ?
C19A C23A . 1.536(15) ?
C20A C22A . 1.522(14) ?
C20A C21A . 1.528(14) ?
C20A H20A . 1.0 ?
C21A H21J . 0.98 ?
C21A H21K . 0.98 ?
C21A H21L . 0.98 ?
C22A H22J . 0.98 ?
C22A H22K . 0.98 ?
C22A H22L . 0.98 ?
C23A C25A . 1.496(16) ?
C23A C24A . 1.518(18) ?
C23A H23A . 1.0 ?
C24A H24J . 0.98 ?
C24A H24K . 0.98 ?
C24A H24L . 0.98 ?
C25A H25J . 0.98 ?
C25A H25K . 0.98 ?
C25A H25L . 0.98 ?
C26A C27A . 1.388(14) ?
C26A C31A . 1.412(13) ?
C27A C28A . 1.410(13) ?
C27A C32A . 1.523(13) ?
C28A C29A . 1.383(14) ?
C28A H28A . 0.95 ?
C29A C30A . 1.381(15) ?
C29A H29A . 0.95 ?
C30A C31A . 1.373(14) ?
C30A H30A . 0.95 ?
C31A C35A . 1.517(14) ?
C32A C33A . 1.497(15) ?
C32A C34A . 1.566(16) ?
C32A H32A . 1.0 ?
C33A H33J . 0.98 ?
C33A H33K . 0.98 ?
C33A H33L . 0.98 ?
C34A H34J . 0.98 ?
C34A H34K . 0.98 ?
C34A H34L . 0.98 ?
C35A C37A . 1.520(14) ?
C35A C36A . 1.526(14) ?
C35A H35A . 1.0 ?
C36A H36J . 0.98 ?
C36A H36K . 0.98 ?
C36A H36L . 0.98 ?
C37A H37J . 0.98 ?
C37A H37K . 0.98 ?
C37A H37L . 0.98 ?
C38A C43A . 1.374(16) ?
C38A C39A . 1.376(15) ?
C39A C40A . 1.413(15) ?
C39A H39A . 0.95 ?
C40A C41A . 1.378(16) ?
C40A H40A . 0.95 ?
C41A C42A . 1.360(17) ?
C42A C43A . 1.397(17) ?
C42A H42A . 0.95 ?
C43A H43A . 0.95 ?
C45A H45J . 0.98 ?
C45A H45K . 0.98 ?
C45A H45L . 0.98 ?
F2U B1U . 1.372(15) ?
F3U B1U . 1.377(14) ?
F4U B1U . 1.340(14) ?
F5U B1U . 1.403(15) ?
F2T B1T . 1.364(12) ?
F3T B1T . 1.377(12) ?
F4T B1T . 1.355(11) ?
F5T B1T . 1.426(13) ?
F2S B1S . 1.416(12) ?
F3S B1S . 1.395(13) ?
F4S B1S . 1.374(12) ?
F5S B1S . 1.379(12) ?
F2R B1R . 1.362(17) ?
F3R B1R . 1.308(17) ?
F4R B1R . 1.36(2) ?
F5R B1R . 1.41(2) ?
O1M C2M . 1.227(14) ?
N3M C2M . 1.331(15) ?
N3M C5M . 1.444(16) ?
N3M C4M . 1.453(14) ?
C2M H2M . 0.95 ?
C4M H4MA . 0.98 ?
C4M H4MB . 0.98 ?
C4M H4MC . 0.98 ?
C5M H5MA . 0.98 ?
C5M H5MB . 0.98 ?
C5M H5MC . 0.98 ?
N3L C4' . 1.24(5) ?
N3L C4L . 1.32(4) ?
N3L C2L . 1.32(2) ?
N3L C2' . 1.350(5) ?
N3L C5' . 1.47(3) ?
N3L C5L . 1.51(3) ?
O1L C2L . 1.37(3) ?
C2L H2L . 0.95 ?
C4L H4LA . 0.98 ?
C4L H4LB . 0.98 ?
C4L H4LC . 0.98 ?
C5L H5LA . 0.98 ?
C5L H5LB . 0.98 ?
C5L H5LC . 0.98 ?
O1' C2' . 1.220(5) ?
C2' H2' . 0.95 ?
C4' H4'A . 0.98 ?
C4' H4'B . 0.98 ?
C4' H4'C . 0.98 ?
C5' H5'A . 0.98 ?
C5' H5'B . 0.98 ?
C5' H5'C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C38 Au1 C10 . . 95.5(3) ?
C38 Au1 N3 . . 174.5(3) ?
C10 Au1 N3 . . 80.3(3) ?
C38 Au1 Cl2 . . 89.4(2) ?
C10 Au1 Cl2 . . 175.0(2) ?
N3 Au1 Cl2 . . 94.89(18) ?
C41 O44 C45 . . 116.7(7) ?
C4 N3 C8 . . 118.5(7) ?
C4 N3 Au1 . . 126.5(5) ?
C8 N3 Au1 . . 115.0(5) ?
N12 N11 C10 . . 113.7(6) ?
N12 N11 C26 . . 116.6(6) ?
C10 N11 C26 . . 129.5(6) ?
N13 N12 N11 . . 104.0(6) ?
N12 N13 C9 . . 111.5(6) ?
N12 N13 C14 . . 118.8(6) ?
C9 N13 C14 . . 129.6(6) ?
N3 C4 C5 . . 121.4(8) ?
N3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.7(8) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C5 C6 C7 . . 119.4(8) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C8 C7 C6 . . 118.3(8) ?
C8 C7 H7 . . 120.8 ?
C6 C7 H7 . . 120.8 ?
N3 C8 C7 . . 122.7(7) ?
N3 C8 C9 . . 110.3(7) ?
C7 C8 C9 . . 127.0(7) ?
N13 C9 C10 . . 106.6(7) ?
N13 C9 C8 . . 130.8(7) ?
C10 C9 C8 . . 122.5(7) ?
N11 C10 C9 . . 104.2(6) ?
N11 C10 Au1 . . 144.1(6) ?
C9 C10 Au1 . . 111.7(5) ?
C15 C14 C19 . . 124.8(7) ?
C15 C14 N13 . . 116.7(7) ?
C19 C14 N13 . . 118.5(7) ?
C14 C15 C16 . . 115.7(8) ?
C14 C15 C20 . . 122.8(7) ?
C16 C15 C20 . . 121.4(7) ?
C17 C16 C15 . . 121.1(8) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C16 C17 C18 . . 121.4(8) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C17 C18 C19 . . 120.4(8) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C18 C19 C14 . . 116.5(8) ?
C18 C19 C23 . . 119.8(8) ?
C14 C19 C23 . . 123.7(7) ?
C22 C20 C15 . . 114.2(8) ?
C22 C20 C21 . . 111.2(8) ?
C15 C20 C21 . . 108.9(7) ?
C22 C20 H20 . . 107.4 ?
C15 C20 H20 . . 107.4 ?
C21 C20 H20 . . 107.4 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C19 C23 C25 . . 112.5(7) ?
C19 C23 C24 . . 109.9(7) ?
C25 C23 C24 . . 110.6(7) ?
C19 C23 H23 . . 107.9 ?
C25 C23 H23 . . 107.9 ?
C24 C23 H23 . . 107.9 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C31 C26 C27 . . 124.7(7) ?
C31 C26 N11 . . 116.8(7) ?
C27 C26 N11 . . 118.4(7) ?
C28 C27 C26 . . 115.6(8) ?
C28 C27 C32 . . 122.5(8) ?
C26 C27 C32 . . 121.9(7) ?
C29 C28 C27 . . 122.4(8) ?
C29 C28 H28 . . 118.8 ?
C27 C28 H28 . . 118.8 ?
C28 C29 C30 . . 120.0(8) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C29 C30 C31 . . 121.4(8) ?
C29 C30 H30 . . 119.3 ?
C31 C30 H30 . . 119.3 ?
C30 C31 C26 . . 115.8(8) ?
C30 C31 C35 . . 119.7(8) ?
C26 C31 C35 . . 124.5(7) ?
C27 C32 C34 . . 113.4(7) ?
C27 C32 C33 . . 111.3(7) ?
C34 C32 C33 . . 108.7(7) ?
C27 C32 H32 . . 107.8 ?
C34 C32 H32 . . 107.8 ?
C33 C32 H32 . . 107.8 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C37 C35 C31 . . 112.6(7) ?
C37 C35 C36 . . 109.0(8) ?
C31 C35 C36 . . 109.0(8) ?
C37 C35 H35 . . 108.7 ?
C31 C35 H35 . . 108.7 ?
C36 C35 H35 . . 108.7 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C43 . . 119.9(8) ?
C39 C38 Au1 . . 119.3(6) ?
C43 C38 Au1 . . 120.8(6) ?
C38 C39 C40 . . 120.2(8) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C41 C40 C39 . . 119.3(8) ?
C41 C40 H40 . . 120.4 ?
C39 C40 H40 . . 120.4 ?
O44 C41 C40 . . 124.3(8) ?
O44 C41 C42 . . 115.8(8) ?
C40 C41 C42 . . 119.9(8) ?
C43 C42 C41 . . 120.3(8) ?
C43 C42 H42 . . 119.8 ?
C41 C42 H42 . . 119.8 ?
C42 C43 C38 . . 120.2(8) ?
C42 C43 H43 . . 119.9 ?
C38 C43 H43 . . 119.9 ?
O44 C45 H45A . . 109.5 ?
O44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
O44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C10B Au1B C38B . . 97.0(3) ?
C10B Au1B N3B . . 79.4(3) ?
C38B Au1B N3B . . 174.9(3) ?
C10B Au1B Cl2B . . 172.3(2) ?
C38B Au1B Cl2B . . 90.5(2) ?
N3B Au1B Cl2B . . 93.00(19) ?
C41B O44B C45B . . 117.2(8) ?
C4B N3B C8B . . 118.8(8) ?
C4B N3B Au1B . . 125.8(6) ?
C8B N3B Au1B . . 115.4(6) ?
N12B N11B C10B . . 112.8(6) ?
N12B N11B C14B . . 117.9(6) ?
C10B N11B C14B . . 128.8(7) ?
N13B N12B N11B . . 104.7(6) ?
N12B N13B C9B . . 111.3(7) ?
N12B N13B C26B . . 117.9(6) ?
C9B N13B C26B . . 130.6(7) ?
N3B C4B C5B . . 122.0(9) ?
N3B C4B H4B . . 119.0 ?
C5B C4B H4B . . 119.0 ?
C4B C5B C6B . . 119.3(9) ?
C4B C5B H5B . . 120.4 ?
C6B C5B H5B . . 120.4 ?
C5B C6B C7B . . 119.5(9) ?
C5B C6B H6B . . 120.2 ?
C7B C6B H6B . . 120.2 ?
C8B C7B C6B . . 118.0(9) ?
C8B C7B H7B . . 121.0 ?
C6B C7B H7B . . 121.0 ?
N3B C8B C7B . . 122.3(8) ?
N3B C8B C9B . . 109.9(7) ?
C7B C8B C9B . . 127.8(8) ?
N13B C9B C10B . . 106.5(7) ?
N13B C9B C8B . . 131.0(8) ?
C10B C9B C8B . . 122.3(7) ?
N11B C10B C9B . . 104.6(7) ?
N11B C10B Au1B . . 142.5(6) ?
C9B C10B Au1B . . 112.8(6) ?
C15B C14B C19B . . 126.3(8) ?
C15B C14B N11B . . 119.0(7) ?
C19B C14B N11B . . 114.7(7) ?
C14B C15B C16B . . 116.1(8) ?
C14B C15B C20B . . 123.0(8) ?
C16B C15B C20B . . 120.8(8) ?
C17B C16B C15B . . 120.4(9) ?
C17B C16B H16B . . 119.8 ?
C15B C16B H16B . . 119.8 ?
C18B C17B C16B . . 121.3(9) ?
C18B C17B H17B . . 119.3 ?
C16B C17B H17B . . 119.3 ?
C17B C18B C19B . . 121.0(9) ?
C17B C18B H18B . . 119.5 ?
C19B C18B H18B . . 119.5 ?
C18B C19B C14B . . 114.9(8) ?
C18B C19B C23B . . 121.1(8) ?
C14B C19B C23B . . 123.8(8) ?
C22B C20B C15B . . 114.3(8) ?
C22B C20B C21B . . 109.4(8) ?
C15B C20B C21B . . 109.4(7) ?
C22B C20B H20B . . 107.8 ?
C15B C20B H20B . . 107.8 ?
C21B C20B H20B . . 107.8 ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C20B C22B H22D . . 109.5 ?
C20B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C20B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C19B C23B C25B . . 111.6(8) ?
C19B C23B C24B . . 113.3(9) ?
C25B C23B C24B . . 109.1(10) ?
C19B C23B H23B . . 107.5 ?
C25B C23B H23B . . 107.5 ?
C24B C23B H23B . . 107.5 ?
C23B C24B H24D . . 109.5 ?
C23B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C23B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C23B C25B H25D . . 109.5 ?
C23B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
C23B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
C27B C26B C31B . . 124.9(8) ?
C27B C26B N13B . . 117.9(8) ?
C31B C26B N13B . . 117.2(8) ?
C26B C27B C28B . . 116.7(9) ?
C26B C27B C32B . . 122.3(8) ?
C28B C27B C32B . . 121.0(9) ?
C29B C28B C27B . . 120.4(9) ?
C29B C28B H28B . . 119.8 ?
C27B C28B H28B . . 119.8 ?
C30B C29B C28B . . 121.1(9) ?
C30B C29B H29B . . 119.4 ?
C28B C29B H29B . . 119.4 ?
C29B C30B C31B . . 121.6(10) ?
C29B C30B H30B . . 119.2 ?
C31B C30B H30B . . 119.2 ?
C30B C31B C26B . . 115.1(9) ?
C30B C31B C35B . . 122.1(9) ?
C26B C31B C35B . . 122.8(8) ?
C33B C32B C27B . . 112.3(8) ?
C33B C32B C34B . . 111.5(8) ?
C27B C32B C34B . . 109.8(8) ?
C33B C32B H32B . . 107.7 ?
C27B C32B H32B . . 107.7 ?
C34B C32B H32B . . 107.7 ?
C32B C33B H33D . . 109.5 ?
C32B C33B H33E . . 109.5 ?
H33D C33B H33E . . 109.5 ?
C32B C33B H33F . . 109.5 ?
H33D C33B H33F . . 109.5 ?
H33E C33B H33F . . 109.5 ?
C32B C34B H34D . . 109.5 ?
C32B C34B H34E . . 109.5 ?
H34D C34B H34E . . 109.5 ?
C32B C34B H34F . . 109.5 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.5 ?
C31B C35B C37B . . 109.8(9) ?
C31B C35B C36B . . 111.0(8) ?
C37B C35B C36B . . 109.7(9) ?
C31B C35B H35B . . 108.8 ?
C37B C35B H35B . . 108.8 ?
C36B C35B H35B . . 108.8 ?
C35B C36B H36D . . 109.5 ?
C35B C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C35B C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
C35B C37B H37D . . 109.5 ?
C35B C37B H37E . . 109.5 ?
H37D C37B H37E . . 109.5 ?
C35B C37B H37F . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
C39B C38B C43B . . 120.5(8) ?
C39B C38B Au1B . . 120.9(7) ?
C43B C38B Au1B . . 118.5(6) ?
C38B C39B C40B . . 119.3(9) ?
C38B C39B H39B . . 120.4 ?
C40B C39B H39B . . 120.4 ?
C41B C40B C39B . . 120.4(8) ?
C41B C40B H40B . . 119.8 ?
C39B C40B H40B . . 119.8 ?
C40B C41B C42B . . 120.1(9) ?
C40B C41B O44B . . 125.5(9) ?
C42B C41B O44B . . 114.4(9) ?
C41B C42B C43B . . 120.4(9) ?
C41B C42B H42B . . 119.8 ?
C43B C42B H42B . . 119.8 ?
C42B C43B C38B . . 119.3(9) ?
C42B C43B H43B . . 120.3 ?
C38B C43B H43B . . 120.3 ?
O44B C45B H45D . . 109.5 ?
O44B C45B H45E . . 109.5 ?
H45D C45B H45E . . 109.5 ?
O44B C45B H45F . . 109.5 ?
H45D C45B H45F . . 109.5 ?
H45E C45B H45F . . 109.5 ?
C2N N3N C4N . . 125.3(19) ?
C2N N3N C5N . . 122.9(15) ?
C4N N3N C5N . . 110.8(16) ?
O1N C2N N3N . . 126.4(18) ?
O1N C2N H2N . . 116.8 ?
N3N C2N H2N . . 116.8 ?
N3N C4N H4NA . . 109.5 ?
N3N C4N H4NB . . 109.5 ?
H4NA C4N H4NB . . 109.5 ?
N3N C4N H4NC . . 109.5 ?
H4NA C4N H4NC . . 109.5 ?
H4NB C4N H4NC . . 109.5 ?
N3N C5N H5NA . . 109.5 ?
N3N C5N H5NB . . 109.5 ?
H5NA C5N H5NB . . 109.5 ?
N3N C5N H5NC . . 109.5 ?
H5NA C5N H5NC . . 109.5 ?
H5NB C5N H5NC . . 109.5 ?
C38C Au1C C10C . . 95.9(3) ?
C38C Au1C N3C . . 175.6(3) ?
C10C Au1C N3C . . 80.1(3) ?
C38C Au1C Cl2C . . 89.4(2) ?
C10C Au1C Cl2C . . 174.2(2) ?
N3C Au1C Cl2C . . 94.66(18) ?
C41C O44C C45C . . 117.8(8) ?
C4C N3C C8C . . 119.8(7) ?
C4C N3C Au1C . . 126.1(6) ?
C8C N3C Au1C . . 114.1(5) ?
N12C N11C C10C . . 112.8(6) ?
N12C N11C C14C . . 115.9(6) ?
C10C N11C C14C . . 131.3(6) ?
N13C N12C N11C . . 104.1(6) ?
N12C N13C C9C . . 111.4(6) ?
N12C N13C C26C . . 120.6(6) ?
C9C N13C C26C . . 128.0(6) ?
N3C C4C C5C . . 121.5(8) ?
N3C C4C H4C . . 119.2 ?
C5C C4C H4C . . 119.2 ?
C6C C5C C4C . . 119.2(8) ?
C6C C5C H5C . . 120.4 ?
C4C C5C H5C . . 120.4 ?
C5C C6C C7C . . 120.0(9) ?
C5C C6C H6C . . 120.0 ?
C7C C6C H6C . . 120.0 ?
C6C C7C C8C . . 118.6(8) ?
C6C C7C H7C . . 120.7 ?
C8C C7C H7C . . 120.7 ?
N3C C8C C7C . . 120.8(7) ?
N3C C8C C9C . . 110.6(7) ?
C7C C8C C9C . . 128.6(7) ?
N13C C9C C10C . . 107.6(7) ?
N13C C9C C8C . . 130.5(7) ?
C10C C9C C8C . . 121.9(7) ?
N11C C10C C9C . . 104.1(6) ?
N11C C10C Au1C . . 142.6(5) ?
C9C C10C Au1C . . 113.4(5) ?
C19C C14C C15C . . 125.3(8) ?
C19C C14C N11C . . 118.2(7) ?
C15C C14C N11C . . 116.5(7) ?
C16C C15C C14C . . 114.8(8) ?
C16C C15C C20C . . 120.8(8) ?
C14C C15C C20C . . 124.3(7) ?
C17C C16C C15C . . 122.1(9) ?
C17C C16C H16C . . 119.0 ?
C15C C16C H16C . . 119.0 ?
C16C C17C C18C . . 120.7(8) ?
C16C C17C H17C . . 119.6 ?
C18C C17C H17C . . 119.6 ?
C17C C18C C19C . . 120.8(9) ?
C17C C18C H18C . . 119.6 ?
C19C C18C H18C . . 119.6 ?
C14C C19C C18C . . 116.3(8) ?
C14C C19C C23C . . 122.5(7) ?
C18C C19C C23C . . 121.1(8) ?
C15C C20C C21C . . 110.4(8) ?
C15C C20C C22C . . 113.7(8) ?
C21C C20C C22C . . 110.3(9) ?
C15C C20C H20C . . 107.4 ?
C21C C20C H20C . . 107.4 ?
C22C C20C H20C . . 107.4 ?
C20C C21C H21G . . 109.5 ?
C20C C21C H21H . . 109.5 ?
H21G C21C H21H . . 109.5 ?
C20C C21C H21I . . 109.5 ?
H21G C21C H21I . . 109.5 ?
H21H C21C H21I . . 109.5 ?
C20C C22C H22G . . 109.5 ?
C20C C22C H22H . . 109.5 ?
H22G C22C H22H . . 109.5 ?
C20C C22C H22I . . 109.5 ?
H22G C22C H22I . . 109.5 ?
H22H C22C H22I . . 109.5 ?
C19C C23C C24C . . 113.4(7) ?
C19C C23C C25C . . 110.4(7) ?
C24C C23C C25C . . 110.2(7) ?
C19C C23C H23C . . 107.5 ?
C24C C23C H23C . . 107.5 ?
C25C C23C H23C . . 107.5 ?
C23C C24C H24G . . 109.5 ?
C23C C24C H24H . . 109.5 ?
H24G C24C H24H . . 109.5 ?
C23C C24C H24I . . 109.5 ?
H24G C24C H24I . . 109.5 ?
H24H C24C H24I . . 109.5 ?
C23C C25C H25G . . 109.5 ?
C23C C25C H25H . . 109.5 ?
H25G C25C H25H . . 109.5 ?
C23C C25C H25I . . 109.5 ?
H25G C25C H25I . . 109.5 ?
H25H C25C H25I . . 109.5 ?
C31C C26C C27C . . 125.5(7) ?
C31C C26C N13C . . 117.4(7) ?
C27C C26C N13C . . 116.9(7) ?
C28C C27C C26C . . 114.9(8) ?
C28C C27C C32C . . 121.7(8) ?
C26C C27C C32C . . 123.3(7) ?
C29C C28C C27C . . 122.1(9) ?
C29C C28C H28C . . 118.9 ?
C27C C28C H28C . . 118.9 ?
C28C C29C C30C . . 120.7(8) ?
C28C C29C H29C . . 119.6 ?
C30C C29C H29C . . 119.6 ?
C29C C30C C31C . . 120.9(9) ?
C29C C30C H30C . . 119.6 ?
C31C C30C H30C . . 119.6 ?
C26C C31C C30C . . 115.8(8) ?
C26C C31C C35C . . 123.6(7) ?
C30C C31C C35C . . 120.6(8) ?
C27C C32C C34C . . 113.5(8) ?
C27C C32C C33C . . 108.1(8) ?
C34C C32C C33C . . 110.0(9) ?
C27C C32C H32C . . 108.4 ?
C34C C32C H32C . . 108.4 ?
C33C C32C H32C . . 108.4 ?
C32C C33C H33G . . 109.5 ?
C32C C33C H33H . . 109.5 ?
H33G C33C H33H . . 109.5 ?
C32C C33C H33I . . 109.5 ?
H33G C33C H33I . . 109.5 ?
H33H C33C H33I . . 109.5 ?
C32C C34C H34G . . 109.5 ?
C32C C34C H34H . . 109.5 ?
H34G C34C H34H . . 109.5 ?
C32C C34C H34I . . 109.5 ?
H34G C34C H34I . . 109.5 ?
H34H C34C H34I . . 109.5 ?
C37C C35C C31C . . 111.0(7) ?
C37C C35C C36C . . 111.4(8) ?
C31C C35C C36C . . 111.7(7) ?
C37C C35C H35C . . 107.5 ?
C31C C35C H35C . . 107.5 ?
C36C C35C H35C . . 107.5 ?
C35C C36C H36G . . 109.5 ?
C35C C36C H36H . . 109.5 ?
H36G C36C H36H . . 109.5 ?
C35C C36C H36I . . 109.5 ?
H36G C36C H36I . . 109.5 ?
H36H C36C H36I . . 109.5 ?
C35C C37C H37G . . 109.5 ?
C35C C37C H37H . . 109.5 ?
H37G C37C H37H . . 109.5 ?
C35C C37C H37I . . 109.5 ?
H37G C37C H37I . . 109.5 ?
H37H C37C H37I . . 109.5 ?
C43C C38C C39C . . 119.1(8) ?
C43C C38C Au1C . . 120.0(6) ?
C39C C38C Au1C . . 120.9(7) ?
C40C C39C C38C . . 120.7(8) ?
C40C C39C H39C . . 119.7 ?
C38C C39C H39C . . 119.7 ?
C41C C40C C39C . . 119.7(8) ?
C41C C40C H40C . . 120.2 ?
C39C C40C H40C . . 120.2 ?
O44C C41C C40C . . 115.3(8) ?
O44C C41C C42C . . 124.0(8) ?
C40C C41C C42C . . 120.7(8) ?
C43C C42C C41C . . 119.4(8) ?
C43C C42C H42C . . 120.3 ?
C41C C42C H42C . . 120.3 ?
C38C C43C C42C . . 120.5(8) ?
C38C C43C H43C . . 119.7 ?
C42C C43C H43C . . 119.7 ?
O44C C45C H45G . . 109.5 ?
O44C C45C H45H . . 109.5 ?
H45G C45C H45H . . 109.5 ?
O44C C45C H45I . . 109.5 ?
H45G C45C H45I . . 109.5 ?
H45H C45C H45I . . 109.5 ?
C2J N3J C4J . . 121.1(11) ?
C2J N3J C5J . . 121.4(12) ?
C4J N3J C5J . . 117.5(12) ?
O1J C2J N3J . . 125.5(12) ?
O1J C2J H2J . . 117.3 ?
N3J C2J H2J . . 117.3 ?
N3J C4J H4JA . . 109.5 ?
N3J C4J H4JB . . 109.5 ?
H4JA C4J H4JB . . 109.5 ?
N3J C4J H4JC . . 109.5 ?
H4JA C4J H4JC . . 109.5 ?
H4JB C4J H4JC . . 109.5 ?
N3J C5J H5JA . . 109.5 ?
N3J C5J H5JB . . 109.5 ?
H5JA C5J H5JB . . 109.5 ?
N3J C5J H5JC . . 109.5 ?
H5JA C5J H5JC . . 109.5 ?
H5JB C5J H5JC . . 109.5 ?
C2K N3K C5K . . 121.3(12) ?
C2K N3K C4K . . 118.8(12) ?
C5K N3K C4K . . 119.9(12) ?
O1K C2K N3K . . 126.0(15) ?
O1K C2K H2K . . 117.0 ?
N3K C2K H2K . . 117.0 ?
N3K C4K H4KA . . 109.5 ?
N3K C4K H4KB . . 109.5 ?
H4KA C4K H4KB . . 109.5 ?
N3K C4K H4KC . . 109.5 ?
H4KA C4K H4KC . . 109.5 ?
H4KB C4K H4KC . . 109.5 ?
N3K C5K H5KA . . 109.5 ?
N3K C5K H5KB . . 109.5 ?
H5KA C5K H5KB . . 109.5 ?
N3K C5K H5KC . . 109.5 ?
H5KA C5K H5KC . . 109.5 ?
H5KB C5K H5KC . . 109.5 ?
C10A Au1A C38A . . 98.1(4) ?
C10A Au1A N3A . . 79.0(3) ?
C38A Au1A N3A . . 175.1(4) ?
C10A Au1A Cl2A . . 172.4(3) ?
C38A Au1A Cl2A . . 87.5(3) ?
N3A Au1A Cl2A . . 95.8(2) ?
C41A O44A C45A . . 118.6(10) ?
C4A N3A C8A . . 116.8(9) ?
C4A N3A Au1A . . 124.9(7) ?
C8A N3A Au1A . . 118.1(6) ?
N12A N11A C10A . . 114.3(7) ?
N12A N11A C14A . . 117.1(7) ?
C10A N11A C14A . . 128.2(8) ?
N13A N12A N11A . . 104.4(7) ?
N12A N13A C9A . . 110.9(7) ?
N12A N13A C26A . . 116.0(7) ?
C9A N13A C26A . . 132.9(7) ?
N3A C4A C5A . . 121.0(9) ?
N3A C4A H4A . . 119.5 ?
C5A C4A H4A . . 119.5 ?
C6A C5A C4A . . 118.4(10) ?
C6A C5A H5A . . 120.8 ?
C4A C5A H5A . . 120.8 ?
C5A C6A C7A . . 118.1(10) ?
C5A C6A H6A . . 121.0 ?
C7A C6A H6A . . 121.0 ?
C8A C7A C6A . . 117.0(9) ?
C8A C7A H7A . . 121.5 ?
C6A C7A H7A . . 121.5 ?
C7A C8A N3A . . 128.5(9) ?
C7A C8A C9A . . 126.2(10) ?
N3A C8A C9A . . 105.3(9) ?
N13A C9A C10A . . 106.9(8) ?
N13A C9A C8A . . 128.2(9) ?
C10A C9A C8A . . 124.8(9) ?
N11A C10A C9A . . 103.5(8) ?
N11A C10A Au1A . . 143.4(7) ?
C9A C10A Au1A . . 112.7(7) ?
C15A C14A C19A . . 125.9(9) ?
C15A C14A N11A . . 118.1(8) ?
C19A C14A N11A . . 115.9(8) ?
C14A C15A C16A . . 115.5(9) ?
C14A C15A C20A . . 122.8(8) ?
C16A C15A C20A . . 121.6(9) ?
C17A C16A C15A . . 120.6(10) ?
C17A C16A H16A . . 119.7 ?
C15A C16A H16A . . 119.7 ?
C18A C17A C16A . . 121.6(9) ?
C18A C17A H17A . . 119.2 ?
C16A C17A H17A . . 119.2 ?
C17A C18A C19A . . 121.0(10) ?
C17A C18A H18A . . 119.5 ?
C19A C18A H18A . . 119.5 ?
C18A C19A C14A . . 115.3(10) ?
C18A C19A C23A . . 121.3(9) ?
C14A C19A C23A . . 123.3(9) ?
C15A C20A C22A . . 113.6(8) ?
C15A C20A C21A . . 109.4(8) ?
C22A C20A C21A . . 110.2(9) ?
C15A C20A H20A . . 107.8 ?
C22A C20A H20A . . 107.8 ?
C21A C20A H20A . . 107.8 ?
C20A C21A H21J . . 109.5 ?
C20A C21A H21K . . 109.5 ?
H21J C21A H21K . . 109.5 ?
C20A C21A H21L . . 109.5 ?
H21J C21A H21L . . 109.5 ?
H21K C21A H21L . . 109.5 ?
C20A C22A H22J . . 109.5 ?
C20A C22A H22K . . 109.5 ?
H22J C22A H22K . . 109.5 ?
C20A C22A H22L . . 109.5 ?
H22J C22A H22L . . 109.5 ?
H22K C22A H22L . . 109.5 ?
C25A C23A C24A . . 111.8(11) ?
C25A C23A C19A . . 112.5(10) ?
C24A C23A C19A . . 111.3(11) ?
C25A C23A H23A . . 106.9 ?
C24A C23A H23A . . 106.9 ?
C19A C23A H23A . . 106.9 ?
C23A C24A H24J . . 109.5 ?
C23A C24A H24K . . 109.5 ?
H24J C24A H24K . . 109.5 ?
C23A C24A H24L . . 109.5 ?
H24J C24A H24L . . 109.5 ?
H24K C24A H24L . . 109.5 ?
C23A C25A H25J . . 109.5 ?
C23A C25A H25K . . 109.5 ?
H25J C25A H25K . . 109.5 ?
C23A C25A H25L . . 109.5 ?
H25J C25A H25L . . 109.5 ?
H25K C25A H25L . . 109.5 ?
C27A C26A C31A . . 124.2(9) ?
C27A C26A N13A . . 118.7(8) ?
C31A C26A N13A . . 117.0(9) ?
C26A C27A C28A . . 116.7(9) ?
C26A C27A C32A . . 123.5(9) ?
C28A C27A C32A . . 119.8(9) ?
C29A C28A C27A . . 119.9(9) ?
C29A C28A H28A . . 120.0 ?
C27A C28A H28A . . 120.0 ?
C30A C29A C28A . . 121.3(9) ?
C30A C29A H29A . . 119.4 ?
C28A C29A H29A . . 119.4 ?
C31A C30A C29A . . 121.5(9) ?
C31A C30A H30A . . 119.2 ?
C29A C30A H30A . . 119.2 ?
C30A C31A C26A . . 116.3(10) ?
C30A C31A C35A . . 120.9(9) ?
C26A C31A C35A . . 122.8(9) ?
C33A C32A C27A . . 111.4(9) ?
C33A C32A C34A . . 110.7(10) ?
C27A C32A C34A . . 109.4(9) ?
C33A C32A H32A . . 108.4 ?
C27A C32A H32A . . 108.4 ?
C34A C32A H32A . . 108.4 ?
C32A C33A H33J . . 109.5 ?
C32A C33A H33K . . 109.5 ?
H33J C33A H33K . . 109.5 ?
C32A C33A H33L . . 109.5 ?
H33J C33A H33L . . 109.5 ?
H33K C33A H33L . . 109.5 ?
C32A C34A H34J . . 109.5 ?
C32A C34A H34K . . 109.5 ?
H34J C34A H34K . . 109.5 ?
C32A C34A H34L . . 109.5 ?
H34J C34A H34L . . 109.5 ?
H34K C34A H34L . . 109.5 ?
C31A C35A C37A . . 110.7(9) ?
C31A C35A C36A . . 110.9(9) ?
C37A C35A C36A . . 110.2(9) ?
C31A C35A H35A . . 108.3 ?
C37A C35A H35A . . 108.3 ?
C36A C35A H35A . . 108.3 ?
C35A C36A H36J . . 109.5 ?
C35A C36A H36K . . 109.5 ?
H36J C36A H36K . . 109.5 ?
C35A C36A H36L . . 109.5 ?
H36J C36A H36L . . 109.5 ?
H36K C36A H36L . . 109.5 ?
C35A C37A H37J . . 109.5 ?
C35A C37A H37K . . 109.5 ?
H37J C37A H37K . . 109.5 ?
C35A C37A H37L . . 109.5 ?
H37J C37A H37L . . 109.5 ?
H37K C37A H37L . . 109.5 ?
C43A C38A C39A . . 120.5(10) ?
C43A C38A Au1A . . 121.3(9) ?
C39A C38A Au1A . . 118.1(8) ?
C38A C39A C40A . . 119.4(10) ?
C38A C39A H39A . . 120.3 ?
C40A C39A H39A . . 120.3 ?
C41A C40A C39A . . 119.2(10) ?
C41A C40A H40A . . 120.4 ?
C39A C40A H40A . . 120.4 ?
C42A C41A C40A . . 121.1(11) ?
C42A C41A O44A . . 115.9(11) ?
C40A C41A O44A . . 123.0(11) ?
C41A C42A C43A . . 119.9(12) ?
C41A C42A H42A . . 120.1 ?
C43A C42A H42A . . 120.1 ?
C38A C43A C42A . . 119.9(12) ?
C38A C43A H43A . . 120.1 ?
C42A C43A H43A . . 120.1 ?
O44A C45A H45J . . 109.5 ?
O44A C45A H45K . . 109.5 ?
H45J C45A H45K . . 109.5 ?
O44A C45A H45L . . 109.5 ?
H45J C45A H45L . . 109.5 ?
H45K C45A H45L . . 109.5 ?
F4U B1U F2U . . 112.9(11) ?
F4U B1U F3U . . 112.5(9) ?
F2U B1U F3U . . 109.0(11) ?
F4U B1U F5U . . 107.0(11) ?
F2U B1U F5U . . 105.4(10) ?
F3U B1U F5U . . 109.7(11) ?
F4T B1T F2T . . 113.4(8) ?
F4T B1T F3T . . 112.6(9) ?
F2T B1T F3T . . 111.1(8) ?
F4T B1T F5T . . 106.4(8) ?
F2T B1T F5T . . 107.2(9) ?
F3T B1T F5T . . 105.6(8) ?
F4S B1S F5S . . 111.0(9) ?
F4S B1S F3S . . 110.9(9) ?
F5S B1S F3S . . 109.1(8) ?
F4S B1S F2S . . 109.7(8) ?
F5S B1S F2S . . 108.6(8) ?
F3S B1S F2S . . 107.5(8) ?
F3R B1R F2R . . 112.1(12) ?
F3R B1R F4R . . 110.3(17) ?
F2R B1R F4R . . 105.8(15) ?
F3R B1R F5R . . 113.1(17) ?
F2R B1R F5R . . 111.0(14) ?
F4R B1R F5R . . 104.0(11) ?
C2M N3M C5M . . 123.5(12) ?
C2M N3M C4M . . 120.4(10) ?
C5M N3M C4M . . 116.0(11) ?
O1M C2M N3M . . 126.9(13) ?
O1M C2M H2M . . 116.6 ?
N3M C2M H2M . . 116.6 ?
N3M C4M H4MA . . 109.5 ?
N3M C4M H4MB . . 109.5 ?
H4MA C4M H4MB . . 109.5 ?
N3M C4M H4MC . . 109.5 ?
H4MA C4M H4MC . . 109.5 ?
H4MB C4M H4MC . . 109.5 ?
N3M C5M H5MA . . 109.5 ?
N3M C5M H5MB . . 109.5 ?
H5MA C5M H5MB . . 109.5 ?
N3M C5M H5MC . . 109.5 ?
H5MA C5M H5MC . . 109.5 ?
H5MB C5M H5MC . . 109.5 ?
C4L N3L C2L . . 125.(2) ?
C4' N3L C2' . . 133.(3) ?
C4' N3L C5' . . 120.(3) ?
C2' N3L C5' . . 105.(2) ?
C4L N3L C5L . . 120.(2) ?
C2L N3L C5L . . 113.8(19) ?
N3L C2L O1L . . 111.(2) ?
N3L C2L H2L . . 124.5 ?
O1L C2L H2L . . 124.5 ?
N3L C4L H4LA . . 109.5 ?
N3L C4L H4LB . . 109.5 ?
H4LA C4L H4LB . . 109.5 ?
N3L C4L H4LC . . 109.5 ?
H4LA C4L H4LC . . 109.5 ?
H4LB C4L H4LC . . 109.5 ?
N3L C5L H5LA . . 109.5 ?
N3L C5L H5LB . . 109.5 ?
H5LA C5L H5LB . . 109.5 ?
N3L C5L H5LC . . 109.5 ?
H5LA C5L H5LC . . 109.5 ?
H5LB C5L H5LC . . 109.5 ?
O1' C2' N3L . . 126.(2) ?
O1' C2' H2' . . 116.8 ?
N3L C2' H2' . . 116.8 ?
N3L C4' H4'A . . 109.5 ?
N3L C4' H4'B . . 109.5 ?
H4'A C4' H4'B . . 109.5 ?
N3L C4' H4'C . . 109.5 ?
H4'A C4' H4'C . . 109.5 ?
H4'B C4' H4'C . . 109.5 ?
N3L C5' H5'A . . 109.5 ?
N3L C5' H5'B . . 109.5 ?
H5'A C5' H5'B . . 109.5 ?
N3L C5' H5'C . . 109.5 ?
H5'A C5' H5'C . . 109.5 ?
H5'B C5' H5'C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N11 N12 N13 . . . . -0.1(8) ?
C26 N11 N12 N13 . . . . -175.8(6) ?
N11 N12 N13 C9 . . . . 0.0(8) ?
N11 N12 N13 C14 . . . . 179.8(6) ?
C8 N3 C4 C5 . . . . 1.3(13) ?
Au1 N3 C4 C5 . . . . -178.8(7) ?
N3 C4 C5 C6 . . . . -1.2(15) ?
C4 C5 C6 C7 . . . . 0.4(15) ?
C5 C6 C7 C8 . . . . 0.3(14) ?
C4 N3 C8 C7 . . . . -0.7(12) ?
Au1 N3 C8 C7 . . . . 179.4(6) ?
C4 N3 C8 C9 . . . . 178.0(7) ?
Au1 N3 C8 C9 . . . . -1.9(8) ?
C6 C7 C8 N3 . . . . -0.1(13) ?
C6 C7 C8 C9 . . . . -178.6(8) ?
N12 N13 C9 C10 . . . . 0.1(9) ?
C14 N13 C9 C10 . . . . -179.6(7) ?
N12 N13 C9 C8 . . . . 176.1(8) ?
C14 N13 C9 C8 . . . . -3.6(14) ?
N3 C8 C9 N13 . . . . -176.2(8) ?
C7 C8 C9 N13 . . . . 2.4(15) ?
N3 C8 C9 C10 . . . . -0.8(11) ?
C7 C8 C9 C10 . . . . 177.8(8) ?
N12 N11 C10 C9 . . . . 0.2(9) ?
C26 N11 C10 C9 . . . . 175.2(7) ?
N12 N11 C10 Au1 . . . . -179.4(7) ?
C26 N11 C10 Au1 . . . . -4.4(15) ?
N13 C9 C10 N11 . . . . -0.1(8) ?
C8 C9 C10 N11 . . . . -176.6(7) ?
N13 C9 C10 Au1 . . . . 179.6(5) ?
C8 C9 C10 Au1 . . . . 3.2(10) ?
N12 N13 C14 C15 . . . . -91.2(8) ?
C9 N13 C14 C15 . . . . 88.5(10) ?
N12 N13 C14 C19 . . . . 91.1(9) ?
C9 N13 C14 C19 . . . . -89.2(10) ?
C19 C14 C15 C16 . . . . -0.4(11) ?
N13 C14 C15 C16 . . . . -178.0(7) ?
C19 C14 C15 C20 . . . . -177.9(7) ?
N13 C14 C15 C20 . . . . 4.5(11) ?
C14 C15 C16 C17 . . . . -0.4(11) ?
C20 C15 C16 C17 . . . . 177.1(8) ?
C15 C16 C17 C18 . . . . 0.0(12) ?
C16 C17 C18 C19 . . . . 1.3(12) ?
C17 C18 C19 C14 . . . . -2.0(11) ?
C17 C18 C19 C23 . . . . 178.8(7) ?
C15 C14 C19 C18 . . . . 1.6(11) ?
N13 C14 C19 C18 . . . . 179.1(7) ?
C15 C14 C19 C23 . . . . -179.2(7) ?
N13 C14 C19 C23 . . . . -1.7(11) ?
C14 C15 C20 C22 . . . . -144.3(8) ?
C16 C15 C20 C22 . . . . 38.3(11) ?
C14 C15 C20 C21 . . . . 90.7(9) ?
C16 C15 C20 C21 . . . . -86.6(10) ?
C18 C19 C23 C25 . . . . 55.1(10) ?
C14 C19 C23 C25 . . . . -124.0(8) ?
C18 C19 C23 C24 . . . . -68.5(9) ?
C14 C19 C23 C24 . . . . 112.4(9) ?
N12 N11 C26 C31 . . . . 92.2(8) ?
C10 N11 C26 C31 . . . . -82.6(10) ?
N12 N11 C26 C27 . . . . -85.0(8) ?
C10 N11 C26 C27 . . . . 100.2(9) ?
C31 C26 C27 C28 . . . . 3.2(11) ?
N11 C26 C27 C28 . . . . -179.8(7) ?
C31 C26 C27 C32 . . . . -173.8(7) ?
N11 C26 C27 C32 . . . . 3.1(11) ?
C26 C27 C28 C29 . . . . 0.2(11) ?
C32 C27 C28 C29 . . . . 177.2(7) ?
C27 C28 C29 C30 . . . . -1.0(13) ?
C28 C29 C30 C31 . . . . -1.4(13) ?
C29 C30 C31 C26 . . . . 4.4(12) ?
C29 C30 C31 C35 . . . . -174.5(8) ?
C27 C26 C31 C30 . . . . -5.5(11) ?
N11 C26 C31 C30 . . . . 177.5(7) ?
C27 C26 C31 C35 . . . . 173.4(7) ?
N11 C26 C31 C35 . . . . -3.7(11) ?
C28 C27 C32 C34 . . . . 31.1(10) ?
C26 C27 C32 C34 . . . . -152.0(7) ?
C28 C27 C32 C33 . . . . -91.8(9) ?
C26 C27 C32 C33 . . . . 85.1(9) ?
C30 C31 C35 C37 . . . . -65.0(11) ?
C26 C31 C35 C37 . . . . 116.2(9) ?
C30 C31 C35 C36 . . . . 56.1(11) ?
C26 C31 C35 C36 . . . . -122.7(9) ?
C43 C38 C39 C40 . . . . -2.2(12) ?
Au1 C38 C39 C40 . . . . 176.7(6) ?
C38 C39 C40 C41 . . . . -1.9(12) ?
C45 O44 C41 C40 . . . . 12.1(12) ?
C45 O44 C41 C42 . . . . -168.4(8) ?
C39 C40 C41 O44 . . . . -176.0(8) ?
C39 C40 C41 C42 . . . . 4.6(13) ?
O44 C41 C42 C43 . . . . 177.3(8) ?
C40 C41 C42 C43 . . . . -3.2(13) ?
C41 C42 C43 C38 . . . . -0.9(13) ?
C39 C38 C43 C42 . . . . 3.6(12) ?
Au1 C38 C43 C42 . . . . -175.2(6) ?
C10B N11B N12B N13B . . . . -0.9(8) ?
C14B N11B N12B N13B . . . . 171.7(6) ?
N11B N12B N13B C9B . . . . 0.2(8) ?
N11B N12B N13B C26B . . . . 175.0(7) ?
C8B N3B C4B C5B . . . . -1.2(15) ?
Au1B N3B C4B C5B . . . . 178.6(8) ?
N3B C4B C5B C6B . . . . 0.1(17) ?
C4B C5B C6B C7B . . . . 0.2(16) ?
C5B C6B C7B C8B . . . . 0.7(15) ?
C4B N3B C8B C7B . . . . 2.1(13) ?
Au1B N3B C8B C7B . . . . -177.7(7) ?
C4B N3B C8B C9B . . . . -176.2(8) ?
Au1B N3B C8B C9B . . . . 4.0(9) ?
C6B C7B C8B N3B . . . . -1.8(14) ?
C6B C7B C8B C9B . . . . 176.1(9) ?
N12B N13B C9B C10B . . . . 0.5(9) ?
C26B N13B C9B C10B . . . . -173.5(8) ?
N12B N13B C9B C8B . . . . -174.9(8) ?
C26B N13B C9B C8B . . . . 11.2(14) ?
N3B C8B C9B N13B . . . . 173.8(8) ?
C7B C8B C9B N13B . . . . -4.3(15) ?
N3B C8B C9B C10B . . . . -1.0(11) ?
C7B C8B C9B C10B . . . . -179.1(9) ?
N12B N11B C10B C9B . . . . 1.2(9) ?
C14B N11B C10B C9B . . . . -170.4(7) ?
N12B N11B C10B Au1B . . . . 177.7(7) ?
C14B N11B C10B Au1B . . . . 6.1(15) ?
N13B C9B C10B N11B . . . . -1.0(8) ?
C8B C9B C10B N11B . . . . 174.9(7) ?
N13B C9B C10B Au1B . . . . -178.7(5) ?
C8B C9B C10B Au1B . . . . -2.8(10) ?
N12B N11B C14B C15B . . . . 95.9(9) ?
C10B N11B C14B C15B . . . . -92.8(10) ?
N12B N11B C14B C19B . . . . -85.2(9) ?
C10B N11B C14B C19B . . . . 86.1(10) ?
C19B C14B C15B C16B . . . . -1.6(13) ?
N11B C14B C15B C16B . . . . 177.2(7) ?
C19B C14B C15B C20B . . . . 174.9(8) ?
N11B C14B C15B C20B . . . . -6.4(12) ?
C14B C15B C16B C17B . . . . 0.7(13) ?
C20B C15B C16B C17B . . . . -175.8(8) ?
C15B C16B C17B C18B . . . . 1.0(14) ?
C16B C17B C18B C19B . . . . -2.1(14) ?
C17B C18B C19B C14B . . . . 1.3(12) ?
C17B C18B C19B C23B . . . . 176.6(8) ?
C15B C14B C19B C18B . . . . 0.6(13) ?
N11B C14B C19B C18B . . . . -178.2(7) ?
C15B C14B C19B C23B . . . . -174.6(8) ?
N11B C14B C19B C23B . . . . 6.6(12) ?
C14B C15B C20B C22B . . . . 157.2(8) ?
C16B C15B C20B C22B . . . . -26.5(12) ?
C14B C15B C20B C21B . . . . -79.7(10) ?
C16B C15B C20B C21B . . . . 96.6(10) ?
C18B C19B C23B C25B . . . . -65.9(12) ?
C14B C19B C23B C25B . . . . 109.0(11) ?
C18B C19B C23B C24B . . . . 57.7(12) ?
C14B C19B C23B C24B . . . . -127.4(11) ?
N12B N13B C26B C27B . . . . -83.9(9) ?
C9B N13B C26B C27B . . . . 89.7(11) ?
N12B N13B C26B C31B . . . . 96.8(9) ?
C9B N13B C26B C31B . . . . -89.6(10) ?
C31B C26B C27B C28B . . . . -2.9(13) ?
N13B C26B C27B C28B . . . . 177.8(7) ?
C31B C26B C27B C32B . . . . 175.7(8) ?
N13B C26B C27B C32B . . . . -3.5(12) ?
C26B C27B C28B C29B . . . . 0.3(13) ?
C32B C27B C28B C29B . . . . -178.4(9) ?
C27B C28B C29B C30B . . . . 1.5(15) ?
C28B C29B C30B C31B . . . . -0.9(16) ?
C29B C30B C31B C26B . . . . -1.5(14) ?
C29B C30B C31B C35B . . . . -178.9(9) ?
C27B C26B C31B C30B . . . . 3.5(13) ?
N13B C26B C31B C30B . . . . -177.2(8) ?
C27B C26B C31B C35B . . . . -179.1(8) ?
N13B C26B C31B C35B . . . . 0.2(12) ?
C26B C27B C32B C33B . . . . 131.9(9) ?
C28B C27B C32B C33B . . . . -49.5(12) ?
C26B C27B C32B C34B . . . . -103.4(10) ?
C28B C27B C32B C34B . . . . 75.2(11) ?
C30B C31B C35B C37B . . . . -59.0(12) ?
C26B C31B C35B C37B . . . . 123.8(10) ?
C30B C31B C35B C36B . . . . 62.4(12) ?
C26B C31B C35B C36B . . . . -114.8(10) ?
C43B C38B C39B C40B . . . . 0.2(13) ?
Au1B C38B C39B C40B . . . . -177.4(6) ?
C38B C39B C40B C41B . . . . 0.8(14) ?
C39B C40B C41B C42B . . . . -0.9(14) ?
C39B C40B C41B O44B . . . . 179.2(8) ?
C45B O44B C41B C40B . . . . -8.2(13) ?
C45B O44B C41B C42B . . . . 171.9(8) ?
C40B C41B C42B C43B . . . . 0.0(14) ?
O44B C41B C42B C43B . . . . 179.9(8) ?
C41B C42B C43B C38B . . . . 1.0(14) ?
C39B C38B C43B C42B . . . . -1.1(14) ?
Au1B C38B C43B C42B . . . . 176.6(7) ?
C4N N3N C2N O1N . . . . -5.(3) ?
C5N N3N C2N O1N . . . . -172.5(16) ?
C10C N11C N12C N13C . . . . 0.6(8) ?
C14C N11C N12C N13C . . . . -178.4(6) ?
N11C N12C N13C C9C . . . . -0.3(8) ?
N11C N12C N13C C26C . . . . -178.3(7) ?
C8C N3C C4C C5C . . . . -0.6(12) ?
Au1C N3C C4C C5C . . . . -179.8(6) ?
N3C C4C C5C C6C . . . . 0.6(13) ?
C4C C5C C6C C7C . . . . -1.0(14) ?
C5C C6C C7C C8C . . . . 1.3(13) ?
C4C N3C C8C C7C . . . . 0.8(12) ?
Au1C N3C C8C C7C . . . . -179.8(6) ?
C4C N3C C8C C9C . . . . -179.6(7) ?
Au1C N3C C8C C9C . . . . -0.2(8) ?
C6C C7C C8C N3C . . . . -1.2(13) ?
C6C C7C C8C C9C . . . . 179.3(8) ?
N12C N13C C9C C10C . . . . 0.0(9) ?
C26C N13C C9C C10C . . . . 177.8(7) ?
N12C N13C C9C C8C . . . . 179.5(8) ?
C26C N13C C9C C8C . . . . -2.7(14) ?
N3C C8C C9C N13C . . . . -179.2(8) ?
C7C C8C C9C N13C . . . . 0.4(14) ?
N3C C8C C9C C10C . . . . 0.2(10) ?
C7C C8C C9C C10C . . . . 179.8(8) ?
N12C N11C C10C C9C . . . . -0.6(8) ?
C14C N11C C10C C9C . . . . 178.2(8) ?
N12C N11C C10C Au1C . . . . -179.2(7) ?
C14C N11C C10C Au1C . . . . -0.5(15) ?
N13C C9C C10C N11C . . . . 0.4(8) ?
C8C C9C C10C N11C . . . . -179.2(7) ?
N13C C9C C10C Au1C . . . . 179.4(5) ?
C8C C9C C10C Au1C . . . . -0.1(9) ?
N12C N11C C14C C19C . . . . -95.7(9) ?
C10C N11C C14C C19C . . . . 85.6(11) ?
N12C N11C C14C C15C . . . . 83.7(9) ?
C10C N11C C14C C15C . . . . -95.0(10) ?
C19C C14C C15C C16C . . . . 0.0(12) ?
N11C C14C C15C C16C . . . . -179.3(7) ?
C19C C14C C15C C20C . . . . 177.1(8) ?
N11C C14C C15C C20C . . . . -2.2(12) ?
C14C C15C C16C C17C . . . . 0.1(13) ?
C20C C15C C16C C17C . . . . -177.0(9) ?
C15C C16C C17C C18C . . . . 0.2(14) ?
C16C C17C C18C C19C . . . . -0.7(15) ?
C15C C14C C19C C18C . . . . -0.5(13) ?
N11C C14C C19C C18C . . . . 178.8(7) ?
C15C C14C C19C C23C . . . . -176.9(8) ?
N11C C14C C19C C23C . . . . 2.4(12) ?
C17C C18C C19C C14C . . . . 0.8(13) ?
C17C C18C C19C C23C . . . . 177.3(8) ?
C16C C15C C20C C21C . . . . 79.5(11) ?
C14C C15C C20C C21C . . . . -97.4(11) ?
C16C C15C C20C C22C . . . . -45.1(12) ?
C14C C15C C20C C22C . . . . 138.0(9) ?
C14C C19C C23C C24C . . . . -153.7(8) ?
C18C C19C C23C C24C . . . . 30.1(11) ?
C14C C19C C23C C25C . . . . 82.1(10) ?
C18C C19C C23C C25C . . . . -94.1(10) ?
N12C N13C C26C C31C . . . . 94.0(9) ?
C9C N13C C26C C31C . . . . -83.6(11) ?
N12C N13C C26C C27C . . . . -90.3(9) ?
C9C N13C C26C C27C . . . . 92.1(10) ?
C31C C26C C27C C28C . . . . 2.8(12) ?
N13C C26C C27C C28C . . . . -172.5(7) ?
C31C C26C C27C C32C . . . . -173.6(8) ?
N13C C26C C27C C32C . . . . 11.1(11) ?
C26C C27C C28C C29C . . . . -2.1(12) ?
C32C C27C C28C C29C . . . . 174.4(8) ?
C27C C28C C29C C30C . . . . 0.5(14) ?
C28C C29C C30C C31C . . . . 0.6(14) ?
C27C C26C C31C C30C . . . . -1.8(12) ?
N13C C26C C31C C30C . . . . 173.5(7) ?
C27C C26C C31C C35C . . . . 178.4(8) ?
N13C C26C C31C C35C . . . . -6.3(11) ?
C29C C30C C31C C26C . . . . 0.0(12) ?
C29C C30C C31C C35C . . . . 179.8(8) ?
C28C C27C C32C C34C . . . . 56.1(11) ?
C26C C27C C32C C34C . . . . -127.8(9) ?
C28C C27C C32C C33C . . . . -66.2(11) ?
C26C C27C C32C C33C . . . . 109.9(10) ?
C26C C31C C35C C37C . . . . -119.9(9) ?
C30C C31C C35C C37C . . . . 60.3(10) ?
C26C C31C C35C C36C . . . . 115.1(9) ?
C30C C31C C35C C36C . . . . -64.7(10) ?
C43C C38C C39C C40C . . . . -0.8(12) ?
Au1C C38C C39C C40C . . . . -179.6(6) ?
C38C C39C C40C C41C . . . . -0.2(13) ?
C45C O44C C41C C40C . . . . 176.7(9) ?
C45C O44C C41C C42C . . . . -3.1(13) ?
C39C C40C C41C O44C . . . . -178.8(8) ?
C39C C40C C41C C42C . . . . 0.9(13) ?
O44C C41C C42C C43C . . . . 179.1(8) ?
C40C C41C C42C C43C . . . . -0.7(13) ?
C39C C38C C43C C42C . . . . 1.1(12) ?
Au1C C38C C43C C42C . . . . 179.9(6) ?
C41C C42C C43C C38C . . . . -0.3(13) ?
C4J N3J C2J O1J . . . . -2.(2) ?
C5J N3J C2J O1J . . . . 178.3(14) ?
C5K N3K C2K O1K . . . . -177.3(14) ?
C4K N3K C2K O1K . . . . 1.(2) ?
C10A N11A N12A N13A . . . . -0.2(10) ?
C14A N11A N12A N13A . . . . 173.6(7) ?
N11A N12A N13A C9A . . . . -0.8(9) ?
N11A N12A N13A C26A . . . . -176.7(7) ?
C8A N3A C4A C5A . . . . 2.7(15) ?
Au1A N3A C4A C5A . . . . 178.6(8) ?
N3A C4A C5A C6A . . . . -1.7(16) ?
C4A C5A C6A C7A . . . . -1.5(16) ?
C5A C6A C7A C8A . . . . 3.8(16) ?
C6A C7A C8A N3A . . . . -3.1(17) ?
C6A C7A C8A C9A . . . . 178.5(9) ?
C4A N3A C8A C7A . . . . -0.2(16) ?
Au1A N3A C8A C7A . . . . -176.4(9) ?
C4A N3A C8A C9A . . . . 178.5(8) ?
Au1A N3A C8A C9A . . . . 2.4(9) ?
N12A N13A C9A C10A . . . . 1.4(10) ?
C26A N13A C9A C10A . . . . 176.4(9) ?
N12A N13A C9A C8A . . . . -175.0(8) ?
C26A N13A C9A C8A . . . . -0.1(16) ?
C7A C8A C9A N13A . . . . -7.6(16) ?
N3A C8A C9A N13A . . . . 173.7(9) ?
C7A C8A C9A C10A . . . . 176.6(10) ?
N3A C8A C9A C10A . . . . -2.2(12) ?
N12A N11A C10A C9A . . . . 1.1(10) ?
C14A N11A C10A C9A . . . . -172.0(8) ?
N12A N11A C10A Au1A . . . . 172.2(9) ?
C14A N11A C10A Au1A . . . . -0.8(17) ?
N13A C9A C10A N11A . . . . -1.4(10) ?
C8A C9A C10A N11A . . . . 175.2(8) ?
N13A C9A C10A Au1A . . . . -175.7(6) ?
C8A C9A C10A Au1A . . . . 0.9(12) ?
N12A N11A C14A C15A . . . . 93.3(10) ?
C10A N11A C14A C15A . . . . -93.8(11) ?
N12A N11A C14A C19A . . . . -82.7(11) ?
C10A N11A C14A C19A . . . . 90.2(12) ?
C19A C14A C15A C16A . . . . -2.4(14) ?
N11A C14A C15A C16A . . . . -178.0(8) ?
C19A C14A C15A C20A . . . . 173.9(9) ?
N11A C14A C15A C20A . . . . -1.7(13) ?
C14A C15A C16A C17A . . . . 1.9(14) ?
C20A C15A C16A C17A . . . . -174.4(9) ?
C15A C16A C17A C18A . . . . -0.8(16) ?
C16A C17A C18A C19A . . . . -0.2(17) ?
C17A C18A C19A C14A . . . . -0.1(16) ?
C17A C18A C19A C23A . . . . 177.8(10) ?
C15A C14A C19A C18A . . . . 1.5(15) ?
N11A C14A C19A C18A . . . . 177.2(9) ?
C15A C14A C19A C23A . . . . -176.4(9) ?
N11A C14A C19A C23A . . . . -0.7(14) ?
C14A C15A C20A C22A . . . . 152.5(9) ?
C16A C15A C20A C22A . . . . -31.4(13) ?
C14A C15A C20A C21A . . . . -83.9(11) ?
C16A C15A C20A C21A . . . . 92.2(11) ?
C18A C19A C23A C25A . . . . -39.3(15) ?
C14A C19A C23A C25A . . . . 138.5(11) ?
C18A C19A C23A C24A . . . . 87.1(14) ?
C14A C19A C23A C24A . . . . -95.1(14) ?
N12A N13A C26A C27A . . . . -85.9(10) ?
C9A N13A C26A C27A . . . . 99.4(12) ?
N12A N13A C26A C31A . . . . 92.2(10) ?
C9A N13A C26A C31A . . . . -82.6(12) ?
C31A C26A C27A C28A . . . . -2.5(14) ?
N13A C26A C27A C28A . . . . 175.4(8) ?
C31A C26A C27A C32A . . . . 177.2(9) ?
N13A C26A C27A C32A . . . . -4.9(14) ?
C26A C27A C28A C29A . . . . 0.7(14) ?
C32A C27A C28A C29A . . . . -179.0(9) ?
C27A C28A C29A C30A . . . . 1.5(16) ?
C28A C29A C30A C31A . . . . -2.1(16) ?
C29A C30A C31A C26A . . . . 0.4(14) ?
C29A C30A C31A C35A . . . . -179.2(9) ?
C27A C26A C31A C30A . . . . 2.0(14) ?
N13A C26A C31A C30A . . . . -175.9(8) ?
C27A C26A C31A C35A . . . . -178.4(9) ?
N13A C26A C31A C35A . . . . 3.7(13) ?
C26A C27A C32A C33A . . . . 119.7(11) ?
C28A C27A C32A C33A . . . . -60.6(13) ?
C26A C27A C32A C34A . . . . -117.5(11) ?
C28A C27A C32A C34A . . . . 62.1(12) ?
C30A C31A C35A C37A . . . . -58.1(13) ?
C26A C31A C35A C37A . . . . 122.3(10) ?
C30A C31A C35A C36A . . . . 64.5(12) ?
C26A C31A C35A C36A . . . . -115.0(11) ?
C43A C38A C39A C40A . . . . 1.2(16) ?
Au1A C38A C39A C40A . . . . 177.1(8) ?
C38A C39A C40A C41A . . . . 1.0(16) ?
C39A C40A C41A C42A . . . . -1.4(17) ?
C39A C40A C41A O44A . . . . 179.4(10) ?
C45A O44A C41A C42A . . . . 176.0(11) ?
C45A O44A C41A C40A . . . . -4.8(16) ?
C40A C41A C42A C43A . . . . -0.4(19) ?
O44A C41A C42A C43A . . . . 178.9(11) ?
C39A C38A C43A C42A . . . . -3.0(18) ?
Au1A C38A C43A C42A . . . . -178.8(10) ?
C41A C42A C43A C38A . . . . 3.(2) ?
C5M N3M C2M O1M . . . . 2.(2) ?
C4M N3M C2M O1M . . . . 178.6(12) ?
C4L N3L C2L O1L . . . . -8.(3) ?
C5L N3L C2L O1L . . . . -176.3(19) ?
C4' N3L C2' O1' . . . . -179.(5) ?
C5' N3L C2' O1' . . . . 19.(6) ?

