# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1940593'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C1              has ADP max/min Ratio .....        4.6 prolat
RESPONSE: C1 is bound to the gold atom and its displacement parameters 
are probably affected by this proximity.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 N2, C14 H18 N2 O, Au 1+, P F6 1-'
_chemical_formula_sum            'C41 H54 Au F6 N4 O P'
_chemical_formula_weight         960.82

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5799(13)
_cell_length_b                   12.395(2)
_cell_length_c                   15.448
_cell_angle_alpha                90.340(7)
_cell_angle_beta                 110.629(8)
_cell_angle_gamma                92.601(7)
_cell_volume                     2072.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5580
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.3

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.651
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS. G. M. Sheldrick.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7565
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7565
_reflns_number_gt                6770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;
SIR2004.  Burla, M. C.; Caliandro, R.; Camalli, M.; Carrozzini, B.; 
Cascarano, G. L.; De Caro, L.; Giacovazzo, C.; Polidori, G.; Spagna, R. 
J. Appl. Cryst. 2005, 38, 381-388.


;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'







_refine_special_details          
;
 Refined as a 2-component twin.  The twin law was determined using 
Cell_Now, data was integrated in SAINT and scaled using TWINABS 
using the Bruker Apex II release 2010.
The hexafluorophosphate anion was disordered.  The disorder was 
modeled by assigning the variable x to the site occupancy for one 
component of the disordered anion.  The variable (1-x) was assigned 
to the site occupancy factors of the atoms of the alternate 
component.  A common isotropic displacement parameter was refined 
for all the fluorine atoms of the two components, with a separate 
displacement parameter for the phosphorus atoms.  The displacement 
parameters were refined while refining x.  Upon convergence of 
the variable x, the site occupancy factors were fixed and the 
displacement parameters were allowed to refine.  The atoms of the 
major componenet were eventually refined anisotropically with 
their displacement parameters restrained to be approximately 
isotropic.  The atoms of the minor component were refined 
isotropically.  The geometry of the two components was restrained 
to be equivalent throughout the refinement process.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7565
_refine_ls_number_parameters     528
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8115(5) 0.2376(5) 0.6616(4) 0.0108(13) Uani 1 1 d . U . . .
C2 C 0.7355(6) 0.2960(5) 0.5145(5) 0.0144(14) Uani 1 1 d . U . . .
H2 H 0.698928 0.340892 0.463438 0.017 Uiso 1 1 calc R U . . .
C3 C 0.7765(6) 0.1981(5) 0.5113(4) 0.0145(14) Uani 1 1 d . U . . .
H3 H 0.774370 0.159649 0.457320 0.017 Uiso 1 1 calc R U . . .
C4 C 0.7304(6) 0.4190(5) 0.6442(4) 0.0136(14) Uani 1 1 d . U . . .
C5 C 0.6103(6) 0.4309(5) 0.6439(4) 0.0147(14) Uani 1 1 d . U . . .
C6 C 0.5908(6) 0.5261(5) 0.6841(5) 0.0182(15) Uani 1 1 d . U . . .
H6 H 0.511056 0.537738 0.685782 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6839(7) 0.6029(5) 0.7211(5) 0.0231(16) Uani 1 1 d . U . . .
H7 H 0.667414 0.667094 0.747573 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8016(6) 0.5893(5) 0.7210(5) 0.0214(15) Uani 1 1 d . U . . .
H8 H 0.865607 0.643095 0.748264 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8259(6) 0.4962(5) 0.6804(5) 0.0181(14) Uani 1 1 d . U . . .
C10 C 0.5090(6) 0.3430(5) 0.6045(4) 0.0154(13) Uani 1 1 d . U . . .
H10 H 0.530402 0.300009 0.557750 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3831(6) 0.3893(6) 0.5551(5) 0.0274(17) Uani 1 1 d . U . . .
H11A H 0.323886 0.331165 0.521402 0.041 Uiso 1 1 calc R U . . .
H11B H 0.390681 0.443869 0.511498 0.041 Uiso 1 1 calc R U . . .
H11C H 0.353950 0.422733 0.600815 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5050(6) 0.2665(5) 0.6810(5) 0.0232(16) Uani 1 1 d . U . . .
H12A H 0.479495 0.305571 0.726040 0.035 Uiso 1 1 calc R U . . .
H12B H 0.587280 0.239274 0.712040 0.035 Uiso 1 1 calc R U . . .
H12C H 0.445805 0.205733 0.653830 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9537(6) 0.4855(5) 0.6744(5) 0.0238(15) Uani 1 1 d . U . . .
H13 H 0.958270 0.410177 0.652855 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9713(7) 0.5632(6) 0.6028(6) 0.0372(19) Uani 1 1 d . U . . .
H14A H 0.904483 0.549402 0.543159 0.056 Uiso 1 1 calc R U . . .
H14B H 1.050912 0.551996 0.595866 0.056 Uiso 1 1 calc R U . . .
H14C H 0.969912 0.637863 0.623452 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0548(7) 0.5041(7) 0.7679(6) 0.045(2) Uani 1 1 d . U . . .
H15A H 1.054123 0.578488 0.789541 0.067 Uiso 1 1 calc R U . . .
H15B H 1.135105 0.492216 0.762416 0.067 Uiso 1 1 calc R U . . .
H15C H 1.040837 0.453725 0.812249 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8806(5) 0.0605(5) 0.6307(4) 0.0109(13) Uani 1 1 d . U . . .
C17 C 0.8081(6) -0.0261(5) 0.6433(4) 0.0118(13) Uani 1 1 d . U . . .
C18 C 0.8652(6) -0.1232(5) 0.6720(5) 0.0185(14) Uani 1 1 d . U . . .
H18 H 0.818394 -0.184719 0.680275 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9898(6) -0.1293(5) 0.6885(4) 0.0187(14) Uani 1 1 d . U . . .
H19 H 1.028223 -0.195549 0.707550 0.022 Uiso 1 1 calc R U . . .
C20 C 1.0603(6) -0.0397(5) 0.6775(5) 0.0213(15) Uani 1 1 d . U . . .
H20 H 1.146506 -0.044806 0.690941 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0045(6) 0.0579(5) 0.6467(4) 0.0148(14) Uani 1 1 d . U . . .
C22 C 0.6722(6) -0.0200(5) 0.6299(4) 0.0178(14) Uani 1 1 d . U . . .
H22 H 0.644721 0.051390 0.602355 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6530(7) -0.0248(6) 0.7227(5) 0.0244(16) Uani 1 1 d . U . . .
H23A H 0.565747 -0.015377 0.712972 0.037 Uiso 1 1 calc R U . . .
H23B H 0.703986 0.032887 0.764136 0.037 Uiso 1 1 calc R U . . .
H23C H 0.676813 -0.095018 0.750434 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5928(6) -0.1083(6) 0.5629(5) 0.0254(17) Uani 1 1 d . U . . .
H24A H 0.618277 -0.179348 0.587976 0.038 Uiso 1 1 calc R U . . .
H24B H 0.603505 -0.101307 0.502974 0.038 Uiso 1 1 calc R U . . .
H24C H 0.505737 -0.100735 0.554772 0.038 Uiso 1 1 calc R U . . .
C25 C 1.0828(6) 0.1539(5) 0.6339(5) 0.0176(15) Uani 1 1 d . U . . .
H25 H 1.025744 0.210799 0.601339 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1684(8) 0.2018(7) 0.7276(5) 0.040(2) Uani 1 1 d . U . . .
H26A H 1.118588 0.226715 0.762879 0.061 Uiso 1 1 calc R U . . .
H26B H 1.218508 0.262888 0.717452 0.061 Uiso 1 1 calc R U . . .
H26C H 1.222712 0.146413 0.762296 0.061 Uiso 1 1 calc R U . . .
C27 C 1.1584(7) 0.1245(6) 0.5746(5) 0.0338(18) Uani 1 1 d . U . . .
H27A H 1.222192 0.075497 0.608465 0.051 Uiso 1 1 calc R U . . .
H27B H 1.197682 0.190296 0.560214 0.051 Uiso 1 1 calc R U . . .
H27C H 1.103939 0.088858 0.516928 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9111(6) 0.2051(5) 0.9359(4) 0.0154(14) Uani 1 1 d . U . . .
C29 C 0.9048(6) 0.2033(6) 1.0794(5) 0.0218(15) Uani 1 1 d . U . . .
H29 H 0.876337 0.212838 1.129413 0.026 Uiso 1 1 calc R U . . .
C30 C 1.0099(6) 0.1599(6) 1.0836(5) 0.0212(16) Uani 1 1 d . U . . .
H30 H 1.071404 0.134289 1.137268 0.025 Uiso 1 1 calc R U . . .
C31 C 0.7260(6) 0.2830(5) 0.9555(4) 0.0144(13) Uani 1 1 d . U . . .
C32 C 0.6215(6) 0.2172(5) 0.9427(4) 0.0172(14) Uani 1 1 d . U . . .
C33 C 0.5099(6) 0.2672(6) 0.9169(4) 0.0189(13) Uani 1 1 d . U . . .
H33 H 0.436452 0.224763 0.909314 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5024(6) 0.3771(5) 0.9019(4) 0.0175(14) Uani 1 1 d . U . . .
C35 C 0.6107(6) 0.4385(5) 0.9133(4) 0.0181(14) Uani 1 1 d . U . . .
H35 H 0.606785 0.513662 0.901703 0.022 Uiso 1 1 calc R U . . .
C36 C 0.7241(6) 0.3917(5) 0.9414(5) 0.0173(14) Uani 1 1 d . U . . .
C37 C 0.6260(6) 0.0972(5) 0.9581(5) 0.0263(16) Uani 1 1 d . U . . .
H37A H 0.682949 0.066714 0.931369 0.039 Uiso 1 1 calc R U . . .
H37B H 0.543244 0.062990 0.928322 0.039 Uiso 1 1 calc R U . . .
H37C H 0.654823 0.083900 1.024645 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3812(6) 0.4296(6) 0.8715(5) 0.0257(16) Uani 1 1 d . U . . .
H38A H 0.390676 0.498905 0.904719 0.039 Uiso 1 1 calc R U . . .
H38B H 0.319754 0.382469 0.885107 0.039 Uiso 1 1 calc R U . . .
H38C H 0.353846 0.441682 0.804849 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8397(6) 0.4613(5) 0.9548(5) 0.0244(17) Uani 1 1 d . U . . .
H39A H 0.901235 0.448414 1.015821 0.037 Uiso 1 1 calc R U . . .
H39B H 0.819830 0.537555 0.950695 0.037 Uiso 1 1 calc R U . . .
H39C H 0.872997 0.443146 0.906702 0.037 Uiso 1 1 calc R U . . .
C40 C 1.1120(6) 0.1183(6) 0.9696(5) 0.0231(16) Uani 1 1 d . U . . .
H40A H 1.081315 0.101715 0.902333 0.028 Uiso 1 1 calc R U . . .
H40B H 1.137947 0.050175 1.002323 0.028 Uiso 1 1 calc R U . . .
C41 C 1.2210(7) 0.1962(7) 0.9931(5) 0.0326(18) Uani 1 1 d . U . . .
H41A H 1.284249 0.166386 0.971424 0.039 Uiso 1 1 calc R U . . .
H41B H 1.195637 0.264888 0.961157 0.039 Uiso 1 1 calc R U . . .
N1 N 0.7565(4) 0.3200(4) 0.6066(4) 0.0126(11) Uani 1 1 d . U . . .
N2 N 0.8231(4) 0.1625(4) 0.6017(4) 0.0100(11) Uani 1 1 d . U . . .
N3 N 0.8449(5) 0.2319(4) 0.9888(4) 0.0180(12) Uani 1 1 d . U . . .
N4 N 1.0117(5) 0.1596(4) 0.9947(4) 0.0177(12) Uani 1 1 d . U . . .
O1 O 1.2712(5) 0.2157(6) 1.0887(4) 0.0585(18) Uani 1 1 d . U . . .
H1O H 1.213840 0.222571 1.109393 0.088 Uiso 1 1 calc R U . . .
F1 F 0.5963(6) 0.1393(4) 0.1789(4) 0.058(2) Uani 0.74 1 d D U P A 1
F2 F 0.6669(4) 0.3777(3) 0.2859(3) 0.0302(13) Uani 0.74 1 d D U P A 1
F3 F 0.5494(6) 0.2227(5) 0.2982(4) 0.049(2) Uani 0.74 1 d D U P A 1
F4 F 0.5093(4) 0.3083(4) 0.1557(4) 0.0422(15) Uani 0.74 1 d D U P A 1
F5 F 0.7141(4) 0.2942(4) 0.1687(3) 0.0375(14) Uani 0.74 1 d D U P A 1
F6 F 0.7572(5) 0.2104(5) 0.3114(4) 0.0514(19) Uani 0.74 1 d D U P A 1
P1 P 0.6322(2) 0.2578(2) 0.23347(17) 0.0180(6) Uani 0.74 1 d D U P A 1
F1A F 0.6096(18) 0.3235(11) 0.1707(12) 0.093(8) Uiso 0.26 1 d D . P B 2
F2A F 0.6453(13) 0.1025(9) 0.2909(9) 0.038(4) Uiso 0.26 1 d D . P B 2
F3A F 0.7112(14) 0.1645(14) 0.1721(11) 0.078(7) Uiso 0.26 1 d D . P B 2
F4A F 0.7520(10) 0.2637(10) 0.3081(8) 0.017(4) Uiso 0.26 1 d D . P B 2
F5A F 0.5484(13) 0.2593(12) 0.2884(10) 0.018(5) Uiso 0.26 1 d D . P B 2
F6A F 0.4992(10) 0.1569(11) 0.1523(8) 0.032(4) Uiso 0.26 1 d D . P B 2
P1A P 0.6268(8) 0.2104(7) 0.2283(6) 0.030(3) Uiso 0.26 1 d D . P B 2
Au1 Au 0.86301(2) 0.22483(2) 0.79894(2) 0.01225(7) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.352(8) . ?
C1 N1 1.363(8) . ?
C1 Au1 2.001(6) . ?
C2 C3 1.330(9) . ?
C2 N1 1.384(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.383(9) . ?
C4 C5 1.403(9) . ?
C4 N1 1.444(8) . ?
C5 C6 1.394(9) . ?
C5 C10 1.519(9) . ?
C6 C7 1.364(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(9) . ?
C8 H8 0.9500 . ?
C9 C13 1.526(9) . ?
C10 C11 1.528(9) . ?
C10 C12 1.532(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.513(10) . ?
C13 C14 1.532(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.370(8) . ?
C16 C17 1.390(9) . ?
C16 N2 1.454(8) . ?
C17 C18 1.398(9) . ?
C17 C22 1.519(9) . ?
C18 C19 1.381(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(9) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(9) . ?
C22 C23 1.527(9) . ?
C22 C24 1.529(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(9) . ?
C25 C26 1.534(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.349(8) . ?
C28 N3 1.351(8) . ?
C28 Au1 2.009(7) . ?
C29 C30 1.333(9) . ?
C29 N3 1.382(8) . ?
C29 H29 0.9500 . ?
C30 N4 1.381(9) . ?
C30 H30 0.9500 . ?
C31 C36 1.366(9) . ?
C31 C32 1.381(9) . ?
C31 N3 1.465(8) . ?
C32 C33 1.388(9) . ?
C32 C37 1.508(9) . ?
C33 C34 1.384(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(9) . ?
C34 C38 1.494(9) . ?
C35 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 C39 1.509(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.459(9) . ?
C40 C41 1.490(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.398(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 H1O 0.8400 . ?
F1 P1 1.650(5) . ?
F2 P1 1.653(5) . ?
F3 P1 1.659(5) . ?
F4 P1 1.657(5) . ?
F5 P1 1.656(5) . ?
F6 P1 1.657(5) . ?
F1A P1A 1.647(9) . ?
F2A P1A 1.633(9) . ?
F3A P1A 1.636(9) . ?
F4A P1A 1.644(9) . ?
F5A P1A 1.640(9) . ?
F6A P1A 1.637(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 104.2(5) . . ?
N2 C1 Au1 126.3(5) . . ?
N1 C1 Au1 129.5(4) . . ?
C3 C2 N1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.2(6) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.5(6) . . ?
C9 C4 N1 118.1(5) . . ?
C5 C4 N1 118.3(5) . . ?
C6 C5 C4 116.2(6) . . ?
C6 C5 C10 122.3(6) . . ?
C4 C5 C10 121.5(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 117.8(6) . . ?
C4 C9 C13 122.9(6) . . ?
C8 C9 C13 119.2(6) . . ?
C5 C10 C11 112.2(5) . . ?
C5 C10 C12 110.0(5) . . ?
C11 C10 C12 111.4(5) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 111.5(6) . . ?
C15 C13 C14 111.4(6) . . ?
C9 C13 C14 109.9(5) . . ?
C15 C13 H13 108.0 . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.4(6) . . ?
C21 C16 N2 117.2(5) . . ?
C17 C16 N2 118.4(5) . . ?
C16 C17 C18 117.6(5) . . ?
C16 C17 C22 123.7(5) . . ?
C18 C17 C22 118.7(6) . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 116.9(6) . . ?
C16 C21 C25 123.8(5) . . ?
C20 C21 C25 119.3(6) . . ?
C17 C22 C23 110.8(5) . . ?
C17 C22 C24 111.7(5) . . ?
C23 C22 C24 111.0(5) . . ?
C17 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
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 . . ?
C21 C25 C27 112.0(5) . . ?
C21 C25 C26 111.1(6) . . ?
C27 C25 C26 110.0(6) . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 104.8(5) . . ?
N4 C28 Au1 128.8(5) . . ?
N3 C28 Au1 126.4(5) . . ?
C30 C29 N3 107.4(6) . . ?
C30 C29 H29 126.3 . . ?
N3 C29 H29 126.3 . . ?
C29 C30 N4 106.4(6) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
C36 C31 C32 123.8(6) . . ?
C36 C31 N3 119.1(6) . . ?
C32 C31 N3 117.0(5) . . ?
C31 C32 C33 116.7(6) . . ?
C31 C32 C37 122.8(6) . . ?
C33 C32 C37 120.5(6) . . ?
C34 C33 C32 122.0(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.5(6) . . ?
C33 C34 C38 121.5(6) . . ?
C35 C34 C38 120.0(6) . . ?
C36 C35 C34 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 117.9(6) . . ?
C31 C36 C39 122.6(6) . . ?
C35 C36 C39 119.5(6) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 112.7(6) . . ?
N4 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N4 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
O1 C41 C40 110.3(6) . . ?
O1 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
O1 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C1 N1 C2 111.0(5) . . ?
C1 N1 C4 122.0(5) . . ?
C2 N1 C4 126.9(5) . . ?
C1 N2 C3 110.8(5) . . ?
C1 N2 C16 123.3(5) . . ?
C3 N2 C16 125.8(5) . . ?
C28 N3 C29 110.3(5) . . ?
C28 N3 C31 125.3(5) . . ?
C29 N3 C31 124.4(5) . . ?
C28 N4 C30 111.0(5) . . ?
C28 N4 C40 125.2(6) . . ?
C30 N4 C40 123.7(6) . . ?
C41 O1 H1O 109.5 . . ?
F1 P1 F2 178.7(3) . . ?
F1 P1 F5 90.3(3) . . ?
F2 P1 F5 89.0(3) . . ?
F1 P1 F6 91.2(3) . . ?
F2 P1 F6 89.9(3) . . ?
F5 P1 F6 90.0(3) . . ?
F1 P1 F4 90.1(3) . . ?
F2 P1 F4 88.9(3) . . ?
F5 P1 F4 89.1(3) . . ?
F6 P1 F4 178.5(4) . . ?
F1 P1 F3 90.2(3) . . ?
F2 P1 F3 90.5(3) . . ?
F5 P1 F3 179.3(3) . . ?
F6 P1 F3 90.5(3) . . ?
F4 P1 F3 90.5(3) . . ?
F2A P1A F3A 91.6(7) . . ?
F2A P1A F6A 91.3(7) . . ?
F3A P1A F6A 92.4(8) . . ?
F2A P1A F5A 88.4(7) . . ?
F3A P1A F5A 177.1(9) . . ?
F6A P1A F5A 90.5(7) . . ?
F2A P1A F4A 87.4(7) . . ?
F3A P1A F4A 89.9(7) . . ?
F6A P1A F4A 177.4(8) . . ?
F5A P1A F4A 87.3(7) . . ?
F2A P1A F1A 176.6(9) . . ?
F3A P1A F1A 90.8(8) . . ?
F6A P1A F1A 90.9(8) . . ?
F5A P1A F1A 89.1(8) . . ?
F4A P1A F1A 90.2(8) . . ?
C1 Au1 C28 177.4(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.3(7) . . . . ?
C9 C4 C5 C6 -1.0(10) . . . . ?
N1 C4 C5 C6 177.7(6) . . . . ?
C9 C4 C5 C10 -179.2(6) . . . . ?
N1 C4 C5 C10 -0.5(9) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C10 C5 C6 C7 178.4(6) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C5 C4 C9 C8 1.9(10) . . . . ?
N1 C4 C9 C8 -176.8(6) . . . . ?
C5 C4 C9 C13 -175.7(6) . . . . ?
N1 C4 C9 C13 5.6(9) . . . . ?
C7 C8 C9 C4 -2.0(10) . . . . ?
C7 C8 C9 C13 175.7(6) . . . . ?
C6 C5 C10 C11 38.3(9) . . . . ?
C4 C5 C10 C11 -143.7(6) . . . . ?
C6 C5 C10 C12 -86.3(7) . . . . ?
C4 C5 C10 C12 91.7(7) . . . . ?
C4 C9 C13 C15 -129.5(7) . . . . ?
C8 C9 C13 C15 52.9(8) . . . . ?
C4 C9 C13 C14 106.4(7) . . . . ?
C8 C9 C13 C14 -71.1(8) . . . . ?
C21 C16 C17 C18 -1.6(9) . . . . ?
N2 C16 C17 C18 -179.3(5) . . . . ?
C21 C16 C17 C22 176.8(6) . . . . ?
N2 C16 C17 C22 -1.0(9) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C22 C17 C18 C19 -177.2(6) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C17 C16 C21 C20 0.2(9) . . . . ?
N2 C16 C21 C20 178.0(5) . . . . ?
C17 C16 C21 C25 -179.1(6) . . . . ?
N2 C16 C21 C25 -1.3(9) . . . . ?
C19 C20 C21 C16 1.6(10) . . . . ?
C19 C20 C21 C25 -179.2(6) . . . . ?
C16 C17 C22 C23 -109.3(7) . . . . ?
C18 C17 C22 C23 69.0(7) . . . . ?
C16 C17 C22 C24 126.4(6) . . . . ?
C18 C17 C22 C24 -55.3(8) . . . . ?
C16 C21 C25 C27 -129.3(7) . . . . ?
C20 C21 C25 C27 51.5(8) . . . . ?
C16 C21 C25 C26 107.2(7) . . . . ?
C20 C21 C25 C26 -72.0(8) . . . . ?
N3 C29 C30 N4 -1.6(7) . . . . ?
C36 C31 C32 C33 -2.2(10) . . . . ?
N3 C31 C32 C33 176.0(5) . . . . ?
C36 C31 C32 C37 179.5(6) . . . . ?
N3 C31 C32 C37 -2.3(9) . . . . ?
C31 C32 C33 C34 1.9(9) . . . . ?
C37 C32 C33 C34 -179.8(6) . . . . ?
C32 C33 C34 C35 0.0(10) . . . . ?
C32 C33 C34 C38 178.2(6) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C38 C34 C35 C36 -179.9(6) . . . . ?
C32 C31 C36 C35 0.6(10) . . . . ?
N3 C31 C36 C35 -177.6(5) . . . . ?
C32 C31 C36 C39 -179.2(6) . . . . ?
N3 C31 C36 C39 2.6(10) . . . . ?
C34 C35 C36 C31 1.4(10) . . . . ?
C34 C35 C36 C39 -178.8(6) . . . . ?
N4 C40 C41 O1 62.6(8) . . . . ?
N2 C1 N1 C2 -0.5(6) . . . . ?
Au1 C1 N1 C2 -179.6(4) . . . . ?
N2 C1 N1 C4 -178.2(5) . . . . ?
Au1 C1 N1 C4 2.7(8) . . . . ?
C3 C2 N1 C1 0.5(7) . . . . ?
C3 C2 N1 C4 178.1(5) . . . . ?
C9 C4 N1 C1 80.2(8) . . . . ?
C5 C4 N1 C1 -98.6(7) . . . . ?
C9 C4 N1 C2 -97.2(7) . . . . ?
C5 C4 N1 C2 84.1(8) . . . . ?
N1 C1 N2 C3 0.3(6) . . . . ?
Au1 C1 N2 C3 179.4(4) . . . . ?
N1 C1 N2 C16 178.5(5) . . . . ?
Au1 C1 N2 C16 -2.4(8) . . . . ?
C2 C3 N2 C1 0.0(7) . . . . ?
C2 C3 N2 C16 -178.1(5) . . . . ?
C21 C16 N2 C1 -92.0(7) . . . . ?
C17 C16 N2 C1 85.9(7) . . . . ?
C21 C16 N2 C3 85.8(7) . . . . ?
C17 C16 N2 C3 -96.2(7) . . . . ?
N4 C28 N3 C29 0.1(7) . . . . ?
Au1 C28 N3 C29 178.0(5) . . . . ?
N4 C28 N3 C31 -179.2(5) . . . . ?
Au1 C28 N3 C31 -1.4(8) . . . . ?
C30 C29 N3 C28 1.0(7) . . . . ?
C30 C29 N3 C31 -179.7(6) . . . . ?
C36 C31 N3 C28 -79.3(8) . . . . ?
C32 C31 N3 C28 102.5(7) . . . . ?
C36 C31 N3 C29 101.4(8) . . . . ?
C32 C31 N3 C29 -76.8(8) . . . . ?
N3 C28 N4 C30 -1.2(7) . . . . ?
Au1 C28 N4 C30 -179.0(5) . . . . ?
N3 C28 N4 C40 -179.4(6) . . . . ?
Au1 C28 N4 C40 2.8(9) . . . . ?
C29 C30 N4 C28 1.8(7) . . . . ?
C29 C30 N4 C40 -180.0(6) . . . . ?
C41 C40 N4 C28 98.9(7) . . . . ?
C41 C40 N4 C30 -79.1(8) . . . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.160

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1940599'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 N3 O2, C27 H36 N2, Au 1+, P F6 1-'
_chemical_formula_sum            'C59 H65 Au F6 N5 O2 P'
_chemical_formula_weight         1218.09

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0376(11)
_cell_length_b                   22.224(2)
_cell_length_c                   12.1752(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.2560(10)
_cell_angle_gamma                90
_cell_volume                     2978.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38092
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.559
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with a Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57083
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13589
_reflns_number_gt                12887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;




_computing_data_collection       'CrystalClear 1.40 (Rigaku Inc., 2008)'

_computing_cell_refinement       
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.39.46, Agilent Technologies'

_computing_structure_solution    
;

Sheldrick. G. M.  (2015) SHELXT. Acta Cryst. A71, 3-8.

;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'


# SQUEEZE RESULTS (Version = 300517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.232 0.534 0.205 177 44 ' '
2 -0.232 0.034 0.795 177 45 ' '
3 0.175 0.213 0.593 12 0 ' '
4 0.825 0.713 0.407 12 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_refine_special_details          
;
 A molecule of what appeared to be diethyl ether was disordered.  The 
disorder could not be adequately modeled.  The utility, SQUEEZE, in 
PLATON, was used to remove the contributions to the scattering due to 
this disordered solvent.
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+0.8711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.187(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13589
_refine_ls_number_parameters     683
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0644(3) 0.26394(17) 0.1346(3) 0.0147(7) Uani 1 1 d . . . . .
C2 C -0.2044(4) 0.22506(19) 0.0109(3) 0.0209(9) Uani 1 1 d . . . . .
H2 H -0.239672 0.204717 -0.052286 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2637(4) 0.25237(19) 0.0886(3) 0.0227(9) Uani 1 1 d . . . . .
H3 H -0.349256 0.254594 0.091933 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0169(3) 0.20513(19) -0.0143(3) 0.0202(8) Uani 1 1 d . . . . .
C5 C 0.0665(5) 0.2376(3) -0.0972(5) 0.0268(13) Uani 1 1 d . . . . .
C6 C 0.1677(4) 0.2112(2) -0.1432(4) 0.0310(11) Uani 1 1 d . . . . .
H6 H 0.205454 0.231622 -0.200203 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2125(4) 0.1562(2) -0.1064(4) 0.0366(12) Uani 1 1 d . . . . .
H7 H 0.281903 0.139578 -0.136883 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1572(4) 0.1251(2) -0.0254(4) 0.0333(11) Uani 1 1 d . . . . .
H8 H 0.187719 0.086741 -0.002484 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0571(4) 0.1491(2) 0.0232(3) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.0170(4) 0.2968(3) -0.1386(3) 0.0272(10) Uani 1 1 d . . . . .
H10 H -0.061324 0.303809 -0.104356 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0107(4) 0.2957(4) -0.2637(3) 0.0342(10) Uani 1 1 d . . . . .
H11A H -0.045833 0.334394 -0.288147 0.051 Uiso 1 1 calc R U . . .
H11B H -0.068696 0.263364 -0.283409 0.051 Uiso 1 1 calc R U . . .
H11C H 0.064515 0.288677 -0.299718 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1032(6) 0.3483(3) -0.1027(5) 0.0349(15) Uani 1 1 d . . . . .
H12A H 0.115585 0.348892 -0.022169 0.052 Uiso 1 1 calc R U . . .
H12B H 0.067794 0.386638 -0.128645 0.052 Uiso 1 1 calc R U . . .
H12C H 0.181444 0.342324 -0.134306 0.052 Uiso 1 1 calc R U . . .
C13 C -0.0004(5) 0.1154(2) 0.1144(4) 0.0324(11) Uani 1 1 d . . . . .
H13 H -0.078440 0.136167 0.127369 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0314(6) 0.0500(2) 0.0831(5) 0.0463(14) Uani 1 1 d . . . . .
H14A H -0.083287 0.049342 0.014195 0.069 Uiso 1 1 calc R U . . .
H14B H -0.074362 0.031244 0.141763 0.069 Uiso 1 1 calc R U . . .
H14C H 0.043695 0.027796 0.073248 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0803(5) 0.1184(3) 0.2219(4) 0.0413(13) Uani 1 1 d . . . . .
H15A H 0.154867 0.095334 0.214025 0.062 Uiso 1 1 calc R U . . .
H15B H 0.036716 0.101337 0.281885 0.062 Uiso 1 1 calc R U . . .
H15C H 0.101134 0.160420 0.238740 0.062 Uiso 1 1 calc R U . . .
C16 C -0.2020(3) 0.30687(16) 0.2653(3) 0.0178(9) Uani 1 1 d . . . . .
C17 C -0.2002(4) 0.27289(18) 0.3612(3) 0.0222(10) Uani 1 1 d . . . . .
C18 C -0.2261(4) 0.3021(2) 0.4575(3) 0.0260(13) Uani 1 1 d . . . . .
H18 H -0.227494 0.280129 0.524249 0.031 Uiso 1 1 calc R U . . .
C19 C -0.2497(4) 0.3634(2) 0.4564(4) 0.0281(10) Uani 1 1 d . . . . .
H19 H -0.266953 0.383030 0.522727 0.034 Uiso 1 1 calc R U . . .
C20 C -0.2487(5) 0.3964(2) 0.3598(4) 0.0256(11) Uani 1 1 d . . . . .
H20 H -0.263861 0.438468 0.361172 0.031 Uiso 1 1 calc R U . . .
C21 C -0.2257(4) 0.3687(2) 0.2613(4) 0.0230(9) Uani 1 1 d . . . . .
C22 C -0.1732(4) 0.2053(2) 0.3630(4) 0.0278(10) Uani 1 1 d . . . . .
H22 H -0.137721 0.195025 0.292173 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0801(7) 0.1889(3) 0.4557(5) 0.074(2) Uani 1 1 d . . . . .
H23A H -0.004281 0.210610 0.446335 0.111 Uiso 1 1 calc R U . . .
H23B H -0.064894 0.145495 0.454378 0.111 Uiso 1 1 calc R U . . .
H23C H -0.110956 0.200023 0.526351 0.111 Uiso 1 1 calc R U . . .
C24 C -0.2887(7) 0.1695(3) 0.3682(8) 0.075(3) Uani 1 1 d . . . . .
H24A H -0.268843 0.126626 0.376192 0.112 Uiso 1 1 calc R U . . .
H24B H -0.340624 0.175651 0.300244 0.112 Uiso 1 1 calc R U . . .
H24C H -0.331801 0.182777 0.431391 0.112 Uiso 1 1 calc R U . . .
C25 C -0.2220(4) 0.4055(2) 0.1573(4) 0.0278(10) Uani 1 1 d . . . . .
H25 H -0.228251 0.376887 0.093684 0.033 Uiso 1 1 calc R U . . .
C26 C -0.1005(5) 0.4388(3) 0.1548(5) 0.0469(14) Uani 1 1 d . . . . .
H26A H -0.089687 0.465603 0.218697 0.070 Uiso 1 1 calc R U . . .
H26B H -0.100211 0.462496 0.087014 0.070 Uiso 1 1 calc R U . . .
H26C H -0.033972 0.409489 0.157266 0.070 Uiso 1 1 calc R U . . .
C27 C -0.3278(5) 0.4500(2) 0.1409(4) 0.0418(13) Uani 1 1 d . . . . .
H27A H -0.404752 0.428419 0.145153 0.063 Uiso 1 1 calc R U . . .
H27B H -0.326165 0.469115 0.068519 0.063 Uiso 1 1 calc R U . . .
H27C H -0.320043 0.480796 0.198514 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2500(3) 0.32128(17) 0.2900(3) 0.0168(8) Uani 1 1 d . . . . .
C29 C 0.4488(4) 0.3307(2) 0.3436(3) 0.0248(10) Uani 1 1 d . . . . .
H29 H 0.533963 0.323648 0.350167 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3892(4) 0.3746(2) 0.3934(4) 0.0252(11) Uani 1 1 d . . . . .
H30 H 0.423724 0.404232 0.442480 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3870(3) 0.24328(19) 0.2234(3) 0.0192(8) Uani 1 1 d . . . . .
C32 C 0.4150(3) 0.24605(19) 0.1146(4) 0.0204(9) Uani 1 1 d . . . . .
C33 C 0.4461(4) 0.1932(2) 0.0641(4) 0.0235(9) Uani 1 1 d . . . . .
H33 H 0.466372 0.194086 -0.010322 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4484(4) 0.1384(2) 0.1202(4) 0.0281(10) Uani 1 1 d . . . . .
C35 C 0.4149(4) 0.1370(2) 0.2263(4) 0.0313(10) Uani 1 1 d . . . . .
H35 H 0.412735 0.099412 0.263192 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3835(4) 0.1893(2) 0.2821(3) 0.0260(10) Uani 1 1 d . . . . .
C37 C 0.4126(4) 0.30507(17) 0.0544(4) 0.0270(12) Uani 1 1 d . . . . .
H37A H 0.433013 0.298472 -0.021681 0.041 Uiso 1 1 calc R U . . .
H37B H 0.472008 0.332541 0.091245 0.041 Uiso 1 1 calc R U . . .
H37C H 0.331233 0.322723 0.054240 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4874(5) 0.0814(2) 0.0646(5) 0.0428(13) Uani 1 1 d . . . . .
H38A H 0.485093 0.087802 -0.015163 0.064 Uiso 1 1 calc R U . . .
H38B H 0.432145 0.048518 0.080491 0.064 Uiso 1 1 calc R U . . .
H38C H 0.570313 0.070884 0.092489 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3484(6) 0.1871(3) 0.3991(4) 0.0414(15) Uani 1 1 d . . . . .
H39A H 0.407426 0.209987 0.446477 0.062 Uiso 1 1 calc R U . . .
H39B H 0.347635 0.145135 0.423960 0.062 Uiso 1 1 calc R U . . .
H39C H 0.267403 0.204585 0.403072 0.062 Uiso 1 1 calc R U . . .
C40 C 0.1687(4) 0.4014(2) 0.4054(4) 0.0253(9) Uani 1 1 d . . . . .
H40A H 0.103347 0.409292 0.347064 0.030 Uiso 1 1 calc R U . . .
H40B H 0.199742 0.440695 0.433796 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1176(4) 0.3663(2) 0.4980(4) 0.0270(10) Uani 1 1 d . . . . .
H41A H 0.056356 0.390979 0.532866 0.032 Uiso 1 1 calc R U . . .
H41B H 0.077047 0.329401 0.468182 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2479(4) 0.3943(2) 0.6533(3) 0.0247(9) Uani 1 1 d . . . . .
C43 C 0.4095(4) 0.4177(2) 0.7955(3) 0.0292(10) Uani 1 1 d . . . . .
H43A H 0.411754 0.398056 0.868630 0.035 Uiso 1 1 calc R U . . .
H43B H 0.361666 0.455233 0.799293 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5358(4) 0.4329(2) 0.7695(4) 0.0247(10) Uani 1 1 d . . . . .
C45 C 0.5596(4) 0.46954(19) 0.6782(3) 0.0221(9) Uani 1 1 d . . . . .
C46 C 0.4637(4) 0.49753(19) 0.6087(3) 0.0240(9) Uani 1 1 d . . . . .
H46 H 0.381664 0.492833 0.625944 0.029 Uiso 1 1 calc R U . . .
C47 C 0.4885(5) 0.5301(2) 0.5199(4) 0.0286(12) Uani 1 1 d . . . . .
H47 H 0.423473 0.548156 0.476246 0.034 Uiso 1 1 calc R U . . .
C48 C 0.6108(4) 0.53838(19) 0.4892(3) 0.0252(9) Uani 1 1 d . . . . .
C49 C 0.6383(5) 0.5718(2) 0.3964(4) 0.0330(11) Uani 1 1 d . . . . .
H49 H 0.574578 0.588516 0.349180 0.040 Uiso 1 1 calc R U . . .
C50 C 0.7579(5) 0.5805(2) 0.3736(4) 0.0373(12) Uani 1 1 d . . . . .
H50 H 0.775309 0.603688 0.311162 0.045 Uiso 1 1 calc R U . . .
C51 C 0.8523(5) 0.5562(2) 0.4394(4) 0.0323(11) Uani 1 1 d . . . . .
H51 H 0.933753 0.562721 0.421857 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8287(4) 0.5219(2) 0.5325(4) 0.0276(10) Uani 1 1 d . . . . .
C53 C 0.9246(4) 0.4954(2) 0.5999(4) 0.0279(10) Uani 1 1 d . . . . .
H53 H 1.005779 0.499120 0.579766 0.034 Uiso 1 1 calc R U . . .
C54 C 0.9019(4) 0.4645(2) 0.6933(4) 0.0312(11) Uani 1 1 d . . . . .
H54 H 0.967471 0.449676 0.740548 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7797(4) 0.45461(19) 0.7199(3) 0.0227(9) Uani 1 1 d . . . . .
C56 C 0.7526(4) 0.4199(2) 0.8115(4) 0.0273(10) Uani 1 1 d . . . . .
H56 H 0.816790 0.403596 0.858660 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6329(5) 0.4094(2) 0.8336(4) 0.0272(11) Uani 1 1 d . . . . .
H57 H 0.617151 0.385112 0.895196 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6823(4) 0.47930(18) 0.6535(3) 0.0209(8) Uani 1 1 d . . . . .
C59 C 0.7068(4) 0.51334(18) 0.5581(3) 0.0224(9) Uani 1 1 d . . . . .
N1 N -0.0813(3) 0.23220(15) 0.0403(3) 0.0166(7) Uani 1 1 d . . . . .
N2 N -0.1763(3) 0.27696(13) 0.1639(3) 0.0162(9) Uani 1 1 d . . . . .
N3 N 0.3622(3) 0.2975(3) 0.2809(2) 0.0210(9) Uani 1 1 d . . . . .
N4 N 0.2673(3) 0.36814(16) 0.3587(3) 0.0206(7) Uani 1 1 d . . . . .
N5 N 0.3500(4) 0.37771(18) 0.7130(3) 0.0266(8) Uani 1 1 d D . . . .
O1 O 0.2139(3) 0.35024(14) 0.5790(2) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.1932(3) 0.44063(15) 0.6612(3) 0.0308(7) Uani 1 1 d . . . . .
F1 F 0.5715(3) 0.18479(16) 0.6220(3) 0.0532(9) Uani 1 1 d . . . . .
F2 F 0.5510(4) 0.26976(13) 0.8296(3) 0.0636(11) Uani 1 1 d . . . . .
F3 F 0.4198(3) 0.2165(3) 0.7189(4) 0.1004(18) Uani 1 1 d . . . . .
F4 F 0.5796(5) 0.17135(18) 0.8061(3) 0.0741(15) Uani 1 1 d . . . . .
F5 F 0.7018(3) 0.2370(2) 0.7313(3) 0.0739(12) Uani 1 1 d . . . . .
F6 F 0.5421(4) 0.2831(2) 0.6459(3) 0.0776(13) Uani 1 1 d . . . . .
P1 P 0.56111(11) 0.22755(6) 0.72539(10) 0.0282(3) Uani 1 1 d . . . . .
Au1 Au 0.09372(2) 0.29133(2) 0.21318(2) 0.01512(4) Uani 1 1 d . . . . .
H5N H 0.373(7) 0.343(2) 0.692(6) 0.09(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.343(5) . ?
C1 N1 1.348(5) . ?
C1 Au1 2.021(4) . ?
C2 C3 1.336(6) . ?
C2 N1 1.389(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 C9 1.387(6) . ?
C4 N1 1.444(5) . ?
C5 C6 1.413(6) . ?
C5 C10 1.497(9) . ?
C6 C7 1.382(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(6) . ?
C10 C11 1.531(5) . ?
C10 C12 1.532(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(6) . ?
C13 C14 1.533(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(5) . ?
C16 C21 1.400(6) . ?
C16 N2 1.449(5) . ?
C17 C18 1.389(6) . ?
C17 C22 1.530(6) . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.509(6) . ?
C22 C24 1.510(7) . ?
C22 C23 1.513(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(7) . ?
C25 C26 1.534(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.341(5) . ?
C28 N3 1.359(5) . ?
C28 Au1 2.013(4) . ?
C29 C30 1.347(7) . ?
C29 N3 1.390(6) . ?
C29 H29 0.9500 . ?
C30 N4 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 C36 1.398(6) . ?
C31 N3 1.431(7) . ?
C32 C33 1.381(6) . ?
C32 C37 1.502(6) . ?
C33 C34 1.394(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(7) . ?
C34 C38 1.515(6) . ?
C35 C36 1.403(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.504(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.465(5) . ?
C40 C41 1.515(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.440(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.201(5) . ?
C42 N5 1.346(6) . ?
C42 O1 1.366(5) . ?
C43 N5 1.461(6) . ?
C43 C44 1.490(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C57 1.381(7) . ?
C44 C45 1.418(6) . ?
C45 C58 1.426(6) . ?
C45 C46 1.446(6) . ?
C46 C47 1.346(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.438(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(6) . ?
C48 C59 1.416(6) . ?
C49 C50 1.383(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(6) . ?
C51 H51 0.9500 . ?
C52 C59 1.416(6) . ?
C52 C53 1.418(6) . ?
C53 C54 1.367(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.427(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.406(6) . ?
C55 C58 1.408(6) . ?
C56 C57 1.388(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.428(6) . ?
N5 H5N 0.86(3) . ?
F1 P1 1.588(3) . ?
F2 P1 1.588(3) . ?
F3 P1 1.576(4) . ?
F4 P1 1.593(4) . ?
F5 P1 1.564(3) . ?
F6 P1 1.573(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.5(3) . . ?
N2 C1 Au1 126.0(3) . . ?
N1 C1 Au1 128.4(3) . . ?
C3 C2 N1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 124.9(4) . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 117.0(4) . . ?
C4 C5 C6 116.0(5) . . ?
C4 C5 C10 123.3(4) . . ?
C6 C5 C10 120.7(5) . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.6(4) . . ?
C4 C9 C13 122.9(4) . . ?
C8 C9 C13 120.4(4) . . ?
C5 C10 C11 111.2(6) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 C12 111.7(5) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 110.8(4) . . ?
C9 C13 C14 112.6(4) . . ?
C15 C13 C14 111.1(4) . . ?
C9 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.6(4) . . ?
C17 C16 N2 118.4(3) . . ?
C21 C16 N2 118.0(3) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C22 119.9(4) . . ?
C16 C17 C22 122.4(4) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 C25 120.2(4) . . ?
C16 C21 C25 122.9(4) . . ?
C24 C22 C23 111.8(6) . . ?
C24 C22 C17 110.7(4) . . ?
C23 C22 C17 111.6(4) . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C17 C22 H22 107.5 . . ?
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 . . ?
C21 C25 C27 113.0(4) . . ?
C21 C25 C26 110.8(4) . . ?
C27 C25 C26 110.2(4) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 105.3(4) . . ?
N4 C28 Au1 128.6(3) . . ?
N3 C28 Au1 126.1(3) . . ?
C30 C29 N3 107.0(4) . . ?
C30 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
C29 C30 N4 106.5(4) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
C32 C31 C36 123.0(4) . . ?
C32 C31 N3 119.7(4) . . ?
C36 C31 N3 117.3(4) . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 C37 121.5(4) . . ?
C31 C32 C37 120.6(4) . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 C38 120.5(4) . . ?
C33 C34 C38 120.4(4) . . ?
C34 C35 C36 122.1(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 116.5(4) . . ?
C31 C36 C39 122.1(4) . . ?
C35 C36 C39 121.4(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 110.9(4) . . ?
N4 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
O1 C41 C40 109.9(3) . . ?
O1 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O2 C42 N5 126.6(4) . . ?
O2 C42 O1 123.5(4) . . ?
N5 C42 O1 109.8(4) . . ?
N5 C43 C44 111.8(4) . . ?
N5 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N5 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C57 C44 C45 118.6(4) . . ?
C57 C44 C43 119.5(4) . . ?
C45 C44 C43 121.8(4) . . ?
C44 C45 C58 119.2(4) . . ?
C44 C45 C46 122.4(4) . . ?
C58 C45 C46 118.4(4) . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 121.9(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C59 119.2(4) . . ?
C49 C48 C47 122.7(4) . . ?
C59 C48 C47 118.1(4) . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 121.5(5) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C59 119.1(4) . . ?
C51 C52 C53 121.1(4) . . ?
C59 C52 C53 119.8(4) . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C58 118.1(4) . . ?
C56 C55 C54 121.7(4) . . ?
C58 C55 C54 120.2(4) . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C44 C57 C56 122.5(5) . . ?
C44 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C55 C58 C45 121.1(4) . . ?
C55 C58 C59 119.4(4) . . ?
C45 C58 C59 119.5(4) . . ?
C52 C59 C48 119.9(4) . . ?
C52 C59 C58 119.4(4) . . ?
C48 C59 C58 120.7(4) . . ?
C1 N1 C2 110.5(3) . . ?
C1 N1 C4 123.3(3) . . ?
C2 N1 C4 125.9(3) . . ?
C1 N2 C3 110.3(3) . . ?
C1 N2 C16 124.6(3) . . ?
C3 N2 C16 124.8(3) . . ?
C28 N3 C29 110.1(4) . . ?
C28 N3 C31 125.2(4) . . ?
C29 N3 C31 124.5(4) . . ?
C28 N4 C30 111.1(4) . . ?
C28 N4 C40 124.0(3) . . ?
C30 N4 C40 124.1(4) . . ?
C42 N5 C43 121.4(4) . . ?
C42 N5 H5N 110(6) . . ?
C43 N5 H5N 128(6) . . ?
C42 O1 C41 115.4(3) . . ?
F5 P1 F6 90.6(2) . . ?
F5 P1 F3 178.7(3) . . ?
F6 P1 F3 90.3(3) . . ?
F5 P1 F1 89.2(2) . . ?
F6 P1 F1 89.8(2) . . ?
F3 P1 F1 89.8(2) . . ?
F5 P1 F2 90.7(2) . . ?
F6 P1 F2 90.8(2) . . ?
F3 P1 F2 90.2(2) . . ?
F1 P1 F2 179.4(2) . . ?
F5 P1 F4 89.7(3) . . ?
F6 P1 F4 179.7(3) . . ?
F3 P1 F4 89.4(3) . . ?
F1 P1 F4 90.4(2) . . ?
F2 P1 F4 89.1(2) . . ?
C28 Au1 C1 178.20(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.1(5) . . . . ?
C9 C4 C5 C6 -1.8(7) . . . . ?
N1 C4 C5 C6 175.8(4) . . . . ?
C9 C4 C5 C10 177.3(4) . . . . ?
N1 C4 C5 C10 -5.1(7) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C10 C5 C6 C7 -179.0(5) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C6 C7 C8 C9 -1.8(7) . . . . ?
C5 C4 C9 C8 1.6(7) . . . . ?
N1 C4 C9 C8 -176.0(4) . . . . ?
C5 C4 C9 C13 179.9(5) . . . . ?
N1 C4 C9 C13 2.3(6) . . . . ?
C7 C8 C9 C4 0.2(7) . . . . ?
C7 C8 C9 C13 -178.1(4) . . . . ?
C4 C5 C10 C11 -125.8(5) . . . . ?
C6 C5 C10 C11 53.2(6) . . . . ?
C4 C5 C10 C12 109.2(6) . . . . ?
C6 C5 C10 C12 -71.8(6) . . . . ?
C4 C9 C13 C15 -104.8(5) . . . . ?
C8 C9 C13 C15 73.4(6) . . . . ?
C4 C9 C13 C14 130.1(5) . . . . ?
C8 C9 C13 C14 -51.7(6) . . . . ?
C21 C16 C17 C18 1.4(6) . . . . ?
N2 C16 C17 C18 -179.5(3) . . . . ?
C21 C16 C17 C22 -179.6(4) . . . . ?
N2 C16 C17 C22 -0.5(6) . . . . ?
C16 C17 C18 C19 -1.4(6) . . . . ?
C22 C17 C18 C19 179.5(4) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
C19 C20 C21 C25 -178.6(4) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
N2 C16 C21 C20 -179.3(4) . . . . ?
C17 C16 C21 C25 177.3(4) . . . . ?
N2 C16 C21 C25 -1.8(6) . . . . ?
C18 C17 C22 C24 76.4(6) . . . . ?
C16 C17 C22 C24 -102.7(6) . . . . ?
C18 C17 C22 C23 -48.9(6) . . . . ?
C16 C17 C22 C23 132.1(5) . . . . ?
C20 C21 C25 C27 -45.6(6) . . . . ?
C16 C21 C25 C27 137.0(4) . . . . ?
C20 C21 C25 C26 78.6(5) . . . . ?
C16 C21 C25 C26 -98.8(5) . . . . ?
N3 C29 C30 N4 -1.0(5) . . . . ?
C36 C31 C32 C33 -3.0(6) . . . . ?
N3 C31 C32 C33 175.9(3) . . . . ?
C36 C31 C32 C37 177.6(4) . . . . ?
N3 C31 C32 C37 -3.6(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C37 C32 C33 C34 179.9(4) . . . . ?
C32 C33 C34 C35 2.3(6) . . . . ?
C32 C33 C34 C38 -177.6(4) . . . . ?
C33 C34 C35 C36 -3.0(7) . . . . ?
C38 C34 C35 C36 177.0(4) . . . . ?
C32 C31 C36 C35 2.4(6) . . . . ?
N3 C31 C36 C35 -176.5(4) . . . . ?
C32 C31 C36 C39 -177.8(4) . . . . ?
N3 C31 C36 C39 3.4(6) . . . . ?
C34 C35 C36 C31 0.7(7) . . . . ?
C34 C35 C36 C39 -179.2(5) . . . . ?
N4 C40 C41 O1 54.3(5) . . . . ?
N5 C43 C44 C57 -109.3(5) . . . . ?
N5 C43 C44 C45 68.8(6) . . . . ?
C57 C44 C45 C58 2.1(7) . . . . ?
C43 C44 C45 C58 -176.0(4) . . . . ?
C57 C44 C45 C46 -178.0(4) . . . . ?
C43 C44 C45 C46 3.8(7) . . . . ?
C44 C45 C46 C47 -177.3(4) . . . . ?
C58 C45 C46 C47 2.6(6) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C46 C47 C48 C49 179.5(5) . . . . ?
C46 C47 C48 C59 -2.7(7) . . . . ?
C59 C48 C49 C50 -0.6(7) . . . . ?
C47 C48 C49 C50 177.2(4) . . . . ?
C48 C49 C50 C51 0.9(7) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C50 C51 C52 C59 -0.8(7) . . . . ?
C50 C51 C52 C53 178.5(4) . . . . ?
C51 C52 C53 C54 176.8(4) . . . . ?
C59 C52 C53 C54 -3.9(6) . . . . ?
C52 C53 C54 C55 4.8(7) . . . . ?
C53 C54 C55 C56 176.0(4) . . . . ?
C53 C54 C55 C58 -3.5(7) . . . . ?
C58 C55 C56 C57 1.5(6) . . . . ?
C54 C55 C56 C57 -178.0(5) . . . . ?
C45 C44 C57 C56 -0.5(8) . . . . ?
C43 C44 C57 C56 177.6(4) . . . . ?
C55 C56 C57 C44 -1.3(8) . . . . ?
C56 C55 C58 C45 0.1(6) . . . . ?
C54 C55 C58 C45 179.6(4) . . . . ?
C56 C55 C58 C59 -178.3(4) . . . . ?
C54 C55 C58 C59 1.2(6) . . . . ?
C44 C45 C58 C55 -1.9(6) . . . . ?
C46 C45 C58 C55 178.3(4) . . . . ?
C44 C45 C58 C59 176.5(4) . . . . ?
C46 C45 C58 C59 -3.4(6) . . . . ?
C51 C52 C59 C48 1.1(6) . . . . ?
C53 C52 C59 C48 -178.3(4) . . . . ?
C51 C52 C59 C58 -179.0(4) . . . . ?
C53 C52 C59 C58 1.6(6) . . . . ?
C49 C48 C59 C52 -0.4(6) . . . . ?
C47 C48 C59 C52 -178.3(4) . . . . ?
C49 C48 C59 C58 179.7(4) . . . . ?
C47 C48 C59 C58 1.9(6) . . . . ?
C55 C58 C59 C52 -0.3(6) . . . . ?
C45 C58 C59 C52 -178.7(4) . . . . ?
C55 C58 C59 C48 179.5(4) . . . . ?
C45 C58 C59 C48 1.2(6) . . . . ?
N2 C1 N1 C2 -0.3(4) . . . . ?
Au1 C1 N1 C2 -177.1(3) . . . . ?
N2 C1 N1 C4 -174.8(3) . . . . ?
Au1 C1 N1 C4 8.4(6) . . . . ?
C3 C2 N1 C1 -0.5(5) . . . . ?
C3 C2 N1 C4 173.8(4) . . . . ?
C5 C4 N1 C1 -94.0(5) . . . . ?
C9 C4 N1 C1 83.8(5) . . . . ?
C5 C4 N1 C2 92.3(5) . . . . ?
C9 C4 N1 C2 -89.9(5) . . . . ?
N1 C1 N2 C3 1.0(4) . . . . ?
Au1 C1 N2 C3 177.9(3) . . . . ?
N1 C1 N2 C16 175.1(3) . . . . ?
Au1 C1 N2 C16 -8.1(5) . . . . ?
C2 C3 N2 C1 -1.4(5) . . . . ?
C2 C3 N2 C16 -175.4(3) . . . . ?
C17 C16 N2 C1 -80.5(5) . . . . ?
C21 C16 N2 C1 98.6(4) . . . . ?
C17 C16 N2 C3 92.7(4) . . . . ?
C21 C16 N2 C3 -88.1(5) . . . . ?
N4 C28 N3 C29 -0.7(5) . . . . ?
Au1 C28 N3 C29 178.6(3) . . . . ?
N4 C28 N3 C31 174.2(4) . . . . ?
Au1 C28 N3 C31 -6.5(6) . . . . ?
C30 C29 N3 C28 1.1(6) . . . . ?
C30 C29 N3 C31 -173.9(4) . . . . ?
C32 C31 N3 C28 93.6(5) . . . . ?
C36 C31 N3 C28 -87.5(5) . . . . ?
C32 C31 N3 C29 -92.2(5) . . . . ?
C36 C31 N3 C29 86.7(6) . . . . ?
N3 C28 N4 C30 0.1(5) . . . . ?
Au1 C28 N4 C30 -179.2(3) . . . . ?
N3 C28 N4 C40 -170.2(4) . . . . ?
Au1 C28 N4 C40 10.5(6) . . . . ?
C29 C30 N4 C28 0.5(5) . . . . ?
C29 C30 N4 C40 170.8(4) . . . . ?
C41 C40 N4 C28 76.6(5) . . . . ?
C41 C40 N4 C30 -92.5(5) . . . . ?
O2 C42 N5 C43 -2.1(7) . . . . ?
O1 C42 N5 C43 177.3(4) . . . . ?
C44 C43 N5 C42 -119.3(5) . . . . ?
O2 C42 O1 C41 9.1(6) . . . . ?
N5 C42 O1 C41 -170.4(4) . . . . ?
C40 C41 O1 C42 81.8(4) . . . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.059



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1940594'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 N2, C22 H25 N3 O2, Au, 0.25 C H2 Cl2'
_chemical_formula_sum            'C49 H61 Au Cl0.50 F6 N5 O2 P'
_chemical_formula_weight         1111.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1145(6)
_cell_length_b                   18.0534(9)
_cell_length_c                   25.6124(14)
_cell_angle_alpha                83.682(4)
_cell_angle_beta                 84.131(5)
_cell_angle_gamma                78.693(5)
_cell_volume                     4991.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6690
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      68.2

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    6.636
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed micro-focus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28263
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         69.032
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             18007
_reflns_number_gt                13122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_cell_refinement       
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_data_reduction        
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'

_computing_structure_solution    
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'




_refine_special_details          
;
There are two Au complexes in the asymmetric unit.  Both have some portion of 
the complex that is disordered.  In one complex, the benzyl carbamate portion of the 
carbene ligand was disordered.  In the other complex, the disorder extended to the 
entire carbene and the Au ion.  Due to the proximity to a crystallographic inversion 
center, the site occupancy factors were fixed at 1/2.  Displacement parameter 
restraints and geometric restraints were applied to the disordered groups.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.4412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18007
_refine_ls_number_parameters     1565
_refine_ls_number_restraints     1851
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.3679(19) 0.4545(11) 0.0705(8) 0.075(5) Uani 0.5 1 d . U P A 1
H5 H 0.416091 0.430040 0.045991 0.090 Uiso 0.5 1 calc R U P A 1
O1 O 0.3004(13) 0.3437(7) 0.0888(5) 0.047(3) Uani 0.5 1 d D U P A 1
O2 O 0.2509(18) 0.4407(12) 0.1469(9) 0.061(5) Uani 0.5 1 d . U P A 1
C41 C 0.2286(13) 0.2984(9) 0.1239(6) 0.033(4) Uani 0.5 1 d D U P A 1
H41A H 0.167285 0.282420 0.104214 0.039 Uiso 0.5 1 calc R U P A 1
H41B H 0.183708 0.328807 0.152100 0.039 Uiso 0.5 1 calc R U P A 1
C42 C 0.3000(18) 0.4170(11) 0.1058(7) 0.045(4) Uani 0.5 1 d . U P A 1
C43 C 0.363(2) 0.5386(12) 0.0717(10) 0.075(7) Uani 0.5 1 d D U P A 1
H43A H 0.318415 0.553671 0.105412 0.090 Uiso 0.5 1 calc R U P A 1
H43B H 0.313617 0.565516 0.043073 0.090 Uiso 0.5 1 calc R U P A 1
C44 C 0.484(2) 0.5675(14) 0.0663(8) 0.091(3) Uani 0.5 1 d D U P A 1
C45 C 0.5866(17) 0.5190(14) 0.0838(7) 0.094(3) Uani 0.5 1 d D U P A 1
H45 H 0.580013 0.469298 0.098708 0.113 Uiso 0.5 1 calc R U P A 1
C46 C 0.696(2) 0.5411(14) 0.0800(8) 0.094(4) Uani 0.5 1 d D U P A 1
H46 H 0.767473 0.508212 0.091892 0.113 Uiso 0.5 1 calc R U P A 1
C47 C 0.699(2) 0.6146(14) 0.0579(8) 0.094(4) Uani 0.5 1 d D U P A 1
H47 H 0.774692 0.632179 0.054581 0.112 Uiso 0.5 1 calc R U P A 1
C48 C 0.594(2) 0.6634(14) 0.0402(9) 0.093(4) Uani 0.5 1 d D U P A 1
H48 H 0.601122 0.713243 0.025509 0.112 Uiso 0.5 1 calc R U P A 1
C49 C 0.4817(18) 0.6414(11) 0.0436(9) 0.091(4) Uani 0.5 1 d D U P A 1
H49 H 0.409607 0.673488 0.031584 0.110 Uiso 0.5 1 calc R U P A 1
N5A N 0.294(2) 0.4440(12) 0.0624(9) 0.081(6) Uani 0.5 1 d . U P A 2
H5A H 0.316881 0.425302 0.031876 0.097 Uiso 0.5 1 calc R U P A 2
O1A O 0.2443(17) 0.3344(8) 0.0860(6) 0.072(5) Uani 0.5 1 d D U P A 2
O2A O 0.2106(17) 0.4212(10) 0.1457(8) 0.054(4) Uani 0.5 1 d . U P A 2
C41A C 0.2005(14) 0.2785(12) 0.1239(9) 0.063(8) Uani 0.5 1 d D U P A 2
H41C H 0.155781 0.247160 0.106353 0.076 Uiso 0.5 1 calc R U P A 2
H41D H 0.143465 0.303709 0.151655 0.076 Uiso 0.5 1 calc R U P A 2
C42A C 0.251(2) 0.3960(15) 0.1023(10) 0.063(6) Uani 0.5 1 d . U P A 2
C43A C 0.307(2) 0.5190(11) 0.0650(10) 0.073(6) Uani 0.5 1 d D U P A 2
H43C H 0.259751 0.537059 0.097508 0.088 Uiso 0.5 1 calc R U P A 2
H43D H 0.267794 0.550196 0.034793 0.088 Uiso 0.5 1 calc R U P A 2
C44A C 0.437(2) 0.5348(14) 0.0645(8) 0.091(4) Uani 0.5 1 d D U P A 2
C45A C 0.5309(18) 0.4742(13) 0.0739(7) 0.094(4) Uani 0.5 1 d D U P A 2
H45A H 0.512683 0.424660 0.081229 0.113 Uiso 0.5 1 calc R U P A 2
C46A C 0.649(2) 0.4837(14) 0.0730(8) 0.098(4) Uani 0.5 1 d D U P A 2
H46A H 0.713954 0.442144 0.079382 0.118 Uiso 0.5 1 calc R U P A 2
C47A C 0.669(2) 0.5573(15) 0.0621(8) 0.097(3) Uani 0.5 1 d D U P A 2
H47A H 0.750077 0.566705 0.061101 0.116 Uiso 0.5 1 calc R U P A 2
C48A C 0.5719(19) 0.6180(15) 0.0526(9) 0.096(3) Uani 0.5 1 d D U P A 2
H48A H 0.590379 0.667515 0.045202 0.115 Uiso 0.5 1 calc R U P A 2
C49A C 0.4511(19) 0.6099(12) 0.0533(9) 0.092(4) Uani 0.5 1 d D U P A 2
H49A H 0.384931 0.651040 0.046878 0.111 Uiso 0.5 1 calc R U P A 2
C1 C 0.0461(6) 0.2549(3) 0.3158(3) 0.0294(14) Uani 1 1 d . U . . .
C2 C -0.1536(7) 0.2508(4) 0.3414(3) 0.0403(17) Uani 1 1 d . U . . .
H2 H -0.239525 0.253912 0.340005 0.048 Uiso 1 1 calc R U . . .
C3 C -0.0907(7) 0.2349(4) 0.3846(3) 0.0386(17) Uani 1 1 d . U . . .
H3 H -0.123715 0.224046 0.419715 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1290(6) 0.2304(4) 0.4025(3) 0.0317(15) Uani 1 1 d . U . . .
C5 C 0.1979(7) 0.1583(4) 0.4152(3) 0.0341(16) Uani 1 1 d . U . . .
C6 C 0.2928(7) 0.1529(4) 0.4472(3) 0.0375(17) Uani 1 1 d . U . . .
H6 H 0.342039 0.104868 0.456374 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3162(7) 0.2179(4) 0.4660(3) 0.0386(17) Uani 1 1 d . U . . .
H7 H 0.382084 0.213850 0.487696 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2452(7) 0.2877(4) 0.4535(3) 0.0385(17) Uani 1 1 d . U . . .
H8 H 0.261800 0.331198 0.467139 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1490(7) 0.2955(4) 0.4211(3) 0.0358(16) Uani 1 1 d . U . . .
C10 C 0.1732(8) 0.0874(4) 0.3933(3) 0.0436(19) Uani 1 1 d . U . . .
H10 H 0.117630 0.103846 0.364170 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2895(10) 0.0384(6) 0.3720(5) 0.077(3) Uani 1 1 d . U . . .
H11A H 0.333712 0.068688 0.345391 0.115 Uiso 1 1 calc R U . . .
H11B H 0.268707 -0.003811 0.355892 0.115 Uiso 1 1 calc R U . . .
H11C H 0.341804 0.018258 0.400806 0.115 Uiso 1 1 calc R U . . .
C12 C 0.1078(9) 0.0406(5) 0.4373(4) 0.058(2) Uani 1 1 d . U . . .
H12A H 0.085528 -0.002377 0.422628 0.088 Uiso 1 1 calc R U . . .
H12B H 0.033172 0.072657 0.451904 0.088 Uiso 1 1 calc R U . . .
H12C H 0.163120 0.021584 0.465183 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0713(7) 0.3734(4) 0.4076(3) 0.0374(16) Uani 1 1 d . U . . .
H13 H 0.007508 0.365982 0.384779 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0030(10) 0.4070(6) 0.4567(4) 0.071(3) Uani 1 1 d . U . . .
H14A H -0.051074 0.373190 0.473986 0.107 Uiso 1 1 calc R U . . .
H14B H -0.046453 0.456782 0.446641 0.107 Uiso 1 1 calc R U . . .
H14C H 0.062596 0.412617 0.480939 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1458(9) 0.4264(5) 0.3760(4) 0.064(3) Uani 1 1 d . U . . .
H15A H 0.206879 0.437202 0.397713 0.097 Uiso 1 1 calc R U . . .
H15B H 0.091180 0.473831 0.364930 0.097 Uiso 1 1 calc R U . . .
H15C H 0.187988 0.402730 0.344827 0.097 Uiso 1 1 calc R U . . .
C16 C -0.0967(6) 0.2795(4) 0.2448(3) 0.0364(16) Uani 1 1 d . U . . .
C17 C -0.1083(7) 0.2206(5) 0.2158(4) 0.051(2) Uani 1 1 d . U . . .
C18 C -0.1327(9) 0.2390(7) 0.1628(4) 0.067(3) Uani 1 1 d . U . . .
H18 H -0.139629 0.200266 0.141643 0.081 Uiso 1 1 calc R U . . .
C19 C -0.1465(9) 0.3120(8) 0.1419(4) 0.072(3) Uani 1 1 d . U . . .
H19 H -0.163249 0.323649 0.105950 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1371(9) 0.3691(6) 0.1706(4) 0.063(3) Uani 1 1 d . U . . .
H20 H -0.147568 0.419634 0.154357 0.076 Uiso 1 1 calc R U . . .
C21 C -0.1120(7) 0.3551(5) 0.2243(3) 0.046(2) Uani 1 1 d . U . . .
C22 C -0.0924(9) 0.1406(5) 0.2411(5) 0.066(3) Uani 1 1 d . U . . .
H22 H -0.107542 0.144392 0.279914 0.080 Uiso 1 1 calc R U . . .
C23 C 0.0395(11) 0.0987(7) 0.2318(7) 0.107(5) Uani 1 1 d . U . . .
H23A H 0.050124 0.049755 0.253232 0.161 Uiso 1 1 calc R U . . .
H23B H 0.096006 0.129092 0.241748 0.161 Uiso 1 1 calc R U . . .
H23C H 0.057359 0.090095 0.194441 0.161 Uiso 1 1 calc R U . . .
C24 C -0.1846(10) 0.0962(7) 0.2269(6) 0.087(4) Uani 1 1 d . U . . .
H24A H -0.267783 0.126445 0.231382 0.131 Uiso 1 1 calc R U . . .
H24B H -0.179564 0.048829 0.249955 0.131 Uiso 1 1 calc R U . . .
H24C H -0.166234 0.084544 0.190104 0.131 Uiso 1 1 calc R U . . .
C25 C -0.1075(8) 0.4179(4) 0.2575(4) 0.050(2) Uani 1 1 d . U . . .
H25 H -0.062304 0.394215 0.288824 0.060 Uiso 1 1 calc R U . . .
C26 C -0.2360(10) 0.4527(6) 0.2782(5) 0.075(3) Uani 1 1 d . U . . .
H26A H -0.285074 0.473774 0.248510 0.113 Uiso 1 1 calc R U . . .
H26B H -0.231878 0.493168 0.300103 0.113 Uiso 1 1 calc R U . . .
H26C H -0.274420 0.413605 0.299379 0.113 Uiso 1 1 calc R U . . .
C27 C -0.0377(10) 0.4782(6) 0.2298(5) 0.076(3) Uani 1 1 d . U . . .
H27A H 0.045132 0.453871 0.217017 0.114 Uiso 1 1 calc R U . . .
H27B H -0.031645 0.514591 0.254742 0.114 Uiso 1 1 calc R U . . .
H27C H -0.081937 0.504922 0.200000 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3608(7) 0.2807(4) 0.2280(3) 0.0411(18) Uani 1 1 d . U . . .
C29 C 0.5478(8) 0.3054(5) 0.1992(4) 0.051(2) Uani 1 1 d . U . . .
H29 H 0.624302 0.321535 0.198756 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5082(8) 0.2743(5) 0.1604(4) 0.057(2) Uani 1 1 d . U . . .
H30 H 0.550455 0.265264 0.126849 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4629(7) 0.3427(4) 0.2879(3) 0.0380(17) Uani 1 1 d . U . . .
C32 C 0.4913(7) 0.2971(4) 0.3336(4) 0.0423(18) Uani 1 1 d . U . . .
C33 C 0.5045(6) 0.3321(5) 0.3791(3) 0.0405(17) Uani 1 1 d . U . . .
H33 H 0.524458 0.301587 0.410790 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4887(8) 0.4105(5) 0.3777(4) 0.051(2) Uani 1 1 d . U . . .
C35 C 0.4566(7) 0.4544(4) 0.3300(3) 0.047(2) Uani 1 1 d . U . . .
H35 H 0.443547 0.508150 0.329111 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4436(7) 0.4226(4) 0.2850(4) 0.0447(19) Uani 1 1 d . U . . .
C37 C 0.5098(8) 0.2108(4) 0.3364(4) 0.049(2) Uani 1 1 d . U . . .
H37A H 0.429614 0.195466 0.337534 0.074 Uiso 1 1 calc R U . . .
H37B H 0.550335 0.188587 0.368194 0.074 Uiso 1 1 calc R U . . .
H37C H 0.561190 0.192866 0.305188 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5024(9) 0.4461(6) 0.4270(4) 0.061(2) Uani 1 1 d . U . . .
H38A H 0.422666 0.455838 0.447614 0.091 Uiso 1 1 calc R U . . .
H38B H 0.531330 0.494064 0.417091 0.091 Uiso 1 1 calc R U . . .
H38C H 0.562244 0.411568 0.448080 0.091 Uiso 1 1 calc R U . . .
C39 C 0.4114(9) 0.4704(4) 0.2354(4) 0.060(3) Uani 1 1 d . U . . .
H39A H 0.389864 0.523815 0.242497 0.090 Uiso 1 1 calc R U . . .
H39B H 0.341026 0.455334 0.222052 0.090 Uiso 1 1 calc R U . . .
H39C H 0.482034 0.463430 0.209024 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3115(9) 0.2289(5) 0.1481(3) 0.055(2) Uani 1 1 d D U . . .
H40A H 0.262264 0.196209 0.171086 0.066 Uiso 1 1 calc R U . A 1
H40B H 0.359742 0.198981 0.120249 0.066 Uiso 1 1 calc R U . A 1
C50 C 0.6687(5) 0.8460(4) 0.2914(3) 0.0277(14) Uani 1 1 d . U . . .
C51 C 0.4690(6) 0.8486(4) 0.3172(3) 0.0351(16) Uani 1 1 d . U . . .
C52 C 0.5308(6) 0.8437(4) 0.3615(3) 0.0336(15) Uani 1 1 d . U . . .
C53 C 0.5294(6) 0.8529(4) 0.2203(3) 0.0291(14) Uani 1 1 d . U . . .
C54 C 0.5472(6) 0.7854(4) 0.1970(3) 0.0338(15) Uani 1 1 d . U . . .
C55 C 0.5227(7) 0.7905(5) 0.1441(3) 0.0415(18) Uani 1 1 d . U . . .
H55 H 0.535036 0.745345 0.126753 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4811(7) 0.8595(5) 0.1163(3) 0.0453(19) Uani 1 1 d . U . . .
H56 H 0.462524 0.861552 0.080681 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4668(7) 0.9256(5) 0.1410(3) 0.0457(19) Uani 1 1 d . U . . .
H57 H 0.440557 0.972965 0.121638 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4897(7) 0.9244(4) 0.1930(3) 0.0389(17) Uani 1 1 d . U . . .
C59 C 0.5946(8) 0.7092(4) 0.2257(4) 0.047(2) Uani 1 1 d . U . . .
H59 H 0.614730 0.718153 0.261391 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4941(12) 0.6606(7) 0.2333(6) 0.099(4) Uani 1 1 d . U . . .
H60A H 0.488487 0.639630 0.200101 0.149 Uiso 1 1 calc R U . . .
H60B H 0.414884 0.692184 0.243745 0.149 Uiso 1 1 calc R U . . .
H60C H 0.514797 0.619125 0.260771 0.149 Uiso 1 1 calc R U . . .
C61 C 0.7092(10) 0.6664(6) 0.1983(5) 0.084(4) Uani 1 1 d . U . . .
H61A H 0.774094 0.696827 0.194478 0.126 Uiso 1 1 calc R U . . .
H61B H 0.691439 0.656220 0.163319 0.126 Uiso 1 1 calc R U . . .
H61C H 0.736741 0.618291 0.219113 0.126 Uiso 1 1 calc R U . . .
C62 C 0.4725(8) 0.9968(5) 0.2192(4) 0.051(2) Uani 1 1 d . U . . .
H62 H 0.502190 0.983949 0.255240 0.061 Uiso 1 1 calc R U . . .
C63 C 0.3408(9) 1.0344(5) 0.2250(4) 0.064(3) Uani 1 1 d . U . . .
H63A H 0.293576 1.000991 0.247637 0.096 Uiso 1 1 calc R U . . .
H63B H 0.308330 1.044909 0.190250 0.096 Uiso 1 1 calc R U . . .
H63C H 0.333708 1.082160 0.240972 0.096 Uiso 1 1 calc R U . . .
C64 C 0.5464(11) 1.0525(6) 0.1892(6) 0.100(5) Uani 1 1 d . U . . .
H64A H 0.538783 1.096879 0.208970 0.150 Uiso 1 1 calc R U . . .
H64B H 0.515031 1.068571 0.154517 0.150 Uiso 1 1 calc R U . . .
H64C H 0.633203 1.028019 0.184614 0.150 Uiso 1 1 calc R U . . .
C65 C 0.7529(6) 0.8295(4) 0.3772(3) 0.0292(14) Uani 1 1 d . U . . .
C66 C 0.8110(6) 0.7551(4) 0.3910(3) 0.0315(15) Uani 1 1 d . U . . .
C67 C 0.9079(7) 0.7431(4) 0.4223(3) 0.0380(17) Uani 1 1 d . U . . .
H67 H 0.948489 0.692786 0.431918 0.046 Uiso 1 1 calc R U . . .
C68 C 0.9464(7) 0.8031(4) 0.4398(3) 0.0413(18) Uani 1 1 d . U . . .
H68 H 1.014642 0.793962 0.460708 0.050 Uiso 1 1 calc R U . . .
C69 C 0.8862(7) 0.8771(4) 0.4272(3) 0.0402(18) Uani 1 1 d . U . . .
H69 H 0.912669 0.917829 0.440411 0.048 Uiso 1 1 calc R U . . .
C70 C 0.7875(7) 0.8927(4) 0.3954(3) 0.0368(16) Uani 1 1 d . U . . .
C71 C 0.7693(7) 0.6874(4) 0.3705(3) 0.0363(16) Uani 1 1 d . U . . .
H71 H 0.699349 0.708231 0.348270 0.044 Uiso 1 1 calc R U . . .
C72 C 0.7228(8) 0.6349(5) 0.4162(3) 0.050(2) Uani 1 1 d . U . . .
H72A H 0.788592 0.615574 0.439572 0.074 Uiso 1 1 calc R U . . .
H72B H 0.698137 0.592340 0.402065 0.074 Uiso 1 1 calc R U . . .
H72C H 0.651837 0.663417 0.435984 0.074 Uiso 1 1 calc R U . . .
C73 C 0.8716(9) 0.6440(6) 0.3363(4) 0.063(3) Uani 1 1 d . U . . .
H73A H 0.940471 0.621393 0.357506 0.095 Uiso 1 1 calc R U . . .
H73B H 0.899558 0.678625 0.307456 0.095 Uiso 1 1 calc R U . . .
H73C H 0.841433 0.603795 0.321705 0.095 Uiso 1 1 calc R U . . .
C74 C 0.7201(8) 0.9723(4) 0.3824(3) 0.0454(19) Uani 1 1 d . U . . .
H74 H 0.676339 0.973464 0.349969 0.054 Uiso 1 1 calc R U . . .
C75 C 0.8057(9) 1.0309(5) 0.3725(4) 0.067(3) Uani 1 1 d . U . . .
H75A H 0.869615 1.015851 0.344356 0.101 Uiso 1 1 calc R U . . .
H75B H 0.844278 1.033121 0.404866 0.101 Uiso 1 1 calc R U . . .
H75C H 0.757557 1.080869 0.361978 0.101 Uiso 1 1 calc R U . . .
C76 C 0.6249(8) 0.9967(4) 0.4276(3) 0.050(2) Uani 1 1 d . U . . .
H76A H 0.667217 1.003731 0.457939 0.075 Uiso 1 1 calc R U . . .
H76B H 0.575020 0.957431 0.437598 0.075 Uiso 1 1 calc R U . . .
H76C H 0.571570 1.044489 0.416305 0.075 Uiso 1 1 calc R U . . .
N1 N 0.0313(5) 0.2372(3) 0.3684(2) 0.0307(12) Uani 1 1 d . U . . .
N2 N -0.0685(5) 0.2618(3) 0.2991(2) 0.0338(13) Uani 1 1 d . U . . .
N3 N 0.4552(6) 0.3092(3) 0.2401(3) 0.0378(14) Uani 1 1 d . U . . .
N4 N 0.3933(7) 0.2580(4) 0.1789(3) 0.0442(16) Uani 1 1 d . U . . .
N6 N 0.5548(5) 0.8505(3) 0.2747(2) 0.0286(12) Uani 1 1 d . U . . .
N7 N 0.6527(5) 0.8428(3) 0.3436(2) 0.0286(12) Uani 1 1 d . U . . .
F1 F 0.6678(4) 0.1992(3) 0.45022(18) 0.0475(11) Uani 1 1 d . U . . .
F2 F 0.7170(4) 0.1734(3) 0.57262(18) 0.0535(13) Uani 1 1 d . U . . .
F3 F 0.6142(5) 0.1206(3) 0.52016(19) 0.0515(12) Uani 1 1 d . U . . .
F4 F 0.5702(4) 0.2462(3) 0.5251(2) 0.0516(12) Uani 1 1 d . U . . .
F5 F 0.7697(4) 0.2538(3) 0.50324(19) 0.0486(11) Uani 1 1 d . U . . .
F6 F 0.8153(4) 0.1283(3) 0.49748(19) 0.0498(11) Uani 1 1 d . U . . .
F7 F 0.2587(8) 0.7641(5) -0.0431(3) 0.122(3) Uani 1 1 d . U . . .
F8 F 0.3511(8) 0.9121(5) -0.0196(3) 0.114(3) Uani 1 1 d . U . . .
F9 F 0.2874(9) 0.8711(6) -0.0916(3) 0.130(3) Uani 1 1 d . U . . .
F10 F 0.1683(6) 0.8785(5) -0.0164(3) 0.107(3) Uani 1 1 d . U . . .
F11 F 0.3151(7) 0.8049(5) 0.0277(2) 0.092(2) Uani 1 1 d . U . . .
F12 F 0.4395(8) 0.8003(7) -0.0461(4) 0.135(4) Uani 1 1 d . U . . .
P1 P 0.69258(16) 0.18662(10) 0.51152(7) 0.0319(4) Uani 1 1 d . U . . .
P2 P 0.3019(3) 0.8394(2) -0.03184(11) 0.0800(10) Uani 1 1 d . U . . .
Au1 Au 0.20208(3) 0.26833(2) 0.27199(2) 0.02993(8) Uani 1 1 d . U . . .
Au2 Au 0.82275(13) 0.82795(6) 0.23853(6) 0.0267(2) Uani 0.5 1 d . U P B -1
N8 N 1.0843(12) 0.7859(6) 0.1880(5) 0.037(2) Uani 0.5 1 d . U P B -1
N9 N 0.9561(11) 0.8281(6) 0.1312(5) 0.041(2) Uani 0.5 1 d D U P B -1
N10 N 1.1086(12) 1.0056(8) 0.0527(5) 0.049(3) Uani 0.5 1 d D U P B -1
H10A H 1.106756 0.993157 0.020548 0.059 Uiso 0.5 1 calc R U P B -1
O12 O 1.0118(12) 0.9981(9) 0.1354(5) 0.068(4) Uani 0.5 1 d . U P B -1
O13 O 0.9291(10) 0.9687(6) 0.0656(4) 0.045(2) Uani 0.5 1 d . U P B -1
C80 C 1.1274(10) 0.7504(11) 0.2387(7) 0.032(3) Uani 0.5 1 d . U P B -1
C81 C 1.1433(9) 0.7966(11) 0.2764(6) 0.033(2) Uani 0.5 1 d . U P B -1
C82 C 1.1843(10) 0.7631(10) 0.3246(7) 0.034(2) Uani 0.5 1 d . U P B -1
H82 H 1.196093 0.793117 0.351206 0.041 Uiso 0.5 1 calc R U P B -1
C83 C 1.2079(13) 0.6827(12) 0.3328(9) 0.035(2) Uani 0.5 1 d . U P B -1
C84 C 1.1947(13) 0.638(2) 0.3004(9) 0.035(3) Uani 0.5 1 d . U P B -1
H84 H 1.211722 0.585009 0.308748 0.042 Uiso 0.5 1 calc R U P B -1
C85 C 1.1535(14) 0.6707(11) 0.2506(13) 0.034(2) Uani 0.5 1 d . U P B -1
C86 C 1.1173(12) 0.8835(9) 0.2667(6) 0.040(3) Uani 0.5 1 d . U P B -1
H86A H 1.122474 0.905497 0.299507 0.059 Uiso 0.5 1 calc R U P B -1
H86B H 1.034555 0.900745 0.254732 0.059 Uiso 0.5 1 calc R U P B -1
H86C H 1.178174 0.899664 0.239643 0.059 Uiso 0.5 1 calc R U P B -1
C87 C 1.2529(18) 0.6458(10) 0.3855(10) 0.048(4) Uani 0.5 1 d . U P B -1
H87A H 1.341323 0.645092 0.385336 0.071 Uiso 0.5 1 calc R U P B -1
H87B H 1.237793 0.593689 0.391053 0.071 Uiso 0.5 1 calc R U P B -1
H87C H 1.208511 0.674828 0.414016 0.071 Uiso 0.5 1 calc R U P B -1
C88 C 1.1323(18) 0.6234(9) 0.2054(9) 0.042(4) Uani 0.5 1 d . U P B -1
H88A H 1.197123 0.626024 0.176661 0.063 Uiso 0.5 1 calc R U P B -1
H88B H 1.051853 0.644245 0.192081 0.063 Uiso 0.5 1 calc R U P B -1
H88C H 1.134792 0.570348 0.219330 0.063 Uiso 0.5 1 calc R U P B -1
C77 C 0.9652(13) 0.8132(4) 0.1808(6) 0.038(2) Uani 0.5 1 d . U P B -1
C78 C 1.1530(15) 0.7843(7) 0.1401(7) 0.048(3) Uani 0.5 1 d . U P B -1
H78 H 1.239367 0.767663 0.133924 0.058 Uiso 0.5 1 calc R U P B -1
C79 C 1.0730(13) 0.8111(7) 0.1045(6) 0.052(2) Uani 0.58 1 d . U P B -1
H79 H 1.091594 0.817518 0.067435 0.062 Uiso 0.58 1 calc R U P B -1
C89 C 0.8461(16) 0.8629(12) 0.1070(9) 0.056(4) Uani 0.5 1 d D U P B -1
H89A H 0.774712 0.848616 0.129470 0.068 Uiso 0.5 1 calc R U P B -1
H89B H 0.847939 0.842388 0.072616 0.068 Uiso 0.5 1 calc R U P B -1
C90 C 0.8274(17) 0.9477(11) 0.0984(8) 0.052(3) Uani 0.5 1 d . U P B -1
H90A H 0.750034 0.967809 0.081411 0.063 Uiso 0.5 1 calc R U P B -1
H90B H 0.821059 0.969405 0.132650 0.063 Uiso 0.5 1 calc R U P B -1
C91 C 1.0158(13) 0.9935(10) 0.0889(6) 0.049(3) Uani 0.5 1 d D U P B -1
C92 C 1.2111(15) 1.0381(9) 0.0641(8) 0.047(4) Uani 0.5 1 d D U P B -1
H92A H 1.288821 1.008439 0.048974 0.056 Uiso 0.5 1 calc R U P B -1
H92B H 1.214739 1.035011 0.102768 0.056 Uiso 0.5 1 calc R U P B -1
C93 C 1.1991(19) 1.1194(9) 0.0419(8) 0.061(4) Uani 0.5 1 d D U P B -1
C94 C 1.298(2) 1.1532(12) 0.0174(8) 0.071(4) Uani 0.5 1 d D U P B -1
H94 H 1.375911 1.120689 0.016406 0.086 Uiso 0.5 1 calc R U P B -1
C95 C 1.297(2) 1.2188(14) -0.0030(10) 0.078(4) Uani 0.5 1 d . U P B -1
H95 H 1.371157 1.235512 -0.016579 0.094 Uiso 0.5 1 calc R U P B -1
C96 C 1.182(2) 1.2670(14) -0.0050(10) 0.076(4) Uani 0.5 1 d . U P B -1
H96 H 1.178794 1.316716 -0.022038 0.092 Uiso 0.5 1 calc R U P B -1
C97 C 1.080(2) 1.2468(13) 0.0155(8) 0.066(4) Uani 0.5 1 d . U P B -1
H97 H 1.004016 1.281870 0.016535 0.080 Uiso 0.5 1 calc R U P B -1
C98 C 1.0875(18) 1.1705(10) 0.0361(8) 0.059(3) Uani 0.5 1 d D U P B -1
H98 H 1.013025 1.152660 0.046633 0.071 Uiso 0.5 1 calc R U P B -1
Au2A Au 0.82377(15) 0.85163(6) 0.24594(6) 0.0284(3) Uani 0.5 1 d . U P B -2
N8A N 1.0901(14) 0.8111(8) 0.2060(6) 0.047(2) Uani 0.5 1 d . U P B -2
N9A N 0.9874(13) 0.8891(8) 0.1493(6) 0.052(2) Uani 0.5 1 d . U P B -2
N10A N 1.0052(19) 0.7483(12) 0.0234(9) 0.090(5) Uani 0.5 1 d . U P B -2
H10B H 1.007595 0.770792 -0.008831 0.108 Uiso 0.5 1 calc R U P B -2
O12A O 0.9089(18) 0.7338(11) 0.1099(8) 0.110(6) Uani 0.5 1 d . U P B -2
O13A O 0.8819(16) 0.8473(10) 0.0565(7) 0.093(4) Uani 0.5 1 d . U P B -2
C80A C 1.1290(10) 0.7647(11) 0.2514(8) 0.033(3) Uani 0.5 1 d . U P B -2
C81A C 1.1385(9) 0.7981(11) 0.2974(7) 0.035(2) Uani 0.5 1 d . U P B -2
C82A C 1.1727(10) 0.7478(10) 0.3407(7) 0.035(2) Uani 0.5 1 d . U P B -2
H82A H 1.179291 0.769785 0.372078 0.041 Uiso 0.5 1 calc R U P B -2
C83A C 1.1975(13) 0.6716(13) 0.3433(9) 0.036(2) Uani 0.5 1 d . U P B -2
C84A C 1.1846(13) 0.640(2) 0.2916(9) 0.033(3) Uani 0.5 1 d . U P B -2
H84A H 1.199948 0.586616 0.290236 0.040 Uiso 0.5 1 calc R U P B -2
C85A C 1.1521(13) 0.6855(12) 0.2475(13) 0.035(3) Uani 0.5 1 d . U P B -2
C86A C 1.1140(13) 0.8799(9) 0.3000(8) 0.044(3) Uani 0.5 1 d . U P B -2
H86D H 1.029066 0.900841 0.291860 0.066 Uiso 0.5 1 calc R U P B -2
H86E H 1.170866 0.902815 0.274296 0.066 Uiso 0.5 1 calc R U P B -2
H86F H 1.125668 0.891178 0.335492 0.066 Uiso 0.5 1 calc R U P B -2
C87A C 1.2336(18) 0.6213(11) 0.3912(11) 0.052(5) Uani 0.5 1 d . U P B -2
H87D H 1.160019 0.607338 0.411124 0.078 Uiso 0.5 1 calc R U P B -2
H87E H 1.274810 0.648014 0.413299 0.078 Uiso 0.5 1 calc R U P B -2
H87F H 1.289956 0.575387 0.380887 0.078 Uiso 0.5 1 calc R U P B -2
C88A C 1.1413(18) 0.6528(12) 0.1997(10) 0.053(5) Uani 0.5 1 d . U P B -2
H88D H 1.056114 0.666920 0.190139 0.080 Uiso 0.5 1 calc R U P B -2
H88E H 1.163950 0.597410 0.205346 0.080 Uiso 0.5 1 calc R U P B -2
H88F H 1.196358 0.671770 0.171271 0.080 Uiso 0.5 1 calc R U P B -2
C77A C 0.9789(14) 0.8495(6) 0.1977(6) 0.045(2) Uani 0.5 1 d . U P B -2
C78A C 1.1699(16) 0.8265(8) 0.1619(7) 0.054(3) Uani 0.5 1 d . U P B -2
H78A H 1.255343 0.805642 0.158091 0.065 Uiso 0.5 1 calc R U P B -2
C79A C 1.1082(16) 0.8749(9) 0.1259(7) 0.059(3) Uani 0.5 1 d . U P B -2
H79A H 1.139212 0.894891 0.092424 0.070 Uiso 0.5 1 calc R U P B -2
C89A C 0.8785(19) 0.9359(11) 0.1228(8) 0.061(3) Uani 0.5 1 d . U P B -2
H89C H 0.821711 0.964752 0.149029 0.073 Uiso 0.5 1 calc R U P B -2
H89D H 0.906995 0.972665 0.095023 0.073 Uiso 0.5 1 calc R U P B -2
C90A C 0.814(2) 0.8854(13) 0.0994(9) 0.059(4) Uani 0.5 1 d . U P B -2
H90C H 0.791283 0.846784 0.127286 0.071 Uiso 0.5 1 calc R U P B -2
H90D H 0.735957 0.915802 0.086818 0.071 Uiso 0.5 1 calc R U P B -2
C91A C 0.925(3) 0.7746(16) 0.0639(12) 0.092(4) Uani 0.5 1 d . U P B -2
C92A C 1.091(3) 0.6743(15) 0.0413(11) 0.153(15) Uani 0.5 1 d D U P B -2
H92C H 1.174778 0.674172 0.023665 0.184 Uiso 0.5 1 calc R U P B -2
H92D H 1.096947 0.671480 0.079828 0.184 Uiso 0.5 1 calc R U P B -2
C93A C 1.0450(15) 0.6063(8) 0.0283(7) 0.092(5) Uani 0.5 1 d D U P B -2
C94A C 1.0166(15) 0.6021(9) -0.0222(6) 0.092(5) Uani 0.5 1 d D U P B -2
H94A H 1.012878 0.645321 -0.047206 0.110 Uiso 0.5 1 calc R U P B -2
C95A C 0.993(2) 0.5349(12) -0.0367(6) 0.090(5) Uani 0.5 1 d D U P B -2
H95A H 0.973881 0.532045 -0.071596 0.108 Uiso 0.5 1 calc R U P B -2
C96A C 0.999(2) 0.4723(10) -0.0007(8) 0.091(5) Uani 0.5 1 d D U P B -2
H96A H 0.982844 0.426216 -0.010739 0.109 Uiso 0.5 1 calc R U P B -2
C97A C 1.0275(19) 0.4764(9) 0.0504(7) 0.092(5) Uani 0.5 1 d D U P B -2
H97A H 1.031126 0.433090 0.075282 0.110 Uiso 0.5 1 calc R U P B -2
C98A C 1.0505(15) 0.5433(9) 0.0647(6) 0.090(5) Uani 0.5 1 d D U P B -2
H98A H 1.070192 0.546144 0.099598 0.108 Uiso 0.5 1 calc R U P B -2
C1X C 1.216(2) 1.0531(17) 0.0452(12) 0.107(13) Uani 0.5 1 d D U P C -2
H1X1 H 1.176625 1.057187 0.011715 0.128 Uiso 0.5 1 calc R U P C -2
H1X2 H 1.242043 0.998553 0.056377 0.128 Uiso 0.5 1 calc R U P C -2
Cl2A Cl 1.1097(11) 1.0934(7) 0.0922(5) 0.172(5) Uani 0.5 1 d D U P C -2
Cl1A Cl 1.3439(7) 1.0952(4) 0.0344(3) 0.105(2) Uani 0.5 1 d D U P C -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C42 1.33(3) . ?
N5 C43 1.51(3) . ?
N5 H5 0.8800 . ?
O1 C41 1.435(17) . ?
O1 C42 1.44(2) . ?
O2 C42 1.22(3) . ?
C41 C40 1.516(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.52(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.38(2) . ?
C44 C49 1.39(3) . ?
C45 C46 1.34(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N5A C42A 1.38(3) . ?
N5A C43A 1.40(3) . ?
N5A H5A 0.8800 . ?
O1A C42A 1.25(3) . ?
O1A C41A 1.442(18) . ?
O2A C42A 1.25(3) . ?
C41A C40 1.519(14) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C43A C44A 1.52(3) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.38(2) . ?
C44A C49A 1.39(3) . ?
C45A C46A 1.35(3) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.38(3) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.40(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.38(2) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C1 N1 1.351(9) . ?
C1 N2 1.362(9) . ?
C1 Au1 2.008(7) . ?
C2 C3 1.345(10) . ?
C2 N2 1.385(10) . ?
C2 H2 0.9500 . ?
C3 N1 1.384(9) . ?
C3 H3 0.9500 . ?
C4 C9 1.381(10) . ?
C4 C5 1.398(10) . ?
C4 N1 1.441(8) . ?
C5 C6 1.383(10) . ?
C5 C10 1.534(10) . ?
C6 C7 1.396(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(10) . ?
C10 C11 1.506(13) . ?
C10 C12 1.541(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.503(11) . ?
C13 C14 1.522(12) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.392(11) . ?
C16 C17 1.395(11) . ?
C16 N2 1.445(9) . ?
C17 C18 1.403(13) . ?
C17 C22 1.501(14) . ?
C18 C19 1.353(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.502(12) . ?
C22 C24 1.512(12) . ?
C22 C23 1.520(14) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(12) . ?
C25 C27 1.530(13) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.333(10) . ?
C28 N4 1.359(10) . ?
C28 Au1 2.030(8) . ?
C29 C30 1.344(13) . ?
C29 N3 1.389(10) . ?
C29 H29 0.9500 . ?
C30 N4 1.392(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(11) . ?
C31 C36 1.410(10) . ?
C31 N3 1.442(10) . ?
C32 C33 1.418(12) . ?
C32 C37 1.526(10) . ?
C33 C34 1.388(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(12) . ?
C34 C38 1.512(12) . ?
C35 C36 1.376(12) . ?
C35 H35 0.9500 . ?
C36 C39 1.488(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.465(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 N7 1.327(9) . ?
C50 N6 1.361(8) . ?
C50 Au2A 1.992(7) . ?
C50 Au2 2.067(7) . ?
C51 C52 1.370(10) . ?
C51 N6 1.374(9) . ?
C52 N7 1.383(9) . ?
C53 C54 1.386(9) . ?
C53 C58 1.411(10) . ?
C53 N6 1.445(9) . ?
C54 C55 1.398(11) . ?
C54 C59 1.512(10) . ?
C55 C56 1.387(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(11) . ?
C57 H57 0.9500 . ?
C58 C62 1.504(11) . ?
C59 C61 1.504(12) . ?
C59 C60 1.535(12) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.488(12) . ?
C62 C64 1.518(15) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.396(10) . ?
C65 C70 1.412(10) . ?
C65 N7 1.444(8) . ?
C66 C67 1.378(10) . ?
C66 C71 1.547(9) . ?
C67 C68 1.372(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(10) . ?
C69 H69 0.9500 . ?
C70 C74 1.503(10) . ?
C71 C73 1.507(12) . ?
C71 C72 1.535(10) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.528(12) . ?
C74 C75 1.540(11) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
F1 P1 1.606(5) . ?
F2 P1 1.600(5) . ?
F3 P1 1.593(4) . ?
F4 P1 1.594(5) . ?
F5 P1 1.601(4) . ?
F6 P1 1.587(5) . ?
F7 P2 1.591(8) . ?
F8 P2 1.589(8) . ?
F9 P2 1.586(8) . ?
F10 P2 1.545(8) . ?
F11 P2 1.592(7) . ?
F12 P2 1.579(9) . ?
Au2 C77 2.050(15) . ?
N8 C77 1.34(2) . ?
N8 C78 1.38(2) . ?
N8 C80 1.47(2) . ?
N9 C77 1.28(2) . ?
N9 C79 1.399(18) . ?
N9 C89 1.429(10) . ?
N10 C91 1.350(10) . ?
N10 C92 1.45(2) . ?
N10 H10A 0.8800 . ?
O12 C91 1.198(19) . ?
O13 C91 1.354(19) . ?
O13 C90 1.43(2) . ?
C80 C81 1.39(2) . ?
C80 C85 1.42(3) . ?
C81 C82 1.39(2) . ?
C81 C86 1.54(2) . ?
C82 C83 1.42(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.25(4) . ?
C83 C87 1.52(3) . ?
C84 C85 1.42(4) . ?
C84 H84 0.9500 . ?
C85 C88 1.58(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C78 C79 1.33(2) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C89 C90 1.50(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C92 C93 1.501(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C98 1.40(3) . ?
C93 C94 1.41(3) . ?
C94 C95 1.24(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.40(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.30(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.41(3) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
Au2A C77A 2.014(16) . ?
N8A C77A 1.32(2) . ?
N8A C78A 1.40(2) . ?
N8A C80A 1.41(2) . ?
N9A C77A 1.36(2) . ?
N9A C79A 1.40(2) . ?
N9A C89A 1.51(2) . ?
N10A C91A 1.36(3) . ?
N10A C92A 1.54(4) . ?
N10A H10B 0.8800 . ?
O12A C91A 1.33(3) . ?
O13A C91A 1.31(3) . ?
O13A C90A 1.43(3) . ?
C80A C81A 1.40(2) . ?
C80A C85A 1.42(3) . ?
C81A C82A 1.39(2) . ?
C81A C86A 1.46(2) . ?
C82A C83A 1.34(3) . ?
C82A H82A 0.9500 . ?
C83A C87A 1.48(3) . ?
C83A C84A 1.53(4) . ?
C84A C85A 1.36(4) . ?
C84A H84A 0.9500 . ?
C85A C88A 1.44(4) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C78A C79A 1.34(3) . ?
C78A H78A 0.9500 . ?
C79A H79A 0.9500 . ?
C89A C90A 1.48(3) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C92A C93A 1.501(18) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.378(13) . ?
C93A C98A 1.385(13) . ?
C94A C95A 1.384(13) . ?
C94A H94A 0.9500 . ?
C95A C96A 1.373(13) . ?
C95A H95A 0.9500 . ?
C96A C97A 1.391(13) . ?
C96A H96A 0.9500 . ?
C97A C98A 1.378(13) . ?
C97A H97A 0.9500 . ?
C98A H98A 0.9500 . ?
C1X Cl2A 1.713(18) . ?
C1X Cl1A 1.726(18) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 N5 C43 121(2) . . ?
C42 N5 H5 119.5 . . ?
C43 N5 H5 119.5 . . ?
C41 O1 C42 114.0(14) . . ?
O1 C41 C40 110.1(11) . . ?
O1 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
O1 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
O2 C42 N5 124(2) . . ?
O2 C42 O1 126.2(17) . . ?
N5 C42 O1 109.2(17) . . ?
N5 C43 C44 118.6(18) . . ?
N5 C43 H43A 107.7 . . ?
C44 C43 H43A 107.7 . . ?
N5 C43 H43B 107.7 . . ?
C44 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C45 C44 C49 125(3) . . ?
C45 C44 C43 118(2) . . ?
C49 C44 C43 117.0(15) . . ?
C46 C45 C44 121(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 117(2) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
C46 C47 C48 122(2) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C49 C48 C47 122(2) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C44 113(2) . . ?
C48 C49 H49 123.3 . . ?
C44 C49 H49 123.3 . . ?
C42A N5A C43A 127(2) . . ?
C42A N5A H5A 116.3 . . ?
C43A N5A H5A 116.3 . . ?
C42A O1A C41A 117(2) . . ?
O1A C41A C40 107.8(12) . . ?
O1A C41A H41C 110.1 . . ?
C40 C41A H41C 110.1 . . ?
O1A C41A H41D 110.1 . . ?
C40 C41A H41D 110.1 . . ?
H41C C41A H41D 108.5 . . ?
O1A C42A O2A 129(3) . . ?
O1A C42A N5A 111(2) . . ?
O2A C42A N5A 119(2) . . ?
N5A C43A C44A 117.7(17) . . ?
N5A C43A H43C 107.9 . . ?
C44A C43A H43C 107.9 . . ?
N5A C43A H43D 107.9 . . ?
C44A C43A H43D 107.9 . . ?
H43C C43A H43D 107.2 . . ?
C45A C44A C49A 125(3) . . ?
C45A C44A C43A 118(2) . . ?
C49A C44A C43A 116.8(15) . . ?
C46A C45A C44A 121(2) . . ?
C46A C45A H45A 119.3 . . ?
C44A C45A H45A 119.3 . . ?
C45A C46A C47A 116(2) . . ?
C45A C46A H46A 121.8 . . ?
C47A C46A H46A 121.8 . . ?
C46A C47A C48A 121(2) . . ?
C46A C47A H47A 119.3 . . ?
C48A C47A H47A 119.3 . . ?
C49A C48A C47A 123(2) . . ?
C49A C48A H48A 118.3 . . ?
C47A C48A H48A 118.3 . . ?
C48A C49A C44A 112(2) . . ?
C48A C49A H49A 123.8 . . ?
C44A C49A H49A 123.8 . . ?
N1 C1 N2 104.6(6) . . ?
N1 C1 Au1 127.6(5) . . ?
N2 C1 Au1 127.8(5) . . ?
C3 C2 N2 106.6(7) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.0(7) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C9 C4 C5 123.6(6) . . ?
C9 C4 N1 118.1(6) . . ?
C5 C4 N1 118.3(6) . . ?
C6 C5 C4 117.5(7) . . ?
C6 C5 C10 120.5(6) . . ?
C4 C5 C10 121.9(6) . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.9(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.1(7) . . ?
C4 C9 C13 122.7(6) . . ?
C8 C9 C13 120.2(7) . . ?
C11 C10 C5 112.4(7) . . ?
C11 C10 C12 109.2(7) . . ?
C5 C10 C12 109.4(7) . . ?
C11 C10 H10 108.6 . . ?
C5 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 112.1(8) . . ?
C15 C13 C9 112.0(7) . . ?
C14 C13 C9 111.4(7) . . ?
C15 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
C9 C13 H13 107.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.4(8) . . ?
C21 C16 N2 117.9(7) . . ?
C17 C16 N2 118.8(7) . . ?
C16 C17 C18 117.7(9) . . ?
C16 C17 C22 120.2(8) . . ?
C18 C17 C22 122.1(9) . . ?
C19 C18 C17 119.9(10) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 122.0(9) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 121.4(9) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 115.6(9) . . ?
C16 C21 C25 122.1(7) . . ?
C20 C21 C25 122.2(8) . . ?
C17 C22 C24 114.2(9) . . ?
C17 C22 C23 111.5(10) . . ?
C24 C22 C23 112.2(9) . . ?
C17 C22 H22 106.1 . . ?
C24 C22 H22 106.1 . . ?
C23 C22 H22 106.1 . . ?
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 . . ?
C21 C25 C26 110.2(8) . . ?
C21 C25 C27 113.9(8) . . ?
C26 C25 C27 111.6(7) . . ?
C21 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 105.3(7) . . ?
N3 C28 Au1 129.5(6) . . ?
N4 C28 Au1 125.2(6) . . ?
C30 C29 N3 106.7(8) . . ?
C30 C29 H29 126.7 . . ?
N3 C29 H29 126.7 . . ?
C29 C30 N4 106.6(8) . . ?
C29 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C32 C31 C36 122.8(8) . . ?
C32 C31 N3 120.2(7) . . ?
C36 C31 N3 116.9(7) . . ?
C31 C32 C33 118.5(7) . . ?
C31 C32 C37 122.2(8) . . ?
C33 C32 C37 119.3(8) . . ?
C34 C33 C32 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.3(8) . . ?
C33 C34 C38 119.4(9) . . ?
C35 C34 C38 122.3(8) . . ?
C36 C35 C34 122.8(8) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C31 116.9(8) . . ?
C35 C36 C39 121.4(7) . . ?
C31 C36 C39 121.7(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 105.6(10) . . ?
N4 C40 C41A 123.3(12) . . ?
N4 C40 H40A 110.6 . . ?
C41 C40 H40A 110.6 . . ?
N4 C40 H40B 110.6 . . ?
C41 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
N7 C50 N6 105.7(6) . . ?
N7 C50 Au2A 127.6(5) . . ?
N6 C50 Au2A 126.5(5) . . ?
N7 C50 Au2 133.4(4) . . ?
N6 C50 Au2 119.9(5) . . ?
C52 C51 N6 106.8(6) . . ?
C51 C52 N7 105.7(6) . . ?
C54 C53 C58 123.0(7) . . ?
C54 C53 N6 118.9(6) . . ?
C58 C53 N6 118.0(6) . . ?
C53 C54 C55 116.9(7) . . ?
C53 C54 C59 122.8(7) . . ?
C55 C54 C59 120.2(7) . . ?
C56 C55 C54 121.8(7) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 119.1(7) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C58 C57 C56 121.9(7) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 117.2(7) . . ?
C57 C58 C62 120.9(7) . . ?
C53 C58 C62 121.9(7) . . ?
C61 C59 C54 113.2(8) . . ?
C61 C59 C60 109.6(9) . . ?
C54 C59 C60 110.1(8) . . ?
C61 C59 H59 107.9 . . ?
C54 C59 H59 107.9 . . ?
C60 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C58 111.9(7) . . ?
C63 C62 C64 108.8(8) . . ?
C58 C62 C64 111.8(8) . . ?
C63 C62 H62 108.1 . . ?
C58 C62 H62 108.1 . . ?
C64 C62 H62 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 122.4(6) . . ?
C66 C65 N7 119.2(6) . . ?
C70 C65 N7 118.4(6) . . ?
C67 C66 C65 118.6(7) . . ?
C67 C66 C71 120.6(6) . . ?
C65 C66 C71 120.8(6) . . ?
C68 C67 C66 120.8(7) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.4(7) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 121.4(7) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C65 116.3(7) . . ?
C69 C70 C74 121.8(7) . . ?
C65 C70 C74 121.8(6) . . ?
C73 C71 C72 111.1(7) . . ?
C73 C71 C66 110.9(7) . . ?
C72 C71 C66 111.3(6) . . ?
C73 C71 H71 107.8 . . ?
C72 C71 H71 107.8 . . ?
C66 C71 H71 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 C76 110.1(7) . . ?
C70 C74 C75 113.2(7) . . ?
C76 C74 C75 107.5(8) . . ?
C70 C74 H74 108.6 . . ?
C76 C74 H74 108.6 . . ?
C75 C74 H74 108.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C1 N1 C3 111.0(6) . . ?
C1 N1 C4 123.0(6) . . ?
C3 N1 C4 125.7(6) . . ?
C1 N2 C2 110.8(6) . . ?
C1 N2 C16 124.1(6) . . ?
C2 N2 C16 125.1(6) . . ?
C28 N3 C29 111.2(7) . . ?
C28 N3 C31 126.3(6) . . ?
C29 N3 C31 122.5(7) . . ?
C28 N4 C30 110.2(8) . . ?
C28 N4 C40 123.9(7) . . ?
C30 N4 C40 125.5(8) . . ?
C50 N6 C51 110.2(6) . . ?
C50 N6 C53 124.7(6) . . ?
C51 N6 C53 125.1(6) . . ?
C50 N7 C52 111.6(5) . . ?
C50 N7 C65 123.5(6) . . ?
C52 N7 C65 124.4(6) . . ?
F6 P1 F3 91.5(3) . . ?
F6 P1 F4 179.1(3) . . ?
F3 P1 F4 89.2(3) . . ?
F6 P1 F2 90.6(3) . . ?
F3 P1 F2 89.4(3) . . ?
F4 P1 F2 89.8(3) . . ?
F6 P1 F5 89.3(3) . . ?
F3 P1 F5 179.2(3) . . ?
F4 P1 F5 89.9(3) . . ?
F2 P1 F5 90.4(3) . . ?
F6 P1 F1 89.3(3) . . ?
F3 P1 F1 90.1(3) . . ?
F4 P1 F1 90.3(3) . . ?
F2 P1 F1 179.5(3) . . ?
F5 P1 F1 90.0(3) . . ?
F10 P2 F12 178.4(5) . . ?
F10 P2 F9 90.4(5) . . ?
F12 P2 F9 90.8(5) . . ?
F10 P2 F8 90.3(5) . . ?
F12 P2 F8 88.5(5) . . ?
F9 P2 F8 92.1(5) . . ?
F10 P2 F7 92.0(5) . . ?
F12 P2 F7 89.1(6) . . ?
F9 P2 F7 89.5(5) . . ?
F8 P2 F7 177.2(6) . . ?
F10 P2 F11 89.8(4) . . ?
F12 P2 F11 89.1(5) . . ?
F9 P2 F11 177.9(5) . . ?
F8 P2 F11 90.0(4) . . ?
F7 P2 F11 88.4(5) . . ?
C1 Au1 C28 179.3(3) . . ?
C77 Au2 C50 174.9(5) . . ?
C77 N8 C78 110.0(14) . . ?
C77 N8 C80 123.2(12) . . ?
C78 N8 C80 125.9(13) . . ?
C77 N9 C79 109.3(13) . . ?
C77 N9 C89 125.4(15) . . ?
C79 N9 C89 125.0(15) . . ?
C91 N10 C92 123.2(15) . . ?
C91 N10 H10A 118.4 . . ?
C92 N10 H10A 118.4 . . ?
C91 O13 C90 117.6(13) . . ?
C81 C80 C85 119(2) . . ?
C81 C80 N8 118.8(15) . . ?
C85 C80 N8 122.5(19) . . ?
C80 C81 C82 119.0(17) . . ?
C80 C81 C86 122.2(15) . . ?
C82 C81 C86 118.8(16) . . ?
C81 C82 C83 118.0(18) . . ?
C81 C82 H82 121.0 . . ?
C83 C82 H82 121.0 . . ?
C84 C83 C82 126(2) . . ?
C84 C83 C87 116(2) . . ?
C82 C83 C87 118(2) . . ?
C83 C84 C85 118(3) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 H84 121.1 . . ?
C80 C85 C84 121(3) . . ?
C80 C85 C88 115(2) . . ?
C84 C85 C88 124(2) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N9 C77 N8 107.6(13) . . ?
N9 C77 Au2 125.9(11) . . ?
N8 C77 Au2 126.5(12) . . ?
C79 C78 N8 105.3(14) . . ?
C79 C78 H78 127.4 . . ?
N8 C78 H78 127.4 . . ?
C78 C79 N9 107.8(14) . . ?
C78 C79 H79 126.1 . . ?
N9 C79 H79 126.1 . . ?
N9 C89 C90 114.3(17) . . ?
N9 C89 H89A 108.7 . . ?
C90 C89 H89A 108.7 . . ?
N9 C89 H89B 108.7 . . ?
C90 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
O13 C90 C89 109.1(15) . . ?
O13 C90 H90A 109.9 . . ?
C89 C90 H90A 109.9 . . ?
O13 C90 H90B 109.9 . . ?
C89 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O12 C91 N10 126.8(16) . . ?
O12 C91 O13 123.6(15) . . ?
N10 C91 O13 109.4(13) . . ?
N10 C92 C93 111.5(14) . . ?
N10 C92 H92A 109.3 . . ?
C93 C92 H92A 109.3 . . ?
N10 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C98 C93 C94 109.5(18) . . ?
C98 C93 C92 125.2(17) . . ?
C94 C93 C92 124.8(17) . . ?
C95 C94 C93 130(2) . . ?
C95 C94 H94 115.0 . . ?
C93 C94 H94 115.0 . . ?
C94 C95 C96 117(3) . . ?
C94 C95 H95 121.7 . . ?
C96 C95 H95 121.7 . . ?
C97 C96 C95 123(3) . . ?
C97 C96 H96 118.4 . . ?
C95 C96 H96 118.4 . . ?
C96 C97 C98 117(2) . . ?
C96 C97 H97 121.7 . . ?
C98 C97 H97 121.7 . . ?
C93 C98 C97 124(2) . . ?
C93 C98 H98 118.2 . . ?
C97 C98 H98 118.2 . . ?
C50 Au2A C77A 175.4(3) . . ?
C77A N8A C78A 108.2(15) . . ?
C77A N8A C80A 128.2(14) . . ?
C78A N8A C80A 123.5(14) . . ?
C77A N9A C79A 110.9(15) . . ?
C77A N9A C89A 124.1(15) . . ?
C79A N9A C89A 124.8(16) . . ?
C91A N10A C92A 111(2) . . ?
C91A N10A H10B 124.4 . . ?
C92A N10A H10B 124.4 . . ?
C91A O13A C90A 119(2) . . ?
C81A C80A N8A 119.6(16) . . ?
C81A C80A C85A 124(2) . . ?
N8A C80A C85A 116(2) . . ?
C82A C81A C80A 115.5(17) . . ?
C82A C81A C86A 121.9(17) . . ?
C80A C81A C86A 122.6(17) . . ?
C83A C82A C81A 127.5(19) . . ?
C83A C82A H82A 116.2 . . ?
C81A C82A H82A 116.2 . . ?
C82A C83A C87A 125(2) . . ?
C82A C83A C84A 114(2) . . ?
C87A C83A C84A 122(2) . . ?
C85A C84A C83A 122(3) . . ?
C85A C84A H84A 118.8 . . ?
C83A C84A H84A 118.8 . . ?
C84A C85A C80A 117(3) . . ?
C84A C85A C88A 120(2) . . ?
C80A C85A C88A 123(2) . . ?
C81A C86A H86D 109.5 . . ?
C81A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C81A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C83A C87A H87D 109.5 . . ?
C83A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C83A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C85A C88A H88D 109.5 . . ?
C85A C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C85A C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
N8A C77A N9A 107.0(14) . . ?
N8A C77A Au2A 127.7(13) . . ?
N9A C77A Au2A 125.3(12) . . ?
C79A C78A N8A 110.3(16) . . ?
C79A C78A H78A 124.9 . . ?
N8A C78A H78A 124.9 . . ?
C78A C79A N9A 103.6(16) . . ?
C78A C79A H79A 128.2 . . ?
N9A C79A H79A 128.2 . . ?
C90A C89A N9A 109.4(16) . . ?
C90A C89A H89C 109.8 . . ?
N9A C89A H89C 109.8 . . ?
C90A C89A H89D 109.8 . . ?
N9A C89A H89D 109.8 . . ?
H89C C89A H89D 108.2 . . ?
O13A C90A C89A 115(2) . . ?
O13A C90A H90C 108.5 . . ?
C89A C90A H90C 108.5 . . ?
O13A C90A H90D 108.5 . . ?
C89A C90A H90D 108.5 . . ?
H90C C90A H90D 107.5 . . ?
O13A C91A O12A 123(3) . . ?
O13A C91A N10A 113(3) . . ?
O12A C91A N10A 123(3) . . ?
C93A C92A N10A 111(2) . . ?
C93A C92A H92C 109.4 . . ?
N10A C92A H92C 109.4 . . ?
C93A C92A H92D 109.4 . . ?
N10A C92A H92D 109.4 . . ?
H92C C92A H92D 108.0 . . ?
C94A C93A C98A 120.0(5) . . ?
C94A C93A C92A 119.8(8) . . ?
C98A C93A C92A 119.4(8) . . ?
C93A C94A C95A 120.0(5) . . ?
C93A C94A H94A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C96A C95A C94A 120.1(5) . . ?
C96A C95A H95A 119.9 . . ?
C94A C95A H95A 119.9 . . ?
C95A C96A C97A 120.0(5) . . ?
C95A C96A H96A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C98A C97A C96A 119.9(5) . . ?
C98A C97A H97A 120.1 . . ?
C96A C97A H97A 120.1 . . ?
C97A C98A C93A 120.0(5) . . ?
C97A C98A H98A 120.0 . . ?
C93A C98A H98A 120.0 . . ?
Cl2A C1X Cl1A 112.8(14) . . ?
Cl2A C1X H1X1 109.0 . . ?
Cl1A C1X H1X1 109.0 . . ?
Cl2A C1X H1X2 109.0 . . ?
Cl1A C1X H1X2 109.0 . . ?
H1X1 C1X H1X2 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 O1 C41 C40 -114.6(15) . . . . ?
C43 N5 C42 O2 -16(4) . . . . ?
C43 N5 C42 O1 167.2(18) . . . . ?
C41 O1 C42 O2 4(3) . . . . ?
C41 O1 C42 N5 -179.4(16) . . . . ?
C42 N5 C43 C44 134(2) . . . . ?
N5 C43 C44 C45 -29(3) . . . . ?
N5 C43 C44 C49 150.9(17) . . . . ?
C49 C44 C45 C46 0.2(3) . . . . ?
C43 C44 C45 C46 179.9(19) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C44 0.6(9) . . . . ?
C45 C44 C49 C48 -0.5(7) . . . . ?
C43 C44 C49 C48 179.8(19) . . . . ?
C42A O1A C41A C40 -91(2) . . . . ?
C41A O1A C42A O2A -10(4) . . . . ?
C41A O1A C42A N5A 179.6(16) . . . . ?
C43A N5A C42A O1A 176(2) . . . . ?
C43A N5A C42A O2A 4(4) . . . . ?
C42A N5A C43A C44A 108(3) . . . . ?
N5A C43A C44A C45A -15(3) . . . . ?
N5A C43A C44A C49A 163.8(19) . . . . ?
C49A C44A C45A C46A 0.0(3) . . . . ?
C43A C44A C45A C46A 179(2) . . . . ?
C44A C45A C46A C47A 0.1(3) . . . . ?
C45A C46A C47A C48A -0.2(7) . . . . ?
C46A C47A C48A C49A 0.2(10) . . . . ?
C47A C48A C49A C44A -0.1(9) . . . . ?
C45A C44A C49A C48A 0.0(7) . . . . ?
C43A C44A C49A C48A -179(2) . . . . ?
N2 C2 C3 N1 0.7(9) . . . . ?
C9 C4 C5 C6 -1.5(11) . . . . ?
N1 C4 C5 C6 178.8(6) . . . . ?
C9 C4 C5 C10 -179.6(7) . . . . ?
N1 C4 C5 C10 0.7(11) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C10 C5 C6 C7 178.7(7) . . . . ?
C5 C6 C7 C8 0.6(12) . . . . ?
C6 C7 C8 C9 -0.9(12) . . . . ?
C5 C4 C9 C8 1.2(11) . . . . ?
N1 C4 C9 C8 -179.1(6) . . . . ?
C5 C4 C9 C13 -178.9(7) . . . . ?
N1 C4 C9 C13 0.8(11) . . . . ?
C7 C8 C9 C4 0.0(11) . . . . ?
C7 C8 C9 C13 -179.8(7) . . . . ?
C6 C5 C10 C11 -45.1(11) . . . . ?
C4 C5 C10 C11 133.0(9) . . . . ?
C6 C5 C10 C12 76.4(9) . . . . ?
C4 C5 C10 C12 -105.6(8) . . . . ?
C4 C9 C13 C15 -115.8(9) . . . . ?
C8 C9 C13 C15 64.1(10) . . . . ?
C4 C9 C13 C14 117.8(9) . . . . ?
C8 C9 C13 C14 -62.4(10) . . . . ?
C21 C16 C17 C18 2.1(13) . . . . ?
N2 C16 C17 C18 -178.5(8) . . . . ?
C21 C16 C17 C22 -179.1(8) . . . . ?
N2 C16 C17 C22 0.4(12) . . . . ?
C16 C17 C18 C19 -1.2(14) . . . . ?
C22 C17 C18 C19 179.9(9) . . . . ?
C17 C18 C19 C20 0.2(16) . . . . ?
C18 C19 C20 C21 0.1(16) . . . . ?
C17 C16 C21 C20 -1.7(12) . . . . ?
N2 C16 C21 C20 178.8(7) . . . . ?
C17 C16 C21 C25 175.7(8) . . . . ?
N2 C16 C21 C25 -3.7(11) . . . . ?
C19 C20 C21 C16 0.6(14) . . . . ?
C19 C20 C21 C25 -176.8(9) . . . . ?
C16 C17 C22 C24 138.4(10) . . . . ?
C18 C17 C22 C24 -42.8(14) . . . . ?
C16 C17 C22 C23 -93.3(12) . . . . ?
C18 C17 C22 C23 85.5(12) . . . . ?
C16 C21 C25 C26 -94.9(10) . . . . ?
C20 C21 C25 C26 82.4(11) . . . . ?
C16 C21 C25 C27 138.9(9) . . . . ?
C20 C21 C25 C27 -43.8(12) . . . . ?
N3 C29 C30 N4 -1.5(9) . . . . ?
C36 C31 C32 C33 -1.6(12) . . . . ?
N3 C31 C32 C33 176.7(6) . . . . ?
C36 C31 C32 C37 178.9(7) . . . . ?
N3 C31 C32 C37 -2.9(11) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C37 C32 C33 C34 179.8(7) . . . . ?
C32 C33 C34 C35 1.2(12) . . . . ?
C32 C33 C34 C38 179.5(8) . . . . ?
C33 C34 C35 C36 -1.6(13) . . . . ?
C38 C34 C35 C36 -179.9(8) . . . . ?
C34 C35 C36 C31 0.4(12) . . . . ?
C34 C35 C36 C39 -179.2(8) . . . . ?
C32 C31 C36 C35 1.2(12) . . . . ?
N3 C31 C36 C35 -177.1(7) . . . . ?
C32 C31 C36 C39 -179.1(8) . . . . ?
N3 C31 C36 C39 2.6(11) . . . . ?
O1 C41 C40 N4 62.8(15) . . . . ?
O1A C41A C40 N4 63(2) . . . . ?
N6 C51 C52 N7 0.0(8) . . . . ?
C58 C53 C54 C55 -0.6(11) . . . . ?
N6 C53 C54 C55 -179.3(6) . . . . ?
C58 C53 C54 C59 177.4(7) . . . . ?
N6 C53 C54 C59 -1.2(10) . . . . ?
C53 C54 C55 C56 -0.8(11) . . . . ?
C59 C54 C55 C56 -178.9(7) . . . . ?
C54 C55 C56 C57 2.0(12) . . . . ?
C55 C56 C57 C58 -1.8(13) . . . . ?
C56 C57 C58 C53 0.4(12) . . . . ?
C56 C57 C58 C62 -179.4(8) . . . . ?
C54 C53 C58 C57 0.8(11) . . . . ?
N6 C53 C58 C57 179.5(7) . . . . ?
C54 C53 C58 C62 -179.3(7) . . . . ?
N6 C53 C58 C62 -0.7(11) . . . . ?
C53 C54 C59 C61 -123.4(9) . . . . ?
C55 C54 C59 C61 54.6(11) . . . . ?
C53 C54 C59 C60 113.6(10) . . . . ?
C55 C54 C59 C60 -68.4(11) . . . . ?
C57 C58 C62 C63 67.0(11) . . . . ?
C53 C58 C62 C63 -112.8(9) . . . . ?
C57 C58 C62 C64 -55.4(11) . . . . ?
C53 C58 C62 C64 124.8(9) . . . . ?
C70 C65 C66 C67 -1.8(11) . . . . ?
N7 C65 C66 C67 178.9(6) . . . . ?
C70 C65 C66 C71 179.5(7) . . . . ?
N7 C65 C66 C71 0.2(10) . . . . ?
C65 C66 C67 C68 0.2(11) . . . . ?
C71 C66 C67 C68 178.9(7) . . . . ?
C66 C67 C68 C69 1.5(12) . . . . ?
C67 C68 C69 C70 -1.7(13) . . . . ?
C68 C69 C70 C65 0.1(12) . . . . ?
C68 C69 C70 C74 178.7(8) . . . . ?
C66 C65 C70 C69 1.6(11) . . . . ?
N7 C65 C70 C69 -179.1(7) . . . . ?
C66 C65 C70 C74 -177.0(7) . . . . ?
N7 C65 C70 C74 2.3(11) . . . . ?
C67 C66 C71 C73 -61.3(10) . . . . ?
C65 C66 C71 C73 117.4(8) . . . . ?
C67 C66 C71 C72 62.9(9) . . . . ?
C65 C66 C71 C72 -118.5(8) . . . . ?
C69 C70 C74 C76 -81.7(9) . . . . ?
C65 C70 C74 C76 96.8(9) . . . . ?
C69 C70 C74 C75 38.6(12) . . . . ?
C65 C70 C74 C75 -142.8(8) . . . . ?
N2 C1 N1 C3 -1.4(7) . . . . ?
Au1 C1 N1 C3 178.4(5) . . . . ?
N2 C1 N1 C4 -175.2(6) . . . . ?
Au1 C1 N1 C4 4.6(9) . . . . ?
C2 C3 N1 C1 0.4(9) . . . . ?
C2 C3 N1 C4 174.0(7) . . . . ?
C9 C4 N1 C1 85.1(9) . . . . ?
C5 C4 N1 C1 -95.2(8) . . . . ?
C9 C4 N1 C3 -87.8(9) . . . . ?
C5 C4 N1 C3 91.9(9) . . . . ?
N1 C1 N2 C2 1.8(8) . . . . ?
Au1 C1 N2 C2 -177.9(5) . . . . ?
N1 C1 N2 C16 -179.2(6) . . . . ?
Au1 C1 N2 C16 1.1(10) . . . . ?
C3 C2 N2 C1 -1.6(9) . . . . ?
C3 C2 N2 C16 179.4(7) . . . . ?
C21 C16 N2 C1 -80.5(9) . . . . ?
C17 C16 N2 C1 100.0(9) . . . . ?
C21 C16 N2 C2 98.3(9) . . . . ?
C17 C16 N2 C2 -81.2(9) . . . . ?
N4 C28 N3 C29 0.2(8) . . . . ?
Au1 C28 N3 C29 178.3(5) . . . . ?
N4 C28 N3 C31 178.2(6) . . . . ?
Au1 C28 N3 C31 -3.7(10) . . . . ?
C30 C29 N3 C28 0.9(9) . . . . ?
C30 C29 N3 C31 -177.2(7) . . . . ?
C32 C31 N3 C28 79.0(10) . . . . ?
C36 C31 N3 C28 -102.6(9) . . . . ?
C32 C31 N3 C29 -103.2(9) . . . . ?
C36 C31 N3 C29 75.1(9) . . . . ?
N3 C28 N4 C30 -1.2(8) . . . . ?
Au1 C28 N4 C30 -179.4(5) . . . . ?
N3 C28 N4 C40 -174.5(7) . . . . ?
Au1 C28 N4 C40 7.3(10) . . . . ?
C29 C30 N4 C28 1.7(9) . . . . ?
C29 C30 N4 C40 174.9(7) . . . . ?
C41 C40 N4 C28 80.8(10) . . . . ?
C41A C40 N4 C28 71.1(14) . . . . ?
C41 C40 N4 C30 -91.5(10) . . . . ?
C41A C40 N4 C30 -101.3(14) . . . . ?
N7 C50 N6 C51 -1.1(7) . . . . ?
Au2A C50 N6 C51 -176.7(5) . . . . ?
Au2 C50 N6 C51 169.0(5) . . . . ?
N7 C50 N6 C53 -178.1(6) . . . . ?
Au2A C50 N6 C53 6.4(9) . . . . ?
Au2 C50 N6 C53 -8.0(9) . . . . ?
C52 C51 N6 C50 0.7(8) . . . . ?
C52 C51 N6 C53 177.6(6) . . . . ?
C54 C53 N6 C50 82.1(9) . . . . ?
C58 C53 N6 C50 -96.7(8) . . . . ?
C54 C53 N6 C51 -94.4(8) . . . . ?
C58 C53 N6 C51 86.9(9) . . . . ?
N6 C50 N7 C52 1.2(8) . . . . ?
Au2A C50 N7 C52 176.6(5) . . . . ?
Au2 C50 N7 C52 -167.0(5) . . . . ?
N6 C50 N7 C65 173.2(6) . . . . ?
Au2A C50 N7 C65 -11.4(9) . . . . ?
Au2 C50 N7 C65 5.0(10) . . . . ?
C51 C52 N7 C50 -0.7(8) . . . . ?
C51 C52 N7 C65 -172.7(6) . . . . ?
C66 C65 N7 C50 -83.9(8) . . . . ?
C70 C65 N7 C50 96.8(8) . . . . ?
C66 C65 N7 C52 87.1(9) . . . . ?
C70 C65 N7 C52 -92.2(8) . . . . ?
C77 N8 C80 C81 -81.9(11) . . . . ?
C78 N8 C80 C81 110.3(9) . . . . ?
C77 N8 C80 C85 98.2(11) . . . . ?
C78 N8 C80 C85 -69.6(11) . . . . ?
C85 C80 C81 C82 -0.1(3) . . . . ?
N8 C80 C81 C82 -180.0(9) . . . . ?
C85 C80 C81 C86 179.9(4) . . . . ?
N8 C80 C81 C86 0.1(10) . . . . ?
C80 C81 C82 C83 0.0(3) . . . . ?
C86 C81 C82 C83 180.0(4) . . . . ?
C81 C82 C83 C84 -0.3(7) . . . . ?
C81 C82 C83 C87 179.9(4) . . . . ?
C82 C83 C84 C85 0.5(9) . . . . ?
C87 C83 C84 C85 -179.6(5) . . . . ?
C81 C80 C85 C84 0.4(6) . . . . ?
N8 C80 C85 C84 -179.8(10) . . . . ?
C81 C80 C85 C88 179.9(3) . . . . ?
N8 C80 C85 C88 -0.2(11) . . . . ?
C83 C84 C85 C80 -0.6(8) . . . . ?
C83 C84 C85 C88 179.9(6) . . . . ?
C79 N9 C77 N8 -0.7(6) . . . . ?
C89 N9 C77 N8 -175.6(16) . . . . ?
C79 N9 C77 Au2 179.6(3) . . . . ?
C89 N9 C77 Au2 4.7(16) . . . . ?
C78 N8 C77 N9 0.5(6) . . . . ?
C80 N8 C77 N9 -169.1(13) . . . . ?
C78 N8 C77 Au2 -179.9(2) . . . . ?
C80 N8 C77 Au2 10.6(14) . . . . ?
C77 N8 C78 C79 0.0(6) . . . . ?
C80 N8 C78 C79 169.2(13) . . . . ?
N8 C78 C79 N9 -0.4(6) . . . . ?
C77 N9 C79 C78 0.7(7) . . . . ?
C89 N9 C79 C78 175.7(16) . . . . ?
C77 N9 C89 C90 91(2) . . . . ?
C79 N9 C89 C90 -83(2) . . . . ?
C91 O13 C90 C89 -102.7(17) . . . . ?
N9 C89 C90 O13 59(2) . . . . ?
C92 N10 C91 O12 -10(3) . . . . ?
C92 N10 C91 O13 174.9(13) . . . . ?
C90 O13 C91 O12 1(2) . . . . ?
C90 O13 C91 N10 175.7(14) . . . . ?
C91 N10 C92 C93 -104(2) . . . . ?
N10 C92 C93 C98 32(3) . . . . ?
N10 C92 C93 C94 -140(2) . . . . ?
C98 C93 C94 C95 6(4) . . . . ?
C92 C93 C94 C95 178(2) . . . . ?
C93 C94 C95 C96 -4(4) . . . . ?
C94 C95 C96 C97 3(4) . . . . ?
C95 C96 C97 C98 -6(3) . . . . ?
C94 C93 C98 C97 -8(3) . . . . ?
C92 C93 C98 C97 179.3(19) . . . . ?
C96 C97 C98 C93 9(3) . . . . ?
C77A N8A C80A C81A -71.8(15) . . . . ?
C78A N8A C80A C81A 104.9(10) . . . . ?
C77A N8A C80A C85A 106.1(13) . . . . ?
C78A N8A C80A C85A -77.2(11) . . . . ?
N8A C80A C81A C82A 177.6(10) . . . . ?
C85A C80A C81A C82A -0.1(3) . . . . ?
N8A C80A C81A C86A -2.4(11) . . . . ?
C85A C80A C81A C86A 180.0(4) . . . . ?
C80A C81A C82A C83A 0.1(3) . . . . ?
C86A C81A C82A C83A 180.0(4) . . . . ?
C81A C82A C83A C87A -180.0(4) . . . . ?
C81A C82A C83A C84A -0.2(6) . . . . ?
C82A C83A C84A C85A 0.5(8) . . . . ?
C87A C83A C84A C85A -179.8(5) . . . . ?
C83A C84A C85A C80A -0.6(8) . . . . ?
C83A C84A C85A C88A 180.0(5) . . . . ?
C81A C80A C85A C84A 0.4(6) . . . . ?
N8A C80A C85A C84A -177.4(11) . . . . ?
C81A C80A C85A C88A 179.8(4) . . . . ?
N8A C80A C85A C88A 2.1(12) . . . . ?
C78A N8A C77A N9A -0.3(7) . . . . ?
C80A N8A C77A N9A 176.9(16) . . . . ?
C78A N8A C77A Au2A 179.9(2) . . . . ?
C80A N8A C77A Au2A -2.9(17) . . . . ?
C79A N9A C77A N8A 0.3(8) . . . . ?
C89A N9A C77A N8A 175.2(15) . . . . ?
C79A N9A C77A Au2A -179.9(4) . . . . ?
C89A N9A C77A Au2A -5.0(16) . . . . ?
C77A N8A C78A C79A 0.1(7) . . . . ?
C80A N8A C78A C79A -177.2(16) . . . . ?
N8A C78A C79A N9A 0.1(8) . . . . ?
C77A N9A C79A C78A -0.3(8) . . . . ?
C89A N9A C79A C78A -175.1(16) . . . . ?
C77A N9A C89A C90A -79(2) . . . . ?
C79A N9A C89A C90A 95.3(18) . . . . ?
C91A O13A C90A C89A 108(3) . . . . ?
N9A C89A C90A O13A -66(2) . . . . ?
C90A O13A C91A O12A 0(4) . . . . ?
C90A O13A C91A N10A -169(2) . . . . ?
C92A N10A C91A O13A 157(2) . . . . ?
C92A N10A C91A O12A -12(4) . . . . ?
C91A N10A C92A C93A 97(3) . . . . ?
N10A C92A C93A C94A 52(3) . . . . ?
N10A C92A C93A C98A -138.7(17) . . . . ?
C98A C93A C94A C95A 0.0(3) . . . . ?
C92A C93A C94A C95A 169(2) . . . . ?
C93A C94A C95A C96A 0.0(3) . . . . ?
C94A C95A C96A C97A 0.0(7) . . . . ?
C95A C96A C97A C98A 0.0(9) . . . . ?
C96A C97A C98A C93A 0.0(9) . . . . ?
C94A C93A C98A C97A -0.1(7) . . . . ?
C92A C93A C98A C97A -169(2) . . . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.123

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1940595'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H17 N4 O2, C27 H36 N2, Au 1+, P F6 1-'

_chemical_formula_sum            'C42 H56 Au F6 N6 O2 P'
_chemical_formula_weight         1018.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0823(2)
_cell_length_b                   17.7057(4)
_cell_length_c                   24.2599(4)
_cell_angle_alpha                70.377(2)
_cell_angle_beta                 88.2690(10)
_cell_angle_gamma                79.328(2)
_cell_volume                     4403.63(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24232
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      75.7

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    7.196
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   'Gaussian and multi-scan'
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed microfocus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53753
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.697
_diffrn_reflns_theta_max         75.985
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18005
_reflns_number_gt                15527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.39.46, Agilent Technologies'

_computing_structure_solution    
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'






_refine_special_details          
;
The hydrogen atoms on the terminal nitrogen atoms were difficult to locate in 
the difference electron density map.  Three hydrogen atoms were added to both N6 
and N12 in an idealized, tetrahedral arrangement using an AFIX 137 instruction.  
After a few cycles of refinement, the constraint on the displacement parameters 
was removed and the isotropic displacement parameters for these six H atoms was 
allowed to refine.  Because there were only two H atoms attached to each of the 
nitrogen atoms, one H atom on each nitrogen was expected to have unreasonably 
high displacement parameters, which in fact was what was observed.  This H atom 
was removed from the refinement model.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+3.6544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18005
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3820(3) 0.0815(2) 0.22811(16) 0.0140(7) Uani 1 1 d . . . . .
C2 C 0.5053(4) 0.1139(3) 0.15070(18) 0.0206(8) Uani 1 1 d . . . . .
H2 H 0.531736 0.131097 0.111545 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5758(4) 0.0911(3) 0.19984(18) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.661788 0.089241 0.201853 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2790(4) 0.1317(3) 0.12978(17) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.2425(4) 0.0726(3) 0.11119(16) 0.0202(8) Uani 1 1 d . . . . .
C6 C 0.1380(4) 0.0982(3) 0.07388(18) 0.0240(9) Uani 1 1 d . . . . .
H6 H 0.109122 0.059831 0.060573 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0763(4) 0.1781(3) 0.05603(18) 0.0250(9) Uani 1 1 d . . . . .
H7 H 0.006004 0.194042 0.030389 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1157(4) 0.2351(3) 0.07515(18) 0.0235(8) Uani 1 1 d . . . . .
H8 H 0.071473 0.289634 0.062809 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2196(4) 0.2136(3) 0.11235(17) 0.0199(8) Uani 1 1 d . . . . .
C10 C 0.3139(4) -0.0141(3) 0.12796(19) 0.0268(9) Uani 1 1 d . . . . .
H10 H 0.368770 -0.024364 0.162702 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3943(5) -0.0242(3) 0.0780(2) 0.0368(11) Uani 1 1 d . . . . .
H11A H 0.342186 -0.015512 0.043728 0.055 Uiso 1 1 calc R U . . .
H11B H 0.443761 -0.079362 0.090081 0.055 Uiso 1 1 calc R U . . .
H11C H 0.448753 0.015901 0.068126 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2302(5) -0.0775(3) 0.1445(3) 0.0388(12) Uani 1 1 d . . . . .
H12A H 0.173084 -0.067297 0.173901 0.058 Uiso 1 1 calc R U . . .
H12B H 0.280286 -0.132251 0.160514 0.058 Uiso 1 1 calc R U . . .
H12C H 0.183728 -0.073419 0.109544 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2637(4) 0.2771(3) 0.13189(19) 0.0249(9) Uani 1 1 d . . . . .
H13 H 0.336824 0.249078 0.159004 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1663(5) 0.3138(3) 0.1652(2) 0.0369(11) Uani 1 1 d . . . . .
H14A H 0.198994 0.351813 0.179609 0.055 Uiso 1 1 calc R U . . .
H14B H 0.142453 0.270257 0.198507 0.055 Uiso 1 1 calc R U . . .
H14C H 0.094333 0.343168 0.139277 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3040(6) 0.3432(3) 0.0802(2) 0.0382(12) Uani 1 1 d . . . . .
H15A H 0.235207 0.369418 0.051627 0.057 Uiso 1 1 calc R U . . .
H15B H 0.372822 0.318642 0.061649 0.057 Uiso 1 1 calc R U . . .
H15C H 0.329806 0.384035 0.093893 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5336(4) 0.0531(3) 0.30748(17) 0.0176(7) Uani 1 1 d . . . . .
C17 C 0.5733(4) -0.0286(3) 0.34296(19) 0.0240(9) Uani 1 1 d D . . . .
C18 C 0.5986(4) -0.0419(3) 0.40176(19) 0.0291(10) Uani 1 1 d . . . . .
H18 H 0.625595 -0.096115 0.427493 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5852(4) 0.0222(3) 0.42353(19) 0.0296(10) Uani 1 1 d . . . . .
H19 H 0.600977 0.011371 0.463993 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5494(4) 0.1012(3) 0.38693(19) 0.0268(9) Uani 1 1 d . . . . .
H20 H 0.543806 0.144651 0.402150 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5208(4) 0.1189(3) 0.32754(19) 0.0210(8) Uani 1 1 d . . . . .
C22 C 0.5936(5) -0.0983(3) 0.3187(2) 0.0375(12) Uani 1 1 d D . . . .
H22 H 0.540101 -0.081354 0.285015 0.045 Uiso 0.73 1 d R U P A 1
H22A H 0.605420 -0.072954 0.278025 0.045 Uiso 0.27 1 d R U P B 2
C23 C 0.7200(7) -0.1163(5) 0.2995(5) 0.055(2) Uani 0.73 1 d D . P C 1
H23A H 0.742252 -0.066117 0.272521 0.083 Uiso 0.73 1 calc R U P C 1
H23B H 0.724826 -0.156604 0.279619 0.083 Uiso 0.73 1 calc R U P C 1
H23C H 0.776983 -0.138270 0.333684 0.083 Uiso 0.73 1 calc R U P C 1
C24 C 0.5579(7) -0.1762(4) 0.3626(3) 0.0398(16) Uani 0.73 1 d D . P C 1
H24A H 0.557488 -0.216414 0.342994 0.060 Uiso 0.73 1 calc R U P C 1
H24B H 0.475967 -0.162712 0.376936 0.060 Uiso 0.73 1 calc R U P C 1
H24C H 0.617750 -0.199060 0.395615 0.060 Uiso 0.73 1 calc R U P C 1
C23A C 0.4911(13) -0.1405(10) 0.3235(10) 0.052 Uiso 0.27 1 d D U P C 2
H23D H 0.483149 -0.173209 0.364499 0.078 Uiso 0.27 1 calc R U P C 2
H23E H 0.505663 -0.176233 0.299742 0.078 Uiso 0.27 1 calc R U P C 2
H23F H 0.415216 -0.100380 0.309373 0.078 Uiso 0.27 1 calc R U P C 2
C24A C 0.7143(13) -0.1567(10) 0.3434(11) 0.061 Uiso 0.27 1 d D U P C 2
H24D H 0.704574 -0.189121 0.384306 0.092 Uiso 0.27 1 calc R U P C 2
H24E H 0.779498 -0.125320 0.341186 0.092 Uiso 0.27 1 calc R U P C 2
H24F H 0.736191 -0.193169 0.320439 0.092 Uiso 0.27 1 calc R U P C 2
C25 C 0.4735(4) 0.2062(3) 0.2882(2) 0.0259(9) Uani 1 1 d . . . . .
H25 H 0.458450 0.205264 0.248028 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3521(5) 0.2410(3) 0.3092(3) 0.0368(11) Uani 1 1 d . . . . .
H26A H 0.292782 0.205468 0.311384 0.055 Uiso 1 1 calc R U . . .
H26B H 0.320421 0.295718 0.281677 0.055 Uiso 1 1 calc R U . . .
H26C H 0.364849 0.244348 0.348055 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5700(5) 0.2596(3) 0.2840(3) 0.0417(12) Uani 1 1 d . . . . .
H27A H 0.584676 0.262929 0.322667 0.063 Uiso 1 1 calc R U . . .
H27B H 0.540191 0.314433 0.256318 0.063 Uiso 1 1 calc R U . . .
H27C H 0.646784 0.235416 0.270338 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0873(3) 0.0419(3) 0.32921(17) 0.0171(7) Uani 1 1 d . . . . .
C29 C -0.1087(4) 0.0460(3) 0.3574(2) 0.0287(10) Uani 1 1 d . . . . .
H29 H -0.195419 0.062057 0.357437 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0382(4) -0.0163(3) 0.39795(19) 0.0265(9) Uani 1 1 d . . . . .
H30 H -0.065451 -0.052317 0.432657 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0687(4) 0.1524(3) 0.26446(18) 0.0220(8) Uani 1 1 d . . . . .
C32 C -0.0876(4) 0.2297(3) 0.26964(19) 0.0240(8) Uani 1 1 d . . . . .
C33 C -0.1311(4) 0.2972(3) 0.2202(2) 0.0289(9) Uani 1 1 d . . . . .
H33 H -0.145013 0.350277 0.223018 0.035 Uiso 1 1 calc R U . . .
C34 C -0.1544(4) 0.2882(3) 0.1669(2) 0.0287(10) Uani 1 1 d . . . . .
C35 C -0.1343(4) 0.2099(3) 0.16356(19) 0.0256(9) Uani 1 1 d . . . . .
H35 H -0.150752 0.203299 0.127391 0.031 Uiso 1 1 calc R U . . .
C36 C -0.0906(4) 0.1405(3) 0.21172(19) 0.0222(8) Uani 1 1 d . . . . .
C37 C -0.0635(5) 0.2409(3) 0.3272(2) 0.0361(11) Uani 1 1 d . . . . .
H37A H -0.124744 0.219549 0.355260 0.054 Uiso 1 1 calc R U . . .
H37B H -0.068980 0.299084 0.320995 0.054 Uiso 1 1 calc R U . . .
H37C H 0.018873 0.211319 0.342757 0.054 Uiso 1 1 calc R U . . .
C38 C -0.1997(5) 0.3601(4) 0.1135(2) 0.0400(12) Uani 1 1 d . . . . .
H38A H -0.129491 0.379023 0.091174 0.060 Uiso 1 1 calc R U . . .
H38B H -0.247445 0.404206 0.125331 0.060 Uiso 1 1 calc R U . . .
H38C H -0.251878 0.344092 0.089052 0.060 Uiso 1 1 calc R U . . .
C39 C -0.0656(4) 0.0575(3) 0.2061(2) 0.0308(10) Uani 1 1 d . . . . .
H39A H -0.102955 0.060120 0.169234 0.046 Uiso 1 1 calc R U . . .
H39B H -0.100771 0.019506 0.239003 0.046 Uiso 1 1 calc R U . . .
H39C H 0.023331 0.038589 0.206307 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1876(4) -0.0749(3) 0.41473(19) 0.0253(9) Uani 1 1 d . . . . .
H40A H 0.260638 -0.073312 0.390126 0.030 Uiso 1 1 calc R U . . .
H40B H 0.170934 -0.131135 0.427867 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2139(5) -0.0525(3) 0.4676(2) 0.0290(9) Uani 1 1 d . . . . .
H41A H 0.137590 -0.045920 0.489094 0.035 Uiso 1 1 calc R U . . .
H41B H 0.274942 -0.096750 0.494244 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1872(4) 0.0895(3) 0.45588(19) 0.0268(9) Uani 1 1 d . . . . .
C43 C 1.0078(4) 0.6846(2) 0.21663(17) 0.0167(7) Uani 1 1 d . . . . .
C44 C 1.1993(4) 0.7015(3) 0.18704(19) 0.0226(8) Uani 1 1 d . . . . .
H44 H 1.285259 0.700225 0.188256 0.027 Uiso 1 1 calc R U . . .
C45 C 1.1236(4) 0.7305(3) 0.13894(19) 0.0253(9) Uani 1 1 d . . . . .
H45 H 1.146403 0.753566 0.099620 0.030 Uiso 1 1 calc R U . . .
C46 C 1.1689(4) 0.6351(3) 0.29462(18) 0.0202(8) Uani 1 1 d . . . . .
C47 C 1.1945(4) 0.5492(3) 0.31731(19) 0.0226(8) Uani 1 1 d . . . . .
C48 C 1.2351(4) 0.5135(3) 0.3756(2) 0.0274(10) Uani 1 1 d . . . . .
H48 H 1.254053 0.455746 0.392478 0.033 Uiso 1 1 calc R U . . .
C49 C 1.2482(4) 0.5607(3) 0.4092(2) 0.0332(11) Uani 1 1 d . . . . .
H49 H 1.275047 0.534899 0.449043 0.040 Uiso 1 1 calc R U . . .
C50 C 1.2231(5) 0.6443(3) 0.3862(2) 0.0325(10) Uani 1 1 d . . . . .
H50 H 1.233785 0.675591 0.410178 0.039 Uiso 1 1 calc R U . . .
C51 C 1.1819(4) 0.6843(3) 0.3276(2) 0.0280(9) Uani 1 1 d . . . . .
C52 C 1.1824(4) 0.4990(3) 0.2784(2) 0.0272(9) Uani 1 1 d . . . . .
H52 H 1.129874 0.535330 0.243329 0.033 Uiso 1 1 calc R U . . .
C53 C 1.3094(5) 0.4727(3) 0.2568(3) 0.0392(12) Uani 1 1 d . . . . .
H53A H 1.347914 0.520579 0.239549 0.059 Uiso 1 1 calc R U . . .
H53B H 1.300651 0.447452 0.227219 0.059 Uiso 1 1 calc R U . . .
H53C H 1.360980 0.433252 0.289845 0.059 Uiso 1 1 calc R U . . .
C54 C 1.1200(5) 0.4265(3) 0.3086(3) 0.0421(13) Uani 1 1 d . . . . .
H54A H 1.167143 0.391230 0.344430 0.063 Uiso 1 1 calc R U . . .
H54B H 1.116286 0.395455 0.282218 0.063 Uiso 1 1 calc R U . . .
H54C H 1.036531 0.446311 0.318566 0.063 Uiso 1 1 calc R U . . .
C55 C 1.1516(6) 0.7770(3) 0.3026(3) 0.0409(12) Uani 1 1 d . . . . .
H55 H 1.132119 0.793061 0.259746 0.049 Uiso 1 1 calc R U . . .
C56 C 1.0384(6) 0.8088(4) 0.3308(4) 0.065(2) Uani 1 1 d . . . . .
H56A H 0.966200 0.793230 0.318306 0.097 Uiso 1 1 calc R U . . .
H56B H 1.026610 0.868351 0.318914 0.097 Uiso 1 1 calc R U . . .
H56C H 1.049299 0.785154 0.373538 0.097 Uiso 1 1 calc R U . . .
C57 C 1.2578(6) 0.8159(4) 0.3097(3) 0.0487(14) Uani 1 1 d . . . . .
H57A H 1.280426 0.799638 0.351326 0.073 Uiso 1 1 calc R U . . .
H57B H 1.233639 0.875460 0.293483 0.073 Uiso 1 1 calc R U . . .
H57C H 1.328246 0.797950 0.288767 0.073 Uiso 1 1 calc R U . . .
C58 C 0.9002(4) 0.7360(3) 0.11980(17) 0.0186(8) Uani 1 1 d . . . . .
C59 C 0.8813(4) 0.6732(3) 0.09972(17) 0.0191(8) Uani 1 1 d . . . . .
C60 C 0.7773(4) 0.6887(3) 0.06432(19) 0.0249(9) Uani 1 1 d . . . . .
H60 H 0.760073 0.647192 0.050805 0.030 Uiso 1 1 calc R U . . .
C61 C 0.6982(4) 0.7634(3) 0.0483(2) 0.0286(10) Uani 1 1 d . . . . .
H61 H 0.628005 0.772795 0.023720 0.034 Uiso 1 1 calc R U . . .
C62 C 0.7211(4) 0.8244(3) 0.06801(19) 0.0252(9) Uani 1 1 d . . . . .
H62 H 0.666733 0.875728 0.056478 0.030 Uiso 1 1 calc R U . . .
C63 C 0.8227(4) 0.8115(3) 0.10449(17) 0.0212(8) Uani 1 1 d . . . . .
C64 C 0.9690(4) 0.5915(3) 0.11637(19) 0.0236(8) Uani 1 1 d . . . . .
H64 H 1.042904 0.596823 0.136433 0.028 Uiso 1 1 calc R U . . .
C65 C 0.9105(5) 0.5251(3) 0.1600(2) 0.0341(11) Uani 1 1 d . . . . .
H65A H 0.886302 0.540902 0.194380 0.051 Uiso 1 1 calc R U . . .
H65B H 0.969926 0.473632 0.172143 0.051 Uiso 1 1 calc R U . . .
H65C H 0.837830 0.518189 0.141544 0.051 Uiso 1 1 calc R U . . .
C66 C 1.0130(6) 0.5691(4) 0.0622(2) 0.0462(14) Uani 1 1 d . . . . .
H66A H 0.942405 0.563834 0.041283 0.069 Uiso 1 1 calc R U . . .
H66B H 1.071451 0.517186 0.074469 0.069 Uiso 1 1 calc R U . . .
H66C H 1.053287 0.612012 0.036170 0.069 Uiso 1 1 calc R U . . .
C67 C 0.8497(5) 0.8801(3) 0.1244(2) 0.0283(9) Uani 1 1 d . . . . .
H67 H 0.908609 0.855857 0.158974 0.034 Uiso 1 1 calc R U . . .
C68 C 0.7323(7) 0.9275(5) 0.1420(4) 0.074(3) Uani 1 1 d . . . . .
H68A H 0.754301 0.968190 0.157079 0.111 Uiso 1 1 calc R U . . .
H68B H 0.691542 0.889456 0.172332 0.111 Uiso 1 1 calc R U . . .
H68C H 0.676615 0.955020 0.107603 0.111 Uiso 1 1 calc R U . . .
C69 C 0.9070(6) 0.9406(3) 0.0758(2) 0.0385(12) Uani 1 1 d . . . . .
H69A H 0.983915 0.912481 0.065025 0.058 Uiso 1 1 calc R U . . .
H69B H 0.923900 0.983956 0.089408 0.058 Uiso 1 1 calc R U . . .
H69C H 0.850116 0.964410 0.041666 0.058 Uiso 1 1 calc R U . . .
C70 C 0.7264(4) 0.6177(3) 0.32066(18) 0.0202(8) Uani 1 1 d . . . . .
C71 C 0.5456(4) 0.5829(3) 0.3525(2) 0.0302(10) Uani 1 1 d . . . . .
H71 H 0.466589 0.569158 0.352891 0.036 Uiso 1 1 calc R U . . .
C72 C 0.6034(4) 0.5912(3) 0.3971(2) 0.0302(10) Uani 1 1 d . . . . .
H72 H 0.573509 0.584052 0.435343 0.036 Uiso 1 1 calc R U . . .
C73 C 0.6017(4) 0.5852(3) 0.25169(19) 0.0246(9) Uani 1 1 d . . . . .
C74 C 0.5556(4) 0.6516(3) 0.2016(2) 0.0288(10) Uani 1 1 d . . . . .
C75 C 0.5312(4) 0.6350(3) 0.1520(2) 0.0322(11) Uani 1 1 d . . . . .
H75 H 0.499896 0.679189 0.117750 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5503(4) 0.5569(3) 0.1500(2) 0.0322(10) Uani 1 1 d . . . . .
C77 C 0.5995(4) 0.4920(3) 0.2002(2) 0.0306(10) Uani 1 1 d . . . . .
H77 H 0.615007 0.438002 0.199012 0.037 Uiso 1 1 calc R U . . .
C78 C 0.6260(4) 0.5050(3) 0.25134(19) 0.0244(9) Uani 1 1 d . . . . .
C79 C 0.5367(5) 0.7376(3) 0.2028(2) 0.0366(12) Uani 1 1 d . . . . .
H79A H 0.616660 0.753765 0.202844 0.055 Uiso 1 1 calc R U . . .
H79B H 0.493651 0.740305 0.238138 0.055 Uiso 1 1 calc R U . . .
H79C H 0.487587 0.774770 0.168074 0.055 Uiso 1 1 calc R U . . .
C80 C 0.5191(6) 0.5417(4) 0.0951(2) 0.0469(14) Uani 1 1 d . . . . .
H80A H 0.451810 0.584729 0.073146 0.070 Uiso 1 1 calc R U . . .
H80B H 0.493804 0.488602 0.105516 0.070 Uiso 1 1 calc R U . . .
H80C H 0.591425 0.541934 0.070780 0.070 Uiso 1 1 calc R U . . .
C81 C 0.6781(5) 0.4349(3) 0.3050(2) 0.0331(10) Uani 1 1 d . . . . .
H81A H 0.747765 0.448332 0.321332 0.050 Uiso 1 1 calc R U . . .
H81B H 0.705836 0.385904 0.294343 0.050 Uiso 1 1 calc R U . . .
H81C H 0.614592 0.424827 0.334169 0.050 Uiso 1 1 calc R U . . .
C82 C 0.8144(5) 0.6140(3) 0.4147(2) 0.0302(10) Uani 1 1 d . . . . .
H82A H 0.781497 0.615700 0.452756 0.036 Uiso 1 1 calc R U . . .
H82B H 0.848963 0.663929 0.396011 0.036 Uiso 1 1 calc R U . . .
C83 C 0.9145(5) 0.5398(3) 0.4248(2) 0.0285(9) Uani 1 1 d . . . . .
H83A H 0.954269 0.540504 0.387641 0.034 Uiso 1 1 calc R U . . .
H83B H 0.977750 0.538897 0.453128 0.034 Uiso 1 1 calc R U . . .
C84 C 0.9327(5) 0.3962(3) 0.4601(2) 0.0314(10) Uani 1 1 d . . . . .
Au1 Au 0.23487(2) 0.06344(2) 0.27844(2) 0.01455(5) Uani 1 1 d . . . . .
Au2 Au 0.86673(2) 0.65067(2) 0.26804(2) 0.01598(6) Uani 1 1 d . . . . .
N1 N 0.3857(3) 0.1074(2) 0.16866(14) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.5004(3) 0.0709(2) 0.24674(14) 0.0170(6) Uani 1 1 d . . . . .
N3 N -0.0301(3) 0.0825(2) 0.31525(15) 0.0223(7) Uani 1 1 d . . . . .
N4 N 0.0818(3) -0.0185(2) 0.38000(15) 0.0203(7) Uani 1 1 d . . . . .
N5 N 0.2549(4) 0.1475(3) 0.4484(2) 0.0389(10) Uani 1 1 d D . . . .
N6 N 0.1986(5) 0.2229(3) 0.4543(3) 0.0595(16) Uani 1 1 d . . . . .
H6A H 0.185584 0.261672 0.418161 0.16(6) Uiso 1 1 d R . . . .
H6B H 0.248981 0.237667 0.476268 0.17(6) Uiso 1 1 d R . . . .
N7 N 1.1261(3) 0.6738(2) 0.23431(15) 0.0187(7) Uani 1 1 d . . . . .
N8 N 1.0068(3) 0.7206(2) 0.15761(15) 0.0189(7) Uani 1 1 d . . . . .
N9 N 0.6228(3) 0.5982(2) 0.30559(17) 0.0245(7) Uani 1 1 d . . . . .
N10 N 0.7148(3) 0.6121(2) 0.37719(16) 0.0237(7) Uani 1 1 d . . . . .
N11 N 0.8679(5) 0.3361(3) 0.4721(2) 0.0408(10) Uani 1 1 d D . . . .
N12 N 0.9246(5) 0.2536(3) 0.4944(3) 0.0506(13) Uani 1 1 d . . . . .
H12D H 0.957481 0.237231 0.464550 0.12(4) Uiso 1 1 d R . . . .
H12F H 0.985200 0.247495 0.520888 0.045(19) Uiso 1 1 d R . . . .
O1 O 0.2607(3) 0.0223(2) 0.44931(14) 0.0280(7) Uani 1 1 d . . . . .
O2 O 0.0800(3) 0.0937(2) 0.46703(15) 0.0323(7) Uani 1 1 d . . . . .
O3 O 0.8571(3) 0.4693(2) 0.44781(15) 0.0325(7) Uani 1 1 d . . . . .
O4 O 1.0438(4) 0.3872(2) 0.4627(2) 0.0484(10) Uani 1 1 d . . . . .
P1 P 0.69462(10) 0.18703(7) 0.00682(4) 0.0222(2) Uani 1 1 d . . . . .
P2 P 0.52845(13) 0.29347(9) 0.46943(6) 0.0351(3) Uani 1 1 d . . . . .
F1 F 0.5792(3) 0.2443(2) 0.02148(16) 0.0494(8) Uani 1 1 d . . . . .
F2 F 0.8107(3) 0.1304(2) -0.00805(13) 0.0395(7) Uani 1 1 d . . . . .
F3 F 0.7751(3) 0.2560(2) -0.00295(16) 0.0460(8) Uani 1 1 d . . . . .
F4 F 0.6531(3) 0.2223(2) -0.06113(12) 0.0428(8) Uani 1 1 d . . . . .
F5 F 0.6136(3) 0.1186(2) 0.01709(12) 0.0399(7) Uani 1 1 d . . . . .
F6 F 0.7363(3) 0.1496(2) 0.07467(12) 0.0388(7) Uani 1 1 d . . . . .
F7 F 0.4496(3) 0.3280(2) 0.40949(15) 0.0539(9) Uani 1 1 d . . . . .
F8 F 0.6084(4) 0.2578(3) 0.52902(16) 0.0625(11) Uani 1 1 d . . . . .
F9 F 0.4889(3) 0.2066(2) 0.48234(15) 0.0476(8) Uani 1 1 d . . . . .
F10 F 0.4112(4) 0.3212(3) 0.50223(18) 0.0619(11) Uani 1 1 d . . . . .
F11 F 0.5723(5) 0.3787(3) 0.4561(2) 0.0767(13) Uani 1 1 d . . . . .
F12 F 0.6455(3) 0.2637(2) 0.43626(16) 0.0512(8) Uani 1 1 d . . . . .
H11N H 0.790(2) 0.345(5) 0.473(3) 0.06(2) Uiso 1 1 d D . . . .
H5N H 0.329(3) 0.142(4) 0.437(3) 0.034(16) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.359(5) . ?
C1 N1 1.361(5) . ?
C1 Au1 2.016(4) . ?
C2 C3 1.345(6) . ?
C2 N1 1.396(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 C9 1.402(6) . ?
C4 N1 1.442(5) . ?
C5 C6 1.399(6) . ?
C5 C10 1.516(6) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(6) . ?
C10 C11 1.521(7) . ?
C10 C12 1.530(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.511(7) . ?
C13 C15 1.522(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.390(6) . ?
C16 C17 1.405(6) . ?
C16 N2 1.444(5) . ?
C17 C18 1.393(6) . ?
C17 C22 1.515(7) . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.521(6) . ?
C22 C23A 1.453(8) . ?
C22 C23 1.476(7) . ?
C22 C24A 1.529(8) . ?
C22 C24 1.544(6) . ?
C22 H22 0.9539 . ?
C22 H22A 0.9542 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.521(7) . ?
C25 C27 1.532(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.341(5) . ?
C28 N3 1.357(5) . ?
C28 Au1 2.033(4) . ?
C29 C30 1.339(7) . ?
C29 N3 1.391(5) . ?
C29 H29 0.9500 . ?
C30 N4 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C31 C36 1.399(6) . ?
C31 N3 1.429(5) . ?
C32 C33 1.399(6) . ?
C32 C37 1.514(6) . ?
C33 C34 1.390(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(7) . ?
C34 C38 1.499(7) . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.495(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.464(6) . ?
C40 C41 1.514(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.436(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.204(6) . ?
C42 N5 1.342(7) . ?
C42 O1 1.366(6) . ?
C43 N7 1.351(5) . ?
C43 N8 1.357(5) . ?
C43 Au2 2.022(4) . ?
C44 C45 1.352(6) . ?
C44 N7 1.388(5) . ?
C44 H44 0.9500 . ?
C45 N8 1.380(6) . ?
C45 H45 0.9500 . ?
C46 C51 1.393(6) . ?
C46 C47 1.408(6) . ?
C46 N7 1.443(5) . ?
C47 C48 1.391(6) . ?
C47 C52 1.522(7) . ?
C48 C49 1.375(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.406(6) . ?
C50 H50 0.9500 . ?
C51 C55 1.522(7) . ?
C52 C54 1.526(6) . ?
C52 C53 1.533(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.510(9) . ?
C55 C56 1.518(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.386(6) . ?
C58 C59 1.405(6) . ?
C58 N8 1.446(5) . ?
C59 C60 1.388(6) . ?
C59 C64 1.520(6) . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(6) . ?
C62 H62 0.9500 . ?
C63 C67 1.528(6) . ?
C64 C65 1.526(6) . ?
C64 C66 1.538(7) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.517(7) . ?
C67 C68 1.543(8) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N9 1.352(6) . ?
C70 N10 1.346(6) . ?
C70 Au2 2.026(4) . ?
C71 C72 1.337(8) . ?
C71 N9 1.386(6) . ?
C71 H71 0.9500 . ?
C72 N10 1.382(6) . ?
C72 H72 0.9500 . ?
C73 C78 1.399(6) . ?
C73 C74 1.405(6) . ?
C73 N9 1.435(6) . ?
C74 C75 1.377(8) . ?
C74 C79 1.508(8) . ?
C75 C76 1.376(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.402(7) . ?
C76 C80 1.507(8) . ?
C77 C78 1.385(7) . ?
C77 H77 0.9500 . ?
C78 C81 1.504(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N10 1.464(6) . ?
C82 C83 1.508(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O3 1.443(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O4 1.213(7) . ?
C84 N11 1.340(7) . ?
C84 O3 1.349(6) . ?
N5 N6 1.417(7) . ?
N5 H5N 0.85(2) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N11 N12 1.404(7) . ?
N11 H11N 0.85(2) . ?
N12 H12D 0.9100 . ?
N12 H12F 0.9100 . ?
P1 F5 1.588(3) . ?
P1 F1 1.589(3) . ?
P1 F2 1.590(3) . ?
P1 F3 1.594(3) . ?
P1 F6 1.601(3) . ?
P1 F4 1.602(3) . ?
P2 F10 1.590(4) . ?
P2 F8 1.591(4) . ?
P2 F7 1.592(4) . ?
P2 F11 1.598(4) . ?
P2 F9 1.605(4) . ?
P2 F12 1.605(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 104.7(3) . . ?
N2 C1 Au1 127.0(3) . . ?
N1 C1 Au1 128.3(3) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.5(4) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 124.1(4) . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 117.8(4) . . ?
C4 C5 C6 116.4(4) . . ?
C4 C5 C10 122.5(4) . . ?
C6 C5 C10 121.0(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C13 120.5(4) . . ?
C4 C9 C13 123.0(4) . . ?
C5 C10 C11 110.0(4) . . ?
C5 C10 C12 112.5(4) . . ?
C11 C10 C12 109.8(4) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 111.1(4) . . ?
C14 C13 C15 111.0(4) . . ?
C9 C13 C15 111.3(4) . . ?
C14 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.0(4) . . ?
C21 C16 N2 117.0(4) . . ?
C17 C16 N2 119.0(4) . . ?
C18 C17 C16 116.2(4) . . ?
C18 C17 C22 121.3(4) . . ?
C16 C17 C22 122.5(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C25 122.4(4) . . ?
C20 C21 C25 120.7(4) . . ?
C23A C22 C17 115.5(7) . . ?
C23 C22 C17 113.2(5) . . ?
C23A C22 C24A 112.5(9) . . ?
C17 C22 C24A 110.6(7) . . ?
C23 C22 C24 110.3(5) . . ?
C17 C22 C24 111.8(4) . . ?
C23 C22 H22 107.2 . . ?
C17 C22 H22 106.5 . . ?
C24 C22 H22 107.5 . . ?
C23A C22 H22A 107.2 . . ?
C17 C22 H22A 104.3 . . ?
C24A C22 H22A 105.8 . . ?
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 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 C21 110.9(4) . . ?
C26 C25 C27 111.7(4) . . ?
C21 C25 C27 110.8(4) . . ?
C26 C25 H25 107.8 . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 105.5(3) . . ?
N4 C28 Au1 128.3(3) . . ?
N3 C28 Au1 126.0(3) . . ?
C30 C29 N3 106.5(4) . . ?
C30 C29 H29 126.8 . . ?
N3 C29 H29 126.8 . . ?
C29 C30 N4 107.4(4) . . ?
C29 C30 H30 126.3 . . ?
N4 C30 H30 126.3 . . ?
C32 C31 C36 122.3(4) . . ?
C32 C31 N3 118.9(4) . . ?
C36 C31 N3 118.7(4) . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 C37 121.2(4) . . ?
C33 C32 C37 120.6(4) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 C38 121.9(5) . . ?
C35 C34 C38 119.5(5) . . ?
C34 C35 C36 122.1(4) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 117.4(4) . . ?
C35 C36 C39 120.8(4) . . ?
C31 C36 C39 121.8(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 111.0(4) . . ?
N4 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
N4 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O1 C41 C40 110.0(4) . . ?
O1 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O2 C42 N5 127.2(5) . . ?
O2 C42 O1 124.3(5) . . ?
N5 C42 O1 108.5(4) . . ?
N7 C43 N8 104.8(3) . . ?
N7 C43 Au2 126.6(3) . . ?
N8 C43 Au2 128.6(3) . . ?
C45 C44 N7 106.1(4) . . ?
C45 C44 H44 126.9 . . ?
N7 C44 H44 126.9 . . ?
C44 C45 N8 107.2(4) . . ?
C44 C45 H45 126.4 . . ?
N8 C45 H45 126.4 . . ?
C51 C46 C47 123.3(4) . . ?
C51 C46 N7 118.5(4) . . ?
C47 C46 N7 118.2(4) . . ?
C48 C47 C46 117.0(4) . . ?
C48 C47 C52 122.3(4) . . ?
C46 C47 C52 120.6(4) . . ?
C49 C48 C47 120.9(4) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 C48 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 116.9(4) . . ?
C46 C51 C55 122.5(4) . . ?
C50 C51 C55 120.6(5) . . ?
C54 C52 C47 112.6(4) . . ?
C54 C52 C53 112.1(4) . . ?
C47 C52 C53 109.2(4) . . ?
C54 C52 H52 107.6 . . ?
C47 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 110.5(5) . . ?
C57 C55 C51 112.5(5) . . ?
C56 C55 C51 110.0(5) . . ?
C57 C55 H55 107.9 . . ?
C56 C55 H55 107.9 . . ?
C51 C55 H55 107.9 . . ?
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 . . ?
C63 C58 C59 123.1(4) . . ?
C63 C58 N8 119.2(4) . . ?
C59 C58 N8 117.6(4) . . ?
C60 C59 C58 116.8(4) . . ?
C60 C59 C64 121.1(4) . . ?
C58 C59 C64 122.1(4) . . ?
C61 C60 C59 121.4(4) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C62 117.7(4) . . ?
C58 C63 C67 121.8(4) . . ?
C62 C63 C67 120.4(4) . . ?
C59 C64 C65 110.5(4) . . ?
C59 C64 C66 111.8(4) . . ?
C65 C64 C66 112.0(4) . . ?
C59 C64 H64 107.4 . . ?
C65 C64 H64 107.4 . . ?
C66 C64 H64 107.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C63 110.6(4) . . ?
C69 C67 C68 107.7(5) . . ?
C63 C67 C68 112.1(5) . . ?
C69 C67 H67 108.8 . . ?
C63 C67 H67 108.8 . . ?
C68 C67 H67 108.8 . . ?
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 . . ?
N9 C70 N10 105.4(4) . . ?
N9 C70 Au2 126.8(3) . . ?
N10 C70 Au2 127.8(3) . . ?
C72 C71 N9 107.0(4) . . ?
C72 C71 H71 126.5 . . ?
N9 C71 H71 126.5 . . ?
C71 C72 N10 107.0(4) . . ?
C71 C72 H72 126.5 . . ?
N10 C72 H72 126.5 . . ?
C78 C73 C74 121.9(5) . . ?
C78 C73 N9 117.9(4) . . ?
C74 C73 N9 120.2(4) . . ?
C75 C74 C73 117.6(5) . . ?
C75 C74 C79 122.0(4) . . ?
C73 C74 C79 120.3(5) . . ?
C74 C75 C76 122.6(4) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 118.5(5) . . ?
C75 C76 C80 120.6(5) . . ?
C77 C76 C80 120.9(5) . . ?
C78 C77 C76 121.5(5) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C73 117.9(4) . . ?
C77 C78 C81 121.0(4) . . ?
C73 C78 C81 121.1(4) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N10 C82 C83 110.8(4) . . ?
N10 C82 H82A 109.5 . . ?
C83 C82 H82A 109.5 . . ?
N10 C82 H82B 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
O3 C83 C82 107.0(4) . . ?
O3 C83 H83A 110.3 . . ?
C82 C83 H83A 110.3 . . ?
O3 C83 H83B 110.3 . . ?
C82 C83 H83B 110.3 . . ?
H83A C83 H83B 108.6 . . ?
O4 C84 N11 125.5(5) . . ?
O4 C84 O3 123.7(5) . . ?
N11 C84 O3 110.7(5) . . ?
C1 Au1 C28 178.35(15) . . ?
C43 Au2 C70 178.87(17) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 124.5(3) . . ?
C2 N1 C4 124.8(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C16 122.0(3) . . ?
C3 N2 C16 126.5(3) . . ?
C28 N3 C29 110.2(4) . . ?
C28 N3 C31 125.4(4) . . ?
C29 N3 C31 124.4(4) . . ?
C28 N4 C30 110.4(4) . . ?
C28 N4 C40 125.5(4) . . ?
C30 N4 C40 123.9(4) . . ?
C42 N5 N6 118.9(5) . . ?
C42 N5 H5N 122(4) . . ?
N6 N5 H5N 119(4) . . ?
N5 N6 H6A 109.1 . . ?
N5 N6 H6B 109.4 . . ?
H6A N6 H6B 109.5 . . ?
C43 N7 C44 111.2(3) . . ?
C43 N7 C46 123.2(3) . . ?
C44 N7 C46 125.5(3) . . ?
C43 N8 C45 110.7(3) . . ?
C43 N8 C58 123.5(3) . . ?
C45 N8 C58 125.3(3) . . ?
C70 N9 C71 110.1(4) . . ?
C70 N9 C73 125.2(4) . . ?
C71 N9 C73 124.3(4) . . ?
C70 N10 C72 110.5(4) . . ?
C70 N10 C82 124.3(4) . . ?
C72 N10 C82 124.4(4) . . ?
C84 N11 N12 121.8(5) . . ?
C84 N11 H11N 122(5) . . ?
N12 N11 H11N 115(5) . . ?
N11 N12 H12D 109.3 . . ?
N11 N12 H12F 109.2 . . ?
H12D N12 H12F 109.5 . . ?
C42 O1 C41 117.4(4) . . ?
C84 O3 C83 115.9(4) . . ?
F5 P1 F1 88.9(2) . . ?
F5 P1 F2 91.60(19) . . ?
F1 P1 F2 179.5(2) . . ?
F5 P1 F3 179.3(2) . . ?
F1 P1 F3 90.6(2) . . ?
F2 P1 F3 88.96(19) . . ?
F5 P1 F6 89.13(16) . . ?
F1 P1 F6 90.24(19) . . ?
F2 P1 F6 89.87(17) . . ?
F3 P1 F6 90.53(18) . . ?
F5 P1 F4 89.78(17) . . ?
F1 P1 F4 90.63(19) . . ?
F2 P1 F4 89.28(17) . . ?
F3 P1 F4 90.58(19) . . ?
F6 P1 F4 178.6(2) . . ?
F10 P2 F8 91.0(2) . . ?
F10 P2 F7 89.7(2) . . ?
F8 P2 F7 179.0(3) . . ?
F10 P2 F11 92.1(3) . . ?
F8 P2 F11 89.7(3) . . ?
F7 P2 F11 90.8(3) . . ?
F10 P2 F9 89.8(2) . . ?
F8 P2 F9 89.7(2) . . ?
F7 P2 F9 89.7(2) . . ?
F11 P2 F9 178.1(3) . . ?
F10 P2 F12 178.7(2) . . ?
F8 P2 F12 89.3(2) . . ?
F7 P2 F12 89.9(2) . . ?
F11 P2 F12 89.2(3) . . ?
F9 P2 F12 89.0(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.2(5) . . . . ?
C9 C4 C5 C6 -1.5(6) . . . . ?
N1 C4 C5 C6 179.5(3) . . . . ?
C9 C4 C5 C10 176.0(4) . . . . ?
N1 C4 C5 C10 -3.0(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C10 C5 C6 C7 -176.6(4) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C13 178.6(4) . . . . ?
C5 C4 C9 C8 1.6(6) . . . . ?
N1 C4 C9 C8 -179.3(3) . . . . ?
C5 C4 C9 C13 -178.2(4) . . . . ?
N1 C4 C9 C13 0.9(6) . . . . ?
C4 C5 C10 C11 -99.5(5) . . . . ?
C6 C5 C10 C11 77.9(5) . . . . ?
C4 C5 C10 C12 137.7(4) . . . . ?
C6 C5 C10 C12 -44.9(6) . . . . ?
C8 C9 C13 C14 60.4(5) . . . . ?
C4 C9 C13 C14 -119.8(5) . . . . ?
C8 C9 C13 C15 -63.8(5) . . . . ?
C4 C9 C13 C15 116.0(5) . . . . ?
C21 C16 C17 C18 1.0(6) . . . . ?
N2 C16 C17 C18 -177.2(4) . . . . ?
C21 C16 C17 C22 -176.1(4) . . . . ?
N2 C16 C17 C22 5.6(6) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C22 C17 C18 C19 177.1(4) . . . . ?
C17 C18 C19 C20 -1.7(7) . . . . ?
C18 C19 C20 C21 2.5(7) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
N2 C16 C21 C20 178.0(4) . . . . ?
C17 C16 C21 C25 -177.9(4) . . . . ?
N2 C16 C21 C25 0.3(6) . . . . ?
C19 C20 C21 C16 -1.6(6) . . . . ?
C19 C20 C21 C25 176.2(4) . . . . ?
C18 C17 C22 C23A 87.4(12) . . . . ?
C16 C17 C22 C23A -95.6(11) . . . . ?
C18 C17 C22 C23 -86.9(7) . . . . ?
C16 C17 C22 C23 90.1(7) . . . . ?
C18 C17 C22 C24A -41.9(12) . . . . ?
C16 C17 C22 C24A 135.2(11) . . . . ?
C18 C17 C22 C24 38.3(6) . . . . ?
C16 C17 C22 C24 -144.6(5) . . . . ?
C16 C21 C25 C26 115.8(5) . . . . ?
C20 C21 C25 C26 -61.8(5) . . . . ?
C16 C21 C25 C27 -119.7(5) . . . . ?
C20 C21 C25 C27 62.7(6) . . . . ?
N3 C29 C30 N4 -1.1(5) . . . . ?
C36 C31 C32 C33 0.6(6) . . . . ?
N3 C31 C32 C33 -177.0(4) . . . . ?
C36 C31 C32 C37 179.9(4) . . . . ?
N3 C31 C32 C37 2.3(6) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C37 C32 C33 C34 -179.7(5) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C32 C33 C34 C38 -179.4(5) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C38 C34 C35 C36 179.2(4) . . . . ?
C34 C35 C36 C31 0.7(6) . . . . ?
C34 C35 C36 C39 -177.7(4) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
N3 C31 C36 C35 176.8(4) . . . . ?
C32 C31 C36 C39 177.7(4) . . . . ?
N3 C31 C36 C39 -4.7(6) . . . . ?
N4 C40 C41 O1 -69.9(5) . . . . ?
N7 C44 C45 N8 0.3(5) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
N7 C46 C47 C48 -179.7(4) . . . . ?
C51 C46 C47 C52 -178.0(4) . . . . ?
N7 C46 C47 C52 2.5(6) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C52 C47 C48 C49 178.2(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C48 C49 C50 C51 0.7(8) . . . . ?
C47 C46 C51 C50 0.2(7) . . . . ?
N7 C46 C51 C50 179.7(4) . . . . ?
C47 C46 C51 C55 -178.9(5) . . . . ?
N7 C46 C51 C55 0.6(7) . . . . ?
C49 C50 C51 C46 -0.4(7) . . . . ?
C49 C50 C51 C55 178.7(5) . . . . ?
C48 C47 C52 C54 45.4(6) . . . . ?
C46 C47 C52 C54 -137.0(4) . . . . ?
C48 C47 C52 C53 -79.8(5) . . . . ?
C46 C47 C52 C53 97.8(5) . . . . ?
C46 C51 C55 C57 -125.3(5) . . . . ?
C50 C51 C55 C57 55.7(7) . . . . ?
C46 C51 C55 C56 111.1(6) . . . . ?
C50 C51 C55 C56 -67.9(7) . . . . ?
C63 C58 C59 C60 -1.9(6) . . . . ?
N8 C58 C59 C60 178.9(3) . . . . ?
C63 C58 C59 C64 178.9(4) . . . . ?
N8 C58 C59 C64 -0.2(6) . . . . ?
C58 C59 C60 C61 1.8(6) . . . . ?
C64 C59 C60 C61 -179.0(4) . . . . ?
C59 C60 C61 C62 -0.6(7) . . . . ?
C60 C61 C62 C63 -0.6(7) . . . . ?
C59 C58 C63 C62 0.7(6) . . . . ?
N8 C58 C63 C62 179.9(4) . . . . ?
C59 C58 C63 C67 -176.6(4) . . . . ?
N8 C58 C63 C67 2.5(6) . . . . ?
C61 C62 C63 C58 0.6(6) . . . . ?
C61 C62 C63 C67 178.0(4) . . . . ?
C60 C59 C64 C65 -71.7(5) . . . . ?
C58 C59 C64 C65 107.4(5) . . . . ?
C60 C59 C64 C66 53.7(6) . . . . ?
C58 C59 C64 C66 -127.1(5) . . . . ?
C58 C63 C67 C69 99.7(5) . . . . ?
C62 C63 C67 C69 -77.6(5) . . . . ?
C58 C63 C67 C68 -140.1(6) . . . . ?
C62 C63 C67 C68 42.6(7) . . . . ?
N9 C71 C72 N10 0.5(5) . . . . ?
C78 C73 C74 C75 1.9(7) . . . . ?
N9 C73 C74 C75 -176.7(4) . . . . ?
C78 C73 C74 C79 -176.8(4) . . . . ?
N9 C73 C74 C79 4.6(6) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C79 C74 C75 C76 178.7(5) . . . . ?
C74 C75 C76 C77 -1.7(7) . . . . ?
C74 C75 C76 C80 178.5(5) . . . . ?
C75 C76 C77 C78 1.6(7) . . . . ?
C80 C76 C77 C78 -178.6(5) . . . . ?
C76 C77 C78 C73 0.2(7) . . . . ?
C76 C77 C78 C81 179.6(4) . . . . ?
C74 C73 C78 C77 -2.0(7) . . . . ?
N9 C73 C78 C77 176.7(4) . . . . ?
C74 C73 C78 C81 178.6(4) . . . . ?
N9 C73 C78 C81 -2.8(6) . . . . ?
N10 C82 C83 O3 -54.8(5) . . . . ?
N2 C1 N1 C2 -0.9(4) . . . . ?
Au1 C1 N1 C2 178.5(3) . . . . ?
N2 C1 N1 C4 -175.8(4) . . . . ?
Au1 C1 N1 C4 3.7(6) . . . . ?
C3 C2 N1 C1 0.4(5) . . . . ?
C3 C2 N1 C4 175.3(4) . . . . ?
C5 C4 N1 C1 -92.5(5) . . . . ?
C9 C4 N1 C1 88.4(5) . . . . ?
C5 C4 N1 C2 93.3(5) . . . . ?
C9 C4 N1 C2 -85.8(5) . . . . ?
N1 C1 N2 C3 1.0(4) . . . . ?
Au1 C1 N2 C3 -178.4(3) . . . . ?
N1 C1 N2 C16 172.2(3) . . . . ?
Au1 C1 N2 C16 -7.2(5) . . . . ?
C2 C3 N2 C1 -0.7(5) . . . . ?
C2 C3 N2 C16 -171.5(4) . . . . ?
C21 C16 N2 C1 -82.4(5) . . . . ?
C17 C16 N2 C1 95.9(5) . . . . ?
C21 C16 N2 C3 87.3(5) . . . . ?
C17 C16 N2 C3 -94.3(5) . . . . ?
N4 C28 N3 C29 -0.9(5) . . . . ?
Au1 C28 N3 C29 173.8(3) . . . . ?
N4 C28 N3 C31 179.5(4) . . . . ?
Au1 C28 N3 C31 -5.8(6) . . . . ?
C30 C29 N3 C28 1.3(5) . . . . ?
C30 C29 N3 C31 -179.2(4) . . . . ?
C32 C31 N3 C28 -98.5(5) . . . . ?
C36 C31 N3 C28 83.9(5) . . . . ?
C32 C31 N3 C29 82.0(6) . . . . ?
C36 C31 N3 C29 -95.6(5) . . . . ?
N3 C28 N4 C30 0.2(5) . . . . ?
Au1 C28 N4 C30 -174.3(3) . . . . ?
N3 C28 N4 C40 -174.9(4) . . . . ?
Au1 C28 N4 C40 10.6(6) . . . . ?
C29 C30 N4 C28 0.6(5) . . . . ?
C29 C30 N4 C40 175.8(4) . . . . ?
C41 C40 N4 C28 103.7(5) . . . . ?
C41 C40 N4 C30 -70.8(5) . . . . ?
O2 C42 N5 N6 0.5(9) . . . . ?
O1 C42 N5 N6 -178.8(5) . . . . ?
N8 C43 N7 C44 -0.9(5) . . . . ?
Au2 C43 N7 C44 177.5(3) . . . . ?
N8 C43 N7 C46 -178.3(4) . . . . ?
Au2 C43 N7 C46 0.1(6) . . . . ?
C45 C44 N7 C43 0.4(5) . . . . ?
C45 C44 N7 C46 177.8(4) . . . . ?
C51 C46 N7 C43 -97.8(5) . . . . ?
C47 C46 N7 C43 81.7(5) . . . . ?
C51 C46 N7 C44 85.1(5) . . . . ?
C47 C46 N7 C44 -95.4(5) . . . . ?
N7 C43 N8 C45 1.0(5) . . . . ?
Au2 C43 N8 C45 -177.3(3) . . . . ?
N7 C43 N8 C58 173.8(4) . . . . ?
Au2 C43 N8 C58 -4.6(6) . . . . ?
C44 C45 N8 C43 -0.8(5) . . . . ?
C44 C45 N8 C58 -173.4(4) . . . . ?
C63 C58 N8 C43 94.0(5) . . . . ?
C59 C58 N8 C43 -86.8(5) . . . . ?
C63 C58 N8 C45 -94.3(5) . . . . ?
C59 C58 N8 C45 84.9(5) . . . . ?
N10 C70 N9 C71 1.7(5) . . . . ?
Au2 C70 N9 C71 -177.0(3) . . . . ?
N10 C70 N9 C73 -171.1(4) . . . . ?
Au2 C70 N9 C73 10.2(6) . . . . ?
C72 C71 N9 C70 -1.4(5) . . . . ?
C72 C71 N9 C73 171.5(4) . . . . ?
C78 C73 N9 C70 95.5(5) . . . . ?
C74 C73 N9 C70 -85.8(6) . . . . ?
C78 C73 N9 C71 -76.3(6) . . . . ?
C74 C73 N9 C71 102.4(5) . . . . ?
N9 C70 N10 C72 -1.4(5) . . . . ?
Au2 C70 N10 C72 177.3(3) . . . . ?
N9 C70 N10 C82 168.8(4) . . . . ?
Au2 C70 N10 C82 -12.5(6) . . . . ?
C71 C72 N10 C70 0.6(5) . . . . ?
C71 C72 N10 C82 -169.6(4) . . . . ?
C83 C82 N10 C70 -66.0(5) . . . . ?
C83 C82 N10 C72 102.9(5) . . . . ?
O4 C84 N11 N12 5.5(9) . . . . ?
O3 C84 N11 N12 -170.7(5) . . . . ?
O2 C42 O1 C41 -12.2(6) . . . . ?
N5 C42 O1 C41 167.1(4) . . . . ?
C40 C41 O1 C42 111.1(4) . . . . ?
O4 C84 O3 C83 13.5(7) . . . . ?
N11 C84 O3 C83 -170.3(4) . . . . ?
C82 C83 O3 C84 -179.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6B F9 0.91 2.61 3.248(7) 127.6 .
N12 H12D N6 0.91 2.65 3.167(8) 116.9 1_655
N12 H12D O2 0.91 2.63 3.288(6) 129.6 1_655
N11 H11N F11 0.85(2) 2.39(3) 3.228(7) 168(7) .

_refine_diff_density_max         1.289
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.141

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1940596'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Au1             2.75 eA-3  
RESPONSE: The peak near Au is likely due to series termination effects.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 N2, C21 H21 N3 O5, Au 1+, P F6 1-'
_chemical_formula_sum            'C48 H57 Au F6 N5 O5 P'
_chemical_formula_weight         1125.92

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6871(4)
_cell_length_b                   15.3640(6)
_cell_length_c                   16.2640(5)
_cell_angle_alpha                110.760(3)
_cell_angle_beta                 92.833(3)
_cell_angle_gamma                99.200(3)
_cell_volume                     2448.65(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9319
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.3

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    3.109
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4068
_exptl_absorpt_correction_T_max  0.7966
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD with a Bruker Apex II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72168
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         25.120
_diffrn_reflns_theta_full        25.120
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8735
_reflns_number_gt                8235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'






_refine_special_details          
;
 The methyl groups on an isopropyl group were disordered.  The disorder 
was modeled by assigning the variable x to the site occupancy factors 
for the carbon atoms of one component of the disorder.  The variable, 
1-x, was assigned to the site occupancy factors for the alternate 
carbon atoms.  A common isotropic displacement factor was refined 
for the four carbon atoms while refining x.  Upon convergence of x, 
the site occupancy factors were fixed and the displacement parameters 
for the carbon atoms were refined.  The geometry of the affected 
methyl groups was restrained to be equivalent throughout the 
refinement process.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+10.5766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8735
_refine_ls_number_parameters     626
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2059(4) 0.8006(3) 0.2776(3) 0.0271(10) Uani 1 1 d . U . . .
C2 C 0.0005(5) 0.8101(4) 0.2572(4) 0.0418(13) Uani 1 1 d . U . . .
H2 H -0.089360 0.799362 0.258209 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0670(5) 0.8657(4) 0.2213(4) 0.0443(13) Uani 1 1 d . U . . .
H3 H 0.033777 0.902053 0.191932 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0533(4) 0.7030(3) 0.3337(3) 0.0277(10) Uani 1 1 d . U . . .
C5 C 0.0449(4) 0.7362(4) 0.4250(3) 0.0361(12) Uani 1 1 d D U . . .
C6 C 0.0073(5) 0.6674(4) 0.4609(4) 0.0439(13) Uani 1 1 d . U . . .
H6 H 0.002091 0.686463 0.522793 0.053 Uiso 1 1 calc R U . . .
C7 C -0.0225(5) 0.5723(5) 0.4087(4) 0.0478(14) Uani 1 1 d . U . . .
H7 H -0.051883 0.527148 0.434350 0.057 Uiso 1 1 calc R U . . .
C8 C -0.0099(5) 0.5423(4) 0.3193(4) 0.0396(12) Uani 1 1 d . U . . .
H8 H -0.028535 0.476450 0.284351 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0296(4) 0.6070(3) 0.2798(3) 0.0287(10) Uani 1 1 d . U . . .
C10 C 0.0808(5) 0.8400(4) 0.4827(4) 0.0508(15) Uani 1 1 d D U . . .
H10 H 0.084557 0.873299 0.439709 0.061 Uiso 0.7 1 d R U P A 1
H10A H 0.146704 0.868358 0.456893 0.061 Uiso 0.3 1 d R U P B 2
C11 C -0.0222(9) 0.8756(8) 0.5375(7) 0.081(4) Uani 0.7 1 d D U P C 1
H11A H -0.025774 0.851579 0.585871 0.121 Uiso 0.7 1 calc R U P C 1
H11B H -0.104477 0.853340 0.500352 0.121 Uiso 0.7 1 calc R U P C 1
H11C H -0.003582 0.945052 0.562129 0.121 Uiso 0.7 1 calc R U P C 1
C12 C 0.2098(6) 0.8680(6) 0.5296(6) 0.060(3) Uani 0.7 1 d D U P C 1
H12A H 0.232682 0.937300 0.555928 0.090 Uiso 0.7 1 calc R U P C 1
H12B H 0.270348 0.843570 0.487839 0.090 Uiso 0.7 1 calc R U P C 1
H12C H 0.212797 0.841797 0.576346 0.090 Uiso 0.7 1 calc R U P C 1
C11A C -0.026(2) 0.8926(12) 0.4886(16) 0.084(9) Uani 0.3 1 d D U P C 2
H11D H -0.053015 0.891730 0.429807 0.127 Uiso 0.3 1 calc R U P C 2
H11E H 0.002954 0.958346 0.529371 0.127 Uiso 0.3 1 calc R U P C 2
H11F H -0.097576 0.862400 0.510427 0.127 Uiso 0.3 1 calc R U P C 2
C12A C 0.137(2) 0.8505(11) 0.5758(8) 0.076(7) Uani 0.3 1 d D U P C 2
H12D H 0.193625 0.912560 0.603897 0.114 Uiso 0.3 1 calc R U P C 2
H12E H 0.186365 0.800378 0.570471 0.114 Uiso 0.3 1 calc R U P C 2
H12F H 0.068024 0.845134 0.611951 0.114 Uiso 0.3 1 calc R U P C 2
C13 C 0.0447(5) 0.5725(4) 0.1815(3) 0.0321(11) Uani 1 1 d . U . . .
H13 H 0.079595 0.628999 0.166944 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1381(6) 0.5053(5) 0.1583(4) 0.0567(17) Uani 1 1 d . U . . .
H14A H 0.218229 0.534766 0.197373 0.085 Uiso 1 1 calc R U . . .
H14B H 0.154645 0.491460 0.096643 0.085 Uiso 1 1 calc R U . . .
H14C H 0.101859 0.446245 0.165884 0.085 Uiso 1 1 calc R U . . .
C15 C -0.0836(6) 0.5260(5) 0.1259(4) 0.0588(18) Uani 1 1 d . U . . .
H15A H -0.122270 0.472481 0.141523 0.088 Uiso 1 1 calc R U . . .
H15B H -0.071247 0.503138 0.063047 0.088 Uiso 1 1 calc R U . . .
H15C H -0.139970 0.572408 0.137445 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2980(5) 0.9070(3) 0.2036(3) 0.0342(11) Uani 1 1 d . U . . .
C17 C 0.3240(5) 0.8620(4) 0.1171(3) 0.0345(11) Uani 1 1 d . U . . .
C18 C 0.4236(6) 0.9097(4) 0.0884(4) 0.0436(13) Uani 1 1 d . U . . .
H18 H 0.444124 0.881710 0.029751 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4931(6) 0.9961(4) 0.1426(4) 0.0514(15) Uani 1 1 d . U . . .
H19 H 0.561647 1.026733 0.121635 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4633(6) 1.0391(4) 0.2281(4) 0.0538(16) Uani 1 1 d . U . . .
H20 H 0.511743 1.098950 0.265275 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3630(6) 0.9949(4) 0.2598(4) 0.0419(13) Uani 1 1 d . U . . .
C22 C 0.2484(5) 0.7663(4) 0.0573(3) 0.0368(12) Uani 1 1 d . U . . .
H22 H 0.183046 0.745357 0.091727 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3333(6) 0.6926(4) 0.0305(5) 0.0611(19) Uani 1 1 d . U . . .
H23A H 0.392008 0.707196 -0.009293 0.092 Uiso 1 1 calc R U . . .
H23B H 0.280241 0.629637 0.000056 0.092 Uiso 1 1 calc R U . . .
H23C H 0.382321 0.693590 0.083438 0.092 Uiso 1 1 calc R U . . .
C24 C 0.1777(7) 0.7726(5) -0.0233(4) 0.0621(18) Uani 1 1 d . U . . .
H24A H 0.121810 0.819003 -0.003946 0.093 Uiso 1 1 calc R U . . .
H24B H 0.126309 0.710366 -0.059068 0.093 Uiso 1 1 calc R U . . .
H24C H 0.239490 0.792442 -0.058798 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3297(6) 1.0435(4) 0.3535(4) 0.0472(14) Uani 1 1 d . U . . .
H25 H 0.251559 1.003474 0.361785 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4359(8) 1.0481(5) 0.4190(5) 0.072(2) Uani 1 1 d . U . . .
H26A H 0.514581 1.084757 0.410428 0.109 Uiso 1 1 calc R U . . .
H26B H 0.448217 0.983706 0.410414 0.109 Uiso 1 1 calc R U . . .
H26C H 0.414475 1.078712 0.479114 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3015(6) 1.1395(4) 0.3690(4) 0.0559(16) Uani 1 1 d . U . . .
H27A H 0.290832 1.170507 0.431572 0.084 Uiso 1 1 calc R U . . .
H27B H 0.222890 1.133713 0.332264 0.084 Uiso 1 1 calc R U . . .
H27C H 0.372363 1.177536 0.353468 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5023(4) 0.6993(3) 0.3452(3) 0.0241(9) Uani 1 1 d . U . . .
C29 C 0.6924(5) 0.6550(4) 0.3540(3) 0.0335(11) Uani 1 1 d . U . . .
H29 H 0.774042 0.641045 0.340350 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6326(5) 0.6464(4) 0.4217(3) 0.0345(11) Uani 1 1 d . U . . .
H30 H 0.663963 0.625615 0.465850 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6327(4) 0.6974(3) 0.2244(3) 0.0248(9) Uani 1 1 d . U . . .
C32 C 0.6160(4) 0.6138(3) 0.1498(3) 0.0278(10) Uani 1 1 d . U . . .
C33 C 0.6422(4) 0.6230(4) 0.0700(3) 0.0321(11) Uani 1 1 d . U . . .
H33 H 0.633941 0.567494 0.018287 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6800(5) 0.7107(4) 0.0636(3) 0.0348(11) Uani 1 1 d . U . . .
C35 C 0.6912(4) 0.7919(4) 0.1381(3) 0.0344(11) Uani 1 1 d . U . . .
H35 H 0.715383 0.852059 0.133384 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6677(4) 0.7874(3) 0.2201(3) 0.0299(10) Uani 1 1 d . U . . .
C37 C 0.5714(5) 0.5181(3) 0.1554(3) 0.0358(11) Uani 1 1 d . U . . .
H37A H 0.555065 0.469407 0.095703 0.054 Uiso 1 1 calc R U . . .
H37B H 0.492678 0.518575 0.183921 0.054 Uiso 1 1 calc R U . . .
H37C H 0.637402 0.504225 0.190331 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7061(6) 0.7184(5) -0.0243(4) 0.0503(15) Uani 1 1 d . U . . .
H38A H 0.761922 0.779292 -0.014108 0.075 Uiso 1 1 calc R U . . .
H38B H 0.625387 0.714350 -0.058025 0.075 Uiso 1 1 calc R U . . .
H38C H 0.747859 0.666560 -0.057789 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6816(5) 0.8766(4) 0.3007(4) 0.0420(13) Uani 1 1 d . U . . .
H39A H 0.737624 0.928316 0.290999 0.063 Uiso 1 1 calc R U . . .
H39B H 0.718626 0.866416 0.352092 0.063 Uiso 1 1 calc R U . . .
H39C H 0.597529 0.893277 0.311478 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4161(5) 0.6671(4) 0.4721(3) 0.0412(13) Uani 1 1 d . U . . .
H40A H 0.345133 0.694660 0.456423 0.049 Uiso 1 1 calc R U . . .
H40B H 0.450232 0.704979 0.534567 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3650(6) 0.5658(5) 0.4632(4) 0.0497(15) Uani 1 1 d . U . . .
H41A H 0.432217 0.540475 0.486594 0.060 Uiso 1 1 calc R U . . .
H41B H 0.291680 0.564066 0.497770 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2686(6) 0.4211(4) 0.3570(3) 0.0430(13) Uani 1 1 d . U . . .
C43 C 0.1694(7) 0.2839(4) 0.2363(4) 0.0533(16) Uani 1 1 d . U . . .
C44 C 0.2266(7) 0.2114(5) 0.1904(4) 0.0573(16) Uani 1 1 d . U . . .
H44 H 0.315979 0.221401 0.187288 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1504(7) 0.1216(5) 0.1479(4) 0.0586(17) Uani 1 1 d . U . . .
H45 H 0.186957 0.069441 0.114528 0.070 Uiso 1 1 calc R U . . .
C46 C 0.0227(7) 0.1101(4) 0.1551(4) 0.0543(16) Uani 1 1 d . U . . .
C47 C -0.0336(7) 0.1834(5) 0.2044(5) 0.0608(17) Uani 1 1 d . U . . .
H47 H -0.122389 0.173609 0.209603 0.073 Uiso 1 1 calc R U . . .
C48 C 0.0439(7) 0.2722(5) 0.2463(5) 0.0602(17) Uani 1 1 d . U . . .
H48 H 0.008756 0.324249 0.281639 0.072 Uiso 1 1 calc R U . . .
N1 N 0.0865(3) 0.7709(3) 0.2926(3) 0.0296(9) Uani 1 1 d . U . . .
N2 N 0.1936(4) 0.8602(3) 0.2351(3) 0.0307(9) Uani 1 1 d . U . . .
N3 N 0.6116(3) 0.6883(3) 0.3076(2) 0.0249(8) Uani 1 1 d . U . . .
N4 N 0.5170(4) 0.6733(3) 0.4153(2) 0.0303(9) Uani 1 1 d . U . . .
N5 N -0.0607(7) 0.0166(4) 0.1081(4) 0.0690(16) Uani 1 1 d . U . . .
O1 O 0.3260(4) 0.5094(3) 0.3724(2) 0.0441(9) Uani 1 1 d . U . . .
O2 O 0.2407(4) 0.3861(3) 0.4097(3) 0.0591(12) Uani 1 1 d . U . . .
O3 O 0.2449(5) 0.3767(3) 0.2690(3) 0.0609(12) Uani 1 1 d . U . . .
O4 O -0.0079(6) -0.0496(4) 0.0694(4) 0.0810(16) Uani 1 1 d . U . . .
O5 O -0.1756(7) 0.0097(4) 0.1077(6) 0.116(2) Uani 1 1 d . U . . .
F1 F 0.3358(5) 0.7826(3) 0.7846(3) 0.0786(13) Uani 1 1 d . U . . .
F2 F 0.3570(5) 0.5729(3) 0.6685(3) 0.0804(13) Uani 1 1 d . U . . .
F3 F 0.4567(5) 0.7148(3) 0.6787(3) 0.0945(16) Uani 1 1 d . U . . .
F4 F 0.4521(4) 0.6803(4) 0.8009(3) 0.0869(14) Uani 1 1 d . U . . .
F5 F 0.2408(4) 0.6384(3) 0.7753(3) 0.0738(12) Uani 1 1 d . U . . .
F6 F 0.2424(5) 0.6739(4) 0.6527(3) 0.0963(16) Uani 1 1 d . U . . .
P1 P 0.34612(17) 0.67755(10) 0.72650(9) 0.0465(4) Uani 1 1 d . U . . .
Au1 Au 0.35786(2) 0.75164(2) 0.30988(2) 0.02169(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.346(6) . ?
C1 N1 1.348(6) . ?
C1 Au1 2.016(5) . ?
C2 C3 1.332(8) . ?
C2 N1 1.381(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.396(7) . ?
C4 C5 1.402(7) . ?
C4 N1 1.436(6) . ?
C5 C6 1.395(8) . ?
C5 C10 1.510(8) . ?
C6 C7 1.379(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(7) . ?
C10 C12 1.464(7) . ?
C10 C11A 1.486(9) . ?
C10 C11 1.500(7) . ?
C10 C12A 1.546(9) . ?
C10 H10 1.0000 . ?
C10 H10A 0.9600 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.514(7) . ?
C13 C15 1.521(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.380(7) . ?
C16 C17 1.394(7) . ?
C16 N2 1.445(6) . ?
C17 C18 1.389(7) . ?
C17 C22 1.513(7) . ?
C18 C19 1.372(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.528(8) . ?
C22 C23 1.520(8) . ?
C22 C24 1.521(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.488(8) . ?
C25 C26 1.494(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.345(6) . ?
C28 N3 1.352(6) . ?
C28 Au1 1.999(4) . ?
C29 C30 1.335(7) . ?
C29 N3 1.389(6) . ?
C29 H29 0.9500 . ?
C30 N4 1.375(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(6) . ?
C31 C36 1.400(7) . ?
C31 N3 1.434(6) . ?
C32 C33 1.392(7) . ?
C32 C37 1.507(7) . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(7) . ?
C34 C38 1.512(7) . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 C39 1.504(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.468(6) . ?
C40 C41 1.516(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.422(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.188(6) . ?
C42 O1 1.326(7) . ?
C42 O3 1.339(7) . ?
C43 C48 1.350(10) . ?
C43 C44 1.358(10) . ?
C43 O3 1.421(7) . ?
C44 C45 1.397(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(10) . ?
C46 N5 1.479(8) . ?
C47 C48 1.391(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N5 O5 1.215(9) . ?
N5 O4 1.229(8) . ?
F1 P1 1.580(4) . ?
F2 P1 1.576(4) . ?
F3 P1 1.587(4) . ?
F4 P1 1.600(5) . ?
F5 P1 1.571(4) . ?
F6 P1 1.572(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.1(4) . . ?
N2 C1 Au1 131.9(3) . . ?
N1 C1 Au1 122.8(3) . . ?
C3 C2 N1 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.7(5) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 123.5(5) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 118.6(4) . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 C10 121.4(5) . . ?
C4 C5 C10 122.3(5) . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.3(5) . . ?
C8 C9 C13 120.1(5) . . ?
C4 C9 C13 122.6(4) . . ?
C12 C10 C11 115.6(7) . . ?
C12 C10 C5 114.0(5) . . ?
C11A C10 C5 114.0(8) . . ?
C11 C10 C5 112.9(6) . . ?
C11A C10 C12A 110.9(10) . . ?
C5 C10 C12A 109.4(7) . . ?
C12 C10 H10 104.2 . . ?
C11 C10 H10 104.2 . . ?
C5 C10 H10 104.2 . . ?
C11A C10 H10A 107.3 . . ?
C5 C10 H10A 107.4 . . ?
C12A C10 H10A 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C13 C15 110.6(5) . . ?
C14 C13 C9 111.6(4) . . ?
C15 C13 C9 110.9(4) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.1(5) . . ?
C21 C16 N2 118.0(4) . . ?
C17 C16 N2 117.9(4) . . ?
C18 C17 C16 116.4(5) . . ?
C18 C17 C22 121.4(5) . . ?
C16 C17 C22 122.2(5) . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 117.1(5) . . ?
C16 C21 C25 122.8(5) . . ?
C20 C21 C25 120.1(5) . . ?
C17 C22 C23 111.2(4) . . ?
C17 C22 C24 111.4(5) . . ?
C23 C22 C24 111.4(5) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 . . ?
C27 C25 C26 110.9(5) . . ?
C27 C25 C21 112.7(5) . . ?
C26 C25 C21 109.3(5) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C21 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 104.2(4) . . ?
N4 C28 Au1 127.9(3) . . ?
N3 C28 Au1 127.7(3) . . ?
C30 C29 N3 106.5(4) . . ?
C30 C29 H29 126.8 . . ?
N3 C29 H29 126.8 . . ?
C29 C30 N4 106.9(4) . . ?
C29 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C32 C31 C36 122.7(4) . . ?
C32 C31 N3 117.2(4) . . ?
C36 C31 N3 120.1(4) . . ?
C33 C32 C31 116.8(4) . . ?
C33 C32 C37 121.6(4) . . ?
C31 C32 C37 121.6(4) . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 C38 119.8(5) . . ?
C33 C34 C38 120.7(5) . . ?
C34 C35 C36 121.3(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 117.6(4) . . ?
C35 C36 C39 120.5(5) . . ?
C31 C36 C39 121.9(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 112.4(4) . . ?
N4 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N4 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
O1 C41 C40 109.3(4) . . ?
O1 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
O1 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O2 C42 O1 127.8(5) . . ?
O2 C42 O3 125.1(5) . . ?
O1 C42 O3 107.1(4) . . ?
C48 C43 C44 123.0(6) . . ?
C48 C43 O3 119.4(6) . . ?
C44 C43 O3 117.4(6) . . ?
C43 C44 C45 118.2(7) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 118.9(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 122.3(6) . . ?
C45 C46 N5 119.9(7) . . ?
C47 C46 N5 117.7(7) . . ?
C46 C47 C48 117.9(7) . . ?
C46 C47 H47 121.1 . . ?
C48 C47 H47 121.1 . . ?
C43 C48 C47 119.5(7) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C1 N1 C2 110.2(4) . . ?
C1 N1 C4 124.5(4) . . ?
C2 N1 C4 125.1(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C16 124.3(4) . . ?
C3 N2 C16 124.9(4) . . ?
C28 N3 C29 110.9(4) . . ?
C28 N3 C31 123.9(4) . . ?
C29 N3 C31 124.7(4) . . ?
C28 N4 C30 111.5(4) . . ?
C28 N4 C40 123.1(4) . . ?
C30 N4 C40 125.1(4) . . ?
O5 N5 O4 124.0(7) . . ?
O5 N5 C46 119.1(7) . . ?
O4 N5 C46 116.9(7) . . ?
C42 O1 C41 114.8(4) . . ?
C42 O3 C43 117.4(4) . . ?
F5 P1 F6 91.2(3) . . ?
F5 P1 F2 89.9(2) . . ?
F6 P1 F2 88.6(3) . . ?
F5 P1 F1 90.3(2) . . ?
F6 P1 F1 91.5(3) . . ?
F2 P1 F1 179.8(3) . . ?
F5 P1 F3 177.4(3) . . ?
F6 P1 F3 91.0(3) . . ?
F2 P1 F3 88.8(3) . . ?
F1 P1 F3 91.0(2) . . ?
F5 P1 F4 88.9(2) . . ?
F6 P1 F4 179.4(3) . . ?
F2 P1 F4 90.9(3) . . ?
F1 P1 F4 89.0(3) . . ?
F3 P1 F4 88.9(3) . . ?
C28 Au1 C1 176.83(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.0(6) . . . . ?
C9 C4 C5 C6 -1.7(7) . . . . ?
N1 C4 C5 C6 177.5(4) . . . . ?
C9 C4 C5 C10 175.3(4) . . . . ?
N1 C4 C5 C10 -5.5(6) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C10 C5 C6 C7 -178.4(5) . . . . ?
C5 C6 C7 C8 3.1(9) . . . . ?
C6 C7 C8 C9 -1.7(8) . . . . ?
C7 C8 C9 C4 -1.2(7) . . . . ?
C7 C8 C9 C13 179.1(5) . . . . ?
C5 C4 C9 C8 3.0(7) . . . . ?
N1 C4 C9 C8 -176.2(4) . . . . ?
C5 C4 C9 C13 -177.3(4) . . . . ?
N1 C4 C9 C13 3.5(6) . . . . ?
C6 C5 C10 C12 79.1(8) . . . . ?
C4 C5 C10 C12 -97.8(7) . . . . ?
C6 C5 C10 C11A -94.9(15) . . . . ?
C4 C5 C10 C11A 88.2(15) . . . . ?
C6 C5 C10 C11 -55.5(9) . . . . ?
C4 C5 C10 C11 127.6(7) . . . . ?
C6 C5 C10 C12A 29.9(13) . . . . ?
C4 C5 C10 C12A -147.0(12) . . . . ?
C8 C9 C13 C14 -57.7(6) . . . . ?
C4 C9 C13 C14 122.7(5) . . . . ?
C8 C9 C13 C15 66.1(6) . . . . ?
C4 C9 C13 C15 -113.5(5) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
N2 C16 C17 C18 178.9(5) . . . . ?
C21 C16 C17 C22 -178.8(5) . . . . ?
N2 C16 C17 C22 -1.1(8) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C22 C17 C18 C19 -179.5(6) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C17 C16 C21 C20 -2.2(9) . . . . ?
N2 C16 C21 C20 -179.9(5) . . . . ?
C17 C16 C21 C25 178.3(5) . . . . ?
N2 C16 C21 C25 0.6(8) . . . . ?
C19 C20 C21 C16 1.5(10) . . . . ?
C19 C20 C21 C25 -179.0(6) . . . . ?
C18 C17 C22 C23 61.8(7) . . . . ?
C16 C17 C22 C23 -118.1(6) . . . . ?
C18 C17 C22 C24 -63.0(7) . . . . ?
C16 C17 C22 C24 117.0(6) . . . . ?
C16 C21 C25 C27 -124.1(6) . . . . ?
C20 C21 C25 C27 56.4(8) . . . . ?
C16 C21 C25 C26 112.1(7) . . . . ?
C20 C21 C25 C26 -67.4(8) . . . . ?
N3 C29 C30 N4 0.6(5) . . . . ?
C36 C31 C32 C33 3.2(6) . . . . ?
N3 C31 C32 C33 -177.2(4) . . . . ?
C36 C31 C32 C37 -176.6(4) . . . . ?
N3 C31 C32 C37 2.9(6) . . . . ?
C31 C32 C33 C34 -1.6(7) . . . . ?
C37 C32 C33 C34 178.3(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C32 C33 C34 C38 -179.2(5) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C38 C34 C35 C36 179.9(5) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
C34 C35 C36 C39 179.4(4) . . . . ?
C32 C31 C36 C35 -2.6(6) . . . . ?
N3 C31 C36 C35 177.8(4) . . . . ?
C32 C31 C36 C39 178.2(4) . . . . ?
N3 C31 C36 C39 -1.4(6) . . . . ?
N4 C40 C41 O1 -53.9(6) . . . . ?
C48 C43 C44 C45 3.3(9) . . . . ?
O3 C43 C44 C45 -171.7(5) . . . . ?
C43 C44 C45 C46 -0.8(9) . . . . ?
C44 C45 C46 C47 -1.5(9) . . . . ?
C44 C45 C46 N5 177.8(5) . . . . ?
C45 C46 C47 C48 1.4(10) . . . . ?
N5 C46 C47 C48 -177.9(6) . . . . ?
C44 C43 C48 C47 -3.4(10) . . . . ?
O3 C43 C48 C47 171.5(5) . . . . ?
C46 C47 C48 C43 1.0(10) . . . . ?
N2 C1 N1 C2 1.7(5) . . . . ?
Au1 C1 N1 C2 -174.9(4) . . . . ?
N2 C1 N1 C4 177.4(4) . . . . ?
Au1 C1 N1 C4 0.9(6) . . . . ?
C3 C2 N1 C1 -1.0(6) . . . . ?
C3 C2 N1 C4 -176.8(5) . . . . ?
C9 C4 N1 C1 -85.8(6) . . . . ?
C5 C4 N1 C1 95.0(5) . . . . ?
C9 C4 N1 C2 89.4(6) . . . . ?
C5 C4 N1 C2 -89.9(6) . . . . ?
N1 C1 N2 C3 -1.7(5) . . . . ?
Au1 C1 N2 C3 174.4(4) . . . . ?
N1 C1 N2 C16 -178.1(4) . . . . ?
Au1 C1 N2 C16 -2.0(7) . . . . ?
C2 C3 N2 C1 1.1(6) . . . . ?
C2 C3 N2 C16 177.5(5) . . . . ?
C21 C16 N2 C1 -90.5(6) . . . . ?
C17 C16 N2 C1 91.7(6) . . . . ?
C21 C16 N2 C3 93.6(7) . . . . ?
C17 C16 N2 C3 -84.3(6) . . . . ?
N4 C28 N3 C29 0.5(5) . . . . ?
Au1 C28 N3 C29 176.4(3) . . . . ?
N4 C28 N3 C31 172.5(4) . . . . ?
Au1 C28 N3 C31 -11.6(6) . . . . ?
C30 C29 N3 C28 -0.7(5) . . . . ?
C30 C29 N3 C31 -172.6(4) . . . . ?
C32 C31 N3 C28 -98.9(5) . . . . ?
C36 C31 N3 C28 80.7(5) . . . . ?
C32 C31 N3 C29 72.0(6) . . . . ?
C36 C31 N3 C29 -108.4(5) . . . . ?
N3 C28 N4 C30 -0.1(5) . . . . ?
Au1 C28 N4 C30 -176.0(3) . . . . ?
N3 C28 N4 C40 -175.1(4) . . . . ?
Au1 C28 N4 C40 9.1(6) . . . . ?
C29 C30 N4 C28 -0.3(5) . . . . ?
C29 C30 N4 C40 174.5(4) . . . . ?
C41 C40 N4 C28 111.9(5) . . . . ?
C41 C40 N4 C30 -62.4(6) . . . . ?
C45 C46 N5 O5 -172.6(7) . . . . ?
C47 C46 N5 O5 6.7(10) . . . . ?
C45 C46 N5 O4 5.6(9) . . . . ?
C47 C46 N5 O4 -175.1(6) . . . . ?
O2 C42 O1 C41 4.3(9) . . . . ?
O3 C42 O1 C41 -176.6(5) . . . . ?
C40 C41 O1 C42 -174.0(5) . . . . ?
O2 C42 O3 C43 6.7(10) . . . . ?
O1 C42 O3 C43 -172.5(5) . . . . ?
C48 C43 O3 C42 70.1(8) . . . . ?
C44 C43 O3 C42 -114.7(6) . . . . ?

_refine_diff_density_max         2.863
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1940598'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 N2, C19 H25 N3 O3, Au 1+, P F6 1-'
_chemical_formula_sum            'C46 H61 Au F6 N5 O3 P'
_chemical_formula_weight         1073.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0059(5)
_cell_length_b                   18.0147(9)
_cell_length_c                   25.0303(7)
_cell_angle_alpha                100.792(3)
_cell_angle_beta                 96.933(3)
_cell_angle_gamma                99.946(4)
_cell_volume                     4741.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    64838
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      68.4

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    6.726
_shelx_estimated_absorpt_T_min   0.377
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed microfocus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147445
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17383
_reflns_number_gt                15543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.39.46, Agilent Technologies'

_computing_structure_solution    
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'






_refine_special_details          
;
There are two Au complexes in the asymmetric unit.  In one, the morpholine carboxylate group 
is disordered.  Also, one of the hexafluorophosphate anions is disordered as well.  The 
disorder was modeled in a similar manner for both species.  For example for the 
hexafluorophosphate ion, the variable x was assigned to the site occupancy factors for one 
component of the disordered ion.  For the second component, the variable (1-x) was assigned 
to the site occupancy factors.  A common isotropic displacement parameter was refined for 
the fluorine atoms of both components while refining the variable x.  At the same time, the 
displacement parameters for the phosphorus atoms were constrained to be equal but not 
necessarily the same as that for the fluorine atoms.  The geometry of the two ions was 
restrained to be equivalent throughout the refinement procedure.  Upon convergence of the 
variable x, the site occupancy factors were fixed at the appropriate value and the atoms 
were refined while being restrained to be approximately equal.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+5.3510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17383
_refine_ls_number_parameters     1291
_refine_ls_number_restraints     1337
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4384(4) 0.2118(2) 0.80614(17) 0.0177(8) Uani 1 1 d . U . . .
C2 C 0.3368(4) 0.2418(3) 0.87728(18) 0.0266(9) Uani 1 1 d . U . . .
H2 H 0.321709 0.257994 0.913809 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2510(4) 0.2192(3) 0.83132(18) 0.0251(9) Uani 1 1 d . U . . .
H3 H 0.163532 0.216435 0.829142 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5689(4) 0.2503(2) 0.89723(15) 0.0212(8) Uani 1 1 d . U . . .
C5 C 0.6019(4) 0.1885(3) 0.91784(17) 0.0239(9) Uani 1 1 d . U . . .
C6 C 0.7168(4) 0.2013(3) 0.95103(18) 0.0269(9) Uani 1 1 d . U . . .
H6 H 0.742305 0.160036 0.965100 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7950(4) 0.2730(3) 0.96409(17) 0.0273(9) Uani 1 1 d . U . . .
H7 H 0.873737 0.280529 0.986764 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7587(4) 0.3342(3) 0.94406(17) 0.0269(9) Uani 1 1 d . U . . .
H8 H 0.812621 0.383500 0.953948 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6453(4) 0.3247(3) 0.90992(16) 0.0252(9) Uani 1 1 d . U . . .
C10 C 0.5156(5) 0.1089(3) 0.90316(19) 0.0301(9) Uani 1 1 d . U . . .
H10 H 0.434784 0.114723 0.883065 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4866(8) 0.0793(4) 0.9544(3) 0.071(2) Uani 1 1 d . U . . .
H11A H 0.452410 0.117478 0.978206 0.106 Uiso 1 1 calc R U . . .
H11B H 0.425223 0.030635 0.943398 0.106 Uiso 1 1 calc R U . . .
H11C H 0.563362 0.070778 0.974367 0.106 Uiso 1 1 calc R U . . .
C12 C 0.5693(6) 0.0527(3) 0.8638(3) 0.0476(13) Uani 1 1 d . U . . .
H12A H 0.577807 0.071779 0.829976 0.071 Uiso 1 1 calc R U . . .
H12B H 0.513127 0.002032 0.854786 0.071 Uiso 1 1 calc R U . . .
H12C H 0.651488 0.048113 0.881274 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6055(5) 0.3909(3) 0.88796(19) 0.0311(10) Uani 1 1 d . U . . .
H13 H 0.529524 0.369853 0.859370 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5733(6) 0.4489(3) 0.9334(2) 0.0405(12) Uani 1 1 d . U . . .
H14A H 0.506453 0.423251 0.950129 0.061 Uiso 1 1 calc R U . . .
H14B H 0.545194 0.490313 0.917920 0.061 Uiso 1 1 calc R U . . .
H14C H 0.647344 0.470717 0.961449 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7074(8) 0.4323(5) 0.8616(3) 0.074(2) Uani 1 1 d . U . . .
H15A H 0.784750 0.449634 0.888257 0.110 Uiso 1 1 calc R U . . .
H15B H 0.681006 0.477056 0.850256 0.110 Uiso 1 1 calc R U . . .
H15C H 0.722052 0.396958 0.829248 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2625(4) 0.1748(2) 0.73017(16) 0.0192(8) Uani 1 1 d . U . . .
C17 C 0.2390(4) 0.0959(2) 0.70685(18) 0.0236(8) Uani 1 1 d . U . . .
C18 C 0.1943(4) 0.0728(3) 0.65049(19) 0.0293(9) Uani 1 1 d . U . . .
H18 H 0.176978 0.019593 0.633388 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1752(5) 0.1267(3) 0.61936(18) 0.0345(10) Uani 1 1 d . U . . .
H19 H 0.146127 0.110229 0.580912 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1981(5) 0.2046(3) 0.64364(19) 0.0320(10) Uani 1 1 d . U . . .
H20 H 0.184412 0.240882 0.621571 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2408(4) 0.2306(3) 0.70001(17) 0.0231(8) Uani 1 1 d . U . . .
C22 C 0.2598(5) 0.0368(3) 0.7418(2) 0.0312(10) Uani 1 1 d . U . . .
H22 H 0.317461 0.065069 0.776342 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1368(7) 0.0039(4) 0.7584(4) 0.068(2) Uani 1 1 d . U . . .
H23A H 0.079593 -0.026834 0.725633 0.102 Uiso 1 1 calc R U . . .
H23B H 0.099688 0.046185 0.775620 0.102 Uiso 1 1 calc R U . . .
H23C H 0.151827 -0.028906 0.784622 0.102 Uiso 1 1 calc R U . . .
C24 C 0.3215(6) -0.0263(3) 0.7139(3) 0.0511(15) Uani 1 1 d . U . . .
H24A H 0.267645 -0.054945 0.679577 0.077 Uiso 1 1 calc R U . . .
H24B H 0.334085 -0.061644 0.738498 0.077 Uiso 1 1 calc R U . . .
H24C H 0.402416 -0.002929 0.705639 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2666(5) 0.3156(3) 0.7263(2) 0.0357(11) Uani 1 1 d . U . . .
H25 H 0.273805 0.319419 0.767016 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3917(7) 0.3558(4) 0.7159(3) 0.0650(19) Uani 1 1 d . U . . .
H26A H 0.455039 0.325416 0.723398 0.098 Uiso 1 1 calc R U . . .
H26B H 0.415933 0.407157 0.740188 0.098 Uiso 1 1 calc R U . . .
H26C H 0.384914 0.360920 0.677418 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1581(8) 0.3530(4) 0.7099(3) 0.0645(18) Uani 1 1 d . U . . .
H27A H 0.149693 0.352552 0.670425 0.097 Uiso 1 1 calc R U . . .
H27B H 0.173768 0.406387 0.730813 0.097 Uiso 1 1 calc R U . . .
H27C H 0.080795 0.324206 0.717932 0.097 Uiso 1 1 calc R U . . .
C28 C 0.7080(4) 0.1744(2) 0.71352(17) 0.0214(8) Uani 1 1 d . U . . .
C29 C 0.8827(4) 0.1480(3) 0.68380(19) 0.0264(9) Uani 1 1 d . U . . .
H29 H 0.961509 0.133449 0.683103 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8171(4) 0.1714(3) 0.64359(19) 0.0269(9) Uani 1 1 d . U . . .
H30 H 0.840023 0.175672 0.608724 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8471(4) 0.1232(3) 0.77600(17) 0.0235(8) Uani 1 1 d . U . . .
C32 C 0.9031(4) 0.1764(3) 0.82442(18) 0.0245(9) Uani 1 1 d . U . . .
C33 C 0.9393(4) 0.1489(3) 0.87086(19) 0.0303(10) Uani 1 1 d . U . . .
H33 H 0.975709 0.184571 0.904304 0.036 Uiso 1 1 calc R U . . .
C34 C 0.9233(5) 0.0700(3) 0.8693(2) 0.0337(10) Uani 1 1 d . U . . .
C35 C 0.8663(4) 0.0189(3) 0.82050(19) 0.0312(9) Uani 1 1 d . U . . .
H35 H 0.854278 -0.034862 0.819363 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8264(4) 0.0435(3) 0.77341(18) 0.0257(9) Uani 1 1 d . U . . .
C37 C 0.9202(5) 0.2621(3) 0.8273(2) 0.0331(10) Uani 1 1 d . U . . .
H37A H 0.954970 0.274372 0.795015 0.050 Uiso 1 1 calc R U . . .
H37B H 0.977525 0.289839 0.860862 0.050 Uiso 1 1 calc R U . . .
H37C H 0.839219 0.277573 0.827829 0.050 Uiso 1 1 calc R U . . .
C38 C 0.9668(6) 0.0424(4) 0.9206(2) 0.0531(15) Uani 1 1 d . U . . .
H38A H 0.902031 0.041851 0.944213 0.080 Uiso 1 1 calc R U . . .
H38B H 1.043858 0.077180 0.940659 0.080 Uiso 1 1 calc R U . . .
H38C H 0.982721 -0.009867 0.909991 0.080 Uiso 1 1 calc R U . . .
C39 C 0.7649(5) -0.0131(3) 0.72097(19) 0.0350(10) Uani 1 1 d . U . . .
H39A H 0.756572 -0.065748 0.727228 0.052 Uiso 1 1 calc R U . . .
H39B H 0.816125 -0.007358 0.692021 0.052 Uiso 1 1 calc R U . . .
H39C H 0.681944 -0.003163 0.709531 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6062(4) 0.2081(3) 0.62938(17) 0.0274(9) Uani 1 1 d . U . . .
H40A H 0.637759 0.232723 0.600232 0.033 Uiso 1 1 calc R U . . .
H40B H 0.568893 0.245465 0.653122 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5071(4) 0.1366(3) 0.60319(19) 0.0318(10) Uani 1 1 d . U . . .
H41A H 0.474872 0.111458 0.632003 0.038 Uiso 1 1 calc R U . . .
H41B H 0.436390 0.150811 0.581627 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5753(5) 0.0172(3) 0.5829(2) 0.0359(11) Uani 1 1 d . U . . .
C43 C 0.6673(7) -0.0953(4) 0.5593(3) 0.0556(16) Uani 1 1 d . U . . .
H43A H 0.621938 -0.133480 0.526058 0.067 Uiso 1 1 calc R U . . .
H43B H 0.632179 -0.108558 0.591700 0.067 Uiso 1 1 calc R U . . .
C44 C 0.8056(8) -0.0978(5) 0.5659(3) 0.065(2) Uani 1 1 d . U . . .
H44A H 0.847384 -0.065440 0.601998 0.077 Uiso 1 1 calc R U . . .
H44B H 0.815199 -0.151492 0.565775 0.077 Uiso 1 1 calc R U . . .
C45 C 0.8507(6) 0.0044(4) 0.5230(2) 0.0480(14) Uani 1 1 d . U . . .
H45A H 0.893874 0.022234 0.493841 0.058 Uiso 1 1 calc R U . . .
H45B H 0.890657 0.038759 0.558694 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7162(6) 0.0102(3) 0.5123(2) 0.0434(12) Uani 1 1 d . U . . .
H46A H 0.709634 0.064599 0.513546 0.052 Uiso 1 1 calc R U . . .
H46B H 0.676929 -0.020591 0.475336 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9446(4) 0.3863(2) 0.22257(16) 0.0178(8) Uani 1 1 d . U . . .
C48 C 1.0495(4) 0.3689(3) 0.1507(2) 0.0302(10) Uani 1 1 d . U . . .
H48 H 1.066793 0.359816 0.114058 0.036 Uiso 1 1 calc R U . . .
C49 C 1.1325(4) 0.3813(3) 0.1972(2) 0.0301(10) Uani 1 1 d . U . . .
H49 H 1.219580 0.382340 0.199462 0.036 Uiso 1 1 calc R U . . .
C50 C 0.8175(4) 0.3542(3) 0.13029(16) 0.0220(8) Uani 1 1 d . U . . .
C51 C 0.7742(4) 0.4149(3) 0.11063(16) 0.0251(9) Uani 1 1 d . U . . .
C52 C 0.6604(5) 0.3952(3) 0.07531(18) 0.0299(10) Uani 1 1 d . U . . .
H52 H 0.628060 0.434316 0.060914 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5931(4) 0.3199(3) 0.06065(18) 0.0297(9) Uani 1 1 d . U . . .
H53 H 0.514657 0.308282 0.037229 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6399(4) 0.2613(3) 0.08004(18) 0.0280(9) Uani 1 1 d . U . . .
H54 H 0.594102 0.209701 0.069039 0.034 Uiso 1 1 calc R U . . .
C55 C 0.7532(4) 0.2777(2) 0.11543(16) 0.0227(8) Uani 1 1 d . U . . .
C56 C 0.8492(5) 0.4968(3) 0.12504(19) 0.0314(10) Uani 1 1 d . U . . .
H56 H 0.911488 0.502643 0.158871 0.038 Uiso 1 1 calc R U . . .
C57 C 0.9197(6) 0.5127(3) 0.0779(2) 0.0411(12) Uani 1 1 d . U . . .
H57A H 0.971553 0.474085 0.069941 0.062 Uiso 1 1 calc R U . . .
H57B H 0.973115 0.564245 0.088631 0.062 Uiso 1 1 calc R U . . .
H57C H 0.859685 0.509841 0.044948 0.062 Uiso 1 1 calc R U . . .
C58 C 0.7661(6) 0.5564(3) 0.1364(2) 0.0457(13) Uani 1 1 d . U . . .
H58A H 0.717419 0.559358 0.101678 0.069 Uiso 1 1 calc R U . . .
H58B H 0.818699 0.607049 0.153402 0.069 Uiso 1 1 calc R U . . .
H58C H 0.709272 0.540940 0.161406 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8040(4) 0.2137(3) 0.13667(18) 0.0264(9) Uani 1 1 d . U . . .
H59 H 0.885963 0.237465 0.160823 0.032 Uiso 1 1 calc R U . . .
C60 C 0.7177(6) 0.1763(3) 0.1717(3) 0.0473(14) Uani 1 1 d . U . . .
H60A H 0.707940 0.215461 0.202883 0.071 Uiso 1 1 calc R U . . .
H60B H 0.753822 0.136059 0.185393 0.071 Uiso 1 1 calc R U . . .
H60C H 0.635871 0.153254 0.149222 0.071 Uiso 1 1 calc R U . . .
C61 C 0.8283(6) 0.1529(3) 0.0895(2) 0.0422(12) Uani 1 1 d . U . . .
H61A H 0.863747 0.113544 0.104714 0.063 Uiso 1 1 calc R U . . .
H61B H 0.887202 0.177740 0.068684 0.063 Uiso 1 1 calc R U . . .
H61C H 0.749491 0.128609 0.064981 0.063 Uiso 1 1 calc R U . . .
C62 C 1.1209(4) 0.4037(3) 0.29825(17) 0.0247(8) Uani 1 1 d . U . . .
C63 C 1.1776(5) 0.4775(3) 0.3263(3) 0.0447(14) Uani 1 1 d . U . . .
C64 C 1.2354(6) 0.4862(4) 0.3805(3) 0.0584(18) Uani 1 1 d . U . . .
H64 H 1.277230 0.535931 0.400816 0.070 Uiso 1 1 calc R U . . .
C65 C 1.2326(6) 0.4232(4) 0.4051(2) 0.0532(16) Uani 1 1 d . U . . .
H65 H 1.272425 0.429910 0.442060 0.064 Uiso 1 1 calc R U . . .
C66 C 1.1726(5) 0.3511(4) 0.3763(2) 0.0384(12) Uani 1 1 d . U . . .
H66 H 1.170172 0.308459 0.393663 0.046 Uiso 1 1 calc R U . . .
C67 C 1.1151(4) 0.3396(3) 0.32196(19) 0.0262(9) Uani 1 1 d . U . . .
C68 C 1.1794(7) 0.5481(3) 0.3016(3) 0.067(2) Uani 1 1 d . U . . .
H68 H 1.121125 0.532642 0.265725 0.081 Uiso 1 1 calc R U . . .
C69 C 1.3072(8) 0.5795(4) 0.2902(3) 0.067(2) Uani 1 1 d . U . . .
H69A H 1.364985 0.598063 0.325039 0.101 Uiso 1 1 calc R U . . .
H69B H 1.302922 0.622336 0.271414 0.101 Uiso 1 1 calc R U . . .
H69C H 1.336872 0.538723 0.266730 0.101 Uiso 1 1 calc R U . . .
C70 C 1.1321(8) 0.6114(4) 0.3395(6) 0.106(4) Uani 1 1 d . U . . .
H70A H 1.194002 0.632831 0.372809 0.159 Uiso 1 1 calc R U . . .
H70B H 1.052831 0.588917 0.349737 0.159 Uiso 1 1 calc R U . . .
H70C H 1.119324 0.652449 0.319993 0.159 Uiso 1 1 calc R U . . .
C71 C 1.0490(5) 0.2590(3) 0.2905(2) 0.0356(11) Uani 1 1 d . U . . .
H71 H 1.009603 0.263357 0.253412 0.043 Uiso 1 1 calc R U . . .
C72 C 0.9440(7) 0.2275(5) 0.3209(4) 0.078(2) Uani 1 1 d . U . . .
H72A H 0.890655 0.180966 0.297151 0.117 Uiso 1 1 calc R U . . .
H72B H 0.893814 0.266668 0.330040 0.117 Uiso 1 1 calc R U . . .
H72C H 0.980952 0.214828 0.354873 0.117 Uiso 1 1 calc R U . . .
C73 C 1.1377(7) 0.2046(4) 0.2823(4) 0.073(2) Uani 1 1 d . U . . .
H73A H 1.198256 0.223083 0.259675 0.110 Uiso 1 1 calc R U . . .
H73B H 1.090704 0.153099 0.263678 0.110 Uiso 1 1 calc R U . . .
H73C H 1.181925 0.202248 0.318146 0.110 Uiso 1 1 calc R U . . .
C74 C 0.6714(5) 0.4021(3) 0.31616(19) 0.0261(9) Uani 1 1 d . U . . .
C75 C 0.4890(7) 0.3866(4) 0.3475(3) 0.0614(19) Uani 1 1 d . U . . .
H75 H 0.403969 0.367576 0.349464 0.074 Uiso 1 1 calc R U . . .
C76 C 0.5700(7) 0.4404(4) 0.3853(3) 0.0582(18) Uani 1 1 d . U . . .
H76 H 0.553644 0.466949 0.419410 0.070 Uiso 1 1 calc R U . . .
C77 C 0.4987(4) 0.3053(3) 0.2557(2) 0.0305(9) Uani 1 1 d . U . . .
C78 C 0.4781(4) 0.2278(3) 0.2597(2) 0.0298(9) Uani 1 1 d . U . . .
C79 C 0.4210(4) 0.1733(3) 0.2126(2) 0.0328(10) Uani 1 1 d . U . . .
H79 H 0.406592 0.120379 0.214345 0.039 Uiso 1 1 calc R U . . .
C80 C 0.3840(5) 0.1930(3) 0.1630(2) 0.0342(10) Uani 1 1 d . U . . .
C81 C 0.4073(4) 0.2710(3) 0.1609(2) 0.0326(10) Uani 1 1 d . U . . .
H81 H 0.383403 0.285503 0.127226 0.039 Uiso 1 1 calc R U . . .
C82 C 0.4642(4) 0.3277(3) 0.2065(2) 0.0329(10) Uani 1 1 d . U . . .
C83 C 0.5183(5) 0.2048(3) 0.3130(2) 0.0411(11) Uani 1 1 d . U . . .
H83A H 0.608813 0.222412 0.324062 0.062 Uiso 1 1 calc R U . . .
H83B H 0.497018 0.148542 0.307836 0.062 Uiso 1 1 calc R U . . .
H83C H 0.475285 0.228490 0.341711 0.062 Uiso 1 1 calc R U . . .
C84 C 0.3230(6) 0.1330(3) 0.1116(2) 0.0478(13) Uani 1 1 d . U . . .
H84A H 0.386640 0.120805 0.089056 0.072 Uiso 1 1 calc R U . . .
H84B H 0.260239 0.153175 0.090487 0.072 Uiso 1 1 calc R U . . .
H84C H 0.282632 0.086113 0.122118 0.072 Uiso 1 1 calc R U . . .
C85 C 0.4902(5) 0.4113(3) 0.2021(3) 0.0421(13) Uani 1 1 d . U . . .
H85A H 0.580016 0.428809 0.203093 0.063 Uiso 1 1 calc R U . . .
H85B H 0.462909 0.442711 0.233060 0.063 Uiso 1 1 calc R U . . .
H85C H 0.444588 0.416715 0.167388 0.063 Uiso 1 1 calc R U . . .
C86 C 0.7972(6) 0.4990(3) 0.3975(2) 0.0481(14) Uani 1 1 d D U . . .
H86A H 0.778052 0.522819 0.433698 0.058 Uiso 0.65 1 d R U P A 1
H86B H 0.821633 0.541367 0.378406 0.058 Uiso 0.65 1 d R U P A 1
H86C H 0.792619 0.554226 0.402844 0.058 Uiso 0.35 1 d R U P B 2
H86D H 0.870119 0.490526 0.379374 0.058 Uiso 0.35 1 d R U P B 2
O4 O 0.8647(7) 0.4076(4) 0.4402(3) 0.0496(13) Uani 0.65 1 d D U P C 1
O5 O 1.0649(7) 0.4200(4) 0.4812(3) 0.0503(15) Uani 0.65 1 d D U P C 1
O6 O 0.8410(10) 0.1816(9) 0.5085(7) 0.062(2) Uani 0.65 1 d D U P C 1
N10 N 0.9078(8) 0.3330(5) 0.4981(4) 0.0632(17) Uani 0.65 1 d D U P C 1
C87 C 0.9090(6) 0.4632(5) 0.4080(3) 0.0420(17) Uani 0.65 1 d D U P C 1
H87A H 0.931614 0.437466 0.373157 0.050 Uiso 0.65 1 calc R U P C 1
H87B H 0.982014 0.502167 0.429112 0.050 Uiso 0.65 1 calc R U P C 1
C88 C 0.9481(14) 0.3862(8) 0.4716(6) 0.054(2) Uani 0.65 1 d D U P C 1
C89 C 0.9935(10) 0.2986(6) 0.5312(4) 0.0576(19) Uani 0.65 1 d D U P C 1
H89A H 1.080974 0.320526 0.528652 0.069 Uiso 0.65 1 calc R U P C 1
H89B H 0.982282 0.310585 0.570286 0.069 Uiso 0.65 1 calc R U P C 1
C90 C 0.9676(10) 0.2155(7) 0.5108(6) 0.056(2) Uani 0.65 1 d D U P C 1
H90A H 0.990376 0.204079 0.473480 0.068 Uiso 0.65 1 calc R U P C 1
H90B H 1.020494 0.192215 0.535120 0.068 Uiso 0.65 1 calc R U P C 1
C91 C 0.7592(11) 0.2130(7) 0.4723(5) 0.063(2) Uani 0.65 1 d D U P C 1
H91A H 0.671125 0.188380 0.471484 0.076 Uiso 0.65 1 calc R U P C 1
H91B H 0.778584 0.201501 0.434358 0.076 Uiso 0.65 1 calc R U P C 1
C92 C 0.7758(10) 0.2982(6) 0.4918(5) 0.0641(19) Uani 0.65 1 d D U P C 1
H92A H 0.726798 0.319760 0.464868 0.077 Uiso 0.65 1 calc R U P C 1
H92B H 0.745528 0.309790 0.527538 0.077 Uiso 0.65 1 calc R U P C 1
O4A O 0.7852(11) 0.3862(6) 0.4455(5) 0.053(2) Uani 0.35 1 d D U P C 2
O5A O 0.9893(15) 0.4058(9) 0.4779(9) 0.072(4) Uani 0.35 1 d D U P C 2
O6A O 0.8428(17) 0.1834(16) 0.5168(14) 0.060(3) Uani 0.35 1 d D U P C 2
N10A N 0.8777(12) 0.2846(7) 0.4473(6) 0.061(2) Uani 0.35 1 d D U P C 2
C87A C 0.8049(14) 0.4712(7) 0.4553(4) 0.051(3) Uani 0.35 1 d D U P C 2
H87C H 0.887840 0.494130 0.477845 0.061 Uiso 0.35 1 calc R U P C 2
H87D H 0.740510 0.489248 0.475920 0.061 Uiso 0.35 1 calc R U P C 2
C88A C 0.8851(17) 0.3593(9) 0.4564(9) 0.059(2) Uani 0.35 1 d D U P C 2
C89A C 0.9822(14) 0.2503(10) 0.4675(7) 0.059(3) Uani 0.35 1 d D U P C 2
H89C H 0.986453 0.203299 0.440562 0.071 Uiso 0.35 1 calc R U P C 2
H89D H 1.062256 0.287485 0.472397 0.071 Uiso 0.35 1 calc R U P C 2
C90A C 0.9601(17) 0.2310(14) 0.5198(9) 0.061(3) Uani 0.35 1 d D U P C 2
H90C H 1.026238 0.204664 0.532664 0.073 Uiso 0.35 1 calc R U P C 2
H90D H 0.966347 0.279319 0.547321 0.073 Uiso 0.35 1 calc R U P C 2
C91A C 0.7382(16) 0.2135(13) 0.4941(9) 0.062(3) Uani 0.35 1 d D U P C 2
H91C H 0.729796 0.260287 0.520165 0.075 Uiso 0.35 1 calc R U P C 2
H91D H 0.660134 0.174586 0.489493 0.075 Uiso 0.35 1 calc R U P C 2
C92A C 0.7559(14) 0.2329(10) 0.4400(7) 0.063(3) Uani 0.35 1 d D U P C 2
H92C H 0.753030 0.185425 0.412146 0.075 Uiso 0.35 1 calc R U P C 2
H92D H 0.688763 0.258633 0.427116 0.075 Uiso 0.35 1 calc R U P C 2
N1 N 0.4514(3) 0.2369(2) 0.86097(14) 0.0224(7) Uani 1 1 d . U . . .
N2 N 0.3147(3) 0.2007(2) 0.78786(14) 0.0197(7) Uani 1 1 d . U . . .
N3 N 0.8133(3) 0.1491(2) 0.72664(14) 0.0217(7) Uani 1 1 d . U . . .
N4 N 0.7102(3) 0.1881(2) 0.66246(15) 0.0230(7) Uani 1 1 d . U . . .
N5 N 0.6521(4) -0.0186(3) 0.55423(18) 0.0386(9) Uani 1 1 d . U . . .
N6 N 0.5527(4) 0.3639(2) 0.30458(18) 0.0349(9) Uani 1 1 d . U . . .
N7 N 0.6814(4) 0.4498(2) 0.36558(17) 0.0383(10) Uani 1 1 d D U . . .
N8 N 0.9344(3) 0.3720(2) 0.16669(15) 0.0222(7) Uani 1 1 d . U . . .
N9 N 1.0674(3) 0.3921(2) 0.24093(15) 0.0230(7) Uani 1 1 d . U . . .
O1 O 0.5642(3) 0.0849(2) 0.56758(13) 0.0331(7) Uani 1 1 d . U . . .
O2 O 0.5231(5) -0.0061(3) 0.61823(17) 0.0537(11) Uani 1 1 d . U . . .
O3 O 0.8655(5) -0.0720(3) 0.52414(17) 0.0587(12) Uani 1 1 d . U . . .
P1 P 0.4200(4) 0.3201(3) 0.52275(18) 0.0428(12) Uani 0.61 1 d D U P D 1
F1 F 0.3268(7) 0.2547(4) 0.5413(3) 0.066(2) Uani 0.61 1 d D U P D 1
F2 F 0.5161(9) 0.3840(5) 0.5048(4) 0.099(3) Uani 0.61 1 d D U P D 1
F3 F 0.5100(6) 0.2600(4) 0.5142(3) 0.0690(17) Uani 0.61 1 d D U P D 1
F4 F 0.3588(9) 0.2885(4) 0.4606(2) 0.080(2) Uani 0.61 1 d D U P D 1
F5 F 0.3260(8) 0.3759(4) 0.5301(3) 0.091(2) Uani 0.61 1 d D U P D 1
F6 F 0.4883(10) 0.3513(5) 0.5841(3) 0.094(3) Uani 0.61 1 d D U P D 1
P1A P 0.4190(7) 0.3314(4) 0.5286(3) 0.048(2) Uani 0.39 1 d D U P E 2
F1A F 0.3899(12) 0.2507(5) 0.5471(5) 0.074(3) Uani 0.39 1 d D U P E 2
F2A F 0.4539(9) 0.4113(4) 0.5105(4) 0.054(2) Uani 0.39 1 d D U P E 2
F3A F 0.4607(11) 0.2877(6) 0.4746(4) 0.081(3) Uani 0.39 1 d D U P E 2
F4A F 0.2821(9) 0.3156(7) 0.4958(5) 0.092(3) Uani 0.39 1 d D U P E 2
F5A F 0.3750(14) 0.3726(6) 0.5819(4) 0.091(3) Uani 0.39 1 d D U P E 2
F6A F 0.5585(10) 0.3437(7) 0.5589(6) 0.101(4) Uani 0.39 1 d D U P E 2
P2 P 0.19789(10) 0.32022(6) 0.01281(4) 0.0230(2) Uani 1 1 d D U . . .
F7 F 0.0902(3) 0.26312(19) 0.03074(14) 0.0460(7) Uani 1 1 d D U . . .
F8 F 0.3064(3) 0.37572(18) -0.00569(12) 0.0433(7) Uani 1 1 d D U . . .
F9 F 0.2782(3) 0.25392(17) 0.00591(12) 0.0395(6) Uani 1 1 d D U . . .
F10 F 0.2620(3) 0.35114(19) 0.07574(10) 0.0407(7) Uani 1 1 d D U . . .
F11 F 0.1162(3) 0.38494(19) 0.01981(12) 0.0438(7) Uani 1 1 d D U . . .
F12 F 0.1349(3) 0.29067(18) -0.05042(10) 0.0379(6) Uani 1 1 d D U . . .
Au1 Au 0.57375(2) 0.19203(2) 0.76049(2) 0.01642(7) Uani 1 1 d . U . . .
Au2 Au 0.80707(2) 0.39370(2) 0.26864(2) 0.01892(7) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(5) . ?
C1 N2 1.351(5) . ?
C1 Au1 2.023(4) . ?
C2 C3 1.346(7) . ?
C2 N1 1.383(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 C9 1.410(6) . ?
C4 N1 1.443(5) . ?
C5 C6 1.384(7) . ?
C5 C10 1.530(6) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.511(6) . ?
C10 C12 1.522(7) . ?
C10 C11 1.524(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.513(7) . ?
C13 C15 1.525(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(6) . ?
C16 C21 1.400(6) . ?
C16 N2 1.445(5) . ?
C17 C18 1.395(7) . ?
C17 C22 1.529(6) . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(6) . ?
C22 C23 1.519(7) . ?
C22 C24 1.525(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.518(8) . ?
C25 C27 1.521(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.343(6) . ?
C28 N4 1.348(6) . ?
C28 Au1 2.027(4) . ?
C29 C30 1.342(7) . ?
C29 N3 1.389(5) . ?
C29 H29 0.9500 . ?
C30 N4 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(6) . ?
C31 C36 1.401(6) . ?
C31 N3 1.431(6) . ?
C32 C33 1.388(7) . ?
C32 C37 1.510(7) . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C34 C38 1.515(7) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C39 1.506(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.466(6) . ?
C40 C41 1.517(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.444(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.211(7) . ?
C42 N5 1.344(7) . ?
C42 O1 1.366(6) . ?
C43 N5 1.448(7) . ?
C43 C44 1.520(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O3 1.408(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O3 1.418(8) . ?
C45 C46 1.498(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N5 1.456(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N9 1.353(6) . ?
C47 N8 1.361(5) . ?
C47 Au2 2.018(4) . ?
C48 C49 1.346(7) . ?
C48 N8 1.380(6) . ?
C48 H48 0.9500 . ?
C49 N9 1.381(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.395(6) . ?
C50 C51 1.410(6) . ?
C50 N8 1.433(6) . ?
C51 C52 1.392(7) . ?
C51 C56 1.515(6) . ?
C52 C53 1.388(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 C59 1.519(6) . ?
C56 C57 1.533(7) . ?
C56 C58 1.536(7) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.525(7) . ?
C59 C61 1.535(6) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.381(7) . ?
C62 C67 1.390(6) . ?
C62 N9 1.445(5) . ?
C63 C64 1.396(9) . ?
C63 C68 1.513(9) . ?
C64 C65 1.388(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.371(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(7) . ?
C66 H66 0.9500 . ?
C67 C71 1.524(7) . ?
C68 C69 1.504(12) . ?
C68 C70 1.546(12) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.502(8) . ?
C71 C72 1.544(8) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N6 1.336(7) . ?
C74 N7 1.348(6) . ?
C74 Au2 2.027(4) . ?
C75 C76 1.337(10) . ?
C75 N6 1.388(7) . ?
C75 H75 0.9500 . ?
C76 N7 1.373(8) . ?
C76 H76 0.9500 . ?
C77 C82 1.397(8) . ?
C77 C78 1.398(7) . ?
C77 N6 1.445(6) . ?
C78 C79 1.387(7) . ?
C78 C83 1.510(7) . ?
C79 C80 1.386(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.396(7) . ?
C80 C84 1.515(7) . ?
C81 C82 1.380(8) . ?
C81 H81 0.9500 . ?
C82 C85 1.512(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 N7 1.465(7) . ?
C86 C87 1.503(7) . ?
C86 C87A 1.615(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 H86C 0.9893 . ?
C86 H86D 0.9891 . ?
O4 C88 1.292(14) . ?
O4 C87 1.456(10) . ?
O5 C88 1.297(16) . ?
O6 C90 1.412(10) . ?
O6 C91 1.458(11) . ?
N10 C88 1.311(15) . ?
N10 C92 1.456(13) . ?
N10 C89 1.469(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89 C90 1.453(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.492(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O4A C88A 1.296(16) . ?
O4A C87A 1.477(12) . ?
O5A C88A 1.286(18) . ?
O6A C90A 1.407(12) . ?
O6A C91A 1.454(13) . ?
N10A C88A 1.310(16) . ?
N10A C92A 1.463(15) . ?
N10A C89A 1.476(14) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C89A C90A 1.453(16) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A C92A 1.489(16) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
P1 F5 1.565(6) . ?
P1 F4 1.576(6) . ?
P1 F6 1.578(6) . ?
P1 F3 1.592(6) . ?
P1 F2 1.592(6) . ?
P1 F1 1.600(6) . ?
P1A F5A 1.572(7) . ?
P1A F4A 1.579(7) . ?
P1A F6A 1.587(7) . ?
P1A F2A 1.588(7) . ?
P1A F3A 1.591(7) . ?
P1A F1A 1.599(7) . ?
P2 F11 1.588(3) . ?
P2 F8 1.592(3) . ?
P2 F7 1.596(3) . ?
P2 F10 1.599(3) . ?
P2 F12 1.600(3) . ?
P2 F9 1.601(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.2(3) . . ?
N1 C1 Au1 127.7(3) . . ?
N2 C1 Au1 127.0(3) . . ?
C3 C2 N1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.8(4) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C5 C4 C9 123.1(4) . . ?
C5 C4 N1 118.1(4) . . ?
C9 C4 N1 118.8(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C10 121.2(4) . . ?
C4 C5 C10 121.2(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C13 121.6(4) . . ?
C4 C9 C13 121.7(4) . . ?
C12 C10 C11 112.8(5) . . ?
C12 C10 C5 110.4(4) . . ?
C11 C10 C5 111.9(4) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C5 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.0(4) . . ?
C9 C13 C15 111.7(4) . . ?
C14 C13 C15 108.6(5) . . ?
C9 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C15 C13 H13 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.2(4) . . ?
C17 C16 N2 118.8(4) . . ?
C21 C16 N2 118.0(4) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C22 121.0(4) . . ?
C16 C17 C22 121.4(4) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.0(4) . . ?
C20 C21 C25 120.9(4) . . ?
C16 C21 C25 122.1(4) . . ?
C23 C22 C24 112.0(5) . . ?
C23 C22 C17 109.4(4) . . ?
C24 C22 C17 113.2(4) . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C17 C22 H22 107.3 . . ?
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 . . ?
C21 C25 C26 110.8(4) . . ?
C21 C25 C27 111.7(5) . . ?
C26 C25 C27 114.0(5) . . ?
C21 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C27 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 106.0(3) . . ?
N3 C28 Au1 128.0(3) . . ?
N4 C28 Au1 126.0(3) . . ?
C30 C29 N3 106.9(4) . . ?
C30 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
C29 C30 N4 107.0(4) . . ?
C29 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C32 C31 C36 121.7(4) . . ?
C32 C31 N3 120.2(4) . . ?
C36 C31 N3 118.0(4) . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C37 120.2(4) . . ?
C31 C32 C37 121.2(4) . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 118.4(5) . . ?
C35 C34 C38 122.0(5) . . ?
C33 C34 C38 119.7(5) . . ?
C36 C35 C34 122.5(5) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 117.6(4) . . ?
C35 C36 C39 121.4(4) . . ?
C31 C36 C39 121.1(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 110.7(4) . . ?
N4 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
O1 C41 C40 107.6(4) . . ?
O1 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O1 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O2 C42 N5 125.4(5) . . ?
O2 C42 O1 123.5(5) . . ?
N5 C42 O1 111.1(4) . . ?
N5 C43 C44 109.1(6) . . ?
N5 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
N5 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O3 C44 C43 113.4(5) . . ?
O3 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
O3 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O3 C45 C46 112.3(5) . . ?
O3 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O3 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
N5 C46 C45 108.9(5) . . ?
N5 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
N5 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
N9 C47 N8 105.0(4) . . ?
N9 C47 Au2 127.0(3) . . ?
N8 C47 Au2 128.0(3) . . ?
C49 C48 N8 106.7(4) . . ?
C49 C48 H48 126.6 . . ?
N8 C48 H48 126.6 . . ?
C48 C49 N9 107.2(4) . . ?
C48 C49 H49 126.4 . . ?
N9 C49 H49 126.4 . . ?
C55 C50 C51 123.3(4) . . ?
C55 C50 N8 118.4(4) . . ?
C51 C50 N8 118.2(4) . . ?
C52 C51 C50 116.5(4) . . ?
C52 C51 C56 121.3(4) . . ?
C50 C51 C56 122.2(4) . . ?
C53 C52 C51 121.5(4) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 117.8(4) . . ?
C54 C55 C59 120.5(4) . . ?
C50 C55 C59 121.8(4) . . ?
C51 C56 C57 109.9(4) . . ?
C51 C56 C58 112.0(4) . . ?
C57 C56 C58 109.1(4) . . ?
C51 C56 H56 108.6 . . ?
C57 C56 H56 108.6 . . ?
C58 C56 H56 108.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C60 111.4(4) . . ?
C55 C59 C61 111.6(4) . . ?
C60 C59 C61 110.8(4) . . ?
C55 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 123.3(4) . . ?
C63 C62 N9 118.5(4) . . ?
C67 C62 N9 118.1(4) . . ?
C62 C63 C64 117.2(6) . . ?
C62 C63 C68 123.7(5) . . ?
C64 C63 C68 119.2(5) . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 121.1(5) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C62 117.4(5) . . ?
C66 C67 C71 120.2(4) . . ?
C62 C67 C71 122.3(4) . . ?
C69 C68 C63 112.0(5) . . ?
C69 C68 C70 110.2(6) . . ?
C63 C68 C70 110.7(8) . . ?
C69 C68 H68 107.9 . . ?
C63 C68 H68 107.9 . . ?
C70 C68 H68 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C67 112.3(5) . . ?
C73 C71 C72 110.9(6) . . ?
C67 C71 C72 109.5(5) . . ?
C73 C71 H71 108.0 . . ?
C67 C71 H71 108.0 . . ?
C72 C71 H71 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 N7 105.5(4) . . ?
N6 C74 Au2 127.7(3) . . ?
N7 C74 Au2 126.8(4) . . ?
C76 C75 N6 106.9(5) . . ?
C76 C75 H75 126.5 . . ?
N6 C75 H75 126.5 . . ?
C75 C76 N7 106.8(5) . . ?
C75 C76 H76 126.6 . . ?
N7 C76 H76 126.6 . . ?
C82 C77 C78 121.9(5) . . ?
C82 C77 N6 119.1(4) . . ?
C78 C77 N6 119.0(5) . . ?
C79 C78 C77 117.4(5) . . ?
C79 C78 C83 121.6(4) . . ?
C77 C78 C83 121.0(5) . . ?
C80 C79 C78 122.7(4) . . ?
C80 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
C79 C80 C81 117.9(5) . . ?
C79 C80 C84 122.3(5) . . ?
C81 C80 C84 119.8(5) . . ?
C82 C81 C80 121.9(5) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C77 118.3(4) . . ?
C81 C82 C85 120.1(5) . . ?
C77 C82 C85 121.6(5) . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 H84A 109.5 . . ?
C80 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C80 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N7 C86 C87 118.6(5) . . ?
N7 C86 C87A 102.7(6) . . ?
N7 C86 H86A 107.7 . . ?
C87 C86 H86A 107.7 . . ?
N7 C86 H86B 107.7 . . ?
C87 C86 H86B 107.7 . . ?
H86A C86 H86B 107.1 . . ?
N7 C86 H86C 111.3 . . ?
C87A C86 H86C 111.2 . . ?
N7 C86 H86D 111.2 . . ?
C87A C86 H86D 111.2 . . ?
H86C C86 H86D 109.1 . . ?
C88 O4 C87 117.3(8) . . ?
C90 O6 C91 111.2(8) . . ?
C88 N10 C92 121.9(10) . . ?
C88 N10 C89 122.2(10) . . ?
C92 N10 C89 115.6(8) . . ?
O4 C87 C86 102.1(6) . . ?
O4 C87 H87A 111.3 . . ?
C86 C87 H87A 111.3 . . ?
O4 C87 H87B 111.3 . . ?
C86 C87 H87B 111.3 . . ?
H87A C87 H87B 109.2 . . ?
O4 C88 O5 122.5(11) . . ?
O4 C88 N10 116.9(13) . . ?
O5 C88 N10 120.3(11) . . ?
C90 C89 N10 109.4(9) . . ?
C90 C89 H89A 109.8 . . ?
N10 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
N10 C89 H89B 109.8 . . ?
H89A C89 H89B 108.2 . . ?
O6 C90 C89 112.6(11) . . ?
O6 C90 H90A 109.1 . . ?
C89 C90 H90A 109.1 . . ?
O6 C90 H90B 109.1 . . ?
C89 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
O6 C91 C92 110.5(11) . . ?
O6 C91 H91A 109.6 . . ?
C92 C91 H91A 109.6 . . ?
O6 C91 H91B 109.6 . . ?
C92 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
N10 C92 C91 109.0(9) . . ?
N10 C92 H92A 109.9 . . ?
C91 C92 H92A 109.9 . . ?
N10 C92 H92B 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C88A O4A C87A 114.8(12) . . ?
C90A O6A C91A 114.0(12) . . ?
C88A N10A C92A 119.9(13) . . ?
C88A N10A C89A 121.8(13) . . ?
C92A N10A C89A 113.0(11) . . ?
O4A C87A C86 110.4(8) . . ?
O4A C87A H87C 109.6 . . ?
C86 C87A H87C 109.6 . . ?
O4A C87A H87D 109.6 . . ?
C86 C87A H87D 109.6 . . ?
H87C C87A H87D 108.1 . . ?
O5A C88A O4A 120.1(15) . . ?
O5A C88A N10A 120.6(16) . . ?
O4A C88A N10A 119.3(16) . . ?
C90A C89A N10A 107.8(12) . . ?
C90A C89A H89C 110.2 . . ?
N10A C89A H89C 110.2 . . ?
C90A C89A H89D 110.2 . . ?
N10A C89A H89D 110.2 . . ?
H89C C89A H89D 108.5 . . ?
O6A C90A C89A 113.2(16) . . ?
O6A C90A H90C 108.9 . . ?
C89A C90A H90C 108.9 . . ?
O6A C90A H90D 108.9 . . ?
C89A C90A H90D 108.9 . . ?
H90C C90A H90D 107.7 . . ?
O6A C91A C92A 111.3(15) . . ?
O6A C91A H91C 109.4 . . ?
C92A C91A H91C 109.4 . . ?
O6A C91A H91D 109.4 . . ?
C92A C91A H91D 109.4 . . ?
H91C C91A H91D 108.0 . . ?
N10A C92A C91A 107.7(12) . . ?
N10A C92A H92C 110.2 . . ?
C91A C92A H92C 110.2 . . ?
N10A C92A H92D 110.2 . . ?
C91A C92A H92D 110.2 . . ?
H92C C92A H92D 108.5 . . ?
C1 N1 C2 110.8(4) . . ?
C1 N1 C4 123.2(3) . . ?
C2 N1 C4 125.7(3) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C16 122.3(3) . . ?
C3 N2 C16 127.2(3) . . ?
C28 N3 C29 109.9(4) . . ?
C28 N3 C31 125.6(3) . . ?
C29 N3 C31 124.4(3) . . ?
C28 N4 C30 110.2(4) . . ?
C28 N4 C40 124.4(4) . . ?
C30 N4 C40 125.0(4) . . ?
C42 N5 C43 120.7(5) . . ?
C42 N5 C46 125.2(5) . . ?
C43 N5 C46 113.8(4) . . ?
C74 N6 C75 110.1(5) . . ?
C74 N6 C77 125.5(4) . . ?
C75 N6 C77 124.4(4) . . ?
C74 N7 C76 110.6(5) . . ?
C74 N7 C86 125.7(4) . . ?
C76 N7 C86 123.4(5) . . ?
C47 N8 C48 110.6(4) . . ?
C47 N8 C50 123.6(4) . . ?
C48 N8 C50 125.4(4) . . ?
C47 N9 C49 110.5(4) . . ?
C47 N9 C62 124.4(4) . . ?
C49 N9 C62 125.1(4) . . ?
C42 O1 C41 116.2(4) . . ?
C44 O3 C45 109.7(5) . . ?
F5 P1 F4 90.4(5) . . ?
F5 P1 F6 92.2(5) . . ?
F4 P1 F6 176.9(6) . . ?
F5 P1 F3 177.3(5) . . ?
F4 P1 F3 88.1(4) . . ?
F6 P1 F3 89.5(5) . . ?
F5 P1 F2 90.7(5) . . ?
F4 P1 F2 89.6(5) . . ?
F6 P1 F2 88.6(5) . . ?
F3 P1 F2 91.5(5) . . ?
F5 P1 F1 90.8(5) . . ?
F4 P1 F1 91.1(5) . . ?
F6 P1 F1 90.7(5) . . ?
F3 P1 F1 87.0(4) . . ?
F2 P1 F1 178.3(6) . . ?
F5A P1A F4A 90.6(7) . . ?
F5A P1A F6A 92.5(7) . . ?
F4A P1A F6A 176.8(8) . . ?
F5A P1A F2A 90.8(6) . . ?
F4A P1A F2A 91.6(6) . . ?
F6A P1A F2A 89.3(6) . . ?
F5A P1A F3A 178.5(7) . . ?
F4A P1A F3A 88.5(7) . . ?
F6A P1A F3A 88.4(7) . . ?
F2A P1A F3A 90.4(6) . . ?
F5A P1A F1A 90.2(6) . . ?
F4A P1A F1A 90.6(6) . . ?
F6A P1A F1A 88.5(6) . . ?
F2A P1A F1A 177.6(7) . . ?
F3A P1A F1A 88.6(6) . . ?
F11 P2 F8 91.85(19) . . ?
F11 P2 F7 89.23(18) . . ?
F8 P2 F7 178.84(19) . . ?
F11 P2 F10 89.34(16) . . ?
F8 P2 F10 90.02(17) . . ?
F7 P2 F10 90.42(18) . . ?
F11 P2 F12 90.27(16) . . ?
F8 P2 F12 89.07(16) . . ?
F7 P2 F12 90.50(17) . . ?
F10 P2 F12 178.99(19) . . ?
F11 P2 F9 178.99(19) . . ?
F8 P2 F9 89.15(18) . . ?
F7 P2 F9 89.77(18) . . ?
F10 P2 F9 90.81(16) . . ?
F12 P2 F9 89.60(16) . . ?
C1 Au1 C28 178.37(16) . . ?
C47 Au2 C74 178.93(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.2(5) . . . . ?
C9 C4 C5 C6 -1.8(6) . . . . ?
N1 C4 C5 C6 177.8(4) . . . . ?
C9 C4 C5 C10 179.7(4) . . . . ?
N1 C4 C5 C10 -0.8(6) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C10 C5 C6 C7 179.7(4) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C7 C8 C9 C4 0.7(6) . . . . ?
C7 C8 C9 C13 -179.9(4) . . . . ?
C5 C4 C9 C8 0.9(6) . . . . ?
N1 C4 C9 C8 -178.7(4) . . . . ?
C5 C4 C9 C13 -178.6(4) . . . . ?
N1 C4 C9 C13 1.9(6) . . . . ?
C6 C5 C10 C12 -70.5(5) . . . . ?
C4 C5 C10 C12 108.0(5) . . . . ?
C6 C5 C10 C11 56.0(7) . . . . ?
C4 C5 C10 C11 -125.5(6) . . . . ?
C8 C9 C13 C14 -70.8(6) . . . . ?
C4 C9 C13 C14 108.6(5) . . . . ?
C8 C9 C13 C15 50.6(7) . . . . ?
C4 C9 C13 C15 -130.0(6) . . . . ?
C21 C16 C17 C18 1.5(6) . . . . ?
N2 C16 C17 C18 -176.9(4) . . . . ?
C21 C16 C17 C22 -177.8(4) . . . . ?
N2 C16 C17 C22 3.7(6) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C22 C17 C18 C19 179.7(4) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C19 C20 C21 C16 1.7(7) . . . . ?
C19 C20 C21 C25 179.5(5) . . . . ?
C17 C16 C21 C20 -2.5(6) . . . . ?
N2 C16 C21 C20 175.9(4) . . . . ?
C17 C16 C21 C25 179.7(4) . . . . ?
N2 C16 C21 C25 -1.8(6) . . . . ?
C18 C17 C22 C23 -82.9(6) . . . . ?
C16 C17 C22 C23 96.4(6) . . . . ?
C18 C17 C22 C24 42.7(6) . . . . ?
C16 C17 C22 C24 -138.0(5) . . . . ?
C20 C21 C25 C26 -78.9(6) . . . . ?
C16 C21 C25 C26 98.8(6) . . . . ?
C20 C21 C25 C27 49.3(7) . . . . ?
C16 C21 C25 C27 -133.0(5) . . . . ?
N3 C29 C30 N4 1.2(5) . . . . ?
C36 C31 C32 C33 0.3(6) . . . . ?
N3 C31 C32 C33 -177.4(4) . . . . ?
C36 C31 C32 C37 -177.5(4) . . . . ?
N3 C31 C32 C37 4.8(6) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C37 C32 C33 C34 179.4(4) . . . . ?
C32 C33 C34 C35 -2.0(7) . . . . ?
C32 C33 C34 C38 178.6(5) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C38 C34 C35 C36 -179.9(5) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C34 C35 C36 C39 180.0(4) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
N3 C31 C36 C35 176.2(4) . . . . ?
C32 C31 C36 C39 179.5(4) . . . . ?
N3 C31 C36 C39 -2.8(6) . . . . ?
N4 C40 C41 O1 -61.1(5) . . . . ?
N5 C43 C44 O3 -53.3(7) . . . . ?
O3 C45 C46 N5 56.9(6) . . . . ?
N8 C48 C49 N9 -0.3(6) . . . . ?
C55 C50 C51 C52 0.9(6) . . . . ?
N8 C50 C51 C52 179.9(4) . . . . ?
C55 C50 C51 C56 -176.7(4) . . . . ?
N8 C50 C51 C56 2.3(6) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
C56 C51 C52 C53 178.0(4) . . . . ?
C51 C52 C53 C54 -1.6(7) . . . . ?
C52 C53 C54 C55 1.6(7) . . . . ?
C53 C54 C55 C50 -0.3(6) . . . . ?
C53 C54 C55 C59 179.9(4) . . . . ?
C51 C50 C55 C54 -1.0(6) . . . . ?
N8 C50 C55 C54 -179.9(4) . . . . ?
C51 C50 C55 C59 178.9(4) . . . . ?
N8 C50 C55 C59 -0.1(6) . . . . ?
C52 C51 C56 C57 -78.9(6) . . . . ?
C50 C51 C56 C57 98.5(5) . . . . ?
C52 C51 C56 C58 42.6(6) . . . . ?
C50 C51 C56 C58 -140.0(4) . . . . ?
C54 C55 C59 C60 -63.0(6) . . . . ?
C50 C55 C59 C60 117.2(5) . . . . ?
C54 C55 C59 C61 61.5(6) . . . . ?
C50 C55 C59 C61 -118.3(5) . . . . ?
C67 C62 C63 C64 2.4(8) . . . . ?
N9 C62 C63 C64 -176.0(5) . . . . ?
C67 C62 C63 C68 -177.2(6) . . . . ?
N9 C62 C63 C68 4.4(9) . . . . ?
C62 C63 C64 C65 -1.5(10) . . . . ?
C68 C63 C64 C65 178.1(7) . . . . ?
C63 C64 C65 C66 0.0(10) . . . . ?
C64 C65 C66 C67 0.9(9) . . . . ?
C65 C66 C67 C62 -0.1(7) . . . . ?
C65 C66 C67 C71 179.9(5) . . . . ?
C63 C62 C67 C66 -1.6(7) . . . . ?
N9 C62 C67 C66 176.8(4) . . . . ?
C63 C62 C67 C71 178.4(5) . . . . ?
N9 C62 C67 C71 -3.2(6) . . . . ?
C62 C63 C68 C69 -108.8(7) . . . . ?
C64 C63 C68 C69 71.6(9) . . . . ?
C62 C63 C68 C70 127.8(7) . . . . ?
C64 C63 C68 C70 -51.8(9) . . . . ?
C66 C67 C71 C73 -64.6(7) . . . . ?
C62 C67 C71 C73 115.4(6) . . . . ?
C66 C67 C71 C72 59.2(6) . . . . ?
C62 C67 C71 C72 -120.9(6) . . . . ?
N6 C75 C76 N7 -0.2(9) . . . . ?
C82 C77 C78 C79 -0.4(7) . . . . ?
N6 C77 C78 C79 177.2(4) . . . . ?
C82 C77 C78 C83 178.8(4) . . . . ?
N6 C77 C78 C83 -3.6(6) . . . . ?
C77 C78 C79 C80 -0.3(7) . . . . ?
C83 C78 C79 C80 -179.5(5) . . . . ?
C78 C79 C80 C81 0.8(7) . . . . ?
C78 C79 C80 C84 179.3(5) . . . . ?
C79 C80 C81 C82 -0.6(7) . . . . ?
C84 C80 C81 C82 -179.1(5) . . . . ?
C80 C81 C82 C77 0.0(7) . . . . ?
C80 C81 C82 C85 178.7(5) . . . . ?
C78 C77 C82 C81 0.6(7) . . . . ?
N6 C77 C82 C81 -177.0(4) . . . . ?
C78 C77 C82 C85 -178.1(4) . . . . ?
N6 C77 C82 C85 4.3(7) . . . . ?
C88 O4 C87 C86 -156.7(9) . . . . ?
N7 C86 C87 O4 -62.5(7) . . . . ?
C87 O4 C88 O5 10.2(17) . . . . ?
C87 O4 C88 N10 -176.4(10) . . . . ?
C92 N10 C88 O4 1.3(19) . . . . ?
C89 N10 C88 O4 174.4(10) . . . . ?
C92 N10 C88 O5 174.9(11) . . . . ?
C89 N10 C88 O5 -12.0(19) . . . . ?
C88 N10 C89 C90 -122.4(13) . . . . ?
C92 N10 C89 C90 51.2(13) . . . . ?
C91 O6 C90 C89 59.9(17) . . . . ?
N10 C89 C90 O6 -54.0(13) . . . . ?
C90 O6 C91 C92 -59.1(18) . . . . ?
C88 N10 C92 C91 122.1(12) . . . . ?
C89 N10 C92 C91 -51.5(13) . . . . ?
O6 C91 C92 N10 53.5(13) . . . . ?
C88A O4A C87A C86 105.9(15) . . . . ?
N7 C86 C87A O4A 49.0(11) . . . . ?
C87A O4A C88A O5A 5(3) . . . . ?
C87A O4A C88A N10A -177.8(16) . . . . ?
C92A N10A C88A O5A 160(2) . . . . ?
C89A N10A C88A O5A 8(3) . . . . ?
C92A N10A C88A O4A -17(3) . . . . ?
C89A N10A C88A O4A -169.3(16) . . . . ?
C88A N10A C89A C90A 95(2) . . . . ?
C92A N10A C89A C90A -58.9(19) . . . . ?
C91A O6A C90A C89A -54(3) . . . . ?
N10A C89A C90A O6A 55(2) . . . . ?
C90A O6A C91A C92A 53(3) . . . . ?
C88A N10A C92A C91A -96(2) . . . . ?
C89A N10A C92A C91A 58.8(18) . . . . ?
O6A C91A C92A N10A -54(2) . . . . ?
N2 C1 N1 C2 -0.1(5) . . . . ?
Au1 C1 N1 C2 -178.7(3) . . . . ?
N2 C1 N1 C4 175.2(4) . . . . ?
Au1 C1 N1 C4 -3.4(6) . . . . ?
C3 C2 N1 C1 -0.1(5) . . . . ?
C3 C2 N1 C4 -175.2(4) . . . . ?
C5 C4 N1 C1 -87.7(5) . . . . ?
C9 C4 N1 C1 91.9(5) . . . . ?
C5 C4 N1 C2 86.9(5) . . . . ?
C9 C4 N1 C2 -93.5(5) . . . . ?
N1 C1 N2 C3 0.2(5) . . . . ?
Au1 C1 N2 C3 178.8(3) . . . . ?
N1 C1 N2 C16 178.9(4) . . . . ?
Au1 C1 N2 C16 -2.5(6) . . . . ?
C2 C3 N2 C1 -0.2(5) . . . . ?
C2 C3 N2 C16 -178.8(4) . . . . ?
C17 C16 N2 C1 82.6(5) . . . . ?
C21 C16 N2 C1 -95.9(5) . . . . ?
C17 C16 N2 C3 -98.9(5) . . . . ?
C21 C16 N2 C3 82.6(5) . . . . ?
N4 C28 N3 C29 0.9(5) . . . . ?
Au1 C28 N3 C29 -177.6(3) . . . . ?
N4 C28 N3 C31 -176.1(4) . . . . ?
Au1 C28 N3 C31 5.4(6) . . . . ?
C30 C29 N3 C28 -1.4(5) . . . . ?
C30 C29 N3 C31 175.7(4) . . . . ?
C32 C31 N3 C28 -82.7(5) . . . . ?
C36 C31 N3 C28 99.5(5) . . . . ?
C32 C31 N3 C29 100.7(5) . . . . ?
C36 C31 N3 C29 -77.1(5) . . . . ?
N3 C28 N4 C30 -0.1(5) . . . . ?
Au1 C28 N4 C30 178.4(3) . . . . ?
N3 C28 N4 C40 172.6(4) . . . . ?
Au1 C28 N4 C40 -8.9(6) . . . . ?
C29 C30 N4 C28 -0.7(5) . . . . ?
C29 C30 N4 C40 -173.4(4) . . . . ?
C41 C40 N4 C28 -78.8(5) . . . . ?
C41 C40 N4 C30 92.8(5) . . . . ?
O2 C42 N5 C43 7.5(9) . . . . ?
O1 C42 N5 C43 -173.3(5) . . . . ?
O2 C42 N5 C46 -179.0(6) . . . . ?
O1 C42 N5 C46 0.2(7) . . . . ?
C44 C43 N5 C42 -134.4(5) . . . . ?
C44 C43 N5 C46 51.5(7) . . . . ?
C45 C46 N5 C42 132.5(5) . . . . ?
C45 C46 N5 C43 -53.7(7) . . . . ?
N7 C74 N6 C75 -1.3(6) . . . . ?
Au2 C74 N6 C75 -179.2(5) . . . . ?
N7 C74 N6 C77 -179.0(5) . . . . ?
Au2 C74 N6 C77 3.1(7) . . . . ?
C76 C75 N6 C74 0.9(8) . . . . ?
C76 C75 N6 C77 178.7(6) . . . . ?
C82 C77 N6 C74 -79.1(6) . . . . ?
C78 C77 N6 C74 103.2(6) . . . . ?
C82 C77 N6 C75 103.4(7) . . . . ?
C78 C77 N6 C75 -74.2(7) . . . . ?
N6 C74 N7 C76 1.2(6) . . . . ?
Au2 C74 N7 C76 179.1(4) . . . . ?
N6 C74 N7 C86 174.7(5) . . . . ?
Au2 C74 N7 C86 -7.3(7) . . . . ?
C75 C76 N7 C74 -0.6(8) . . . . ?
C75 C76 N7 C86 -174.4(6) . . . . ?
C87 C86 N7 C74 -51.1(8) . . . . ?
C87A C86 N7 C74 -122.9(7) . . . . ?
C87 C86 N7 C76 121.7(7) . . . . ?
C87A C86 N7 C76 49.9(8) . . . . ?
N9 C47 N8 C48 0.1(5) . . . . ?
Au2 C47 N8 C48 -178.0(3) . . . . ?
N9 C47 N8 C50 173.6(4) . . . . ?
Au2 C47 N8 C50 -4.4(6) . . . . ?
C49 C48 N8 C47 0.1(5) . . . . ?
C49 C48 N8 C50 -173.3(4) . . . . ?
C55 C50 N8 C47 -85.6(5) . . . . ?
C51 C50 N8 C47 95.4(5) . . . . ?
C55 C50 N8 C48 87.1(5) . . . . ?
C51 C50 N8 C48 -92.0(5) . . . . ?
N8 C47 N9 C49 -0.2(5) . . . . ?
Au2 C47 N9 C49 177.9(3) . . . . ?
N8 C47 N9 C62 -177.1(4) . . . . ?
Au2 C47 N9 C62 1.0(6) . . . . ?
C48 C49 N9 C47 0.3(5) . . . . ?
C48 C49 N9 C62 177.1(4) . . . . ?
C63 C62 N9 C47 -98.7(6) . . . . ?
C67 C62 N9 C47 82.9(5) . . . . ?
C63 C62 N9 C49 85.0(6) . . . . ?
C67 C62 N9 C49 -93.4(5) . . . . ?
O2 C42 O1 C41 12.3(7) . . . . ?
N5 C42 O1 C41 -166.9(4) . . . . ?
C40 C41 O1 C42 113.5(4) . . . . ?
C43 C44 O3 C45 57.6(8) . . . . ?
C46 C45 O3 C44 -59.4(7) . . . . ?

_refine_diff_density_max         2.361
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.141

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1940597'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02023 Ang.  
RESPONSE: This is likely due to the presence of the Au atoms and to the 
disordered solvent.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       1.68 eA-3  
RESPONSE: This is likely due to series termination effects.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C27 H36 N2, C25 H31 N3 O2, Au 1+, P F6 1-, 1/2 H2 O'
_chemical_formula_sum            'C52 H68 Au F6 N5 O2.50 P'
_chemical_formula_weight         1145.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   43.9057(11)
_cell_length_b                   11.3191(4)
_cell_length_c                   47.4794(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23596.0(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      69.5

_exptl_crystal_description       lath
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             9328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    5.432
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   'numerical and multi-scan'
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50108
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         3.548
_diffrn_reflns_theta_max         74.046
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             23089
_reflns_number_gt                12669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'
_computing_cell_refinement       
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'
_computing_data_reduction        
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'

_computing_structure_solution    
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'

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

 
  A molecule of di-isopropyl ether and a region of highly diffuse solvent 
were excluded from the refinement when a satisfactory model to these
 disordered groups could not be obtained.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON (Spek, 2009).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;

# SQUEEZE RESULTS (Version = 300517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.004 0.000 910 256 ' '
2 0.000 0.049 0.500 910 256 ' '
3 0.097 0.067 0.133 7 0 ' '
4 0.097 0.433 0.633 7 0 ' '
5 0.500 0.168 0.000 910 256 ' '
6 0.500 0.323 0.500 910 256 ' '
7 0.403 0.567 0.133 7 0 ' '
8 0.403 0.933 0.633 7 0 ' '
9 0.597 0.067 0.367 7 0 ' '
10 0.597 0.433 0.867 7 0 ' '
11 0.903 0.567 0.367 7 0 ' '
12 0.903 0.933 0.867 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?






_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23089
_refine_ls_number_parameters     1247
_refine_ls_number_restraints     1902
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6678(2) 0.5945(10) 0.5452(2) 0.0292(19) Uani 1 1 d . U . . .
C2 C 0.6695(3) 0.7093(12) 0.5062(3) 0.046(3) Uani 1 1 d . U . . .
H2 H 0.670512 0.732208 0.486991 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6675(3) 0.7840(12) 0.5287(2) 0.047(3) Uani 1 1 d . U . . .
H3 H 0.666915 0.867939 0.528509 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6687(2) 0.4924(12) 0.4988(2) 0.039(2) Uani 1 1 d . U . . .
C5 C 0.6404(3) 0.4522(13) 0.4908(2) 0.047(3) Uani 1 1 d . U . . .
C6 C 0.6392(3) 0.3494(12) 0.4739(2) 0.047(3) Uani 1 1 d . U . . .
H6 H 0.620304 0.317393 0.467919 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6664(3) 0.2968(12) 0.4662(2) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.665720 0.228302 0.454709 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6943(3) 0.3386(13) 0.4745(3) 0.051(3) Uani 1 1 d . U . . .
H8 H 0.712317 0.298838 0.468729 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6963(3) 0.4391(12) 0.4912(2) 0.041(2) Uani 1 1 d . U . . .
C10 C 0.6105(3) 0.5142(14) 0.4998(3) 0.049(3) Uani 1 1 d . U . . .
H10 H 0.615901 0.583008 0.511968 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5935(4) 0.5617(17) 0.4736(3) 0.088(5) Uani 1 1 d . U . . .
H11A H 0.606173 0.620964 0.464119 0.132 Uiso 1 1 calc R U . . .
H11B H 0.574248 0.597922 0.479427 0.132 Uiso 1 1 calc R U . . .
H11C H 0.589356 0.496410 0.460580 0.132 Uiso 1 1 calc R U . . .
C12 C 0.5902(4) 0.4318(16) 0.5167(4) 0.083(5) Uani 1 1 d . U . . .
H12A H 0.579492 0.377925 0.503964 0.125 Uiso 1 1 calc R U . . .
H12B H 0.575257 0.478469 0.527335 0.125 Uiso 1 1 calc R U . . .
H12C H 0.602690 0.385996 0.529891 0.125 Uiso 1 1 calc R U . . .
C13 C 0.7262(3) 0.4841(13) 0.5004(2) 0.045(3) Uani 1 1 d . U . . .
H13 H 0.722995 0.533430 0.517661 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7496(3) 0.3877(15) 0.5075(4) 0.078(5) Uani 1 1 d . U . . .
H14A H 0.740812 0.332349 0.521119 0.117 Uiso 1 1 calc R U . . .
H14B H 0.767853 0.424298 0.515619 0.117 Uiso 1 1 calc R U . . .
H14C H 0.755159 0.345109 0.490284 0.117 Uiso 1 1 calc R U . . .
C15 C 0.7405(3) 0.5633(13) 0.4774(3) 0.053(3) Uani 1 1 d . U . . .
H15A H 0.740863 0.520426 0.459449 0.080 Uiso 1 1 calc R U . . .
H15B H 0.761361 0.584210 0.482806 0.080 Uiso 1 1 calc R U . . .
H15C H 0.728383 0.635477 0.475279 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6645(3) 0.7517(13) 0.5819(2) 0.048(3) Uani 1 1 d . U . . .
C17 C 0.6351(3) 0.7603(12) 0.5935(3) 0.049(3) Uani 1 1 d . U . . .
C18 C 0.6355(3) 0.7994(12) 0.6220(3) 0.053(3) Uani 1 1 d . U . . .
H18 H 0.616639 0.808435 0.631533 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6615(3) 0.8244(14) 0.6361(3) 0.061(3) Uani 1 1 d . U . . .
H19 H 0.660622 0.845854 0.655434 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6887(3) 0.8190(13) 0.6230(3) 0.059(3) Uani 1 1 d . U . . .
H20 H 0.706507 0.840369 0.633072 0.071 Uiso 1 1 calc R U . . .
C21 C 0.6913(3) 0.7827(12) 0.5949(3) 0.047(3) Uani 1 1 d . U . . .
C22 C 0.6071(3) 0.7311(14) 0.5780(3) 0.061(3) Uani 1 1 d . U . . .
H22 H 0.613130 0.705203 0.558695 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5902(3) 0.6281(15) 0.5921(4) 0.077(5) Uani 1 1 d . U . . .
H23A H 0.602934 0.557014 0.591335 0.116 Uiso 1 1 calc R U . . .
H23B H 0.571043 0.613524 0.582122 0.116 Uiso 1 1 calc R U . . .
H23C H 0.585914 0.648000 0.611777 0.116 Uiso 1 1 calc R U . . .
C24 C 0.5866(4) 0.8402(17) 0.5750(4) 0.097(6) Uani 1 1 d . U . . .
H24A H 0.579733 0.866025 0.593616 0.145 Uiso 1 1 calc R U . . .
H24B H 0.568850 0.820164 0.563363 0.145 Uiso 1 1 calc R U . . .
H24C H 0.598049 0.904108 0.565925 0.145 Uiso 1 1 calc R U . . .
C25 C 0.7224(3) 0.7737(13) 0.5813(3) 0.049(3) Uani 1 1 d . U . . .
H25 H 0.718767 0.766994 0.560567 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7381(4) 0.6647(17) 0.5897(4) 0.102(6) Uani 1 1 d . U . . .
H26A H 0.741754 0.665904 0.610060 0.153 Uiso 1 1 calc R U . . .
H26B H 0.757562 0.658860 0.579735 0.153 Uiso 1 1 calc R U . . .
H26C H 0.725347 0.596416 0.584931 0.153 Uiso 1 1 calc R U . . .
C27 C 0.7407(3) 0.8821(15) 0.5853(5) 0.091(5) Uani 1 1 d . U . . .
H27A H 0.745383 0.891788 0.605383 0.136 Uiso 1 1 calc R U . . .
H27B H 0.729080 0.950624 0.578698 0.136 Uiso 1 1 calc R U . . .
H27C H 0.759684 0.875767 0.574616 0.136 Uiso 1 1 calc R U . . .
C28 C 0.6659(3) 0.3091(10) 0.5956(2) 0.035(2) Uani 1 1 d . U . . .
C29 C 0.6609(3) 0.1261(12) 0.6121(3) 0.048(3) Uani 1 1 d . U . . .
H29 H 0.655820 0.044540 0.612701 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6749(3) 0.1862(12) 0.6320(3) 0.049(3) Uani 1 1 d . U . . .
H30 H 0.681602 0.157038 0.649701 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6373(3) 0.1684(11) 0.5660(2) 0.043(2) Uani 1 1 d . U . . .
C32 C 0.6521(3) 0.1372(11) 0.5408(3) 0.045(3) Uani 1 1 d . U . . .
C33 C 0.6343(3) 0.1041(14) 0.5179(3) 0.061(3) Uani 1 1 d . U . . .
H33 H 0.644041 0.084321 0.500719 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6026(3) 0.0987(14) 0.5194(3) 0.063(3) Uani 1 1 d . U . . .
C35 C 0.5885(3) 0.1399(16) 0.5439(3) 0.071(4) Uani 1 1 d . U . . .
H35 H 0.567008 0.147801 0.544610 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6058(3) 0.1692(14) 0.5672(3) 0.059(3) Uani 1 1 d . U . . .
C37 C 0.6861(3) 0.1374(15) 0.5393(3) 0.065(4) Uani 1 1 d . U . . .
H37A H 0.694275 0.083264 0.553537 0.098 Uiso 1 1 calc R U . . .
H37B H 0.693690 0.217418 0.542910 0.098 Uiso 1 1 calc R U . . .
H37C H 0.692595 0.111689 0.520556 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5849(4) 0.0629(19) 0.4933(4) 0.105(7) Uani 1 1 d . U . . .
H38A H 0.577965 -0.019035 0.495234 0.158 Uiso 1 1 calc R U . . .
H38B H 0.598040 0.069638 0.476671 0.158 Uiso 1 1 calc R U . . .
H38C H 0.567201 0.114892 0.491038 0.158 Uiso 1 1 calc R U . . .
C39 C 0.5891(3) 0.2116(17) 0.5945(3) 0.085(5) Uani 1 1 d . U . . .
H39A H 0.593794 0.294984 0.597962 0.127 Uiso 1 1 calc R U . . .
H39B H 0.595883 0.164183 0.610610 0.127 Uiso 1 1 calc R U . . .
H39C H 0.567038 0.202172 0.592101 0.127 Uiso 1 1 calc R U . . .
C40 C 0.6908(3) 0.4015(11) 0.6381(2) 0.042(2) Uani 1 1 d . U . . .
H40A H 0.705510 0.445140 0.626216 0.050 Uiso 1 1 calc R U . . .
H40B H 0.701740 0.371392 0.654816 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6654(3) 0.4850(12) 0.6475(2) 0.046(3) Uani 1 1 d . U . . .
H41A H 0.673832 0.550678 0.658814 0.056 Uiso 1 1 calc R U . . .
H41B H 0.654722 0.518507 0.630927 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6196(3) 0.4719(13) 0.6734(2) 0.046(3) Uani 1 1 d . U . . .
C43 C 0.5746(3) 0.4305(15) 0.7039(3) 0.057(3) Uani 1 1 d . U . . .
C44 C 0.5579(3) 0.3389(16) 0.7147(3) 0.064(3) Uani 1 1 d . U . . .
H44 H 0.563557 0.259328 0.711168 0.077 Uiso 1 1 calc R U . . .
C45 C 0.5324(3) 0.3648(17) 0.7309(3) 0.072(4) Uani 1 1 d . U . . .
H45 H 0.521133 0.301319 0.738883 0.086 Uiso 1 1 calc R U . . .
C46 C 0.5229(3) 0.4768(17) 0.7358(3) 0.072(4) Uani 1 1 d . U . . .
C47 C 0.5401(3) 0.5699(17) 0.7254(3) 0.076(4) Uani 1 1 d . U . . .
H47 H 0.534743 0.649731 0.729057 0.091 Uiso 1 1 calc R U . . .
C48 C 0.5664(3) 0.5401(17) 0.7087(3) 0.074(4) Uani 1 1 d . U . . .
H48 H 0.578178 0.602168 0.700780 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4945(4) 0.5107(18) 0.7537(4) 0.080(4) Uani 1 1 d . U . . .
C50 C 0.4781(4) 0.3984(18) 0.7644(4) 0.103(6) Uani 1 1 d . U . . .
H50A H 0.460014 0.421225 0.775259 0.154 Uiso 1 1 calc R U . . .
H50B H 0.491945 0.353254 0.776532 0.154 Uiso 1 1 calc R U . . .
H50C H 0.471943 0.349643 0.748367 0.154 Uiso 1 1 calc R U . . .
C51 C 0.5031(4) 0.5825(19) 0.7796(4) 0.105(6) Uani 1 1 d . U . . .
H51A H 0.516836 0.646666 0.774065 0.158 Uiso 1 1 calc R U . . .
H51B H 0.513285 0.531285 0.793266 0.158 Uiso 1 1 calc R U . . .
H51C H 0.484635 0.615911 0.788052 0.158 Uiso 1 1 calc R U . . .
C52 C 0.4711(3) 0.5716(17) 0.7348(3) 0.082(5) Uani 1 1 d . U . . .
H52A H 0.452558 0.587352 0.745659 0.123 Uiso 1 1 calc R U . . .
H52B H 0.466236 0.520164 0.718835 0.123 Uiso 1 1 calc R U . . .
H52C H 0.479537 0.646230 0.727865 0.123 Uiso 1 1 calc R U . . .
C53 C 0.6679(2) 0.2536(11) 0.8347(2) 0.0317(19) Uani 1 1 d . U . . .
C54 C 0.6662(2) 0.4378(12) 0.8499(2) 0.039(2) Uani 1 1 d . U . . .
H54 H 0.665017 0.521653 0.849909 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6683(2) 0.3697(11) 0.8728(2) 0.040(2) Uani 1 1 d . U . . .
H55 H 0.668968 0.395912 0.891802 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6642(2) 0.4010(11) 0.7984(2) 0.035(2) Uani 1 1 d . U . . .
C57 C 0.6350(2) 0.3991(12) 0.7849(2) 0.041(2) Uani 1 1 d . U . . .
C58 C 0.6341(3) 0.4298(12) 0.7565(3) 0.050(3) Uani 1 1 d . U . . .
H58 H 0.615029 0.430669 0.747091 0.060 Uiso 1 1 calc R U . . .
C59 C 0.6605(3) 0.4594(13) 0.7413(2) 0.050(3) Uani 1 1 d . U . . .
H59 H 0.659148 0.479128 0.721852 0.060 Uiso 1 1 calc R U . . .
C60 C 0.6881(3) 0.4597(12) 0.7547(2) 0.045(3) Uani 1 1 d . U . . .
H60 H 0.705970 0.480497 0.744534 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6905(2) 0.4298(11) 0.7831(2) 0.039(2) Uani 1 1 d . U . . .
C62 C 0.6060(3) 0.3661(14) 0.8005(3) 0.056(3) Uani 1 1 d . U . . .
H62 H 0.611594 0.353724 0.820672 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5834(3) 0.4655(16) 0.7994(4) 0.080(5) Uani 1 1 d . U . . .
H63A H 0.574749 0.470846 0.780458 0.120 Uiso 1 1 calc R U . . .
H63B H 0.593678 0.539914 0.804092 0.120 Uiso 1 1 calc R U . . .
H63C H 0.567121 0.450687 0.813065 0.120 Uiso 1 1 calc R U . . .
C64 C 0.5927(3) 0.2525(15) 0.7899(3) 0.067(4) Uani 1 1 d . U . . .
H64A H 0.588967 0.258675 0.769570 0.101 Uiso 1 1 calc R U . . .
H64B H 0.573423 0.236912 0.799613 0.101 Uiso 1 1 calc R U . . .
H64C H 0.606940 0.187617 0.793505 0.101 Uiso 1 1 calc R U . . .
C65 C 0.7211(2) 0.4304(12) 0.7975(3) 0.044(3) Uani 1 1 d . U . . .
H65 H 0.717861 0.412465 0.817894 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7411(3) 0.3359(16) 0.7854(4) 0.081(5) Uani 1 1 d . U . . .
H66A H 0.731762 0.258504 0.788584 0.121 Uiso 1 1 calc R U . . .
H66B H 0.761107 0.338429 0.794639 0.121 Uiso 1 1 calc R U . . .
H66C H 0.743656 0.349079 0.765157 0.121 Uiso 1 1 calc R U . . .
C67 C 0.7367(3) 0.5527(13) 0.7953(3) 0.062(4) Uani 1 1 d . U . . .
H67A H 0.737295 0.577555 0.775550 0.092 Uiso 1 1 calc R U . . .
H67B H 0.757469 0.547513 0.802694 0.092 Uiso 1 1 calc R U . . .
H67C H 0.725079 0.610550 0.806317 0.092 Uiso 1 1 calc R U . . .
C68 C 0.6697(2) 0.1526(10) 0.8816(2) 0.0323(19) Uani 1 1 d . U . . .
C69 C 0.6973(2) 0.1062(11) 0.8903(2) 0.038(2) Uani 1 1 d . U . . .
C70 C 0.6966(3) 0.0098(11) 0.9080(2) 0.040(2) Uani 1 1 d . U . . .
H70 H 0.715239 -0.022913 0.914524 0.048 Uiso 1 1 calc R U . . .
C71 C 0.6696(3) -0.0400(12) 0.9165(2) 0.045(3) Uani 1 1 d . U . . .
H71 H 0.669524 -0.106834 0.928605 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6419(3) 0.0094(12) 0.9070(2) 0.046(3) Uani 1 1 d . U . . .
H72 H 0.623206 -0.023631 0.913194 0.055 Uiso 1 1 calc R U . . .
C73 C 0.6416(2) 0.1038(12) 0.8892(2) 0.039(2) Uani 1 1 d . U . . .
C74 C 0.7276(2) 0.1615(12) 0.8817(2) 0.039(2) Uani 1 1 d . U . . .
H74 H 0.723999 0.213139 0.864964 0.046 Uiso 1 1 calc R U . . .
C75 C 0.7513(3) 0.0669(14) 0.8735(3) 0.059(4) Uani 1 1 d . U . . .
H75A H 0.770756 0.105250 0.869172 0.089 Uiso 1 1 calc R U . . .
H75B H 0.744117 0.023479 0.856956 0.089 Uiso 1 1 calc R U . . .
H75C H 0.754098 0.011885 0.889256 0.089 Uiso 1 1 calc R U . . .
C76 C 0.7404(3) 0.2377(13) 0.9053(3) 0.052(3) Uani 1 1 d . U . . .
H76A H 0.726587 0.303919 0.908926 0.078 Uiso 1 1 calc R U . . .
H76B H 0.760436 0.268263 0.899760 0.078 Uiso 1 1 calc R U . . .
H76C H 0.742520 0.190087 0.922437 0.078 Uiso 1 1 calc R U . . .
C77 C 0.6114(3) 0.1556(13) 0.8793(3) 0.049(3) Uani 1 1 d . U . . .
H77 H 0.616298 0.221875 0.866152 0.059 Uiso 1 1 calc R U . . .
C78 C 0.5924(3) 0.0662(15) 0.8630(3) 0.077(5) Uani 1 1 d . U . . .
H78A H 0.604669 0.033115 0.847607 0.115 Uiso 1 1 calc R U . . .
H78B H 0.574440 0.105513 0.855140 0.115 Uiso 1 1 calc R U . . .
H78C H 0.585995 0.002564 0.875622 0.115 Uiso 1 1 calc R U . . .
C79 C 0.5935(3) 0.2087(15) 0.9042(3) 0.067(4) Uani 1 1 d . U . . .
H79A H 0.589352 0.146911 0.918125 0.101 Uiso 1 1 calc R U . . .
H79B H 0.574162 0.241129 0.897286 0.101 Uiso 1 1 calc R U . . .
H79C H 0.605470 0.271826 0.912918 0.101 Uiso 1 1 calc R U . . .
C80 C 0.6713(3) -0.0364(14) 0.7846(3) 0.050(3) Uani 1 1 d . U . . .
C81 C 0.6716(3) -0.2218(16) 0.7689(3) 0.069(3) Uani 1 1 d . U . . .
H81 H 0.668337 -0.304611 0.767861 0.082 Uiso 1 1 calc R U . . .
C82 C 0.6862(4) -0.1542(16) 0.7500(3) 0.069(3) Uani 1 1 d . U . . .
H82 H 0.695037 -0.181002 0.732946 0.083 Uiso 1 1 calc R U . . .
C83 C 0.6440(3) -0.1808(14) 0.8135(3) 0.059(3) Uani 1 1 d . U . . .
C84 C 0.6554(3) -0.2023(14) 0.8409(3) 0.059(3) Uani 1 1 d . U . . .
C85 C 0.6373(4) -0.2359(14) 0.8614(3) 0.069(4) Uani 1 1 d . U . . .
H85 H 0.645972 -0.247834 0.879564 0.083 Uiso 1 1 calc R U . . .
C86 C 0.6065(4) -0.2547(17) 0.8581(4) 0.084(4) Uani 1 1 d . U . . .
C87 C 0.5946(4) -0.2328(17) 0.8311(4) 0.090(5) Uani 1 1 d . U . . .
H87 H 0.573372 -0.242825 0.828029 0.108 Uiso 1 1 calc R U . . .
C88 C 0.6121(4) -0.1984(16) 0.8095(4) 0.073(4) Uani 1 1 d . U . . .
C89 C 0.6894(3) -0.1819(14) 0.8454(3) 0.064(4) Uani 1 1 d . U . . .
H89A H 0.694003 -0.097683 0.843176 0.096 Uiso 1 1 calc R U . . .
H89B H 0.700997 -0.227468 0.831475 0.096 Uiso 1 1 calc R U . . .
H89C H 0.695093 -0.207465 0.864392 0.096 Uiso 1 1 calc R U . . .
C90 C 0.5865(4) -0.2947(18) 0.8820(4) 0.114(7) Uani 1 1 d . U . . .
H90A H 0.589753 -0.243490 0.898374 0.172 Uiso 1 1 calc R U . . .
H90B H 0.591531 -0.376394 0.886995 0.172 Uiso 1 1 calc R U . . .
H90C H 0.565066 -0.290303 0.876230 0.172 Uiso 1 1 calc R U . . .
C91 C 0.5989(4) -0.1741(19) 0.7799(4) 0.103(6) Uani 1 1 d . U . . .
H91A H 0.607274 -0.231019 0.766448 0.154 Uiso 1 1 calc R U . . .
H91B H 0.604258 -0.093755 0.774029 0.154 Uiso 1 1 calc R U . . .
H91C H 0.576634 -0.181953 0.780463 0.154 Uiso 1 1 calc R U . . .
C92 C 0.6963(3) 0.0613(15) 0.7436(3) 0.065(3) Uani 1 1 d . U . . .
H92A H 0.711124 0.035536 0.729185 0.079 Uiso 1 1 calc R U . . .
H92B H 0.706616 0.117739 0.756342 0.079 Uiso 1 1 calc R U . . .
C93 C 0.6700(3) 0.1216(15) 0.7295(3) 0.064(3) Uani 1 1 d . U . . .
H93A H 0.655965 0.155418 0.743733 0.077 Uiso 1 1 calc R U . . .
H93B H 0.677302 0.186265 0.717204 0.077 Uiso 1 1 calc R U . . .
C94 C 0.6271(3) 0.0604(15) 0.7018(3) 0.055(3) Uani 1 1 d . U . . .
C95 C 0.5859(3) -0.0424(15) 0.6767(3) 0.052(3) Uani 1 1 d . U . . .
C96 C 0.5737(3) -0.1481(15) 0.6730(3) 0.064(3) Uani 1 1 d . U . . .
H96 H 0.584232 -0.213409 0.680985 0.077 Uiso 1 1 calc R U . . .
C97 C 0.5469(3) -0.1723(17) 0.6586(3) 0.070(4) Uani 1 1 d . U . . .
H97 H 0.539846 -0.251040 0.656125 0.084 Uiso 1 1 calc R U . . .
C98 C 0.5312(4) -0.0797(17) 0.6484(4) 0.075(4) Uani 1 1 d . U . . .
C99 C 0.5428(3) 0.0351(17) 0.6513(4) 0.075(4) Uani 1 1 d . U . . .
H99 H 0.532034 0.100945 0.643814 0.090 Uiso 1 1 calc R U . . .
C100 C 0.5703(3) 0.0503(16) 0.6653(3) 0.066(3) Uani 1 1 d . U . . .
H100 H 0.578477 0.127598 0.667083 0.079 Uiso 1 1 calc R U . . .
C101 C 0.5010(5) -0.095(2) 0.6330(5) 0.105(5) Uani 1 1 d . U . . .
C102 C 0.4814(5) -0.192(2) 0.6528(5) 0.147(8) Uani 1 1 d . U . . .
H10A H 0.477247 -0.157099 0.671320 0.220 Uiso 1 1 calc R U . . .
H10B H 0.493351 -0.264261 0.655145 0.220 Uiso 1 1 calc R U . . .
H10C H 0.462072 -0.210699 0.643466 0.220 Uiso 1 1 calc R U . . .
C103 C 0.5041(4) -0.170(2) 0.6073(4) 0.136(7) Uani 1 1 d . U . . .
H10D H 0.485586 -0.217997 0.604961 0.203 Uiso 1 1 calc R U . . .
H10E H 0.521695 -0.222829 0.609405 0.203 Uiso 1 1 calc R U . . .
H10F H 0.506898 -0.119990 0.590757 0.203 Uiso 1 1 calc R U . . .
C104 C 0.4792(5) -0.001(2) 0.6357(6) 0.147(8) Uani 1 1 d . U . . .
H10G H 0.484148 0.062020 0.622417 0.221 Uiso 1 1 calc R U . . .
H10H H 0.479679 0.029919 0.654981 0.221 Uiso 1 1 calc R U . . .
H10I H 0.458758 -0.031777 0.631626 0.221 Uiso 1 1 calc R U . . .
N1 N 0.6697(2) 0.5933(10) 0.51634(17) 0.0389(19) Uani 1 1 d . U . . .
N2 N 0.6664(2) 0.7070(10) 0.5529(2) 0.045(2) Uani 1 1 d . U . . .
N3 N 0.6549(2) 0.2026(9) 0.5906(2) 0.042(2) Uani 1 1 d . U . . .
N4 N 0.6781(2) 0.3008(10) 0.62189(18) 0.041(2) Uani 1 1 d . U . . .
N5 N 0.6021(2) 0.3974(11) 0.6888(2) 0.051(2) Uani 1 1 d . U . . .
H5N H 0.607794 0.323014 0.689650 0.061 Uiso 1 1 calc R U . . .
N6 N 0.66592(18) 0.3696(9) 0.82698(18) 0.0353(18) Uani 1 1 d . U . . .
N7 N 0.66944(19) 0.2536(9) 0.86363(16) 0.0326(18) Uani 1 1 d . U . . .
N8 N 0.6622(3) -0.1451(12) 0.7906(2) 0.058(3) Uani 1 1 d . U . . .
N9 N 0.6861(2) -0.0399(12) 0.7596(2) 0.055(2) Uani 1 1 d . U . . .
N10 N 0.6137(2) -0.0361(11) 0.6912(2) 0.054(3) Uani 1 1 d . U . . .
H10N H 0.623426 -0.103309 0.693551 0.065 Uiso 1 1 calc R U . . .
O1 O 0.64441(17) 0.4125(8) 0.66452(16) 0.046(2) Uani 1 1 d . U . . .
O2 O 0.6145(2) 0.5755(9) 0.66816(19) 0.059(2) Uani 1 1 d . U . . .
O3 O 0.65469(19) 0.0335(9) 0.71318(18) 0.057(2) Uani 1 1 d . U . . .
O4 O 0.6176(2) 0.1606(10) 0.7018(2) 0.061(2) Uani 1 1 d . U . . .
O5 O 0.6411(3) 0.7396(14) 0.7020(2) 0.083(4) Uani 1 1 d G U . . .
H5OA H 0.659776 0.752756 0.699938 0.125 Uiso 1 1 d G U . . .
H5OB H 0.634386 0.712944 0.686698 0.125 Uiso 1 1 d G U . . .
F1 F 0.69751(18) 1.0211(8) 0.43589(15) 0.065(2) Uani 1 1 d . U . . .
F2 F 0.64675(18) 0.8203(8) 0.44408(17) 0.065(2) Uani 1 1 d . U . . .
F3 F 0.69719(17) 0.8210(8) 0.44491(14) 0.060(2) Uani 1 1 d . U . . .
F4 F 0.67325(17) 0.8940(7) 0.40685(13) 0.059(2) Uani 1 1 d . U . . .
F5 F 0.64644(19) 1.0182(8) 0.43514(16) 0.066(2) Uani 1 1 d . U . . .
F6 F 0.67158(18) 0.9449(7) 0.47335(14) 0.061(2) Uani 1 1 d . U . . .
F7 F 0.7314(2) 0.6056(11) 0.6608(2) 0.099(3) Uani 1 1 d . U . . .
F8 F 0.7471(3) 0.7134(14) 0.7192(2) 0.151(5) Uani 1 1 d . U . . .
F9 F 0.7439(4) 0.7854(13) 0.6717(4) 0.182(6) Uani 1 1 d . U . . .
F10 F 0.7058(2) 0.6907(15) 0.6941(2) 0.153(5) Uani 1 1 d . U . . .
F11 F 0.7385(3) 0.5454(13) 0.7044(3) 0.147(5) Uani 1 1 d . U . . .
F12 F 0.7747(2) 0.6439(12) 0.68424(19) 0.108(4) Uani 1 1 d . U . . .
P1 P 0.67222(8) 0.9210(3) 0.44014(6) 0.0423(7) Uani 1 1 d . U . . .
P2 P 0.74045(10) 0.6697(5) 0.68919(9) 0.0736(13) Uani 1 1 d . U . . .
Au1 Au 0.66593(2) 0.45315(5) 0.57052(2) 0.03410(12) Uani 1 1 d . U . . .
Au2 Au 0.66833(2) 0.10652(5) 0.81013(2) 0.03564(13) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.327(15) . ?
C1 N1 1.373(12) . ?
C1 Au1 2.003(10) . ?
C2 C3 1.366(17) . ?
C2 N1 1.398(15) . ?
C2 H2 0.9500 . ?
C3 N2 1.444(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(16) . ?
C4 C9 1.400(15) . ?
C4 N1 1.414(16) . ?
C5 C6 1.416(18) . ?
C5 C10 1.548(16) . ?
C6 C7 1.382(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(18) . ?
C8 H8 0.9500 . ?
C9 C13 1.475(15) . ?
C10 C12 1.521(18) . ?
C10 C11 1.546(17) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.537(18) . ?
C13 C15 1.549(16) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.377(17) . ?
C16 C17 1.407(16) . ?
C16 N2 1.466(15) . ?
C17 C18 1.423(17) . ?
C17 C22 1.468(18) . ?
C18 C19 1.355(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.345(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(17) . ?
C20 H20 0.9500 . ?
C21 C25 1.514(16) . ?
C22 C24 1.54(2) . ?
C22 C23 1.534(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.468(19) . ?
C25 C27 1.477(18) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.320(14) . ?
C28 N4 1.361(13) . ?
C28 Au1 2.019(10) . ?
C29 C30 1.316(17) . ?
C29 N3 1.367(14) . ?
C29 H29 0.9500 . ?
C30 N4 1.390(15) . ?
C30 H30 0.9500 . ?
C31 C36 1.384(17) . ?
C31 C32 1.406(16) . ?
C31 N3 1.452(15) . ?
C32 C33 1.389(18) . ?
C32 C37 1.495(17) . ?
C33 C34 1.394(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(2) . ?
C34 C38 1.52(2) . ?
C35 C36 1.382(19) . ?
C35 H35 0.9500 . ?
C36 C39 1.565(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.483(15) . ?
C40 C41 1.527(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.477(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.219(16) . ?
C42 O1 1.349(14) . ?
C42 N5 1.354(15) . ?
C43 C48 1.31(2) . ?
C43 C44 1.37(2) . ?
C43 N5 1.451(15) . ?
C44 C45 1.390(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.35(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(2) . ?
C46 C49 1.56(2) . ?
C47 C48 1.441(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C51 1.52(2) . ?
C49 C52 1.53(2) . ?
C49 C50 1.55(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N6 1.365(15) . ?
C53 N7 1.377(12) . ?
C53 Au2 2.032(11) . ?
C54 N6 1.334(14) . ?
C54 C55 1.337(15) . ?
C54 H54 0.9500 . ?
C55 N7 1.385(15) . ?
C55 H55 0.9500 . ?
C56 N6 1.403(13) . ?
C56 C61 1.404(14) . ?
C56 C57 1.433(14) . ?
C57 C58 1.395(15) . ?
C57 C62 1.515(15) . ?
C58 C59 1.405(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(15) . ?
C60 H60 0.9500 . ?
C61 C65 1.511(14) . ?
C62 C64 1.500(19) . ?
C62 C63 1.502(19) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.498(18) . ?
C65 C67 1.547(17) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.380(14) . ?
C68 C73 1.401(14) . ?
C68 N7 1.428(14) . ?
C69 C70 1.378(16) . ?
C69 C74 1.528(14) . ?
C70 C71 1.373(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.410(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.363(16) . ?
C72 H72 0.9500 . ?
C73 C77 1.521(15) . ?
C74 C76 1.522(16) . ?
C74 C75 1.542(16) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.524(18) . ?
C77 C79 1.541(17) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 N8 1.324(18) . ?
C80 N9 1.356(16) . ?
C80 Au2 2.024(14) . ?
C81 C82 1.34(2) . ?
C81 N8 1.410(17) . ?
C81 H81 0.9500 . ?
C82 N9 1.371(19) . ?
C82 H82 0.9500 . ?
C83 N8 1.406(18) . ?
C83 C84 1.415(18) . ?
C83 C88 1.430(19) . ?
C84 C85 1.315(19) . ?
C84 C89 1.526(18) . ?
C85 C86 1.38(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.41(2) . ?
C86 C90 1.50(2) . ?
C87 C88 1.34(2) . ?
C87 H87 0.9500 . ?
C88 C91 1.54(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 N9 1.446(18) . ?
C92 C93 1.500(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O3 1.430(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O4 1.208(17) . ?
C94 N10 1.340(18) . ?
C94 O3 1.360(15) . ?
C95 C96 1.32(2) . ?
C95 C100 1.364(19) . ?
C95 N10 1.403(15) . ?
C96 C97 1.390(19) . ?
C96 H96 0.9500 . ?
C97 C98 1.34(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.40(2) . ?
C98 C101 1.52(2) . ?
C99 C100 1.391(19) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C104 1.44(3) . ?
C101 C103 1.50(3) . ?
C101 C102 1.68(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
N5 H5N 0.8800 . ?
N10 H10N 0.8800 . ?
O5 H5OA 0.8385 . ?
O5 H5OB 0.8413 . ?
F1 P1 1.600(8) . ?
F2 P1 1.607(8) . ?
F3 P1 1.592(8) . ?
F4 P1 1.610(7) . ?
F5 P1 1.596(8) . ?
F6 P1 1.600(7) . ?
F7 P2 1.579(10) . ?
F8 P2 1.536(11) . ?
F9 P2 1.557(15) . ?
F10 P2 1.556(11) . ?
F11 P2 1.584(13) . ?
F12 P2 1.549(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 106.8(10) . . ?
N2 C1 Au1 126.8(8) . . ?
N1 C1 Au1 126.5(9) . . ?
C3 C2 N1 108.2(10) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 104.5(11) . . ?
C2 C3 H3 127.7 . . ?
N2 C3 H3 127.7 . . ?
C5 C4 C9 124.6(12) . . ?
C5 C4 N1 117.2(11) . . ?
C9 C4 N1 118.2(10) . . ?
C4 C5 C6 117.4(12) . . ?
C4 C5 C10 122.7(13) . . ?
C6 C5 C10 119.9(12) . . ?
C7 C6 C5 118.2(11) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 123.3(13) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 120.0(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 116.5(11) . . ?
C8 C9 C13 120.5(12) . . ?
C4 C9 C13 123.0(12) . . ?
C12 C10 C11 110.9(12) . . ?
C12 C10 C5 111.4(12) . . ?
C11 C10 C5 110.3(11) . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C5 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 114.6(12) . . ?
C9 C13 C15 110.6(10) . . ?
C14 C13 C15 107.0(11) . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 126.3(12) . . ?
C21 C16 N2 117.2(11) . . ?
C17 C16 N2 116.5(12) . . ?
C16 C17 C18 112.5(12) . . ?
C16 C17 C22 123.7(12) . . ?
C18 C17 C22 123.8(12) . . ?
C19 C18 C17 123.2(12) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C20 C19 C18 120.5(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.9(14) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 115.5(12) . . ?
C16 C21 C25 124.4(11) . . ?
C20 C21 C25 120.1(12) . . ?
C17 C22 C24 111.0(14) . . ?
C17 C22 C23 110.9(13) . . ?
C24 C22 C23 111.7(12) . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
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 C27 114.2(13) . . ?
C26 C25 C21 111.3(12) . . ?
C27 C25 C21 112.2(13) . . ?
C26 C25 H25 106.2 . . ?
C27 C25 H25 106.2 . . ?
C21 C25 H25 106.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 104.3(10) . . ?
N3 C28 Au1 129.1(8) . . ?
N4 C28 Au1 126.6(9) . . ?
C30 C29 N3 107.4(12) . . ?
C30 C29 H29 126.3 . . ?
N3 C29 H29 126.3 . . ?
C29 C30 N4 106.4(11) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
C36 C31 C32 119.9(12) . . ?
C36 C31 N3 119.7(11) . . ?
C32 C31 N3 120.4(11) . . ?
C33 C32 C31 118.2(12) . . ?
C33 C32 C37 121.7(12) . . ?
C31 C32 C37 120.0(12) . . ?
C32 C33 C34 122.4(13) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 117.8(14) . . ?
C33 C34 C38 118.9(15) . . ?
C35 C34 C38 122.9(15) . . ?
C36 C35 C34 120.3(14) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C31 C36 C35 120.9(13) . . ?
C31 C36 C39 120.5(13) . . ?
C35 C36 C39 118.5(13) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 110.8(9) . . ?
N4 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
O1 C41 C40 105.7(10) . . ?
O1 C41 H41A 110.6 . . ?
C40 C41 H41A 110.6 . . ?
O1 C41 H41B 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
O2 C42 O1 124.3(12) . . ?
O2 C42 N5 127.3(12) . . ?
O1 C42 N5 108.4(12) . . ?
C48 C43 C44 120.1(15) . . ?
C48 C43 N5 123.9(15) . . ?
C44 C43 N5 115.9(14) . . ?
C43 C44 C45 118.7(17) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 122.7(18) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 118.8(15) . . ?
C45 C46 C49 124.9(17) . . ?
C47 C46 C49 116.3(17) . . ?
C46 C47 C48 117.1(17) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 H47 121.5 . . ?
C43 C48 C47 122.5(18) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C51 C49 C52 113.5(16) . . ?
C51 C49 C50 106.7(15) . . ?
C52 C49 C50 104.6(15) . . ?
C51 C49 C46 112.0(15) . . ?
C52 C49 C46 109.3(13) . . ?
C50 C49 C46 110.5(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 N7 105.7(10) . . ?
N6 C53 Au2 129.5(7) . . ?
N7 C53 Au2 124.9(9) . . ?
N6 C54 C55 109.2(11) . . ?
N6 C54 H54 125.4 . . ?
C55 C54 H54 125.4 . . ?
C54 C55 N7 107.1(10) . . ?
C54 C55 H55 126.5 . . ?
N7 C55 H55 126.5 . . ?
N6 C56 C61 121.0(10) . . ?
N6 C56 C57 118.5(9) . . ?
C61 C56 C57 120.4(10) . . ?
C58 C57 C56 116.9(10) . . ?
C58 C57 C62 120.6(10) . . ?
C56 C57 C62 122.4(10) . . ?
C57 C58 C59 122.4(11) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 119.3(11) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 121.0(11) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C56 119.9(10) . . ?
C60 C61 C65 120.1(10) . . ?
C56 C61 C65 119.9(10) . . ?
C64 C62 C63 111.9(12) . . ?
C64 C62 C57 112.1(12) . . ?
C63 C62 C57 110.7(12) . . ?
C64 C62 H62 107.3 . . ?
C63 C62 H62 107.3 . . ?
C57 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C61 110.3(11) . . ?
C66 C65 C67 110.8(11) . . ?
C61 C65 C67 111.5(11) . . ?
C66 C65 H65 108.0 . . ?
C61 C65 H65 108.0 . . ?
C67 C65 H65 108.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 123.1(11) . . ?
C69 C68 N7 119.4(10) . . ?
C73 C68 N7 117.4(10) . . ?
C70 C69 C68 117.7(11) . . ?
C70 C69 C74 120.4(10) . . ?
C68 C69 C74 121.9(11) . . ?
C71 C70 C69 121.5(11) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C70 C71 C72 119.1(12) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
C73 C72 C71 121.3(12) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C68 117.2(11) . . ?
C72 C73 C77 120.2(11) . . ?
C68 C73 C77 122.5(11) . . ?
C76 C74 C69 111.0(9) . . ?
C76 C74 C75 109.3(9) . . ?
C69 C74 C75 111.8(11) . . ?
C76 C74 H74 108.2 . . ?
C69 C74 H74 108.2 . . ?
C75 C74 H74 108.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C78 112.1(12) . . ?
C73 C77 C79 111.2(10) . . ?
C78 C77 C79 111.7(11) . . ?
C73 C77 H77 107.2 . . ?
C78 C77 H77 107.2 . . ?
C79 C77 H77 107.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N8 C80 N9 107.7(13) . . ?
N8 C80 Au2 126.6(10) . . ?
N9 C80 Au2 125.4(12) . . ?
C82 C81 N8 106.1(15) . . ?
C82 C81 H81 126.9 . . ?
N8 C81 H81 126.9 . . ?
C81 C82 N9 108.4(14) . . ?
C81 C82 H82 125.8 . . ?
N9 C82 H82 125.8 . . ?
N8 C83 C84 124.1(13) . . ?
N8 C83 C88 119.5(13) . . ?
C84 C83 C88 116.4(15) . . ?
C85 C84 C83 121.3(15) . . ?
C85 C84 C89 122.0(13) . . ?
C83 C84 C89 116.7(13) . . ?
C84 C85 C86 123.6(16) . . ?
C84 C85 H85 118.2 . . ?
C86 C85 H85 118.2 . . ?
C85 C86 C87 116.0(17) . . ?
C85 C86 C90 122.3(18) . . ?
C87 C86 C90 121.7(17) . . ?
C88 C87 C86 122.6(17) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C87 C88 C83 120.0(16) . . ?
C87 C88 C91 122.2(16) . . ?
C83 C88 C91 117.7(16) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N9 C92 C93 110.9(12) . . ?
N9 C92 H92A 109.5 . . ?
C93 C92 H92A 109.5 . . ?
N9 C92 H92B 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 108.0 . . ?
O3 C93 C92 106.6(13) . . ?
O3 C93 H93A 110.4 . . ?
C92 C93 H93A 110.4 . . ?
O3 C93 H93B 110.4 . . ?
C92 C93 H93B 110.4 . . ?
H93A C93 H93B 108.6 . . ?
O4 C94 N10 127.8(14) . . ?
O4 C94 O3 121.1(15) . . ?
N10 C94 O3 111.1(14) . . ?
C96 C95 C100 116.2(14) . . ?
C96 C95 N10 117.5(15) . . ?
C100 C95 N10 126.2(15) . . ?
C95 C96 C97 125.9(17) . . ?
C95 C96 H96 117.1 . . ?
C97 C96 H96 117.1 . . ?
C98 C97 C96 117.2(18) . . ?
C98 C97 H97 121.4 . . ?
C96 C97 H97 121.4 . . ?
C97 C98 C99 120.3(16) . . ?
C97 C98 C101 121.9(19) . . ?
C99 C98 C101 117.7(18) . . ?
C100 C99 C98 118.3(18) . . ?
C100 C99 H99 120.8 . . ?
C98 C99 H99 120.8 . . ?
C95 C100 C99 122.0(17) . . ?
C95 C100 H100 119.0 . . ?
C99 C100 H100 119.0 . . ?
C104 C101 C103 124(2) . . ?
C104 C101 C98 117(2) . . ?
C103 C101 C98 112.2(18) . . ?
C104 C101 C102 95.1(18) . . ?
C103 C101 C102 97.4(19) . . ?
C98 C101 C102 104.7(18) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C1 N1 C2 109.5(10) . . ?
C1 N1 C4 126.4(10) . . ?
C2 N1 C4 123.8(9) . . ?
C1 N2 C3 111.0(10) . . ?
C1 N2 C16 126.4(11) . . ?
C3 N2 C16 122.6(11) . . ?
C28 N3 C29 111.9(10) . . ?
C28 N3 C31 125.7(10) . . ?
C29 N3 C31 122.3(11) . . ?
C28 N4 C30 109.9(11) . . ?
C28 N4 C40 124.7(10) . . ?
C30 N4 C40 125.2(10) . . ?
C42 N5 C43 125.2(13) . . ?
C42 N5 H5N 117.4 . . ?
C43 N5 H5N 117.4 . . ?
C54 N6 C53 109.8(9) . . ?
C54 N6 C56 129.8(11) . . ?
C53 N6 C56 120.4(10) . . ?
C53 N7 C55 108.2(10) . . ?
C53 N7 C68 126.8(10) . . ?
C55 N7 C68 124.8(8) . . ?
C80 N8 C83 127.1(13) . . ?
C80 N8 C81 109.1(13) . . ?
C83 N8 C81 123.7(14) . . ?
C80 N9 C82 108.6(14) . . ?
C80 N9 C92 125.8(13) . . ?
C82 N9 C92 125.0(12) . . ?
C94 N10 C95 127.5(14) . . ?
C94 N10 H10N 116.2 . . ?
C95 N10 H10N 116.2 . . ?
C42 O1 C41 113.5(10) . . ?
C94 O3 C93 118.5(12) . . ?
H5OA O5 H5OB 107.7 . . ?
F3 P1 F5 178.3(5) . . ?
F3 P1 F6 89.6(4) . . ?
F5 P1 F6 91.0(4) . . ?
F3 P1 F1 92.5(5) . . ?
F5 P1 F1 89.1(5) . . ?
F6 P1 F1 90.9(4) . . ?
F3 P1 F2 87.6(5) . . ?
F5 P1 F2 90.7(5) . . ?
F6 P1 F2 89.6(4) . . ?
F1 P1 F2 179.4(5) . . ?
F3 P1 F4 89.2(4) . . ?
F5 P1 F4 90.3(4) . . ?
F6 P1 F4 178.7(5) . . ?
F1 P1 F4 89.5(4) . . ?
F2 P1 F4 90.0(4) . . ?
F8 P2 F12 91.0(6) . . ?
F8 P2 F10 89.9(7) . . ?
F12 P2 F10 177.9(10) . . ?
F8 P2 F9 101.8(10) . . ?
F12 P2 F9 89.1(8) . . ?
F10 P2 F9 92.6(9) . . ?
F8 P2 F11 82.7(8) . . ?
F12 P2 F11 87.3(7) . . ?
F10 P2 F11 90.9(9) . . ?
F9 P2 F11 174.3(10) . . ?
F8 P2 F7 170.3(9) . . ?
F12 P2 F7 91.5(6) . . ?
F10 P2 F7 87.3(6) . . ?
F9 P2 F7 87.5(8) . . ?
F11 P2 F7 88.1(8) . . ?
C1 Au1 C28 177.6(4) . . ?
C80 Au2 C53 176.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.1(13) . . . . ?
C9 C4 C5 C6 0.3(19) . . . . ?
N1 C4 C5 C6 -178.4(10) . . . . ?
C9 C4 C5 C10 180.0(11) . . . . ?
N1 C4 C5 C10 1.2(18) . . . . ?
C4 C5 C6 C7 -0.6(18) . . . . ?
C10 C5 C6 C7 179.8(11) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 0.1(18) . . . . ?
C7 C8 C9 C13 179.4(12) . . . . ?
C5 C4 C9 C8 0.0(18) . . . . ?
N1 C4 C9 C8 178.7(10) . . . . ?
C5 C4 C9 C13 -179.4(12) . . . . ?
N1 C4 C9 C13 -0.7(17) . . . . ?
C4 C5 C10 C12 -119.7(15) . . . . ?
C6 C5 C10 C12 59.9(16) . . . . ?
C4 C5 C10 C11 116.7(15) . . . . ?
C6 C5 C10 C11 -63.7(17) . . . . ?
C8 C9 C13 C14 -37.1(17) . . . . ?
C4 C9 C13 C14 142.2(13) . . . . ?
C8 C9 C13 C15 84.0(15) . . . . ?
C4 C9 C13 C15 -96.7(14) . . . . ?
C21 C16 C17 C18 -4(2) . . . . ?
N2 C16 C17 C18 177.4(11) . . . . ?
C21 C16 C17 C22 176.9(14) . . . . ?
N2 C16 C17 C22 -2(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C22 C17 C18 C19 179.0(15) . . . . ?
C17 C18 C19 C20 4(2) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C17 C16 C21 C20 4(2) . . . . ?
N2 C16 C21 C20 -176.7(12) . . . . ?
C17 C16 C21 C25 -179.0(14) . . . . ?
N2 C16 C21 C25 0(2) . . . . ?
C19 C20 C21 C16 -1(2) . . . . ?
C19 C20 C21 C25 -177.8(14) . . . . ?
C16 C17 C22 C24 -117.4(16) . . . . ?
C18 C17 C22 C24 63.1(19) . . . . ?
C16 C17 C22 C23 117.9(15) . . . . ?
C18 C17 C22 C23 -61.7(19) . . . . ?
C16 C21 C25 C26 -97.7(17) . . . . ?
C20 C21 C25 C26 78.9(19) . . . . ?
C16 C21 C25 C27 133.0(16) . . . . ?
C20 C21 C25 C27 -50.4(19) . . . . ?
N3 C29 C30 N4 -1.4(15) . . . . ?
C36 C31 C32 C33 -2(2) . . . . ?
N3 C31 C32 C33 179.4(12) . . . . ?
C36 C31 C32 C37 179.4(14) . . . . ?
N3 C31 C32 C37 1(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C37 C32 C33 C34 177.2(15) . . . . ?
C32 C33 C34 C35 7(3) . . . . ?
C32 C33 C34 C38 179.3(15) . . . . ?
C33 C34 C35 C36 -9(3) . . . . ?
C38 C34 C35 C36 178.8(17) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
N3 C31 C36 C35 178.3(14) . . . . ?
C32 C31 C36 C39 -176.0(14) . . . . ?
N3 C31 C36 C39 2(2) . . . . ?
C34 C35 C36 C31 6(3) . . . . ?
C34 C35 C36 C39 -178.3(15) . . . . ?
N4 C40 C41 O1 58.3(11) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
N5 C43 C44 C45 176.0(12) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 C47 -3(3) . . . . ?
C44 C45 C46 C49 179.8(14) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C49 C46 C47 C48 -179.8(14) . . . . ?
C44 C43 C48 C47 1(2) . . . . ?
N5 C43 C48 C47 -175.7(13) . . . . ?
C46 C47 C48 C43 -2(2) . . . . ?
C45 C46 C49 C51 117(2) . . . . ?
C47 C46 C49 C51 -60(2) . . . . ?
C45 C46 C49 C52 -116(2) . . . . ?
C47 C46 C49 C52 67(2) . . . . ?
C45 C46 C49 C50 -2(2) . . . . ?
C47 C46 C49 C50 -178.6(15) . . . . ?
N6 C54 C55 N7 0.0(13) . . . . ?
N6 C56 C57 C58 -179.4(12) . . . . ?
C61 C56 C57 C58 -2(2) . . . . ?
N6 C56 C57 C62 1(2) . . . . ?
C61 C56 C57 C62 178.7(13) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C62 C57 C58 C59 -179.1(14) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C56 -1(2) . . . . ?
C59 C60 C61 C65 179.9(13) . . . . ?
N6 C56 C61 C60 179.4(12) . . . . ?
C57 C56 C61 C60 2(2) . . . . ?
N6 C56 C61 C65 -2(2) . . . . ?
C57 C56 C61 C65 -179.5(12) . . . . ?
C58 C57 C62 C64 66.8(18) . . . . ?
C56 C57 C62 C64 -113.4(14) . . . . ?
C58 C57 C62 C63 -58.9(19) . . . . ?
C56 C57 C62 C63 120.9(15) . . . . ?
C60 C61 C65 C66 -66.2(17) . . . . ?
C56 C61 C65 C66 114.9(14) . . . . ?
C60 C61 C65 C67 57.3(17) . . . . ?
C56 C61 C65 C67 -121.6(13) . . . . ?
C73 C68 C69 C70 -2.5(17) . . . . ?
N7 C68 C69 C70 179.0(10) . . . . ?
C73 C68 C69 C74 180.0(10) . . . . ?
N7 C68 C69 C74 1.4(16) . . . . ?
C68 C69 C70 C71 1.0(18) . . . . ?
C74 C69 C70 C71 178.6(11) . . . . ?
C69 C70 C71 C72 -0.6(19) . . . . ?
C70 C71 C72 C73 1.4(19) . . . . ?
C71 C72 C73 C68 -2.7(18) . . . . ?
C71 C72 C73 C77 -179.8(12) . . . . ?
C69 C68 C73 C72 3.3(17) . . . . ?
N7 C68 C73 C72 -178.1(10) . . . . ?
C69 C68 C73 C77 -179.7(11) . . . . ?
N7 C68 C73 C77 -1.1(16) . . . . ?
C70 C69 C74 C76 -77.5(15) . . . . ?
C68 C69 C74 C76 100.0(13) . . . . ?
C70 C69 C74 C75 44.8(15) . . . . ?
C68 C69 C74 C75 -137.7(11) . . . . ?
C72 C73 C77 C78 -61.2(16) . . . . ?
C68 C73 C77 C78 121.9(13) . . . . ?
C72 C73 C77 C79 64.6(17) . . . . ?
C68 C73 C77 C79 -112.4(13) . . . . ?
N8 C81 C82 N9 0.5(16) . . . . ?
N8 C83 C84 C85 -179.8(16) . . . . ?
C88 C83 C84 C85 0(3) . . . . ?
N8 C83 C84 C89 2(2) . . . . ?
C88 C83 C84 C89 -179.1(15) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C89 C84 C85 C86 179.7(17) . . . . ?
C84 C85 C86 C87 -2(3) . . . . ?
C84 C85 C86 C90 179.1(18) . . . . ?
C85 C86 C87 C88 2(3) . . . . ?
C90 C86 C87 C88 -179.2(19) . . . . ?
C86 C87 C88 C83 -1(3) . . . . ?
C86 C87 C88 C91 -179.7(19) . . . . ?
N8 C83 C88 C87 179.8(17) . . . . ?
C84 C83 C88 C87 0(3) . . . . ?
N8 C83 C88 C91 -1(3) . . . . ?
C84 C83 C88 C91 179.2(16) . . . . ?
N9 C92 C93 O3 -54.8(14) . . . . ?
C100 C95 C96 C97 0(2) . . . . ?
N10 C95 C96 C97 -178.1(13) . . . . ?
C95 C96 C97 C98 -3(2) . . . . ?
C96 C97 C98 C99 3(3) . . . . ?
C96 C97 C98 C101 -178.1(16) . . . . ?
C97 C98 C99 C100 -1(3) . . . . ?
C101 C98 C99 C100 179.8(16) . . . . ?
C96 C95 C100 C99 2(2) . . . . ?
N10 C95 C100 C99 179.9(13) . . . . ?
C98 C99 C100 C95 -1(2) . . . . ?
C97 C98 C101 C104 149(2) . . . . ?
C99 C98 C101 C104 -32(3) . . . . ?
C97 C98 C101 C103 -60(3) . . . . ?
C99 C98 C101 C103 119(2) . . . . ?
C97 C98 C101 C102 45(2) . . . . ?
C99 C98 C101 C102 -136.2(18) . . . . ?
N2 C1 N1 C2 -0.1(13) . . . . ?
Au1 C1 N1 C2 178.1(7) . . . . ?
N2 C1 N1 C4 -173.6(10) . . . . ?
Au1 C1 N1 C4 4.6(15) . . . . ?
C3 C2 N1 C1 0.1(13) . . . . ?
C3 C2 N1 C4 173.9(10) . . . . ?
C5 C4 N1 C1 86.1(14) . . . . ?
C9 C4 N1 C1 -92.7(14) . . . . ?
C5 C4 N1 C2 -86.6(14) . . . . ?
C9 C4 N1 C2 94.6(14) . . . . ?
N1 C1 N2 C3 0.0(13) . . . . ?
Au1 C1 N2 C3 -178.2(7) . . . . ?
N1 C1 N2 C16 -179.4(10) . . . . ?
Au1 C1 N2 C16 2.4(17) . . . . ?
C2 C3 N2 C1 0.1(13) . . . . ?
C2 C3 N2 C16 179.6(11) . . . . ?
C21 C16 N2 C1 94.8(16) . . . . ?
C17 C16 N2 C1 -86.0(16) . . . . ?
C21 C16 N2 C3 -84.6(16) . . . . ?
C17 C16 N2 C3 94.6(15) . . . . ?
N4 C28 N3 C29 -2.7(14) . . . . ?
Au1 C28 N3 C29 176.2(9) . . . . ?
N4 C28 N3 C31 174.8(10) . . . . ?
Au1 C28 N3 C31 -6.3(18) . . . . ?
C30 C29 N3 C28 2.6(15) . . . . ?
C30 C29 N3 C31 -174.9(11) . . . . ?
C36 C31 N3 C28 -95.1(16) . . . . ?
C32 C31 N3 C28 83.3(17) . . . . ?
C36 C31 N3 C29 82.1(17) . . . . ?
C32 C31 N3 C29 -99.4(15) . . . . ?
N3 C28 N4 C30 1.8(13) . . . . ?
Au1 C28 N4 C30 -177.2(8) . . . . ?
N3 C28 N4 C40 -173.9(10) . . . . ?
Au1 C28 N4 C40 7.2(16) . . . . ?
C29 C30 N4 C28 -0.2(14) . . . . ?
C29 C30 N4 C40 175.4(10) . . . . ?
C41 C40 N4 C28 69.9(13) . . . . ?
C41 C40 N4 C30 -105.1(13) . . . . ?
O2 C42 N5 C43 -5(2) . . . . ?
O1 C42 N5 C43 174.8(10) . . . . ?
C48 C43 N5 C42 -13(2) . . . . ?
C44 C43 N5 C42 170.8(12) . . . . ?
C55 C54 N6 C53 0.1(12) . . . . ?
C55 C54 N6 C56 -179.6(10) . . . . ?
N7 C53 N6 C54 -0.2(11) . . . . ?
Au2 C53 N6 C54 179.6(7) . . . . ?
N7 C53 N6 C56 179.5(8) . . . . ?
Au2 C53 N6 C56 -0.6(14) . . . . ?
C61 C56 N6 C54 85.8(16) . . . . ?
C57 C56 N6 C54 -96.4(15) . . . . ?
C61 C56 N6 C53 -93.9(14) . . . . ?
C57 C56 N6 C53 83.9(14) . . . . ?
N6 C53 N7 C55 0.2(12) . . . . ?
Au2 C53 N7 C55 -179.7(7) . . . . ?
N6 C53 N7 C68 175.6(9) . . . . ?
Au2 C53 N7 C68 -4.3(14) . . . . ?
C54 C55 N7 C53 -0.1(12) . . . . ?
C54 C55 N7 C68 -175.6(9) . . . . ?
C69 C68 N7 C53 93.9(13) . . . . ?
C73 C68 N7 C53 -84.7(13) . . . . ?
C69 C68 N7 C55 -91.4(13) . . . . ?
C73 C68 N7 C55 89.9(13) . . . . ?
N9 C80 N8 C83 -174.9(11) . . . . ?
Au2 C80 N8 C83 12(2) . . . . ?
N9 C80 N8 C81 0.7(15) . . . . ?
Au2 C80 N8 C81 -172.7(9) . . . . ?
C84 C83 N8 C80 -82(2) . . . . ?
C88 C83 N8 C80 98.4(19) . . . . ?
C84 C83 N8 C81 102.7(18) . . . . ?
C88 C83 N8 C81 -77(2) . . . . ?
C82 C81 N8 C80 -0.7(16) . . . . ?
C82 C81 N8 C83 175.1(12) . . . . ?
N8 C80 N9 C82 -0.4(15) . . . . ?
Au2 C80 N9 C82 173.0(10) . . . . ?
N8 C80 N9 C92 171.6(12) . . . . ?
Au2 C80 N9 C92 -15.0(18) . . . . ?
C81 C82 N9 C80 -0.1(16) . . . . ?
C81 C82 N9 C92 -172.1(12) . . . . ?
C93 C92 N9 C80 -74.7(16) . . . . ?
C93 C92 N9 C82 96.0(16) . . . . ?
O4 C94 N10 C95 2(2) . . . . ?
O3 C94 N10 C95 -176.8(11) . . . . ?
C96 C95 N10 C94 -166.4(13) . . . . ?
C100 C95 N10 C94 15(2) . . . . ?
O2 C42 O1 C41 0.0(17) . . . . ?
N5 C42 O1 C41 -179.9(9) . . . . ?
C40 C41 O1 C42 -176.8(9) . . . . ?
O4 C94 O3 C93 11(2) . . . . ?
N10 C94 O3 C93 -170.0(11) . . . . ?
C92 C93 O3 C94 169.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5N O4 0.88 1.97 2.835(17) 165.4 .
N10 H10N O5 0.88 1.98 2.86(2) 172.8 1_545
O5 H5OB O2 0.84 1.99 2.720(17) 144.8 .
O5 H5OA F10 0.84 2.16 2.919(15) 150.8 .
C2 H2 F2 0.95 2.50 3.358(14) 150.8 .
C2 H2 F3 0.95 2.52 3.399(13) 153.1 .
C2 H2 F6 0.95 2.49 3.091(15) 120.9 .

_refine_diff_density_max         2.703
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.153



