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

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

data_mo_DA0053_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1858615'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mo_DA0053_0m_a      
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE:
Ueq(max) is 0.09528 for C13 and Ueq(min) is 0.01509 for C2. C2 is part of
the triazol ring and is also bonded to the ferrocenyl moiety (the other 
atoms in the ring have similar low Ueq values). C2 is thus in a very rigid 
environment. By contrast, C13 is a methyl carbon in an isopropyl moiety and 
thus has a much greater freedom of motion. The shape of the C13 displacement
elipsoid does not generate a "may be split" alert in Shelx and there seems
no reason to to split this atom over 2 sites.
;
_vrf_PLAT601_mo_DA0053_0m_a      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        161 Ang**3
RESPONSE: 
There is a void centred on the unit cell origin, however there is no 
significant residual electron density (over 0.2 e/Ang**-3) within that volume.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Chloro-{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-gold
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H43 Au Cl Fe N3'
_chemical_formula_sum            'C36 H43 Au Cl Fe N3'
_chemical_formula_weight         806.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   12.4522(10)
_cell_length_b                   12.5760(9)
_cell_length_c                   13.8786(8)
_cell_angle_alpha                116.729(2)
_cell_angle_beta                 95.812(2)
_cell_angle_gamma                106.593(2)
_cell_volume                     1792.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      26.741

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    4.594
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4645
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_measurement_device_type  'Bruker kappa Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            75451
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_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             8886
_reflns_number_gt                7409
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTS (Sheldrick, 2015)'
_computing_structure_refinement  'Bruker SHELXTL, SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
; ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae et al., 2008)
;
_computing_publication_material  
'SHELXL-2014, PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+1.2311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_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         8886
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.484
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.133

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.28565(2) 0.63602(2) 0.93312(2) 0.01903(5) Uani 1 1 d . . . . .
Cl1 Cl 0.23306(11) 0.75839(10) 1.08483(9) 0.0449(3) Uani 1 1 d . . . . .
Fe1 Fe -0.00035(4) 0.31845(5) 0.68043(5) 0.02452(12) Uani 1 1 d . . . . .
N1 N 0.3330(2) 0.3751(3) 0.6389(2) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.4289(2) 0.4760(3) 0.6693(2) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.4211(2) 0.5642(2) 0.7651(2) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.3251(3) 0.5257(3) 0.7978(3) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.2665(3) 0.3992(3) 0.7132(3) 0.0151(7) Uani 1 1 d . . . . .
C3 C 0.3172(3) 0.2554(3) 0.5401(3) 0.0215(8) Uani 1 1 d . . . . .
C4 C 0.2619(3) 0.2319(4) 0.4359(3) 0.0307(9) Uani 1 1 d . . . . .
C5 C 0.2511(4) 0.1162(5) 0.3436(4) 0.0451(12) Uani 1 1 d . . . . .
H5 H 0.2146 0.0954 0.2706 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2926(4) 0.0322(4) 0.3569(4) 0.0494(14) Uani 1 1 d . . . . .
H6 H 0.2848 -0.0455 0.2927 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3449(4) 0.0579(4) 0.4608(4) 0.0396(11) Uani 1 1 d . . . . .
H7 H 0.3715 -0.0027 0.4675 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3595(3) 0.1717(3) 0.5567(3) 0.0270(9) Uani 1 1 d . . . . .
C9 C 0.2175(4) 0.3265(5) 0.4234(3) 0.0401(11) Uani 1 1 d . . . . .
H9 H 0.2064 0.3827 0.4971 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0999(5) 0.2607(6) 0.3349(4) 0.0656(16) Uani 1 1 d . . . . .
H10A H 0.1106 0.2140 0.2603 0.098 Uiso 1 1 calc R U . . .
H10B H 0.0695 0.3257 0.3383 0.098 Uiso 1 1 calc R U . . .
H10C H 0.0448 0.2005 0.3499 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3082(5) 0.4120(5) 0.3960(5) 0.0595(15) Uani 1 1 d . . . . .
H11A H 0.3810 0.4576 0.4556 0.089 Uiso 1 1 calc R U . . .
H11B H 0.2796 0.4744 0.3900 0.089 Uiso 1 1 calc R U . . .
H11C H 0.3221 0.3590 0.3247 0.089 Uiso 1 1 calc R U . . .
C12 C 0.4223(4) 0.2029(4) 0.6702(3) 0.0337(10) Uani 1 1 d . . . . .
H12 H 0.4029 0.2731 0.7276 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3847(7) 0.0907(5) 0.6899(5) 0.095(3) Uani 1 1 d . . . . .
H13A H 0.3008 0.0622 0.6820 0.143 Uiso 1 1 calc R U . . .
H13B H 0.4263 0.1170 0.7656 0.143 Uiso 1 1 calc R U . . .
H13C H 0.4028 0.0201 0.6350 0.143 Uiso 1 1 calc R U . . .
C14 C 0.5544(5) 0.2553(6) 0.6862(5) 0.0654(16) Uani 1 1 d . . . . .
H14A H 0.5756 0.1909 0.6277 0.098 Uiso 1 1 calc R U . . .
H14B H 0.5951 0.2748 0.7599 0.098 Uiso 1 1 calc R U . . .
H14C H 0.5767 0.3337 0.6814 0.098 Uiso 1 1 calc R U . . .
C15 C 0.5109(3) 0.6920(3) 0.8220(3) 0.0190(7) Uani 1 1 d . . . . .
C16 C 0.4900(3) 0.7811(3) 0.7965(3) 0.0252(8) Uani 1 1 d . . . . .
C17 C 0.5751(4) 0.9042(4) 0.8542(4) 0.0353(10) Uani 1 1 d . . . . .
H17 H 0.5648 0.9686 0.8404 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6738(4) 0.9344(4) 0.9308(4) 0.0374(11) Uani 1 1 d . . . . .
H18 H 0.7308 1.0191 0.9689 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6911(4) 0.8430(4) 0.9530(3) 0.0329(10) Uani 1 1 d . . . . .
H19 H 0.7597 0.8657 1.0063 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6094(3) 0.7180(3) 0.8983(3) 0.0233(8) Uani 1 1 d . . . . .
C21 C 0.3831(4) 0.7473(4) 0.7103(4) 0.0340(10) Uani 1 1 d . . . . .
H21 H 0.3354 0.6544 0.6787 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3084(4) 0.8231(5) 0.7627(5) 0.0521(14) Uani 1 1 d . . . . .
H22A H 0.2815 0.8024 0.8184 0.078 Uiso 1 1 calc R U . . .
H22B H 0.2410 0.8006 0.7043 0.078 Uiso 1 1 calc R U . . .
H22C H 0.3545 0.9152 0.7992 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4183(4) 0.7641(5) 0.6136(4) 0.0453(12) Uani 1 1 d . . . . .
H23A H 0.4677 0.8539 0.6424 0.068 Uiso 1 1 calc R U . . .
H23B H 0.3484 0.7401 0.5573 0.068 Uiso 1 1 calc R U . . .
H23C H 0.4613 0.7090 0.5794 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6269(3) 0.6182(4) 0.9245(3) 0.0275(9) Uani 1 1 d . . . . .
H24 H 0.5627 0.5342 0.8708 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6165(4) 0.6516(4) 1.0424(3) 0.0351(10) Uani 1 1 d . . . . .
H25A H 0.6824 0.7299 1.0973 0.053 Uiso 1 1 calc R U . . .
H25B H 0.6167 0.5809 1.0547 0.053 Uiso 1 1 calc R U . . .
H25C H 0.5437 0.6656 1.0508 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7424(4) 0.6018(5) 0.9091(4) 0.0416(11) Uani 1 1 d . . . . .
H26A H 0.7447 0.5758 0.8316 0.062 Uiso 1 1 calc R U . . .
H26B H 0.7492 0.5358 0.9259 0.062 Uiso 1 1 calc R U . . .
H26C H 0.8071 0.6833 0.9601 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1575(3) 0.3035(3) 0.7011(3) 0.0196(7) Uani 1 1 d . . . . .
C28 C 0.1112(3) 0.3099(3) 0.7922(3) 0.0235(8) Uani 1 1 d . . . . .
H28 H 0.1478 0.3766 0.8730 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0042(3) 0.2040(4) 0.7477(3) 0.0288(9) Uani 1 1 d . . . . .
H29 H -0.0487 0.1837 0.7919 0.035 Uiso 1 1 calc R U . . .
C30 C -0.0163(3) 0.1336(4) 0.6303(4) 0.0310(9) Uani 1 1 d . . . . .
H30 H -0.0861 0.0550 0.5773 0.037 Uiso 1 1 calc R U . . .
C31 C 0.0774(3) 0.1943(3) 0.5999(3) 0.0279(9) Uani 1 1 d . . . . .
H31 H 0.0865 0.1657 0.5224 0.033 Uiso 1 1 calc R U . . .
C32 C 0.0176(4) 0.4819(5) 0.6755(5) 0.0519(14) Uani 1 1 d . . . . .
H32 H 0.0918 0.5442 0.6803 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0248(4) 0.4863(5) 0.7668(5) 0.0526(14) Uani 1 1 d . . . . .
H33 H 0.0132 0.5523 0.8475 0.063 Uiso 1 1 calc R U . . .
C34 C -0.1315(4) 0.3799(5) 0.7235(5) 0.0505(13) Uani 1 1 d . . . . .
H34 H -0.1817 0.3577 0.7687 0.061 Uiso 1 1 calc R U . . .
C35 C -0.1542(4) 0.3110(5) 0.6067(5) 0.0500(13) Uani 1 1 d . . . . .
H35 H -0.2234 0.2315 0.5539 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0612(5) 0.3751(6) 0.5768(5) 0.0578(15) Uani 1 1 d . . . . .
H36 H -0.0532 0.3482 0.4991 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.981(3) . ?
Au1 Cl1 2.2739(10) . ?
Fe1 C34 2.030(4) . ?
Fe1 C27 2.031(3) . ?
Fe1 C31 2.034(4) . ?
Fe1 C35 2.034(4) . ?
Fe1 C28 2.036(4) . ?
Fe1 C32 2.036(4) . ?
Fe1 C33 2.037(4) . ?
Fe1 C36 2.039(5) . ?
Fe1 C30 2.045(4) . ?
Fe1 C29 2.048(4) . ?
N1 N2 1.329(4) . ?
N1 C2 1.369(4) . ?
N1 C3 1.451(4) . ?
N2 N3 1.330(4) . ?
N3 C1 1.358(4) . ?
N3 C15 1.453(4) . ?
C1 C2 1.388(4) . ?
C2 C27 1.469(5) . ?
C3 C8 1.396(5) . ?
C3 C4 1.398(5) . ?
C4 C5 1.397(6) . ?
C4 C9 1.513(6) . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C12 1.505(6) . ?
C9 C11 1.530(6) . ?
C9 C10 1.538(6) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(6) . ?
C12 C14 1.537(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.389(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.391(5) . ?
C16 C21 1.510(5) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C24 1.518(5) . ?
C21 C22 1.524(6) . ?
C21 C23 1.537(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.525(5) . ?
C24 C26 1.533(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.421(5) . ?
C27 C31 1.433(5) . ?
C28 C29 1.419(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.413(6) . ?
C29 H29 1.0000 . ?
C30 C31 1.415(5) . ?
C30 H30 1.0000 . ?
C31 H31 1.0000 . ?
C32 C36 1.401(7) . ?
C32 C33 1.406(7) . ?
C32 H32 1.0000 . ?
C33 C34 1.420(7) . ?
C33 H33 1.0000 . ?
C34 C35 1.400(7) . ?
C34 H34 1.0000 . ?
C35 C36 1.424(7) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 177.82(10) . . ?
C34 Fe1 C27 158.02(19) . . ?
C34 Fe1 C31 158.10(19) . . ?
C27 Fe1 C31 41.28(14) . . ?
C34 Fe1 C35 40.3(2) . . ?
C27 Fe1 C35 160.97(19) . . ?
C31 Fe1 C35 123.36(19) . . ?
C34 Fe1 C28 120.82(19) . . ?
C27 Fe1 C28 40.88(14) . . ?
C31 Fe1 C28 69.23(16) . . ?
C35 Fe1 C28 156.49(19) . . ?
C34 Fe1 C32 68.2(2) . . ?
C27 Fe1 C32 109.37(17) . . ?
C31 Fe1 C32 124.9(2) . . ?
C35 Fe1 C32 68.3(2) . . ?
C28 Fe1 C32 123.47(18) . . ?
C34 Fe1 C33 40.9(2) . . ?
C27 Fe1 C33 122.99(18) . . ?
C31 Fe1 C33 160.21(19) . . ?
C35 Fe1 C33 68.3(2) . . ?
C28 Fe1 C33 106.42(18) . . ?
C32 Fe1 C33 40.4(2) . . ?
C34 Fe1 C36 68.1(2) . . ?
C27 Fe1 C36 125.09(19) . . ?
C31 Fe1 C36 109.3(2) . . ?
C35 Fe1 C36 40.9(2) . . ?
C28 Fe1 C36 160.3(2) . . ?
C32 Fe1 C36 40.2(2) . . ?
C33 Fe1 C36 68.0(2) . . ?
C34 Fe1 C30 121.43(19) . . ?
C27 Fe1 C30 68.43(15) . . ?
C31 Fe1 C30 40.59(15) . . ?
C35 Fe1 C30 107.10(19) . . ?
C28 Fe1 C30 68.47(16) . . ?
C32 Fe1 C30 160.5(2) . . ?
C33 Fe1 C30 157.4(2) . . ?
C36 Fe1 C30 124.0(2) . . ?
C34 Fe1 C29 105.56(19) . . ?
C27 Fe1 C29 68.31(15) . . ?
C31 Fe1 C29 68.48(16) . . ?
C35 Fe1 C29 121.07(19) . . ?
C28 Fe1 C29 40.65(15) . . ?
C32 Fe1 C29 158.5(2) . . ?
C33 Fe1 C29 121.6(2) . . ?
C36 Fe1 C29 158.5(2) . . ?
C30 Fe1 C29 40.38(16) . . ?
N2 N1 C2 112.9(3) . . ?
N2 N1 C3 117.7(3) . . ?
C2 N1 C3 129.2(3) . . ?
N1 N2 N3 102.5(3) . . ?
N2 N3 C1 115.5(3) . . ?
N2 N3 C15 118.3(3) . . ?
C1 N3 C15 126.1(3) . . ?
N3 C1 C2 103.1(3) . . ?
N3 C1 Au1 125.2(2) . . ?
C2 C1 Au1 131.7(3) . . ?
N1 C2 C1 106.0(3) . . ?
N1 C2 C27 124.1(3) . . ?
C1 C2 C27 129.8(3) . . ?
C8 C3 C4 124.7(3) . . ?
C8 C3 N1 116.9(3) . . ?
C4 C3 N1 118.4(3) . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 C9 122.0(4) . . ?
C3 C4 C9 122.1(3) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 116.1(4) . . ?
C7 C8 C12 120.9(4) . . ?
C3 C8 C12 122.9(3) . . ?
C4 C9 C11 110.1(4) . . ?
C4 C9 C10 112.8(4) . . ?
C11 C9 C10 110.5(4) . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 112.9(4) . . ?
C8 C12 C14 109.6(4) . . ?
C13 C12 C14 111.8(5) . . ?
C8 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 124.7(3) . . ?
C20 C15 N3 118.6(3) . . ?
C16 C15 N3 116.7(3) . . ?
C17 C16 C15 116.0(4) . . ?
C17 C16 C21 121.2(3) . . ?
C15 C16 C21 122.8(3) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 116.3(3) . . ?
C15 C20 C24 122.6(3) . . ?
C19 C20 C24 121.1(3) . . ?
C16 C21 C22 111.7(4) . . ?
C16 C21 C23 110.0(3) . . ?
C22 C21 C23 112.6(3) . . ?
C16 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.0(3) . . ?
C20 C24 C26 112.5(3) . . ?
C25 C24 C26 111.3(3) . . ?
C20 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 108.2(3) . . ?
C28 C27 C2 123.8(3) . . ?
C31 C27 C2 127.9(3) . . ?
C28 C27 Fe1 69.7(2) . . ?
C31 C27 Fe1 69.5(2) . . ?
C2 C27 Fe1 124.1(2) . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 Fe1 70.1(2) . . ?
C27 C28 Fe1 69.4(2) . . ?
C29 C28 H28 126.2 . . ?
C27 C28 H28 126.2 . . ?
Fe1 C28 H28 126.2 . . ?
C30 C29 C28 108.4(3) . . ?
C30 C29 Fe1 69.7(2) . . ?
C28 C29 Fe1 69.2(2) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Fe1 C29 H29 125.8 . . ?
C29 C30 C31 108.6(3) . . ?
C29 C30 Fe1 69.9(2) . . ?
C31 C30 Fe1 69.3(2) . . ?
C29 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
Fe1 C30 H30 125.7 . . ?
C30 C31 C27 107.2(3) . . ?
C30 C31 Fe1 70.1(2) . . ?
C27 C31 Fe1 69.3(2) . . ?
C30 C31 H31 126.4 . . ?
C27 C31 H31 126.4 . . ?
Fe1 C31 H31 126.4 . . ?
C36 C32 C33 108.5(5) . . ?
C36 C32 Fe1 70.0(3) . . ?
C33 C32 Fe1 69.9(3) . . ?
C36 C32 H32 125.7 . . ?
C33 C32 H32 125.7 . . ?
Fe1 C32 H32 125.7 . . ?
C32 C33 C34 107.5(5) . . ?
C32 C33 Fe1 69.8(3) . . ?
C34 C33 Fe1 69.3(3) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe1 C33 H33 126.2 . . ?
C35 C34 C33 108.4(5) . . ?
C35 C34 Fe1 70.0(3) . . ?
C33 C34 Fe1 69.8(3) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 125.8 . . ?
C34 C35 C36 107.6(5) . . ?
C34 C35 Fe1 69.7(3) . . ?
C36 C35 Fe1 69.7(3) . . ?
C34 C35 H35 126.2 . . ?
C36 C35 H35 126.2 . . ?
Fe1 C35 H35 126.2 . . ?
C32 C36 C35 107.9(5) . . ?
C32 C36 Fe1 69.8(3) . . ?
C35 C36 Fe1 69.4(3) . . ?
C32 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
Fe1 C36 H36 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 0.3(3) . . . . ?
C3 N1 N2 N3 -175.1(3) . . . . ?
N1 N2 N3 C1 -0.4(3) . . . . ?
N1 N2 N3 C15 -177.6(3) . . . . ?
N2 N3 C1 C2 0.3(4) . . . . ?
C15 N3 C1 C2 177.3(3) . . . . ?
N2 N3 C1 Au1 -177.7(2) . . . . ?
C15 N3 C1 Au1 -0.7(5) . . . . ?
N2 N1 C2 C1 -0.2(4) . . . . ?
C3 N1 C2 C1 174.6(3) . . . . ?
N2 N1 C2 C27 -178.6(3) . . . . ?
C3 N1 C2 C27 -3.8(5) . . . . ?
N3 C1 C2 N1 -0.1(3) . . . . ?
Au1 C1 C2 N1 177.7(2) . . . . ?
N3 C1 C2 C27 178.2(3) . . . . ?
Au1 C1 C2 C27 -4.0(6) . . . . ?
N2 N1 C3 C8 91.3(4) . . . . ?
C2 N1 C3 C8 -83.2(4) . . . . ?
N2 N1 C3 C4 -88.4(4) . . . . ?
C2 N1 C3 C4 97.1(4) . . . . ?
C8 C3 C4 C5 -0.9(6) . . . . ?
N1 C3 C4 C5 178.9(3) . . . . ?
C8 C3 C4 C9 179.8(4) . . . . ?
N1 C3 C4 C9 -0.5(5) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C9 C4 C5 C6 179.7(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C6 C7 C8 C3 0.5(6) . . . . ?
C6 C7 C8 C12 -176.9(4) . . . . ?
C4 C3 C8 C7 0.5(6) . . . . ?
N1 C3 C8 C7 -179.3(3) . . . . ?
C4 C3 C8 C12 177.8(4) . . . . ?
N1 C3 C8 C12 -1.9(5) . . . . ?
C5 C4 C9 C11 -83.9(5) . . . . ?
C3 C4 C9 C11 95.4(5) . . . . ?
C5 C4 C9 C10 40.0(6) . . . . ?
C3 C4 C9 C10 -140.7(4) . . . . ?
C7 C8 C12 C13 -45.4(6) . . . . ?
C3 C8 C12 C13 137.4(5) . . . . ?
C7 C8 C12 C14 80.0(5) . . . . ?
C3 C8 C12 C14 -97.2(4) . . . . ?
N2 N3 C15 C20 -89.0(4) . . . . ?
C1 N3 C15 C20 94.1(4) . . . . ?
N2 N3 C15 C16 92.0(4) . . . . ?
C1 N3 C15 C16 -84.9(4) . . . . ?
C20 C15 C16 C17 -0.9(6) . . . . ?
N3 C15 C16 C17 178.1(3) . . . . ?
C20 C15 C16 C21 178.2(4) . . . . ?
N3 C15 C16 C21 -2.9(5) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C21 C16 C17 C18 -178.5(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C16 C15 C20 C19 0.8(6) . . . . ?
N3 C15 C20 C19 -178.1(3) . . . . ?
C16 C15 C20 C24 178.9(3) . . . . ?
N3 C15 C20 C24 0.0(5) . . . . ?
C18 C19 C20 C15 -0.4(6) . . . . ?
C18 C19 C20 C24 -178.6(4) . . . . ?
C17 C16 C21 C22 -63.6(5) . . . . ?
C15 C16 C21 C22 117.4(4) . . . . ?
C17 C16 C21 C23 62.1(5) . . . . ?
C15 C16 C21 C23 -116.9(4) . . . . ?
C15 C20 C24 C25 -109.3(4) . . . . ?
C19 C20 C24 C25 68.7(5) . . . . ?
C15 C20 C24 C26 126.0(4) . . . . ?
C19 C20 C24 C26 -56.0(5) . . . . ?
N1 C2 C27 C28 156.0(3) . . . . ?
C1 C2 C27 C28 -22.0(6) . . . . ?
N1 C2 C27 C31 -27.4(5) . . . . ?
C1 C2 C27 C31 154.6(4) . . . . ?
N1 C2 C27 Fe1 -116.9(3) . . . . ?
C1 C2 C27 Fe1 65.2(5) . . . . ?
C31 C27 C28 C29 1.0(4) . . . . ?
C2 C27 C28 C29 178.2(3) . . . . ?
Fe1 C27 C28 C29 60.0(3) . . . . ?
C31 C27 C28 Fe1 -59.0(3) . . . . ?
C2 C27 C28 Fe1 118.2(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
Fe1 C28 C29 C30 58.9(3) . . . . ?
C27 C28 C29 Fe1 -59.5(2) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
Fe1 C29 C30 C31 58.6(3) . . . . ?
C28 C29 C30 Fe1 -58.6(3) . . . . ?
C29 C30 C31 C27 0.6(4) . . . . ?
Fe1 C30 C31 C27 59.6(3) . . . . ?
C29 C30 C31 Fe1 -59.0(3) . . . . ?
C28 C27 C31 C30 -1.0(4) . . . . ?
C2 C27 C31 C30 -178.0(3) . . . . ?
Fe1 C27 C31 C30 -60.2(3) . . . . ?
C28 C27 C31 Fe1 59.1(2) . . . . ?
C2 C27 C31 Fe1 -117.9(4) . . . . ?
C36 C32 C33 C34 0.3(5) . . . . ?
Fe1 C32 C33 C34 -59.3(3) . . . . ?
C36 C32 C33 Fe1 59.5(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
Fe1 C33 C34 C35 -59.6(3) . . . . ?
C32 C33 C34 Fe1 59.5(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
Fe1 C34 C35 C36 -59.6(3) . . . . ?
C33 C34 C35 Fe1 59.5(3) . . . . ?
C33 C32 C36 C35 -0.3(5) . . . . ?
Fe1 C32 C36 C35 59.1(3) . . . . ?
C33 C32 C36 Fe1 -59.4(3) . . . . ?
C34 C35 C36 C32 0.3(5) . . . . ?
Fe1 C35 C36 C32 -59.3(3) . . . . ?
C34 C35 C36 Fe1 59.6(3) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_mo_CCL013_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1858617'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-silver hexaflurophosphate dicloromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H86 Ag Fe2 N6 1+, P F6 1-,C H2 Cl2'
_chemical_formula_sum            'C73 H88 Ag Cl2 F6 Fe2 N6 P'
_chemical_formula_weight         1484.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   10.6222(5)
_cell_length_b                   15.5756(8)
_cell_length_c                   22.4569(10)
_cell_angle_alpha                84.881(2)
_cell_angle_beta                 82.430(2)
_cell_angle_gamma                73.391(2)
_cell_volume                     3524.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9055
_cell_measurement_theta_min      2.344
_cell_measurement_theta_max      33.019

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_measurement_device_type  'Bruker kappa Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            187604
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         33.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27000
_reflns_number_gt                21922
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTS (Sheldrick, 2015)'
_computing_structure_refinement  'Bruker SHELXTL, SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
; ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae et al., 2008)
;
_computing_publication_material  
'SHELXL-2014, PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+2.1554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_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         27000
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.347
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.100

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
Ag1 Ag 0.56522(2) 0.74595(2) 0.24870(2) 0.01562(3) Uani 1 1 d . . . . .
Fe1 Fe 0.68805(2) 0.89763(2) 0.36383(2) 0.02086(5) Uani 1 1 d . . . . .
Fe2 Fe 0.85545(2) 0.55381(2) 0.12402(2) 0.01593(4) Uani 1 1 d . . . . .
N1 N 0.46639(13) 0.72243(8) 0.43910(5) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.45440(13) 0.64442(8) 0.42485(5) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.48745(12) 0.64573(8) 0.36541(5) 0.0163(2) Uani 1 1 d . . . . .
N4 N 0.56247(11) 0.76273(7) 0.05890(5) 0.01312(19) Uani 1 1 d . . . . .
N5 N 0.51153(11) 0.84907(7) 0.06917(5) 0.0147(2) Uani 1 1 d . . . . .
N6 N 0.52204(11) 0.85115(7) 0.12744(5) 0.0139(2) Uani 1 1 d . . . . .
C1 C 0.52128(14) 0.72050(9) 0.34025(6) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.50593(14) 0.77137(9) 0.39022(6) 0.0167(2) Uani 1 1 d . . . . .
C3 C 0.52152(14) 0.86072(9) 0.39312(6) 0.0176(2) Uani 1 1 d . . . . .
C4 C 0.56335(17) 0.89739(10) 0.44092(7) 0.0240(3) Uani 1 1 d . . . . .
H4 H 0.5877 0.8657 0.4803 0.029 Uiso 1 1 calc R U . . .
C5 C 0.56497(18) 0.98679(11) 0.42205(8) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.5921 1.0286 0.4457 0.032 Uiso 1 1 calc R U . . .
C6 C 0.52447(17) 1.00579(10) 0.36361(8) 0.0280(3) Uani 1 1 d . . . . .
H6 H 0.5179 1.0633 0.3390 0.034 Uiso 1 1 calc R U . . .
C7 C 0.49807(16) 0.92823(10) 0.34528(7) 0.0230(3) Uani 1 1 d . . . . .
H7 H 0.4683 0.9220 0.3058 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8275(2) 0.78574(17) 0.33541(13) 0.0530(7) Uani 1 1 d . . . . .
H8 H 0.8154 0.7242 0.3371 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8720(2) 0.82277(17) 0.38123(13) 0.0515(6) Uani 1 1 d . . . . .
H9 H 0.8973 0.7922 0.4207 0.062 Uiso 1 1 calc R U . . .
C10 C 0.8740(2) 0.91141(18) 0.36076(12) 0.0495(6) Uani 1 1 d . . . . .
H10 H 0.9007 0.9547 0.3833 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8320(2) 0.9272(2) 0.30268(11) 0.0535(6) Uani 1 1 d . . . . .
H11 H 0.8231 0.9839 0.2769 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8035(2) 0.8491(2) 0.28756(11) 0.0557(7) Uani 1 1 d . . . . .
H12 H 0.7710 0.8410 0.2492 0.067 Uiso 1 1 calc R U . . .
C13 C 0.44081(16) 0.74512(10) 0.50139(6) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.54235(17) 0.70990(11) 0.53792(7) 0.0242(3) Uani 1 1 d . . . . .
C15 C 0.5162(2) 0.73416(12) 0.59756(7) 0.0297(3) Uani 1 1 d . . . . .
H15 H 0.5827 0.7120 0.6239 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3953(2) 0.78993(12) 0.61891(7) 0.0317(4) Uani 1 1 d . . . . .
H16 H 0.3793 0.8051 0.6598 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2976(2) 0.82376(11) 0.58136(7) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.2152 0.8622 0.5968 0.036 Uiso 1 1 calc R U . . .
C18 C 0.31782(17) 0.80239(10) 0.52101(7) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.67354(18) 0.64614(13) 0.51543(8) 0.0299(3) Uani 1 1 d . . . . .
H19 H 0.6796 0.6483 0.4705 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6774(3) 0.55116(15) 0.53833(12) 0.0548(6) Uani 1 1 d . . . . .
H20A H 0.6666 0.5478 0.5824 0.082 Uiso 1 1 calc R U . . .
H20B H 0.7625 0.5103 0.5237 0.082 Uiso 1 1 calc R U . . .
H20C H 0.6056 0.5339 0.5237 0.082 Uiso 1 1 calc R U . . .
C21 C 0.7915(2) 0.6735(2) 0.53211(12) 0.0551(6) Uani 1 1 d . . . . .
H21A H 0.7797 0.7375 0.5216 0.083 Uiso 1 1 calc R U . . .
H21B H 0.8730 0.6385 0.5100 0.083 Uiso 1 1 calc R U . . .
H21C H 0.7971 0.6620 0.5754 0.083 Uiso 1 1 calc R U . . .
C22 C 0.21005(19) 0.84101(12) 0.48015(8) 0.0312(4) Uani 1 1 d . . . . .
H22 H 0.2393 0.8120 0.4408 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0806(2) 0.82096(16) 0.50653(11) 0.0473(5) Uani 1 1 d . . . . .
H23A H 0.0940 0.7559 0.5106 0.071 Uiso 1 1 calc R U . . .
H23B H 0.0124 0.8480 0.4797 0.071 Uiso 1 1 calc R U . . .
H23C H 0.0525 0.8461 0.5462 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1886(2) 0.94232(14) 0.46814(11) 0.0452(5) Uani 1 1 d . . . . .
H24A H 0.1564 0.9725 0.5059 0.068 Uiso 1 1 calc R U . . .
H24B H 0.1234 0.9651 0.4394 0.068 Uiso 1 1 calc R U . . .
H24C H 0.2725 0.9541 0.4515 0.068 Uiso 1 1 calc R U . . .
C25 C 0.49208(15) 0.56750(9) 0.33403(6) 0.0174(2) Uani 1 1 d . . . . .
C26 C 0.60256(15) 0.49342(9) 0.33718(6) 0.0188(3) Uani 1 1 d . . . . .
C27 C 0.60653(17) 0.41927(10) 0.30559(7) 0.0246(3) Uani 1 1 d . . . . .
H27 H 0.6802 0.3676 0.3067 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50523(19) 0.41989(11) 0.27287(8) 0.0287(3) Uani 1 1 d . . . . .
H28 H 0.5096 0.3687 0.2518 0.034 Uiso 1 1 calc R U . . .
C29 C 0.39727(19) 0.49449(12) 0.27056(8) 0.0300(3) Uani 1 1 d . . . . .
H29 H 0.3283 0.4938 0.2478 0.036 Uiso 1 1 calc R U . . .
C30 C 0.38781(16) 0.57065(10) 0.30099(7) 0.0235(3) Uani 1 1 d . . . . .
C31 C 0.71807(16) 0.49273(10) 0.37041(8) 0.0242(3) Uani 1 1 d . . . . .
H31 H 0.6900 0.5448 0.3969 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7608(2) 0.40697(14) 0.40996(10) 0.0428(5) Uani 1 1 d . . . . .
H32A H 0.6861 0.4008 0.4390 0.064 Uiso 1 1 calc R U . . .
H32B H 0.8337 0.4099 0.4316 0.064 Uiso 1 1 calc R U . . .
H32C H 0.7901 0.3552 0.3847 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8334(2) 0.50466(18) 0.32528(11) 0.0479(5) Uani 1 1 d . . . . .
H33A H 0.8622 0.4544 0.2988 0.072 Uiso 1 1 calc R U . . .
H33B H 0.9069 0.5063 0.3469 0.072 Uiso 1 1 calc R U . . .
H33C H 0.8051 0.5610 0.3012 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2675(2) 0.65066(13) 0.29974(10) 0.0394(4) Uani 1 1 d . . . . .
H34 H 0.3024 0.7026 0.3043 0.047 Uiso 1 1 calc R U . A 1
C35A C 0.1709(9) 0.6485(10) 0.3580(7) 0.065(3) Uani 0.52(3) 1 d . . P B 1
H35A H 0.1382 0.5955 0.3593 0.098 Uiso 0.52(3) 1 calc R U P B 1
H35B H 0.0962 0.7028 0.3580 0.098 Uiso 0.52(3) 1 calc R U P B 1
H35C H 0.2175 0.6460 0.3933 0.098 Uiso 0.52(3) 1 calc R U P B 1
C35B C 0.1511(12) 0.6233(11) 0.3377(10) 0.070(4) Uani 0.48(3) 1 d . . P B 2
H35D H 0.1375 0.5711 0.3209 0.105 Uiso 0.48(3) 1 calc R U P B 2
H35E H 0.0706 0.6733 0.3370 0.105 Uiso 0.48(3) 1 calc R U P B 2
H35F H 0.1716 0.6080 0.3793 0.105 Uiso 0.48(3) 1 calc R U P B 2
C36 C 0.2165(3) 0.67031(16) 0.23833(15) 0.0706(10) Uani 1 1 d . . . . .
H36A H 0.2890 0.6753 0.2075 0.106 Uiso 1 1 calc R U . . .
H36B H 0.1459 0.7268 0.2385 0.106 Uiso 1 1 calc R U . . .
H36C H 0.1819 0.6215 0.2294 0.106 Uiso 1 1 calc R U . . .
C37 C 0.57675(13) 0.76992(8) 0.15584(6) 0.0138(2) Uani 1 1 d . . . . .
C38 C 0.60413(13) 0.71161(8) 0.10910(6) 0.0129(2) Uani 1 1 d . . . . .
C39 C 0.66345(13) 0.61486(8) 0.11062(6) 0.0139(2) Uani 1 1 d . . . . .
C40 C 0.73001(14) 0.55881(9) 0.06189(6) 0.0181(2) Uani 1 1 d . . . . .
H40 H 0.7419 0.5790 0.0185 0.022 Uiso 1 1 calc R U . . .
C41 C 0.77525(15) 0.46940(9) 0.08661(7) 0.0206(3) Uani 1 1 d . . . . .
H41 H 0.8261 0.4160 0.0635 0.025 Uiso 1 1 calc R U . . .
C42 C 0.73847(14) 0.46889(9) 0.14957(7) 0.0200(3) Uani 1 1 d . . . . .
H42 H 0.7590 0.4153 0.1784 0.024 Uiso 1 1 calc R U . . .
C43 C 0.66969(14) 0.55816(9) 0.16478(6) 0.0169(2) Uani 1 1 d . . . . .
H43 H 0.6330 0.5781 0.2062 0.020 Uiso 1 1 calc R U . . .
C44 C 0.95416(18) 0.64929(13) 0.11326(12) 0.0421(5) Uani 1 1 d . . . . .
H44 H 0.9194 0.7124 0.0971 0.051 Uiso 1 1 calc R U . . .
C45 C 1.02427(18) 0.57541(15) 0.07920(10) 0.0378(4) Uani 1 1 d . . . . .
H45 H 1.0477 0.5769 0.0346 0.045 Uiso 1 1 calc R U . . .
C46 C 1.05649(16) 0.49915(13) 0.11904(10) 0.0357(4) Uani 1 1 d . . . . .
H46 H 1.1061 0.4369 0.1077 0.043 Uiso 1 1 calc R U . . .
C47 C 1.00559(18) 0.52608(15) 0.17757(10) 0.0395(4) Uani 1 1 d . . . . .
H47 H 1.0128 0.4864 0.2152 0.047 Uiso 1 1 calc R U . . .
C48 C 0.94232(19) 0.61910(16) 0.17374(11) 0.0433(5) Uani 1 1 d . . . . .
H48 H 0.8974 0.6569 0.2083 0.052 Uiso 1 1 calc R U . . .
C49 C 0.56148(14) 0.73476(9) -0.00065(6) 0.0158(2) Uani 1 1 d . . . . .
C50 C 0.66049(14) 0.74664(9) -0.04525(6) 0.0180(2) Uani 1 1 d . . . . .
C51 C 0.65664(18) 0.71892(11) -0.10213(7) 0.0269(3) Uani 1 1 d . . . . .
H51 H 0.7217 0.7260 -0.1340 0.032 Uiso 1 1 calc R U . . .
C52 C 0.5588(2) 0.68122(13) -0.11251(8) 0.0348(4) Uani 1 1 d . . . . .
H52 H 0.5579 0.6625 -0.1515 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4629(2) 0.67049(13) -0.06712(8) 0.0333(4) Uani 1 1 d . . . . .
H53 H 0.3970 0.6442 -0.0753 0.040 Uiso 1 1 calc R U . . .
C54 C 0.46095(16) 0.69751(11) -0.00942(7) 0.0224(3) Uani 1 1 d . . . . .
C55 C 0.76574(15) 0.78924(11) -0.03345(7) 0.0211(3) Uani 1 1 d . . . . .
H55 H 0.7627 0.7914 0.0111 0.025 Uiso 1 1 calc R U . . .
C56 C 0.7364(2) 0.88549(13) -0.06027(9) 0.0357(4) Uani 1 1 d . . . . .
H56A H 0.7408 0.8852 -0.1041 0.054 Uiso 1 1 calc R U . . .
H56B H 0.8019 0.9134 -0.0499 0.054 Uiso 1 1 calc R U . . .
H56C H 0.6478 0.9196 -0.0440 0.054 Uiso 1 1 calc R U . . .
C57 C 0.90449(18) 0.73430(15) -0.05704(10) 0.0390(4) Uani 1 1 d . . . . .
H57A H 0.9209 0.6728 -0.0394 0.059 Uiso 1 1 calc R U . . .
H57B H 0.9700 0.7616 -0.0459 0.059 Uiso 1 1 calc R U . . .
H57C H 0.9115 0.7333 -0.1009 0.059 Uiso 1 1 calc R U . . .
C58 C 0.35396(17) 0.68727(12) 0.04048(8) 0.0276(3) Uani 1 1 d . . . . .
H58 H 0.3688 0.7138 0.0770 0.033 Uiso 1 1 calc R U . . .
C59 C 0.21712(19) 0.73951(14) 0.02313(11) 0.0392(4) Uani 1 1 d . . . . .
H59A H 0.2137 0.8029 0.0149 0.059 Uiso 1 1 calc R U . . .
H59B H 0.1497 0.7338 0.0563 0.059 Uiso 1 1 calc R U . . .
H59C H 0.2004 0.7152 -0.0129 0.059 Uiso 1 1 calc R U . . .
C60 C 0.3626(2) 0.58854(13) 0.05651(10) 0.0368(4) Uani 1 1 d . . . . .
H60A H 0.3500 0.5606 0.0212 0.055 Uiso 1 1 calc R U . . .
H60B H 0.2937 0.5839 0.0893 0.055 Uiso 1 1 calc R U . . .
H60C H 0.4497 0.5578 0.0694 0.055 Uiso 1 1 calc R U . . .
C61 C 0.48474(14) 0.93722(9) 0.15432(6) 0.0160(2) Uani 1 1 d . . . . .
C62 C 0.57115(15) 0.99130(9) 0.14146(7) 0.0188(3) Uani 1 1 d . . . . .
C63 C 0.53876(17) 1.07028(10) 0.17221(7) 0.0248(3) Uani 1 1 d . . . . .
H63 H 0.5959 1.1081 0.1659 0.030 Uiso 1 1 calc R U . . .
C64 C 0.42511(18) 1.09388(10) 0.21155(8) 0.0270(3) Uani 1 1 d . . . . .
H64 H 0.4057 1.1473 0.2325 0.032 Uiso 1 1 calc R U . . .
C65 C 0.33868(16) 1.04091(10) 0.22114(7) 0.0240(3) Uani 1 1 d . . . . .
H65 H 0.2593 1.0598 0.2473 0.029 Uiso 1 1 calc R U . . .
C66 C 0.36638(14) 0.96022(9) 0.19292(6) 0.0188(3) Uani 1 1 d . . . . .
C67 C 0.69412(16) 0.96674(10) 0.09629(7) 0.0228(3) Uani 1 1 d . . . . .
H67 H 0.6777 0.9276 0.0669 0.027 Uiso 1 1 calc R U . . .
C68 C 0.7210(2) 1.04921(13) 0.06063(9) 0.0367(4) Uani 1 1 d . . . . .
H68A H 0.7436 1.0870 0.0878 0.055 Uiso 1 1 calc R U . . .
H68B H 0.6418 1.0834 0.0421 0.055 Uiso 1 1 calc R U . . .
H68C H 0.7947 1.0300 0.0292 0.055 Uiso 1 1 calc R U . . .
C69 C 0.81518(19) 0.91326(14) 0.12598(10) 0.0405(4) Uani 1 1 d . . . . .
H69A H 0.8335 0.9496 0.1555 0.061 Uiso 1 1 calc R U . . .
H69B H 0.8914 0.8972 0.0953 0.061 Uiso 1 1 calc R U . . .
H69C H 0.7988 0.8585 0.1463 0.061 Uiso 1 1 calc R U . . .
C70 C 0.27087(15) 0.90289(10) 0.20203(7) 0.0232(3) Uani 1 1 d . . . . .
H70 H 0.3244 0.8387 0.2008 0.028 Uiso 1 1 calc R U . . .
C71 C 0.18322(19) 0.92199(13) 0.15100(9) 0.0351(4) Uani 1 1 d . . . . .
H71A H 0.1271 0.9840 0.1520 0.053 Uiso 1 1 calc R U . . .
H71B H 0.1275 0.8809 0.1559 0.053 Uiso 1 1 calc R U . . .
H71C H 0.2388 0.9134 0.1124 0.053 Uiso 1 1 calc R U . . .
C72 C 0.1853(2) 0.91441(14) 0.26279(9) 0.0377(4) Uani 1 1 d . . . . .
H72A H 0.2423 0.9037 0.2952 0.057 Uiso 1 1 calc R U . . .
H72B H 0.1326 0.8713 0.2680 0.057 Uiso 1 1 calc R U . . .
H72C H 0.1263 0.9756 0.2640 0.057 Uiso 1 1 calc R U . . .
P1 P 0.86177(4) 0.18869(3) 0.21468(2) 0.02669(8) Uani 1 1 d . . . . .
F1 F 0.86812(15) 0.28202(9) 0.23658(8) 0.0604(4) Uani 1 1 d . . . . .
F2 F 0.85591(17) 0.09637(10) 0.19276(8) 0.0654(4) Uani 1 1 d . . . . .
F3 F 0.70522(12) 0.21784(11) 0.23166(6) 0.0556(4) Uani 1 1 d . . . . .
F4 F 0.84031(15) 0.23364(12) 0.14912(6) 0.0598(4) Uani 1 1 d . . . . .
F5 F 1.01829(12) 0.16091(10) 0.19841(7) 0.0529(3) Uani 1 1 d . . . . .
F6 F 0.88290(16) 0.14523(11) 0.28065(6) 0.0601(4) Uani 1 1 d . . . . .
C73 C 0.1122(3) 0.2462(2) 0.31022(19) 0.0791(11) Uani 1 1 d . . . . .
H73A H 0.0259 0.2771 0.3318 0.095 Uiso 1 1 calc R U . . .
H73B H 0.0948 0.2192 0.2750 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.19983(8) 0.32565(5) 0.28501(3) 0.06478(17) Uani 1 1 d . . . . .
Cl2 Cl 0.19791(8) 0.16109(5) 0.35783(3) 0.06068(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.0760(13) . ?
Ag1 C37 2.0792(13) . ?
Fe1 C3 2.0247(14) . ?
Fe1 C7 2.0272(16) . ?
Fe1 C8 2.028(2) . ?
Fe1 C9 2.036(2) . ?
Fe1 C4 2.0369(16) . ?
Fe1 C10 2.038(2) . ?
Fe1 C12 2.039(2) . ?
Fe1 C11 2.043(2) . ?
Fe1 C5 2.0451(16) . ?
Fe1 C6 2.0456(17) . ?
Fe2 C44 2.0322(17) . ?
Fe2 C40 2.0346(14) . ?
Fe2 C48 2.0352(18) . ?
Fe2 C45 2.0373(18) . ?
Fe2 C39 2.0388(13) . ?
Fe2 C41 2.0461(14) . ?
Fe2 C47 2.0480(18) . ?
Fe2 C43 2.0481(14) . ?
Fe2 C46 2.0524(17) . ?
Fe2 C42 2.0590(14) . ?
N1 N2 1.3280(16) . ?
N1 C2 1.3692(17) . ?
N1 C13 1.4452(18) . ?
N2 N3 1.3347(16) . ?
N3 C1 1.3685(17) . ?
N3 C25 1.4469(17) . ?
N4 N5 1.3270(15) . ?
N4 C38 1.3677(16) . ?
N4 C49 1.4452(17) . ?
N5 N6 1.3319(16) . ?
N6 C37 1.3706(16) . ?
N6 C61 1.4479(17) . ?
C1 C2 1.3965(19) . ?
C2 C3 1.4558(19) . ?
C3 C7 1.429(2) . ?
C3 C4 1.434(2) . ?
C4 C5 1.423(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.415(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.421(2) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C8 C12 1.390(4) . ?
C8 C9 1.416(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.421(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.412(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.413(4) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C13 C18 1.396(2) . ?
C13 C14 1.397(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.515(2) . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(3) . ?
C19 C20 1.513(3) . ?
C19 C21 1.532(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(3) . ?
C22 C24 1.533(3) . ?
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 1.395(2) . ?
C25 C30 1.399(2) . ?
C26 C27 1.396(2) . ?
C26 C31 1.515(2) . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C34 1.510(2) . ?
C31 C32 1.526(2) . ?
C31 C33 1.527(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.521(3) . ?
C34 C35B 1.548(11) . ?
C34 C35A 1.556(10) . ?
C34 H34 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3963(18) . ?
C38 C39 1.4569(18) . ?
C39 C43 1.4353(19) . ?
C39 C40 1.4399(19) . ?
C40 C41 1.424(2) . ?
C40 H40 1.0000 . ?
C41 C42 1.416(2) . ?
C41 H41 1.0000 . ?
C42 C43 1.4219(19) . ?
C42 H42 1.0000 . ?
C43 H43 1.0000 . ?
C44 C48 1.399(3) . ?
C44 C45 1.407(3) . ?
C44 H44 1.0000 . ?
C45 C46 1.410(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.406(3) . ?
C46 H46 1.0000 . ?
C47 C48 1.412(3) . ?
C47 H47 1.0000 . ?
C48 H48 1.0000 . ?
C49 C50 1.394(2) . ?
C49 C54 1.395(2) . ?
C50 C51 1.393(2) . ?
C50 C55 1.514(2) . ?
C51 C52 1.384(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(2) . ?
C53 H53 0.9500 . ?
C54 C58 1.520(2) . ?
C55 C56 1.526(2) . ?
C55 C57 1.529(2) . ?
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 C60 1.527(3) . ?
C58 C59 1.531(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.402(2) . ?
C61 C66 1.404(2) . ?
C62 C63 1.398(2) . ?
C62 C67 1.522(2) . ?
C63 C64 1.377(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(2) . ?
C65 H65 0.9500 . ?
C66 C70 1.516(2) . ?
C67 C69 1.519(3) . ?
C67 C68 1.529(2) . ?
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 C71 1.527(2) . ?
C70 C72 1.531(2) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
P1 F2 1.5810(14) . ?
P1 F4 1.5884(14) . ?
P1 F6 1.5890(14) . ?
P1 F5 1.5944(13) . ?
P1 F3 1.5965(13) . ?
P1 F1 1.5975(14) . ?
C73 Cl2 1.744(4) . ?
C73 Cl1 1.765(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 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
C1 Ag1 C37 170.15(5) . . ?
C3 Fe1 C7 41.30(6) . . ?
C3 Fe1 C8 106.89(8) . . ?
C7 Fe1 C8 122.69(8) . . ?
C3 Fe1 C9 123.41(9) . . ?
C7 Fe1 C9 159.77(8) . . ?
C8 Fe1 C9 40.77(10) . . ?
C3 Fe1 C4 41.35(6) . . ?
C7 Fe1 C4 69.33(7) . . ?
C8 Fe1 C4 122.55(10) . . ?
C9 Fe1 C4 107.84(10) . . ?
C3 Fe1 C10 160.56(9) . . ?
C7 Fe1 C10 157.23(9) . . ?
C8 Fe1 C10 68.41(9) . . ?
C9 Fe1 C10 40.82(11) . . ?
C4 Fe1 C10 124.04(9) . . ?
C3 Fe1 C12 121.09(8) . . ?
C7 Fe1 C12 106.51(9) . . ?
C8 Fe1 C12 39.98(12) . . ?
C9 Fe1 C12 68.06(12) . . ?
C4 Fe1 C12 157.61(9) . . ?
C10 Fe1 C12 68.23(9) . . ?
C3 Fe1 C11 157.00(9) . . ?
C7 Fe1 C11 121.21(10) . . ?
C8 Fe1 C11 67.83(12) . . ?
C9 Fe1 C11 68.19(12) . . ?
C4 Fe1 C11 160.43(9) . . ?
C10 Fe1 C11 40.48(11) . . ?
C12 Fe1 C11 40.52(10) . . ?
C3 Fe1 C5 69.01(6) . . ?
C7 Fe1 C5 68.72(7) . . ?
C8 Fe1 C5 158.90(10) . . ?
C9 Fe1 C5 123.03(9) . . ?
C4 Fe1 C5 40.81(6) . . ?
C10 Fe1 C5 108.20(8) . . ?
C12 Fe1 C5 159.95(10) . . ?
C11 Fe1 C5 124.01(9) . . ?
C3 Fe1 C6 68.99(6) . . ?
C7 Fe1 C6 40.85(6) . . ?
C8 Fe1 C6 159.18(10) . . ?
C9 Fe1 C6 158.38(9) . . ?
C4 Fe1 C6 68.68(7) . . ?
C10 Fe1 C6 122.19(9) . . ?
C12 Fe1 C6 123.39(11) . . ?
C11 Fe1 C6 107.55(10) . . ?
C5 Fe1 C6 40.47(7) . . ?
C44 Fe2 C40 116.18(8) . . ?
C44 Fe2 C48 40.23(10) . . ?
C40 Fe2 C48 149.27(8) . . ?
C44 Fe2 C45 40.47(9) . . ?
C40 Fe2 C45 107.53(7) . . ?
C48 Fe2 C45 67.81(9) . . ?
C44 Fe2 C39 107.86(7) . . ?
C40 Fe2 C39 41.40(5) . . ?
C48 Fe2 C39 116.67(7) . . ?
C45 Fe2 C39 129.43(7) . . ?
C44 Fe2 C41 149.25(9) . . ?
C40 Fe2 C41 40.85(6) . . ?
C48 Fe2 C41 169.17(9) . . ?
C45 Fe2 C41 116.69(8) . . ?
C39 Fe2 C41 68.94(6) . . ?
C44 Fe2 C47 67.82(9) . . ?
C40 Fe2 C47 168.17(8) . . ?
C48 Fe2 C47 40.47(9) . . ?
C45 Fe2 C47 67.70(8) . . ?
C39 Fe2 C47 149.91(8) . . ?
C41 Fe2 C47 130.39(8) . . ?
C44 Fe2 C43 130.42(7) . . ?
C40 Fe2 C43 69.08(6) . . ?
C48 Fe2 C43 109.26(7) . . ?
C45 Fe2 C43 168.76(7) . . ?
C39 Fe2 C43 41.12(5) . . ?
C41 Fe2 C43 68.27(6) . . ?
C47 Fe2 C43 117.69(7) . . ?
C44 Fe2 C46 67.85(8) . . ?
C40 Fe2 C46 129.41(7) . . ?
C48 Fe2 C46 67.76(8) . . ?
C45 Fe2 C46 40.32(8) . . ?
C39 Fe2 C46 168.19(7) . . ?
C41 Fe2 C46 108.72(7) . . ?
C47 Fe2 C46 40.11(9) . . ?
C43 Fe2 C46 149.88(7) . . ?
C44 Fe2 C42 169.18(8) . . ?
C40 Fe2 C42 68.65(6) . . ?
C48 Fe2 C42 131.08(9) . . ?
C45 Fe2 C42 149.43(8) . . ?
C39 Fe2 C42 68.82(5) . . ?
C41 Fe2 C42 40.37(6) . . ?
C47 Fe2 C42 109.54(7) . . ?
C43 Fe2 C42 40.51(5) . . ?
C46 Fe2 C42 117.44(7) . . ?
N2 N1 C2 112.79(11) . . ?
N2 N1 C13 119.14(11) . . ?
C2 N1 C13 128.05(12) . . ?
N1 N2 N3 102.60(11) . . ?
N2 N3 C1 115.76(11) . . ?
N2 N3 C25 118.25(11) . . ?
C1 N3 C25 125.89(11) . . ?
N5 N4 C38 112.86(11) . . ?
N5 N4 C49 117.98(11) . . ?
C38 N4 C49 129.09(11) . . ?
N4 N5 N6 102.77(10) . . ?
N5 N6 C37 115.55(11) . . ?
N5 N6 C61 118.73(11) . . ?
C37 N6 C61 125.57(11) . . ?
N3 C1 C2 102.06(11) . . ?
N3 C1 Ag1 124.80(10) . . ?
C2 C1 Ag1 132.92(10) . . ?
N1 C2 C1 106.79(12) . . ?
N1 C2 C3 123.83(12) . . ?
C1 C2 C3 129.33(12) . . ?
C7 C3 C4 107.70(12) . . ?
C7 C3 C2 123.56(13) . . ?
C4 C3 C2 128.73(13) . . ?
C7 C3 Fe1 69.44(9) . . ?
C4 C3 Fe1 69.78(9) . . ?
C2 C3 Fe1 125.31(10) . . ?
C5 C4 C3 107.60(14) . . ?
C5 C4 Fe1 69.90(9) . . ?
C3 C4 Fe1 68.87(8) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 126.2 . . ?
C6 C5 C4 108.48(14) . . ?
C6 C5 Fe1 69.79(10) . . ?
C4 C5 Fe1 69.29(9) . . ?
C6 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C5 C6 C7 108.27(14) . . ?
C5 C6 Fe1 69.74(10) . . ?
C7 C6 Fe1 68.88(9) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C3 107.95(14) . . ?
C6 C7 Fe1 70.27(10) . . ?
C3 C7 Fe1 69.26(9) . . ?
C6 C7 H7 126.0 . . ?
C3 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C12 C8 C9 108.7(2) . . ?
C12 C8 Fe1 70.42(13) . . ?
C9 C8 Fe1 69.93(12) . . ?
C12 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 125.6 . . ?
C8 C9 C10 107.4(2) . . ?
C8 C9 Fe1 69.29(12) . . ?
C10 C9 Fe1 69.66(13) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 126.3 . . ?
C11 C10 C9 107.6(2) . . ?
C11 C10 Fe1 69.93(12) . . ?
C9 C10 Fe1 69.52(12) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C10 C11 C12 108.1(2) . . ?
C10 C11 Fe1 69.59(12) . . ?
C12 C11 Fe1 69.58(12) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 126.0 . . ?
C8 C12 C11 108.2(2) . . ?
C8 C12 Fe1 69.59(12) . . ?
C11 C12 Fe1 69.90(12) . . ?
C8 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C18 C13 C14 124.05(14) . . ?
C18 C13 N1 118.22(14) . . ?
C14 C13 N1 117.71(13) . . ?
C15 C14 C13 116.67(16) . . ?
C15 C14 C19 120.74(16) . . ?
C13 C14 C19 122.57(14) . . ?
C16 C15 C14 121.09(17) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.56(15) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.15(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 116.48(16) . . ?
C13 C18 C22 123.02(14) . . ?
C17 C18 C22 120.50(15) . . ?
C20 C19 C14 109.84(16) . . ?
C20 C19 C21 111.6(2) . . ?
C14 C19 C21 112.28(17) . . ?
C20 C19 H19 107.6 . . ?
C14 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 111.31(16) . . ?
C18 C22 C24 110.82(17) . . ?
C23 C22 C24 110.42(16) . . ?
C18 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
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 . . ?
C26 C25 C30 123.43(13) . . ?
C26 C25 N3 117.91(13) . . ?
C30 C25 N3 118.64(13) . . ?
C25 C26 C27 117.08(14) . . ?
C25 C26 C31 122.87(13) . . ?
C27 C26 C31 119.98(13) . . ?
C28 C27 C26 121.03(15) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.43(15) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 121.22(16) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 116.81(15) . . ?
C29 C30 C34 120.76(15) . . ?
C25 C30 C34 122.39(14) . . ?
C26 C31 C32 111.93(14) . . ?
C26 C31 C33 109.61(15) . . ?
C32 C31 C33 110.54(16) . . ?
C26 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 112.72(19) . . ?
C30 C34 C35B 107.3(4) . . ?
C36 C34 C35B 100.8(9) . . ?
C30 C34 C35A 110.1(3) . . ?
C36 C34 C35A 120.8(6) . . ?
C30 C34 H34 103.7 . . ?
C36 C34 H34 103.7 . . ?
C35A C34 H34 103.7 . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C38 102.17(11) . . ?
N6 C37 Ag1 124.31(9) . . ?
C38 C37 Ag1 131.45(9) . . ?
N4 C38 C37 106.65(11) . . ?
N4 C38 C39 124.36(11) . . ?
C37 C38 C39 128.98(12) . . ?
C43 C39 C40 107.25(11) . . ?
C43 C39 C38 123.74(12) . . ?
C40 C39 C38 128.96(12) . . ?
C43 C39 Fe2 69.79(8) . . ?
C40 C39 Fe2 69.14(8) . . ?
C38 C39 Fe2 124.19(9) . . ?
C41 C40 C39 107.66(12) . . ?
C41 C40 Fe2 70.01(8) . . ?
C39 C40 Fe2 69.46(8) . . ?
C41 C40 H40 126.2 . . ?
C39 C40 H40 126.2 . . ?
Fe2 C40 H40 126.2 . . ?
C42 C41 C40 108.72(12) . . ?
C42 C41 Fe2 70.30(8) . . ?
C40 C41 Fe2 69.14(8) . . ?
C42 C41 H41 125.6 . . ?
C40 C41 H41 125.6 . . ?
Fe2 C41 H41 125.6 . . ?
C41 C42 C43 108.09(12) . . ?
C41 C42 Fe2 69.33(8) . . ?
C43 C42 Fe2 69.33(8) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 H42 125.9 . . ?
Fe2 C42 H42 125.9 . . ?
C42 C43 C39 108.28(12) . . ?
C42 C43 Fe2 70.15(8) . . ?
C39 C43 Fe2 69.09(8) . . ?
C42 C43 H43 125.9 . . ?
C39 C43 H43 125.9 . . ?
Fe2 C43 H43 125.9 . . ?
C48 C44 C45 108.09(18) . . ?
C48 C44 Fe2 70.00(11) . . ?
C45 C44 Fe2 69.96(10) . . ?
C48 C44 H44 126.0 . . ?
C45 C44 H44 126.0 . . ?
Fe2 C44 H44 126.0 . . ?
C44 C45 C46 108.04(19) . . ?
C44 C45 Fe2 69.57(10) . . ?
C46 C45 Fe2 70.41(10) . . ?
C44 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
Fe2 C45 H45 126.0 . . ?
C47 C46 C45 107.84(18) . . ?
C47 C46 Fe2 69.78(10) . . ?
C45 C46 Fe2 69.27(10) . . ?
C47 C46 H46 126.1 . . ?
C45 C46 H46 126.1 . . ?
Fe2 C46 H46 126.1 . . ?
C46 C47 C48 107.89(19) . . ?
C46 C47 Fe2 70.11(11) . . ?
C48 C47 Fe2 69.28(11) . . ?
C46 C47 H47 126.1 . . ?
C48 C47 H47 126.1 . . ?
Fe2 C47 H47 126.1 . . ?
C44 C48 C47 108.14(19) . . ?
C44 C48 Fe2 69.77(11) . . ?
C47 C48 Fe2 70.25(11) . . ?
C44 C48 H48 125.9 . . ?
C47 C48 H48 125.9 . . ?
Fe2 C48 H48 125.9 . . ?
C50 C49 C54 124.51(13) . . ?
C50 C49 N4 118.10(12) . . ?
C54 C49 N4 117.39(12) . . ?
C51 C50 C49 116.61(14) . . ?
C51 C50 C55 121.16(14) . . ?
C49 C50 C55 122.22(12) . . ?
C52 C51 C50 120.58(16) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 120.99(15) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 121.10(16) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 116.22(15) . . ?
C53 C54 C58 121.27(14) . . ?
C49 C54 C58 122.51(13) . . ?
C50 C55 C56 110.44(13) . . ?
C50 C55 C57 112.00(14) . . ?
C56 C55 C57 110.96(15) . . ?
C50 C55 H55 107.8 . . ?
C56 C55 H55 107.8 . . ?
C57 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 111.23(15) . . ?
C54 C58 C59 110.59(15) . . ?
C60 C58 C59 111.56(14) . . ?
C54 C58 H58 107.8 . . ?
C60 C58 H58 107.8 . . ?
C59 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 124.08(13) . . ?
C62 C61 N6 117.80(12) . . ?
C66 C61 N6 118.09(12) . . ?
C63 C62 C61 116.60(14) . . ?
C63 C62 C67 120.93(13) . . ?
C61 C62 C67 122.47(12) . . ?
C64 C63 C62 120.83(15) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 121.07(14) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 121.07(15) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 116.24(14) . . ?
C65 C66 C70 121.42(14) . . ?
C61 C66 C70 122.30(13) . . ?
C69 C67 C62 112.01(14) . . ?
C69 C67 C68 110.35(15) . . ?
C62 C67 C68 112.14(14) . . ?
C69 C67 H67 107.4 . . ?
C62 C67 H67 107.4 . . ?
C68 C67 H67 107.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 110.76(13) . . ?
C66 C70 C72 113.04(14) . . ?
C71 C70 C72 110.06(15) . . ?
C66 C70 H70 107.6 . . ?
C71 C70 H70 107.6 . . ?
C72 C70 H70 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F2 P1 F4 90.03(10) . . ?
F2 P1 F6 90.85(9) . . ?
F4 P1 F6 179.10(9) . . ?
F2 P1 F5 90.36(9) . . ?
F4 P1 F5 91.37(8) . . ?
F6 P1 F5 88.78(8) . . ?
F2 P1 F3 90.59(9) . . ?
F4 P1 F3 88.91(8) . . ?
F6 P1 F3 90.93(8) . . ?
F5 P1 F3 179.01(9) . . ?
F2 P1 F1 179.75(11) . . ?
F4 P1 F1 89.80(9) . . ?
F6 P1 F1 89.32(9) . . ?
F5 P1 F1 89.46(8) . . ?
F3 P1 F1 89.59(8) . . ?
Cl2 C73 Cl1 112.55(15) . . ?
Cl2 C73 H73A 109.1 . . ?
Cl1 C73 H73A 109.1 . . ?
Cl2 C73 H73B 109.1 . . ?
Cl1 C73 H73B 109.1 . . ?
H73A C73 H73B 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
C2 N1 N2 N3 -0.09(16) . . . . ?
C13 N1 N2 N3 -178.74(13) . . . . ?
N1 N2 N3 C1 0.43(16) . . . . ?
N1 N2 N3 C25 176.91(12) . . . . ?
C38 N4 N5 N6 -0.05(14) . . . . ?
C49 N4 N5 N6 177.18(11) . . . . ?
N4 N5 N6 C37 -0.43(15) . . . . ?
N4 N5 N6 C61 175.32(11) . . . . ?
N2 N3 C1 C2 -0.58(16) . . . . ?
C25 N3 C1 C2 -176.75(13) . . . . ?
N2 N3 C1 Ag1 -175.80(10) . . . . ?
C25 N3 C1 Ag1 8.0(2) . . . . ?
N2 N1 C2 C1 -0.26(17) . . . . ?
C13 N1 C2 C1 178.25(14) . . . . ?
N2 N1 C2 C3 177.50(13) . . . . ?
C13 N1 C2 C3 -4.0(2) . . . . ?
N3 C1 C2 N1 0.47(15) . . . . ?
Ag1 C1 C2 N1 175.11(11) . . . . ?
N3 C1 C2 C3 -177.12(14) . . . . ?
Ag1 C1 C2 C3 -2.5(2) . . . . ?
N1 C2 C3 C7 -147.87(15) . . . . ?
C1 C2 C3 C7 29.4(2) . . . . ?
N1 C2 C3 C4 33.3(2) . . . . ?
C1 C2 C3 C4 -149.43(16) . . . . ?
N1 C2 C3 Fe1 124.79(14) . . . . ?
C1 C2 C3 Fe1 -58.0(2) . . . . ?
C7 C3 C4 C5 0.08(18) . . . . ?
C2 C3 C4 C5 179.02(15) . . . . ?
Fe1 C3 C4 C5 59.40(11) . . . . ?
C7 C3 C4 Fe1 -59.32(11) . . . . ?
C2 C3 C4 Fe1 119.61(15) . . . . ?
C3 C4 C5 C6 0.20(19) . . . . ?
Fe1 C4 C5 C6 58.95(12) . . . . ?
C3 C4 C5 Fe1 -58.75(11) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
Fe1 C5 C6 C7 58.24(12) . . . . ?
C4 C5 C6 Fe1 -58.64(12) . . . . ?
C5 C6 C7 C3 0.45(19) . . . . ?
Fe1 C6 C7 C3 59.23(11) . . . . ?
C5 C6 C7 Fe1 -58.77(12) . . . . ?
C4 C3 C7 C6 -0.33(18) . . . . ?
C2 C3 C7 C6 -179.33(14) . . . . ?
Fe1 C3 C7 C6 -59.86(12) . . . . ?
C4 C3 C7 Fe1 59.53(11) . . . . ?
C2 C3 C7 Fe1 -119.47(14) . . . . ?
C12 C8 C9 C10 0.5(2) . . . . ?
Fe1 C8 C9 C10 -59.50(15) . . . . ?
C12 C8 C9 Fe1 59.97(15) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
Fe1 C9 C10 C11 -59.79(16) . . . . ?
C8 C9 C10 Fe1 59.27(15) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
Fe1 C10 C11 C12 -59.15(15) . . . . ?
C9 C10 C11 Fe1 59.53(15) . . . . ?
C9 C8 C12 C11 -0.2(3) . . . . ?
Fe1 C8 C12 C11 59.43(16) . . . . ?
C9 C8 C12 Fe1 -59.67(15) . . . . ?
C10 C11 C12 C8 -0.1(3) . . . . ?
Fe1 C11 C12 C8 -59.25(15) . . . . ?
C10 C11 C12 Fe1 59.15(16) . . . . ?
N2 N1 C13 C18 -99.51(16) . . . . ?
C2 N1 C13 C18 82.1(2) . . . . ?
N2 N1 C13 C14 81.99(18) . . . . ?
C2 N1 C13 C14 -96.43(18) . . . . ?
C18 C13 C14 C15 0.4(2) . . . . ?
N1 C13 C14 C15 178.78(13) . . . . ?
C18 C13 C14 C19 178.53(15) . . . . ?
N1 C13 C14 C19 -3.1(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C19 C14 C15 C16 -177.88(16) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C14 C13 C18 C17 -0.7(2) . . . . ?
N1 C13 C18 C17 -179.10(13) . . . . ?
C14 C13 C18 C22 178.91(15) . . . . ?
N1 C13 C18 C22 0.5(2) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C16 C17 C18 C22 -179.26(16) . . . . ?
C15 C14 C19 C20 75.2(2) . . . . ?
C13 C14 C19 C20 -102.9(2) . . . . ?
C15 C14 C19 C21 -49.6(2) . . . . ?
C13 C14 C19 C21 132.31(19) . . . . ?
C13 C18 C22 C23 125.81(18) . . . . ?
C17 C18 C22 C23 -54.6(2) . . . . ?
C13 C18 C22 C24 -110.89(18) . . . . ?
C17 C18 C22 C24 68.7(2) . . . . ?
N2 N3 C25 C26 -78.33(17) . . . . ?
C1 N3 C25 C26 97.75(17) . . . . ?
N2 N3 C25 C30 103.24(16) . . . . ?
C1 N3 C25 C30 -80.68(19) . . . . ?
C30 C25 C26 C27 -0.4(2) . . . . ?
N3 C25 C26 C27 -178.70(13) . . . . ?
C30 C25 C26 C31 176.67(14) . . . . ?
N3 C25 C26 C31 -1.7(2) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C31 C26 C27 C28 -177.14(15) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -0.4(3) . . . . ?
C28 C29 C30 C34 -178.07(18) . . . . ?
C26 C25 C30 C29 0.5(2) . . . . ?
N3 C25 C30 C29 178.88(14) . . . . ?
C26 C25 C30 C34 178.21(16) . . . . ?
N3 C25 C30 C34 -3.5(2) . . . . ?
C25 C26 C31 C32 133.88(17) . . . . ?
C27 C26 C31 C32 -49.2(2) . . . . ?
C25 C26 C31 C33 -103.09(18) . . . . ?
C27 C26 C31 C33 73.8(2) . . . . ?
C29 C30 C34 C36 -39.7(3) . . . . ?
C25 C30 C34 C36 142.8(2) . . . . ?
C29 C30 C34 C35B 70.4(11) . . . . ?
C25 C30 C34 C35B -107.2(11) . . . . ?
C29 C30 C34 C35A 98.4(8) . . . . ?
C25 C30 C34 C35A -79.2(8) . . . . ?
N5 N6 C37 C38 0.71(15) . . . . ?
C61 N6 C37 C38 -174.71(12) . . . . ?
N5 N6 C37 Ag1 -164.51(9) . . . . ?
C61 N6 C37 Ag1 20.07(18) . . . . ?
N5 N4 C38 C37 0.48(15) . . . . ?
C49 N4 C38 C37 -176.37(12) . . . . ?
N5 N4 C38 C39 179.80(12) . . . . ?
C49 N4 C38 C39 2.9(2) . . . . ?
N6 C37 C38 N4 -0.67(14) . . . . ?
Ag1 C37 C38 N4 163.00(10) . . . . ?
N6 C37 C38 C39 -179.94(13) . . . . ?
Ag1 C37 C38 C39 -16.3(2) . . . . ?
N4 C38 C39 C43 -160.12(13) . . . . ?
C37 C38 C39 C43 19.0(2) . . . . ?
N4 C38 C39 C40 22.9(2) . . . . ?
C37 C38 C39 C40 -157.95(14) . . . . ?
N4 C38 C39 Fe2 112.66(13) . . . . ?
C37 C38 C39 Fe2 -68.19(17) . . . . ?
C43 C39 C40 C41 0.20(16) . . . . ?
C38 C39 C40 C41 177.57(13) . . . . ?
Fe2 C39 C40 C41 59.84(10) . . . . ?
C43 C39 C40 Fe2 -59.64(9) . . . . ?
C38 C39 C40 Fe2 117.73(14) . . . . ?
C39 C40 C41 C42 -0.15(17) . . . . ?
Fe2 C40 C41 C42 59.34(10) . . . . ?
C39 C40 C41 Fe2 -59.49(10) . . . . ?
C40 C41 C42 C43 0.04(17) . . . . ?
Fe2 C41 C42 C43 58.67(10) . . . . ?
C40 C41 C42 Fe2 -58.62(10) . . . . ?
C41 C42 C43 C39 0.08(16) . . . . ?
Fe2 C42 C43 C39 58.75(9) . . . . ?
C41 C42 C43 Fe2 -58.66(10) . . . . ?
C40 C39 C43 C42 -0.18(16) . . . . ?
C38 C39 C43 C42 -177.72(12) . . . . ?
Fe2 C39 C43 C42 -59.41(10) . . . . ?
C40 C39 C43 Fe2 59.23(9) . . . . ?
C38 C39 C43 Fe2 -118.31(13) . . . . ?
C48 C44 C45 C46 -0.3(2) . . . . ?
Fe2 C44 C45 C46 -60.16(13) . . . . ?
C48 C44 C45 Fe2 59.86(13) . . . . ?
C44 C45 C46 C47 0.3(2) . . . . ?
Fe2 C45 C46 C47 -59.33(13) . . . . ?
C44 C45 C46 Fe2 59.63(12) . . . . ?
C45 C46 C47 C48 -0.2(2) . . . . ?
Fe2 C46 C47 C48 -59.19(13) . . . . ?
C45 C46 C47 Fe2 59.01(13) . . . . ?
C45 C44 C48 C47 0.2(2) . . . . ?
Fe2 C44 C48 C47 60.03(13) . . . . ?
C45 C44 C48 Fe2 -59.83(13) . . . . ?
C46 C47 C48 C44 0.0(2) . . . . ?
Fe2 C47 C48 C44 -59.72(13) . . . . ?
C46 C47 C48 Fe2 59.71(13) . . . . ?
N5 N4 C49 C50 81.21(16) . . . . ?
C38 N4 C49 C50 -102.07(16) . . . . ?
N5 N4 C49 C54 -98.84(15) . . . . ?
C38 N4 C49 C54 77.88(18) . . . . ?
C54 C49 C50 C51 0.0(2) . . . . ?
N4 C49 C50 C51 179.97(13) . . . . ?
C54 C49 C50 C55 178.75(14) . . . . ?
N4 C49 C50 C55 -1.3(2) . . . . ?
C49 C50 C51 C52 -0.4(2) . . . . ?
C55 C50 C51 C52 -179.10(16) . . . . ?
C50 C51 C52 C53 0.2(3) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C52 C53 C54 C49 -0.5(3) . . . . ?
C52 C53 C54 C58 178.94(18) . . . . ?
C50 C49 C54 C53 0.4(2) . . . . ?
N4 C49 C54 C53 -179.53(14) . . . . ?
C50 C49 C54 C58 -179.05(14) . . . . ?
N4 C49 C54 C58 1.0(2) . . . . ?
C51 C50 C55 C56 74.78(19) . . . . ?
C49 C50 C55 C56 -103.90(16) . . . . ?
C51 C50 C55 C57 -49.4(2) . . . . ?
C49 C50 C55 C57 131.89(16) . . . . ?
C53 C54 C58 C60 65.2(2) . . . . ?
C49 C54 C58 C60 -115.39(17) . . . . ?
C53 C54 C58 C59 -59.4(2) . . . . ?
C49 C54 C58 C59 120.06(17) . . . . ?
N5 N6 C61 C62 -74.79(16) . . . . ?
C37 N6 C61 C62 100.49(16) . . . . ?
N5 N6 C61 C66 106.98(14) . . . . ?
C37 N6 C61 C66 -77.73(17) . . . . ?
C66 C61 C62 C63 3.7(2) . . . . ?
N6 C61 C62 C63 -174.39(13) . . . . ?
C66 C61 C62 C67 -176.02(14) . . . . ?
N6 C61 C62 C67 5.9(2) . . . . ?
C61 C62 C63 C64 -1.9(2) . . . . ?
C67 C62 C63 C64 177.80(15) . . . . ?
C62 C63 C64 C65 -1.0(3) . . . . ?
C63 C64 C65 C66 2.4(3) . . . . ?
C64 C65 C66 C61 -0.7(2) . . . . ?
C64 C65 C66 C70 -178.58(15) . . . . ?
C62 C61 C66 C65 -2.4(2) . . . . ?
N6 C61 C66 C65 175.70(12) . . . . ?
C62 C61 C66 C70 175.43(14) . . . . ?
N6 C61 C66 C70 -6.5(2) . . . . ?
C63 C62 C67 C69 88.47(18) . . . . ?
C61 C62 C67 C69 -91.80(18) . . . . ?
C63 C62 C67 C68 -36.2(2) . . . . ?
C61 C62 C67 C68 143.49(15) . . . . ?
C65 C66 C70 C71 96.37(18) . . . . ?
C61 C66 C70 C71 -81.36(18) . . . . ?
C65 C66 C70 C72 -27.7(2) . . . . ?
C61 C66 C70 C72 154.60(15) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_mo_DA0064_0m
_database_code_depnum_ccdc_archive 'CCDC 1858616'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-phenyl-gold
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Au Fe N3'
_chemical_formula_sum            'C42 H48 Au Fe N3'
_chemical_formula_weight         847.65

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'
Fe Fe 0.3463 0.8444 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7939(19)
_cell_length_b                   22.047(4)
_cell_length_c                   15.733(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.785(7)
_cell_angle_gamma                90
_cell_volume                     3743.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      27.217

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    4.334
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_measurement_device_type  'Bruker kappa Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            136890
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8341
_reflns_number_gt                7564
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTS (Sheldrick, 2015)'
_computing_structure_refinement  'Bruker SHELXTL, SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
; ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae et al., 2008)
;
_computing_publication_material  
'SHELXL-2014, PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+6.0718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_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         8341
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.078

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58630(2) 0.31358(2) 0.36801(2) 0.02083(3) Uani 1 1 d . . . . .
Fe1 Fe 0.47846(3) 0.43861(2) 0.16754(2) 0.02252(8) Uani 1 1 d . . . . .
N1 N 0.77865(17) 0.47769(9) 0.32416(12) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.86991(17) 0.44619(9) 0.36088(12) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.81675(17) 0.39234(9) 0.37395(12) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.6958(2) 0.38758(11) 0.34792(14) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.6718(2) 0.44515(10) 0.31478(14) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.4737(2) 0.24142(11) 0.39176(17) 0.0256(5) Uani 1 1 d . . . . .
C4 C 0.3890(2) 0.21800(13) 0.33125(18) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.3834 0.2369 0.2771 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3137(3) 0.16853(14) 0.3475(2) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.2567 0.1546 0.3052 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3216(3) 0.13973(14) 0.4247(2) 0.0404(7) Uani 1 1 d . . . . .
H6 H 0.2705 0.1056 0.4360 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4043(4) 0.16057(16) 0.4862(2) 0.0509(9) Uani 1 1 d . . . . .
H7 H 0.4098 0.1409 0.5398 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4794(4) 0.21043(15) 0.46903(19) 0.0441(8) Uani 1 1 d . . . . .
H8 H 0.5366 0.2238 0.5115 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5578(2) 0.46972(11) 0.27714(15) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.5437(2) 0.51830(12) 0.21736(17) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.6084 0.5426 0.1953 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4149(3) 0.52373(13) 0.19679(19) 0.0322(6) Uani 1 1 d . . . . .
H11 H 0.3789 0.5523 0.1586 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3500(2) 0.47904(14) 0.24338(18) 0.0320(6) Uani 1 1 d . . . . .
H12 H 0.2629 0.4728 0.2418 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4365(2) 0.44510(12) 0.29266(16) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.4179 0.4121 0.3292 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5855(4) 0.36833(18) 0.1306(2) 0.0556(11) Uani 1 1 d . . . . .
H14 H 0.6561 0.3534 0.1606 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5855(3) 0.41352(17) 0.0677(2) 0.0441(8) Uani 1 1 d . . . . .
H15 H 0.6561 0.4346 0.0477 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4626(3) 0.42204(15) 0.03936(18) 0.0388(7) Uani 1 1 d . . . . .
H16 H 0.4362 0.4499 -0.0033 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3858(3) 0.38274(16) 0.0844(2) 0.0453(8) Uani 1 1 d . . . . .
H17 H 0.2938 0.3791 0.0777 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4618(5) 0.34905(16) 0.1413(2) 0.0587(11) Uani 1 1 d . . . . .
H18 H 0.4345 0.3189 0.1799 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8004(2) 0.54113(10) 0.30606(15) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.8508(2) 0.55622(11) 0.22743(16) 0.0209(5) Uani 1 1 d . . . . .
C21 C 0.8697(2) 0.61776(12) 0.21161(18) 0.0276(6) Uani 1 1 d . . . . .
H21 H 0.9046 0.6303 0.1593 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8379(3) 0.66084(12) 0.2720(2) 0.0338(6) Uani 1 1 d . . . . .
H22 H 0.8513 0.7026 0.2604 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7871(3) 0.64400(12) 0.34852(19) 0.0310(6) Uani 1 1 d . . . . .
H23 H 0.7652 0.6743 0.3885 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7672(2) 0.58291(11) 0.36805(17) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.8862(2) 0.50829(12) 0.16302(16) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.8351 0.4714 0.1742 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8605(3) 0.52802(15) 0.07096(18) 0.0357(7) Uani 1 1 d . . . . .
H26A H 0.8759 0.4939 0.0326 0.054 Uiso 1 1 calc R U . . .
H26B H 0.9153 0.5618 0.0565 0.054 Uiso 1 1 calc R U . . .
H26C H 0.7740 0.5410 0.0649 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0222(2) 0.49087(13) 0.17544(18) 0.0306(6) Uani 1 1 d . . . . .
H27A H 1.0436 0.4589 0.1350 0.046 Uiso 1 1 calc R U . . .
H27B H 1.0356 0.4761 0.2336 0.046 Uiso 1 1 calc R U . . .
H27C H 1.0745 0.5265 0.1657 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7125(2) 0.56416(13) 0.45267(17) 0.0274(5) Uani 1 1 d . . . . .
H28 H 0.7142 0.5188 0.4551 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5773(3) 0.58388(19) 0.4589(2) 0.0487(9) Uani 1 1 d . . . . .
H29A H 0.5316 0.5706 0.4079 0.073 Uiso 1 1 calc R U . . .
H29B H 0.5731 0.6282 0.4634 0.073 Uiso 1 1 calc R U . . .
H29C H 0.5404 0.5655 0.5093 0.073 Uiso 1 1 calc R U . . .
C30 C 0.7896(3) 0.58752(19) 0.5277(2) 0.0478(9) Uani 1 1 d . . . . .
H30A H 0.8763 0.5755 0.5207 0.072 Uiso 1 1 calc R U . . .
H30B H 0.7580 0.5703 0.5805 0.072 Uiso 1 1 calc R U . . .
H30C H 0.7841 0.6319 0.5300 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8926(2) 0.34582(10) 0.41316(15) 0.0189(5) Uani 1 1 d . . . . .
C32 C 0.9722(2) 0.31285(11) 0.36141(16) 0.0230(5) Uani 1 1 d . . . . .
C33 C 1.0444(3) 0.26828(12) 0.40120(19) 0.0321(6) Uani 1 1 d . . . . .
H33 H 1.0998 0.2447 0.3684 0.038 Uiso 1 1 calc R U . . .
C34 C 1.0365(3) 0.25801(13) 0.4874(2) 0.0364(7) Uani 1 1 d . . . . .
H34 H 1.0861 0.2273 0.5132 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9573(3) 0.29190(13) 0.53669(19) 0.0322(6) Uani 1 1 d . . . . .
H35 H 0.9538 0.2844 0.5961 0.039 Uiso 1 1 calc R U . . .
C36 C 0.8823(2) 0.33694(11) 0.50071(16) 0.0230(5) Uani 1 1 d . . . . .
C37 C 0.9781(2) 0.32191(12) 0.26582(17) 0.0264(5) Uani 1 1 d . . . . .
H37 H 0.9343 0.3607 0.2520 0.032 Uiso 1 1 calc R U . . .
C38 C 0.9086(4) 0.27070(17) 0.2200(2) 0.0552(10) Uani 1 1 d . . . . .
H38A H 0.8229 0.2692 0.2399 0.083 Uiso 1 1 calc R U . . .
H38B H 0.9495 0.2320 0.2323 0.083 Uiso 1 1 calc R U . . .
H38C H 0.9087 0.2781 0.1586 0.083 Uiso 1 1 calc R U . . .
C39 C 1.1107(3) 0.32769(17) 0.2347(2) 0.0449(8) Uani 1 1 d . . . . .
H39A H 1.1097 0.3367 0.1737 0.067 Uiso 1 1 calc R U . . .
H39B H 1.1549 0.2895 0.2449 0.067 Uiso 1 1 calc R U . . .
H39C H 1.1527 0.3606 0.2656 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7969(2) 0.37463(13) 0.55582(17) 0.0277(6) Uani 1 1 d . . . . .
H40 H 0.7432 0.3996 0.5172 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7122(3) 0.33424(17) 0.6085(2) 0.0463(8) Uani 1 1 d . . . . .
H41A H 0.6569 0.3597 0.6422 0.069 Uiso 1 1 calc R U . . .
H41B H 0.7627 0.3088 0.6466 0.069 Uiso 1 1 calc R U . . .
H41C H 0.6628 0.3083 0.5705 0.069 Uiso 1 1 calc R U . . .
C42 C 0.8713(3) 0.41791(17) 0.6123(2) 0.0487(9) Uani 1 1 d . . . . .
H42A H 0.9200 0.4452 0.5767 0.073 Uiso 1 1 calc R U . . .
H42B H 0.9271 0.3946 0.6494 0.073 Uiso 1 1 calc R U . . .
H42C H 0.8146 0.4418 0.6470 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C3 2.040(3) . ?
Au1 C1 2.042(2) . ?
Fe1 C14 2.023(3) . ?
Fe1 C18 2.024(3) . ?
Fe1 C13 2.031(3) . ?
Fe1 C9 2.034(2) . ?
Fe1 C15 2.039(3) . ?
Fe1 C10 2.045(3) . ?
Fe1 C12 2.046(3) . ?
Fe1 C17 2.048(3) . ?
Fe1 C11 2.053(3) . ?
Fe1 C16 2.054(3) . ?
N1 N2 1.331(3) . ?
N1 C2 1.364(3) . ?
N1 C19 1.447(3) . ?
N2 N3 1.336(3) . ?
N3 C1 1.366(3) . ?
N3 C31 1.445(3) . ?
C1 C2 1.395(3) . ?
C2 C9 1.463(3) . ?
C3 C8 1.395(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.432(4) . ?
C9 C13 1.440(3) . ?
C10 C11 1.428(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.404(5) . ?
C14 C18 1.414(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(6) . ?
C17 H17 1.0000 . ?
C18 H18 0.9500 . ?
C19 C24 1.392(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.395(4) . ?
C20 C25 1.517(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.521(4) . ?
C25 C27 1.527(4) . ?
C25 C26 1.534(4) . ?
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 C30 1.524(4) . ?
C28 C29 1.527(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.397(4) . ?
C32 C37 1.519(4) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.521(4) . ?
C37 C39 1.524(4) . ?
C37 C38 1.530(4) . ?
C37 H37 1.0000 . ?
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 C42 1.525(4) . ?
C40 C41 1.529(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au1 C1 177.81(9) . . ?
C14 Fe1 C18 40.89(18) . . ?
C14 Fe1 C13 117.93(13) . . ?
C18 Fe1 C13 104.22(13) . . ?
C14 Fe1 C9 105.47(12) . . ?
C18 Fe1 C9 122.46(14) . . ?
C13 Fe1 C9 41.51(9) . . ?
C14 Fe1 C15 40.45(16) . . ?
C18 Fe1 C15 68.18(16) . . ?
C13 Fe1 C15 154.42(13) . . ?
C9 Fe1 C15 120.57(11) . . ?
C14 Fe1 C10 124.99(15) . . ?
C18 Fe1 C10 160.94(16) . . ?
C13 Fe1 C10 69.38(11) . . ?
C9 Fe1 C10 41.11(10) . . ?
C15 Fe1 C10 109.45(13) . . ?
C14 Fe1 C12 153.59(16) . . ?
C18 Fe1 C12 118.98(16) . . ?
C13 Fe1 C12 40.74(11) . . ?
C9 Fe1 C12 68.87(10) . . ?
C15 Fe1 C12 164.36(14) . . ?
C10 Fe1 C12 68.57(11) . . ?
C14 Fe1 C17 68.38(16) . . ?
C18 Fe1 C17 40.72(16) . . ?
C13 Fe1 C17 123.25(12) . . ?
C9 Fe1 C17 160.19(13) . . ?
C15 Fe1 C17 67.75(14) . . ?
C10 Fe1 C17 157.55(13) . . ?
C12 Fe1 C17 107.79(13) . . ?
C14 Fe1 C11 163.49(16) . . ?
C18 Fe1 C11 155.26(17) . . ?
C13 Fe1 C11 68.82(12) . . ?
C9 Fe1 C11 68.88(10) . . ?
C15 Fe1 C11 127.98(14) . . ?
C10 Fe1 C11 40.79(10) . . ?
C12 Fe1 C11 40.50(12) . . ?
C17 Fe1 C11 122.08(14) . . ?
C14 Fe1 C16 67.78(14) . . ?
C18 Fe1 C16 67.72(14) . . ?
C13 Fe1 C16 161.33(12) . . ?
C9 Fe1 C16 157.03(12) . . ?
C15 Fe1 C16 40.16(13) . . ?
C10 Fe1 C16 123.55(12) . . ?
C12 Fe1 C16 127.00(12) . . ?
C17 Fe1 C16 39.87(13) . . ?
C11 Fe1 C16 111.04(13) . . ?
N2 N1 C2 113.08(19) . . ?
N2 N1 C19 117.96(18) . . ?
C2 N1 C19 128.75(19) . . ?
N1 N2 N3 102.34(17) . . ?
N2 N3 C1 115.63(19) . . ?
N2 N3 C31 117.04(18) . . ?
C1 N3 C31 127.33(19) . . ?
N3 C1 C2 102.35(19) . . ?
N3 C1 Au1 124.59(17) . . ?
C2 C1 Au1 132.82(17) . . ?
N1 C2 C1 106.59(19) . . ?
N1 C2 C9 123.7(2) . . ?
C1 C2 C9 129.7(2) . . ?
C8 C3 C4 115.5(2) . . ?
C8 C3 Au1 121.5(2) . . ?
C4 C3 Au1 123.0(2) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 122.4(3) . . ?
C7 C8 H8 118.8 . . ?
C3 C8 H8 118.8 . . ?
C10 C9 C13 107.7(2) . . ?
C10 C9 C2 128.6(2) . . ?
C13 C9 C2 123.6(2) . . ?
C10 C9 Fe1 69.86(14) . . ?
C13 C9 Fe1 69.14(14) . . ?
C2 C9 Fe1 124.09(16) . . ?
C11 C10 C9 107.8(2) . . ?
C11 C10 Fe1 69.90(16) . . ?
C9 C10 Fe1 69.03(14) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.5 . . ?
C12 C11 C10 108.1(2) . . ?
C12 C11 Fe1 69.50(16) . . ?
C10 C11 Fe1 69.30(15) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Fe1 C11 H11 126.8 . . ?
C11 C12 C13 108.8(2) . . ?
C11 C12 Fe1 70.00(16) . . ?
C13 C12 Fe1 69.05(14) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Fe1 C12 H12 126.9 . . ?
C12 C13 C9 107.5(2) . . ?
C12 C13 Fe1 70.20(15) . . ?
C9 C13 Fe1 69.35(14) . . ?
C12 C13 H13 126.2 . . ?
C9 C13 H13 126.2 . . ?
Fe1 C13 H13 125.8 . . ?
C15 C14 C18 107.9(3) . . ?
C15 C14 Fe1 70.41(18) . . ?
C18 C14 Fe1 69.6(2) . . ?
C15 C14 H14 126.1 . . ?
C18 C14 H14 126.1 . . ?
Fe1 C14 H14 125.5 . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 Fe1 69.15(18) . . ?
C16 C15 Fe1 70.50(17) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 125.9 . . ?
C17 C16 C15 108.7(3) . . ?
C17 C16 Fe1 69.83(18) . . ?
C15 C16 Fe1 69.34(17) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
Fe1 C16 H16 126.8 . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 Fe1 70.31(17) . . ?
C18 C17 Fe1 68.74(19) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Fe1 C17 H17 126.2 . . ?
C14 C18 C17 107.8(3) . . ?
C14 C18 Fe1 69.5(2) . . ?
C17 C18 Fe1 70.5(2) . . ?
C14 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe1 C18 H18 125.5 . . ?
C24 C19 C20 124.7(2) . . ?
C24 C19 N1 117.2(2) . . ?
C20 C19 N1 118.0(2) . . ?
C21 C20 C19 116.7(2) . . ?
C21 C20 C25 121.3(2) . . ?
C19 C20 C25 122.0(2) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 116.2(2) . . ?
C19 C24 C28 122.7(2) . . ?
C23 C24 C28 121.1(2) . . ?
C20 C25 C27 109.9(2) . . ?
C20 C25 C26 112.9(2) . . ?
C27 C25 C26 110.7(2) . . ?
C20 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
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 . . ?
C24 C28 C30 111.8(2) . . ?
C24 C28 C29 111.2(2) . . ?
C30 C28 C29 111.5(3) . . ?
C24 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 124.1(2) . . ?
C32 C31 N3 118.0(2) . . ?
C36 C31 N3 117.9(2) . . ?
C31 C32 C33 116.7(2) . . ?
C31 C32 C37 122.9(2) . . ?
C33 C32 C37 120.3(2) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 116.5(2) . . ?
C35 C36 C40 120.7(2) . . ?
C31 C36 C40 122.8(2) . . ?
C32 C37 C39 112.4(2) . . ?
C32 C37 C38 110.0(2) . . ?
C39 C37 C38 111.5(3) . . ?
C32 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 110.8(2) . . ?
C36 C40 C41 111.2(2) . . ?
C42 C40 C41 111.3(3) . . ?
C36 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 0.3(2) . . . . ?
C19 N1 N2 N3 175.53(19) . . . . ?
N1 N2 N3 C1 -0.3(2) . . . . ?
N1 N2 N3 C31 179.36(18) . . . . ?
N2 N3 C1 C2 0.2(3) . . . . ?
C31 N3 C1 C2 -179.5(2) . . . . ?
N2 N3 C1 Au1 -174.82(15) . . . . ?
C31 N3 C1 Au1 5.6(3) . . . . ?
N2 N1 C2 C1 -0.2(3) . . . . ?
C19 N1 C2 C1 -174.8(2) . . . . ?
N2 N1 C2 C9 179.3(2) . . . . ?
C19 N1 C2 C9 4.7(4) . . . . ?
N3 C1 C2 N1 0.0(2) . . . . ?
Au1 C1 C2 N1 174.40(17) . . . . ?
N3 C1 C2 C9 -179.4(2) . . . . ?
Au1 C1 C2 C9 -5.1(4) . . . . ?
C8 C3 C4 C5 1.7(4) . . . . ?
Au1 C3 C4 C5 179.3(2) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C3 1.0(6) . . . . ?
C4 C3 C8 C7 -1.6(5) . . . . ?
Au1 C3 C8 C7 -179.3(3) . . . . ?
N1 C2 C9 C10 25.6(4) . . . . ?
C1 C2 C9 C10 -155.0(3) . . . . ?
N1 C2 C9 C13 -157.7(2) . . . . ?
C1 C2 C9 C13 21.7(4) . . . . ?
N1 C2 C9 Fe1 116.1(2) . . . . ?
C1 C2 C9 Fe1 -64.5(3) . . . . ?
C13 C9 C10 C11 0.4(3) . . . . ?
C2 C9 C10 C11 177.5(2) . . . . ?
Fe1 C9 C10 C11 59.35(18) . . . . ?
C13 C9 C10 Fe1 -58.98(17) . . . . ?
C2 C9 C10 Fe1 118.1(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
Fe1 C10 C11 C12 58.86(19) . . . . ?
C9 C10 C11 Fe1 -58.81(18) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
Fe1 C11 C12 C13 58.27(19) . . . . ?
C10 C11 C12 Fe1 -58.73(19) . . . . ?
C11 C12 C13 C9 0.7(3) . . . . ?
Fe1 C12 C13 C9 59.54(17) . . . . ?
C11 C12 C13 Fe1 -58.8(2) . . . . ?
C10 C9 C13 C12 -0.7(3) . . . . ?
C2 C9 C13 C12 -177.9(2) . . . . ?
Fe1 C9 C13 C12 -60.08(18) . . . . ?
C10 C9 C13 Fe1 59.43(17) . . . . ?
C2 C9 C13 Fe1 -117.8(2) . . . . ?
C18 C14 C15 C16 -0.2(4) . . . . ?
Fe1 C14 C15 C16 -60.0(2) . . . . ?
C18 C14 C15 Fe1 59.8(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
Fe1 C15 C16 C17 -58.9(2) . . . . ?
C14 C15 C16 Fe1 59.2(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
Fe1 C16 C17 C18 -58.8(2) . . . . ?
C15 C16 C17 Fe1 58.6(2) . . . . ?
C15 C14 C18 C17 0.1(4) . . . . ?
Fe1 C14 C18 C17 60.4(2) . . . . ?
C15 C14 C18 Fe1 -60.3(2) . . . . ?
C16 C17 C18 C14 0.1(4) . . . . ?
Fe1 C17 C18 C14 -59.7(2) . . . . ?
C16 C17 C18 Fe1 59.8(2) . . . . ?
N2 N1 C19 C24 -91.6(3) . . . . ?
C2 N1 C19 C24 82.7(3) . . . . ?
N2 N1 C19 C20 89.5(3) . . . . ?
C2 N1 C19 C20 -96.1(3) . . . . ?
C24 C19 C20 C21 0.8(4) . . . . ?
N1 C19 C20 C21 179.5(2) . . . . ?
C24 C19 C20 C25 179.3(2) . . . . ?
N1 C19 C20 C25 -1.9(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C25 C20 C21 C22 -179.2(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
N1 C19 C24 C23 -178.9(2) . . . . ?
C20 C19 C24 C28 179.9(2) . . . . ?
N1 C19 C24 C28 1.2(3) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C23 C24 C28 179.3(3) . . . . ?
C21 C20 C25 C27 86.3(3) . . . . ?
C19 C20 C25 C27 -92.3(3) . . . . ?
C21 C20 C25 C26 -37.8(3) . . . . ?
C19 C20 C25 C26 143.6(2) . . . . ?
C19 C24 C28 C30 122.7(3) . . . . ?
C23 C24 C28 C30 -57.2(4) . . . . ?
C19 C24 C28 C29 -112.0(3) . . . . ?
C23 C24 C28 C29 68.2(3) . . . . ?
N2 N3 C31 C32 -82.0(3) . . . . ?
C1 N3 C31 C32 97.6(3) . . . . ?
N2 N3 C31 C36 97.6(3) . . . . ?
C1 N3 C31 C36 -82.8(3) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
N3 C31 C32 C33 179.9(2) . . . . ?
C36 C31 C32 C37 177.7(2) . . . . ?
N3 C31 C32 C37 -2.8(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C37 C32 C33 C34 -177.5(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C40 -179.0(3) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
N3 C31 C36 C35 -179.6(2) . . . . ?
C32 C31 C36 C40 178.5(2) . . . . ?
N3 C31 C36 C40 -1.0(4) . . . . ?
C31 C32 C37 C39 132.5(3) . . . . ?
C33 C32 C37 C39 -50.2(3) . . . . ?
C31 C32 C37 C38 -102.5(3) . . . . ?
C33 C32 C37 C38 74.7(3) . . . . ?
C35 C36 C40 C42 70.4(4) . . . . ?
C31 C36 C40 C42 -108.2(3) . . . . ?
C35 C36 C40 C41 -54.0(4) . . . . ?
C31 C36 C40 C41 127.4(3) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_17mv_db9_daom003_0aff_pl
_database_code_depnum_ccdc_archive 'CCDC 1858619'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

# start Validation Reply Form
_vrf_PLAT972_17mv_db9_daom003_0aff_pl 
;
PROBLEM: Check Calcd Resid. Dens.  1.30A   From C21A           -4.60 eA-3  
RESPONSE: 
The structure was solved in P2(1)/n and P2(1) because the data was 
collected in a Monoclinic setting. The P2(1) solution gives a better solution
with R= 0.0527 and S= 1.173, but the alerts the A alerts became the B Alerts
with an added two B level Alerts:
"PLAT111_ALERT_2_B ADDSYM Detects New (Pseudo) Centre of Symmetry .    100 %Fit"
"PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............0.02538 Ang."

The raw data was then integrated in a Triclinc setting (the unit cell 
dimension stayed the same but the 90 angles diverted by 0.1 degrees or less from
the monoclinic unit cell) with the P-1 solution equalling the P2(1)/n alerts and
with the added suggestion of converting solution to P2(1)/n. The P1 solution
was equivalent to the P2(1) solution. However, the P2(1) and P1 solution had 
to be modelled by using an inversion twin with BASF= 0.5 because the Flack 
parameter was 0.5. However, the Z' in the P1 and P2(1) solutions are 8 and 4 
repectively, and the molecules had very distorted bond lengths (fixed with 
AFIX 66) and ADPs (fixed with RIGU, DELU, SIMU, ISOR, EADP) leading to an array
of B and C-alerts.

We believe this disortion from P2(1)/n comes about from the PF6 anion being 
disorded in their sites.

We have therefore submitted the P2(1)/n solution because we think this
model is the average one, leading to good geometries and angles and ADPs. 
And constraints and restraits has not been applied (expect for a RIGU 
instruction for the disorder PF6 anion).

We did try to regrow the crystals but it is a very difficult sample to
crystallise and the compound is also very light sensitive.

The calculated Residual Density alerts in A, B, and C sections are as a
consequence of our decision on publishing a P2(1)/n structure.
;
_vrf_PLAT977_17mv_db9_daom003_0aff_pl 
;
PROBLEM: Check Negative Difference Density on H34B             -2.94 eA-3  
RESPONSE: See above
;
_vrf_PLAT910_17mv_db9_daom003_0aff_pl 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: See above
;
_vrf_PLAT971_17mv_db9_daom003_0aff_pl 
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From Au1A            2.54 eA-3  
RESPONSE: See above
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 Au N3 P, F6 P'
_chemical_formula_sum            'C50 H54 Au F6 N3 P2'
_chemical_formula_weight         1069.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2845(10)
_cell_length_b                   34.873(3)
_cell_length_c                   22.3896(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.251(2)
_cell_angle_gamma                90
_cell_volume                     9407.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.3830
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.5872.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            190094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20475
_reflns_number_total             23549
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.301
_refine_diff_density_min         -4.244
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         23549
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+117.4469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F3B, F1B, P2B, F2B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3C, F1C, P1C, F2C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=Sof(P1C)=1-FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(P2B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15A(H15A), C18A(H18A), C27A(H27A), C30A(H30A), C15B(H15B), C18B(H18B),
 C27B(H27B), C30B(H30B)
4.b Me refined with riding coordinates:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,
 H19E,H19F), C20B(H20D,H20E,H20F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F),
 C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C23A(H23A), C24A(H24A), C25A(H25A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C50A(H50A), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B),
 C12B(H12B), C13B(H13B), C23B(H23B), C24B(H24B), C25B(H25B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B), C40B(H40B), C41B(H41B),
 C42B(H42B), C43B(H43B), C44B(H44B), C46B(H46B), C47B(H47B), C48B(H48B),
 C49B(H49B), C50B(H50B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.99633(2) 0.32413(2) 0.36756(2) 0.02447(7) Uani 1 1 d . . . . .
P1A P 0.98227(15) 0.33227(6) 0.46638(8) 0.0226(4) Uani 1 1 d . . . . .
N1A N 0.9258(5) 0.29365(17) 0.2419(3) 0.0229(12) Uani 1 1 d . . . . .
N2A N 0.9444(5) 0.28976(18) 0.1854(3) 0.0267(13) Uani 1 1 d . . . . .
N3A N 1.0358(5) 0.31031(18) 0.1866(3) 0.0258(13) Uani 1 1 d . . . . .
C1A C 1.0010(6) 0.3157(2) 0.2788(3) 0.0209(13) Uani 1 1 d . . . . .
C2A C 1.0732(6) 0.3272(2) 0.2419(3) 0.0222(14) Uani 1 1 d . . . . .
C3A C 1.1659(6) 0.3541(2) 0.2556(3) 0.0265(15) Uani 1 1 d . . . . .
C4A C 1.2727(8) 0.3440(3) 0.2523(5) 0.051(3) Uani 1 1 d . . . . .
H4A H 1.287647 0.319124 0.238667 0.062 Uiso 1 1 calc R . . . .
C5A C 1.3589(9) 0.3701(4) 0.2687(7) 0.070(4) Uani 1 1 d . . . . .
H5A H 1.432664 0.362764 0.266968 0.084 Uiso 1 1 calc R . . . .
C6A C 1.3381(9) 0.4063(3) 0.2874(4) 0.050(3) Uani 1 1 d . . . . .
H6A H 1.397152 0.424069 0.298529 0.060 Uiso 1 1 calc R . . . .
C7A C 1.2309(8) 0.4168(3) 0.2899(5) 0.048(2) Uani 1 1 d . . . . .
H7A H 1.215752 0.441944 0.302471 0.057 Uiso 1 1 calc R . . . .
C8A C 1.1451(7) 0.3906(3) 0.2741(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 1.071352 0.397868 0.276123 0.046 Uiso 1 1 calc R . . . .
C9A C 0.8289(6) 0.2747(2) 0.2562(3) 0.0232(14) Uani 1 1 d . . . . .
C10A C 0.8363(7) 0.2356(2) 0.2690(4) 0.0309(17) Uani 1 1 d . . . . .
C11A C 0.7437(8) 0.2188(3) 0.2853(4) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.744811 0.192136 0.294037 0.049 Uiso 1 1 calc R . . . .
C12A C 0.6501(8) 0.2399(3) 0.2891(4) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.588589 0.227808 0.301196 0.048 Uiso 1 1 calc R . . . .
C13A C 0.6459(7) 0.2785(2) 0.2754(4) 0.0331(18) Uani 1 1 d . . . . .
H13A H 0.581425 0.292865 0.278374 0.040 Uiso 1 1 calc R . . . .
C14A C 0.7351(6) 0.2968(2) 0.2571(3) 0.0265(15) Uani 1 1 d . . . . .
C15A C 0.9385(8) 0.2121(2) 0.2652(5) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.990660 0.228625 0.247446 0.050 Uiso 1 1 calc R . . . .
C16A C 0.9958(11) 0.2001(5) 0.3278(6) 0.081(4) Uani 1 1 d . . . . .
H16A H 1.061733 0.184972 0.324972 0.122 Uiso 1 1 calc R . . . .
H16B H 1.017987 0.222984 0.352683 0.122 Uiso 1 1 calc R . . . .
H16C H 0.945020 0.184654 0.346596 0.122 Uiso 1 1 calc R . . . .
C17A C 0.9086(10) 0.1777(3) 0.2240(7) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.871338 0.186323 0.183521 0.100 Uiso 1 1 calc R . . . .
H17B H 0.976211 0.163617 0.220695 0.100 Uiso 1 1 calc R . . . .
H17C H 0.858727 0.160790 0.241173 0.100 Uiso 1 1 calc R . . . .
C18A C 0.7252(7) 0.3391(2) 0.2399(4) 0.0313(17) Uani 1 1 d . . . . .
H18A H 0.794675 0.346908 0.226127 0.038 Uiso 1 1 calc R . . . .
C19A C 0.7136(8) 0.3642(2) 0.2941(4) 0.0373(19) Uani 1 1 d . . . . .
H19A H 0.707404 0.391110 0.281513 0.056 Uiso 1 1 calc R . . . .
H19B H 0.646852 0.356616 0.309099 0.056 Uiso 1 1 calc R . . . .
H19C H 0.778963 0.360841 0.326636 0.056 Uiso 1 1 calc R . . . .
C20A C 0.6272(8) 0.3449(3) 0.1864(4) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.637105 0.328500 0.152313 0.065 Uiso 1 1 calc R . . . .
H20B H 0.557845 0.338144 0.199182 0.065 Uiso 1 1 calc R . . . .
H20C H 0.624322 0.371825 0.173479 0.065 Uiso 1 1 calc R . . . .
C21A C 1.0744(7) 0.3133(2) 0.1290(4) 0.0320(18) Uani 1 1 d . . . . .
C22A C 1.0287(7) 0.3432(3) 0.0909(3) 0.036(2) Uani 1 1 d . . . . .
C23A C 1.0504(8) 0.3423(3) 0.0309(4) 0.049(3) Uani 1 1 d . . . . .
H23A H 1.020615 0.361428 0.002139 0.059 Uiso 1 1 calc R . . . .
C24A C 1.1158(9) 0.3130(3) 0.0150(4) 0.054(3) Uani 1 1 d . . . . .
H24A H 1.127988 0.311986 -0.025611 0.064 Uiso 1 1 calc R . . . .
C25A C 1.1641(10) 0.2851(3) 0.0562(5) 0.055(3) Uani 1 1 d . . . . .
H25A H 1.212224 0.266420 0.044375 0.066 Uiso 1 1 calc R . . . .
C26A C 1.1416(9) 0.2846(3) 0.1148(4) 0.043(2) Uani 1 1 d . . . . .
C27A C 0.9558(7) 0.3738(3) 0.1099(4) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.968089 0.373419 0.155414 0.055 Uiso 1 1 calc R . . . .
C28A C 0.8333(9) 0.3655(5) 0.0860(6) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.788180 0.385801 0.099089 0.121 Uiso 1 1 calc R . . . .
H28B H 0.819061 0.364429 0.041364 0.121 Uiso 1 1 calc R . . . .
H28C H 0.813815 0.340773 0.101985 0.121 Uiso 1 1 calc R . . . .
C29A C 0.9849(11) 0.4140(4) 0.0909(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.935356 0.432760 0.104298 0.100 Uiso 1 1 calc R . . . .
H29B H 1.061988 0.419941 0.109688 0.100 Uiso 1 1 calc R . . . .
H29C H 0.976182 0.415092 0.046467 0.100 Uiso 1 1 calc R . . . .
C30A C 1.1901(13) 0.2533(3) 0.1581(6) 0.075(4) Uani 1 1 d . . . . .
H30A H 1.182206 0.261591 0.199797 0.090 Uiso 1 1 calc R . . . .
C31A C 1.1219(18) 0.2163(4) 0.1434(8) 0.115(7) Uani 1 1 d . . . . .
H31A H 1.153901 0.196038 0.171775 0.173 Uiso 1 1 calc R . . . .
H31B H 1.045042 0.221048 0.147474 0.173 Uiso 1 1 calc R . . . .
H31C H 1.123277 0.208288 0.101614 0.173 Uiso 1 1 calc R . . . .
C32A C 1.3150(15) 0.2471(5) 0.1599(8) 0.114(7) Uani 1 1 d . . . . .
H32A H 1.342385 0.226448 0.188692 0.171 Uiso 1 1 calc R . . . .
H32B H 1.326402 0.239977 0.119225 0.171 Uiso 1 1 calc R . . . .
H32C H 1.355492 0.270771 0.172968 0.171 Uiso 1 1 calc R . . . .
C33A C 0.8381(6) 0.3264(2) 0.4741(3) 0.0257(15) Uani 1 1 d . . . . .
C34A C 0.7900(7) 0.3493(3) 0.5126(4) 0.0356(18) Uani 1 1 d . . . . .
H34A H 0.833031 0.367805 0.537951 0.043 Uiso 1 1 calc R . . . .
C35A C 0.6764(8) 0.3445(3) 0.5136(5) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.642652 0.359788 0.540054 0.054 Uiso 1 1 calc R . . . .
C36A C 0.6144(8) 0.3179(3) 0.4766(5) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.537257 0.315437 0.476301 0.058 Uiso 1 1 calc R . . . .
C37A C 0.6641(8) 0.2951(3) 0.4402(4) 0.048(2) Uani 1 1 d . . . . .
H37A H 0.621299 0.275727 0.416547 0.058 Uiso 1 1 calc R . . . .
C38A C 0.7750(7) 0.2992(3) 0.4366(4) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.807105 0.283872 0.409478 0.046 Uiso 1 1 calc R . . . .
C39A C 1.0227(6) 0.3800(2) 0.4938(4) 0.0274(16) Uani 1 1 d . . . . .
C40A C 1.0061(7) 0.4096(2) 0.4521(5) 0.039(2) Uani 1 1 d . . . . .
H40A H 0.974689 0.404407 0.410648 0.047 Uiso 1 1 calc R . . . .
C41A C 1.0348(9) 0.4468(3) 0.4701(6) 0.056(3) Uani 1 1 d . . . . .
H41A H 1.024406 0.466997 0.441001 0.067 Uiso 1 1 calc R . . . .
C42A C 1.0785(8) 0.4545(3) 0.5304(6) 0.056(3) Uani 1 1 d . . . . .
H42A H 1.096713 0.480167 0.542878 0.067 Uiso 1 1 calc R . . . .
C43A C 1.0960(8) 0.4254(3) 0.5727(5) 0.048(2) Uani 1 1 d . . . . .
H43A H 1.126086 0.430925 0.614156 0.058 Uiso 1 1 calc R . . . .
C44A C 1.0694(7) 0.3877(3) 0.5546(4) 0.0383(19) Uani 1 1 d . . . . .
H44A H 1.082936 0.367370 0.583385 0.046 Uiso 1 1 calc R . . . .
C45A C 1.0641(6) 0.2979(2) 0.5180(3) 0.0233(14) Uani 1 1 d . . . . .
C46A C 1.1517(6) 0.2803(2) 0.4993(4) 0.0301(16) Uani 1 1 d . . . . .
H46A H 1.166464 0.285272 0.459903 0.036 Uiso 1 1 calc R . . . .
C47A C 1.2187(7) 0.2551(3) 0.5388(4) 0.041(2) Uani 1 1 d . . . . .
H47A H 1.279523 0.242768 0.526264 0.049 Uiso 1 1 calc R . . . .
C48A C 1.1974(8) 0.2481(3) 0.5948(5) 0.049(2) Uani 1 1 d . . . . .
H48A H 1.243698 0.231010 0.621537 0.059 Uiso 1 1 calc R . . . .
C49A C 1.1097(9) 0.2654(3) 0.6132(4) 0.050(3) Uani 1 1 d . . . . .
H49A H 1.095324 0.260259 0.652627 0.061 Uiso 1 1 calc R . . . .
C50A C 1.0412(8) 0.2905(3) 0.5746(4) 0.038(2) Uani 1 1 d . . . . .
H50A H 0.979645 0.302321 0.587146 0.045 Uiso 1 1 calc R . . . .
Au1B Au 0.57075(2) 0.56698(2) 0.27313(2) 0.02422(7) Uani 1 1 d . . . . .
P1B P 0.53838(16) 0.55010(6) 0.36675(8) 0.0244(4) Uani 1 1 d . . . . .
N1B N 0.5028(5) 0.56177(16) 0.1403(3) 0.0187(11) Uani 1 1 d . . . . .
N2B N 0.5185(5) 0.56629(18) 0.0835(3) 0.0225(12) Uani 1 1 d . . . . .
N3B N 0.6165(5) 0.58397(17) 0.0912(3) 0.0208(12) Uani 1 1 d . . . . .
C1B C 0.5868(5) 0.5757(2) 0.1844(3) 0.0200(13) Uani 1 1 d . . . . .
C2B C 0.6619(6) 0.5903(2) 0.1520(3) 0.0209(13) Uani 1 1 d . . . . .
C3B C 0.7707(6) 0.6074(2) 0.1740(3) 0.0233(14) Uani 1 1 d . . . . .
C4B C 0.8296(7) 0.5973(3) 0.2308(4) 0.040(2) Uani 1 1 d . . . . .
H4B H 0.798756 0.579217 0.254511 0.048 Uiso 1 1 calc R . . . .
C5B C 0.9333(8) 0.6131(3) 0.2542(5) 0.054(3) Uani 1 1 d . . . . .
H5B H 0.971436 0.606386 0.293894 0.065 Uiso 1 1 calc R . . . .
C6B C 0.9805(7) 0.6385(3) 0.2195(5) 0.043(2) Uani 1 1 d . . . . .
H6B H 1.051287 0.649283 0.235119 0.052 Uiso 1 1 calc R . . . .
C7B C 0.9249(7) 0.6481(2) 0.1624(4) 0.038(2) Uani 1 1 d . . . . .
H7B H 0.958007 0.665311 0.138192 0.045 Uiso 1 1 calc R . . . .
C8B C 0.8207(7) 0.6330(2) 0.1395(4) 0.0295(16) Uani 1 1 d . . . . .
H8B H 0.782714 0.640182 0.099921 0.035 Uiso 1 1 calc R . . . .
C9B C 0.4057(6) 0.5401(2) 0.1487(3) 0.0217(14) Uani 1 1 d . . . . .
C10B C 0.4206(6) 0.5008(2) 0.1588(3) 0.0236(14) Uani 1 1 d . . . . .
C11B C 0.3269(6) 0.4804(2) 0.1675(4) 0.0285(16) Uani 1 1 d . . . . .
H11B H 0.332399 0.453541 0.174375 0.034 Uiso 1 1 calc R . . . .
C12B C 0.2264(6) 0.4986(3) 0.1664(3) 0.0306(17) Uani 1 1 d . . . . .
H12B H 0.163861 0.483998 0.172062 0.037 Uiso 1 1 calc R . . . .
C13B C 0.2159(6) 0.5377(3) 0.1570(4) 0.0311(17) Uani 1 1 d . . . . .
H13B H 0.146312 0.549697 0.156382 0.037 Uiso 1 1 calc R . . . .
C14B C 0.3066(6) 0.5597(2) 0.1485(3) 0.0235(14) Uani 1 1 d . . . . .
C15B C 0.5314(6) 0.4810(2) 0.1610(4) 0.0309(17) Uani 1 1 d . . . . .
H15B H 0.590293 0.501122 0.169161 0.037 Uiso 1 1 calc R . . . .
C16B C 0.5578(9) 0.4517(3) 0.2111(5) 0.052(3) Uani 1 1 d . . . . .
H16D H 0.629884 0.439897 0.210222 0.078 Uiso 1 1 calc R . . . .
H16E H 0.560409 0.464177 0.250543 0.078 Uiso 1 1 calc R . . . .
H16F H 0.500168 0.431811 0.205151 0.078 Uiso 1 1 calc R . . . .
C17B C 0.5352(9) 0.4632(3) 0.0983(5) 0.054(3) Uani 1 1 d . . . . .
H17D H 0.517744 0.482974 0.066767 0.081 Uiso 1 1 calc R . . . .
H17E H 0.609679 0.453032 0.098662 0.081 Uiso 1 1 calc R . . . .
H17F H 0.480762 0.442444 0.089784 0.081 Uiso 1 1 calc R . . . .
C18B C 0.2959(7) 0.6028(2) 0.1421(4) 0.0348(18) Uani 1 1 d . . . . .
H18B H 0.364341 0.612871 0.129548 0.042 Uiso 1 1 calc R . . . .
C19B C 0.2886(8) 0.6206(3) 0.2035(5) 0.045(2) Uani 1 1 d . . . . .
H19D H 0.281720 0.648538 0.199100 0.068 Uiso 1 1 calc R . . . .
H19E H 0.223603 0.610395 0.217399 0.068 Uiso 1 1 calc R . . . .
H19F H 0.355883 0.614398 0.233279 0.068 Uiso 1 1 calc R . . . .
C20B C 0.1950(9) 0.6142(3) 0.0928(5) 0.054(3) Uani 1 1 d . . . . .
H20D H 0.190342 0.642249 0.089857 0.081 Uiso 1 1 calc R . . . .
H20E H 0.203349 0.603527 0.053533 0.081 Uiso 1 1 calc R . . . .
H20F H 0.127029 0.604176 0.103853 0.081 Uiso 1 1 calc R . . . .
C21B C 0.6556(6) 0.5925(2) 0.0355(3) 0.0248(15) Uani 1 1 d . . . . .
C22B C 0.6149(6) 0.6258(2) 0.0043(4) 0.0302(17) Uani 1 1 d . . . . .
C23B C 0.6453(7) 0.6319(3) -0.0520(4) 0.0334(18) Uani 1 1 d . . . . .
H23B H 0.617924 0.653801 -0.075520 0.040 Uiso 1 1 calc R . . . .
C24B C 0.7144(8) 0.6066(3) -0.0738(4) 0.039(2) Uani 1 1 d . . . . .
H24B H 0.733338 0.611043 -0.112400 0.047 Uiso 1 1 calc R . . . .
C25B C 0.7565(7) 0.5748(3) -0.0401(4) 0.0348(18) Uani 1 1 d . . . . .
H25B H 0.805999 0.558190 -0.055376 0.042 Uiso 1 1 calc R . . . .
C26B C 0.7280(6) 0.5666(2) 0.0158(4) 0.0291(16) Uani 1 1 d . . . . .
C27B C 0.5410(7) 0.6539(2) 0.0289(4) 0.0359(19) Uani 1 1 d . . . . .
H27B H 0.549620 0.649626 0.073696 0.043 Uiso 1 1 calc R . . . .
C28B C 0.4179(8) 0.6474(4) -0.0009(5) 0.055(3) Uani 1 1 d . . . . .
H28D H 0.371448 0.665880 0.015617 0.083 Uiso 1 1 calc R . . . .
H28E H 0.408163 0.650868 -0.045043 0.083 Uiso 1 1 calc R . . . .
H28F H 0.396102 0.621279 0.007913 0.083 Uiso 1 1 calc R . . . .
C29B C 0.5719(9) 0.6956(3) 0.0184(5) 0.047(2) Uani 1 1 d . . . . .
H29D H 0.522107 0.712830 0.034984 0.070 Uiso 1 1 calc R . . . .
H29E H 0.648678 0.700331 0.039006 0.070 Uiso 1 1 calc R . . . .
H29F H 0.564556 0.700271 -0.025314 0.070 Uiso 1 1 calc R . . . .
C30B C 0.7754(7) 0.5316(2) 0.0515(4) 0.0316(17) Uani 1 1 d . . . . .
H30B H 0.740012 0.529517 0.087943 0.038 Uiso 1 1 calc R . . . .
C31B C 0.7488(9) 0.4949(3) 0.0143(4) 0.044(2) Uani 1 1 d . . . . .
H31D H 0.780638 0.472859 0.038692 0.066 Uiso 1 1 calc R . . . .
H31E H 0.668086 0.491830 0.002825 0.066 Uiso 1 1 calc R . . . .
H31F H 0.780436 0.496525 -0.022567 0.066 Uiso 1 1 calc R . . . .
C32B C 0.8997(9) 0.5367(3) 0.0741(5) 0.055(3) Uani 1 1 d . . . . .
H32D H 0.929975 0.513898 0.097134 0.083 Uiso 1 1 calc R . . . .
H32E H 0.936111 0.540085 0.039187 0.083 Uiso 1 1 calc R . . . .
H32F H 0.913044 0.559296 0.100433 0.083 Uiso 1 1 calc R . . . .
C33B C 0.3919(6) 0.5487(2) 0.3698(3) 0.0271(15) Uani 1 1 d . . . . .
C34B C 0.3561(7) 0.5535(3) 0.4246(4) 0.0364(19) Uani 1 1 d . . . . .
H34B H 0.407708 0.559490 0.460760 0.044 Uiso 1 1 calc R . . . .
C35B C 0.2435(8) 0.5493(3) 0.4258(5) 0.046(2) Uani 1 1 d . . . . .
H35B H 0.217467 0.553041 0.462601 0.055 Uiso 1 1 calc R . . . .
C36B C 0.1705(8) 0.5398(3) 0.3729(4) 0.045(2) Uani 1 1 d . . . . .
H36B H 0.093984 0.536913 0.373801 0.054 Uiso 1 1 calc R . . . .
C37B C 0.2056(7) 0.5344(3) 0.3193(4) 0.046(2) Uani 1 1 d . . . . .
H37B H 0.153763 0.527687 0.283533 0.055 Uiso 1 1 calc R . . . .
C38B C 0.3188(7) 0.5389(3) 0.3169(4) 0.039(2) Uani 1 1 d . . . . .
H38B H 0.344223 0.535234 0.279860 0.047 Uiso 1 1 calc R . . . .
C39B C 0.6014(6) 0.5800(2) 0.4309(4) 0.0293(16) Uani 1 1 d . . . . .
C40B C 0.5945(7) 0.6196(3) 0.4231(5) 0.040(2) Uani 1 1 d . . . . .
H40B H 0.559780 0.630130 0.385018 0.048 Uiso 1 1 calc R . . . .
C41B C 0.6385(9) 0.6433(3) 0.4709(5) 0.052(3) Uani 1 1 d . . . . .
H41B H 0.635590 0.670295 0.465244 0.062 Uiso 1 1 calc R . . . .
C42B C 0.6862(8) 0.6285(3) 0.5264(5) 0.053(3) Uani 1 1 d . . . . .
H42B H 0.712839 0.645159 0.559614 0.064 Uiso 1 1 calc R . . . .
C43B C 0.6958(8) 0.5890(3) 0.5343(4) 0.051(3) Uani 1 1 d . . . . .
H43B H 0.731169 0.578700 0.572440 0.061 Uiso 1 1 calc R . . . .
C44B C 0.6536(7) 0.5648(3) 0.4864(4) 0.0377(19) Uani 1 1 d . . . . .
H44B H 0.660362 0.537756 0.491438 0.045 Uiso 1 1 calc R . . . .
C45B C 0.5862(6) 0.5013(2) 0.3848(3) 0.0250(15) Uani 1 1 d . . . . .
C46B C 0.6920(7) 0.4916(3) 0.3741(4) 0.0321(17) Uani 1 1 d . . . . .
H46B H 0.736282 0.510367 0.359530 0.039 Uiso 1 1 calc R . . . .
C47B C 0.7310(8) 0.4546(3) 0.3849(4) 0.0386(19) Uani 1 1 d . . . . .
H47B H 0.802181 0.448084 0.377366 0.046 Uiso 1 1 calc R . . . .
C48B C 0.6679(8) 0.4271(3) 0.4064(4) 0.041(2) Uani 1 1 d . . . . .
H48B H 0.696400 0.401928 0.415125 0.050 Uiso 1 1 calc R . . . .
C49B C 0.5621(7) 0.4364(3) 0.4153(4) 0.0367(19) Uani 1 1 d . . . . .
H49B H 0.516040 0.417193 0.427547 0.044 Uiso 1 1 calc R . . . .
C50B C 0.5240(8) 0.4738(3) 0.4063(4) 0.040(2) Uani 1 1 d . . . . .
H50B H 0.453825 0.480489 0.415139 0.048 Uiso 1 1 calc R . . . .
P2A P 0.3394(2) 0.24537(8) 0.36359(14) 0.0468(6) Uani 1 1 d . . . . .
F1A F 0.3331(10) 0.2119(3) 0.3162(4) 0.117(4) Uani 1 1 d . . . . .
F2A F 0.2718(6) 0.2200(2) 0.4023(3) 0.0713(19) Uani 1 1 d . . . . .
F3A F 0.3526(10) 0.2771(3) 0.4130(5) 0.137(5) Uani 1 1 d . . . . .
F4A F 0.4085(6) 0.2704(2) 0.3249(4) 0.082(2) Uani 1 1 d . . . . .
F5A F 0.2300(6) 0.2630(3) 0.3282(5) 0.135(5) Uani 1 1 d . . . . .
F6A F 0.4537(7) 0.2274(3) 0.3967(5) 0.103(3) Uani 1 1 d . . . . .
F1B F 0.9019(19) 0.5126(6) 0.2991(9) 0.074(5) Uani 0.368(12) 1 d . U P A 1
F2B F 0.980(2) 0.5149(8) 0.2265(12) 0.080(5) Uani 0.368(12) 1 d . U P A 1
F3B F 0.929(3) 0.4498(8) 0.2046(11) 0.113(6) Uani 0.368(12) 1 d . U P A 1
F4B F 0.827(3) 0.4541(8) 0.2728(13) 0.101(6) Uani 0.368(12) 1 d . U P A 1
F5B F 0.817(2) 0.4991(8) 0.2014(11) 0.095(5) Uani 0.368(12) 1 d . U P A 1
F6B F 1.015(2) 0.4683(6) 0.2991(10) 0.081(5) Uani 0.368(12) 1 d . U P A 1
P2B P 0.905(2) 0.4803(10) 0.2486(13) 0.077(4) Uani 0.368(12) 1 d . U P A 1
F1C F 0.7922(9) 0.4991(4) 0.2577(7) 0.086(3) Uani 0.632(12) 1 d . U P A 2
F2C F 0.9483(13) 0.5231(5) 0.2342(11) 0.107(5) Uani 0.632(12) 1 d . U P A 2
F3C F 1.0097(9) 0.4655(4) 0.2296(7) 0.083(4) Uani 0.632(12) 1 d . U P A 2
F4C F 0.8602(11) 0.4396(4) 0.2594(10) 0.103(4) Uani 0.632(12) 1 d . U P A 2
F5C F 0.8415(11) 0.4778(5) 0.1768(6) 0.084(3) Uani 0.632(12) 1 d . U P A 2
F6C F 0.9531(14) 0.4860(8) 0.3155(7) 0.137(5) Uani 0.632(12) 1 d . U P A 2
P1C P 0.9037(7) 0.4809(4) 0.2480(6) 0.048(2) Uani 0.632(12) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A P1A 2.2705(18) . ?
Au1A C1A 2.021(7) . ?
P1A C33A 1.825(8) . ?
P1A C39A 1.811(8) . ?
P1A C45A 1.824(7) . ?
N1A N2A 1.335(8) . ?
N1A C1A 1.352(9) . ?
N1A C9A 1.452(9) . ?
N2A N3A 1.328(8) . ?
N3A C2A 1.366(9) . ?
N3A C21A 1.462(9) . ?
C1A C2A 1.385(10) . ?
C2A C3A 1.462(10) . ?
C3A C4A 1.374(12) . ?
C3A C8A 1.377(11) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.389(15) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.370(17) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.379(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.388(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.392(10) . ?
C9A C14A 1.390(10) . ?
C10A C11A 1.390(11) . ?
C10A C15A 1.515(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.380(12) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.396(11) . ?
C14A C18A 1.525(11) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.498(16) . ?
C15A C17A 1.516(14) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 1.0000 . ?
C18A C19A 1.524(12) . ?
C18A C20A 1.537(12) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.393(13) . ?
C21A C26A 1.375(13) . ?
C22A C23A 1.418(11) . ?
C22A C27A 1.507(14) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.389(16) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.393(16) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.393(12) . ?
C26A C30A 1.504(16) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.524(14) . ?
C27A C29A 1.528(15) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 1.0000 . ?
C30A C31A 1.54(2) . ?
C30A C32A 1.54(2) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.388(11) . ?
C33A C38A 1.398(11) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.410(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.370(15) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.367(15) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.387(12) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.380(12) . ?
C39A C44A 1.395(12) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.384(13) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.379(16) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.378(16) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.396(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.373(10) . ?
C45A C50A 1.375(10) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.398(11) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.352(14) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.368(15) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.392(13) . ?
C50A H50A 0.9500 . ?
Au1B P1B 2.2855(19) . ?
Au1B C1B 2.058(7) . ?
P1B C33B 1.815(8) . ?
P1B C39B 1.821(8) . ?
P1B C45B 1.821(8) . ?
N1B N2B 1.333(8) . ?
N1B C1B 1.371(8) . ?
N1B C9B 1.455(8) . ?
N2B N3B 1.334(8) . ?
N3B C2B 1.384(9) . ?
N3B C21B 1.453(9) . ?
C1B C2B 1.376(10) . ?
C2B C3B 1.458(9) . ?
C3B C4B 1.381(11) . ?
C3B C8B 1.400(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.393(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.378(14) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.368(14) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.387(11) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.396(10) . ?
C9B C14B 1.395(10) . ?
C10B C11B 1.399(10) . ?
C10B C15B 1.518(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.384(11) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.382(12) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.398(10) . ?
C14B C18B 1.513(11) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.505(12) . ?
C15B C17B 1.542(13) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18B 1.0000 . ?
C18B C19B 1.526(13) . ?
C18B C20B 1.543(13) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.396(11) . ?
C21B C26B 1.397(11) . ?
C22B C23B 1.399(11) . ?
C22B C27B 1.512(12) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.378(13) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.385(13) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.393(11) . ?
C26B C30B 1.513(11) . ?
C27B H27B 1.0000 . ?
C27B C28B 1.545(13) . ?
C27B C29B 1.531(12) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30B 1.0000 . ?
C30B C31B 1.525(12) . ?
C30B C32B 1.522(13) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.391(10) . ?
C33B C38B 1.382(10) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.396(12) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.379(14) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.365(13) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.411(12) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.390(12) . ?
C39B C44B 1.389(12) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.377(13) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.369(16) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.389(16) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.386(12) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.407(11) . ?
C45B C50B 1.370(12) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.379(12) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.380(13) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.391(13) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.388(12) . ?
C50B H50B 0.9500 . ?
P2A F1A 1.570(9) . ?
P2A F2A 1.581(7) . ?
P2A F3A 1.551(8) . ?
P2A F4A 1.587(7) . ?
P2A F5A 1.548(9) . ?
P2A F6A 1.584(8) . ?
F1B P2B 1.60(4) . ?
F2B P2B 1.65(4) . ?
F3B P2B 1.51(4) . ?
F4B P2B 1.50(4) . ?
F5B P2B 1.51(4) . ?
F6B P2B 1.64(3) . ?
F1C P1C 1.563(15) . ?
F2C P1C 1.62(2) . ?
F3C P1C 1.537(14) . ?
F4C P1C 1.573(19) . ?
F5C P1C 1.632(19) . ?
F6C P1C 1.52(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Au1A P1A 177.1(2) . . ?
C33A P1A Au1A 109.8(2) . . ?
C39A P1A Au1A 112.2(3) . . ?
C39A P1A C33A 106.2(4) . . ?
C39A P1A C45A 107.9(4) . . ?
C45A P1A Au1A 113.5(2) . . ?
C45A P1A C33A 107.0(3) . . ?
N2A N1A C1A 114.4(6) . . ?
N2A N1A C9A 117.5(6) . . ?
C1A N1A C9A 128.1(6) . . ?
N3A N2A N1A 103.1(6) . . ?
N2A N3A C2A 112.6(6) . . ?
N2A N3A C21A 116.1(6) . . ?
C2A N3A C21A 131.2(6) . . ?
N1A C1A Au1A 122.4(5) . . ?
N1A C1A C2A 103.9(6) . . ?
C2A C1A Au1A 133.6(5) . . ?
N3A C2A C1A 106.0(6) . . ?
N3A C2A C3A 125.3(6) . . ?
C1A C2A C3A 128.6(7) . . ?
C4A C3A C2A 122.4(8) . . ?
C4A C3A C8A 119.3(8) . . ?
C8A C3A C2A 118.3(7) . . ?
C3A C4A H4A 119.9 . . ?
C3A C4A C5A 120.2(10) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(10) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.2 . . ?
C5A C6A C7A 119.6(9) . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 119.9(10) . . ?
C8A C7A H7A 120.0 . . ?
C3A C8A C7A 120.6(9) . . ?
C3A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C10A C9A N1A 117.9(7) . . ?
C14A C9A N1A 117.9(6) . . ?
C14A C9A C10A 124.2(7) . . ?
C9A C10A C15A 122.7(7) . . ?
C11A C10A C9A 116.2(8) . . ?
C11A C10A C15A 121.1(7) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A C10A 121.7(8) . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.1(8) . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A H13A 119.6 . . ?
C12A C13A C14A 120.9(8) . . ?
C14A C13A H13A 119.6 . . ?
C9A C14A C13A 116.8(7) . . ?
C9A C14A C18A 124.0(7) . . ?
C13A C14A C18A 119.2(7) . . ?
C10A C15A H15A 108.2 . . ?
C10A C15A C17A 110.9(8) . . ?
C16A C15A C10A 109.9(8) . . ?
C16A C15A H15A 108.2 . . ?
C16A C15A C17A 111.3(10) . . ?
C17A C15A H15A 108.2 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C18A H18A 108.0 . . ?
C14A C18A C20A 109.6(7) . . ?
C19A C18A C14A 111.6(7) . . ?
C19A C18A H18A 108.0 . . ?
C19A C18A C20A 111.4(7) . . ?
C20A C18A H18A 108.0 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A N3A 115.7(7) . . ?
C26A C21A N3A 117.6(8) . . ?
C26A C21A C22A 126.3(8) . . ?
C21A C22A C23A 115.8(9) . . ?
C21A C22A C27A 123.1(7) . . ?
C23A C22A C27A 121.0(9) . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A C22A 119.0(9) . . ?
C24A C23A H23A 120.5 . . ?
C23A C24A H24A 118.7 . . ?
C23A C24A C25A 122.5(8) . . ?
C25A C24A H24A 118.7 . . ?
C24A C25A H25A 120.2 . . ?
C24A C25A C26A 119.6(10) . . ?
C26A C25A H25A 120.2 . . ?
C21A C26A C25A 116.6(10) . . ?
C21A C26A C30A 124.1(8) . . ?
C25A C26A C30A 119.3(9) . . ?
C22A C27A H27A 107.4 . . ?
C22A C27A C28A 111.5(10) . . ?
C22A C27A C29A 112.7(8) . . ?
C28A C27A H27A 107.4 . . ?
C28A C27A C29A 110.2(9) . . ?
C29A C27A H27A 107.4 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26A C30A H30A 107.1 . . ?
C26A C30A C31A 109.9(13) . . ?
C26A C30A C32A 112.7(10) . . ?
C31A C30A H30A 107.1 . . ?
C31A C30A C32A 112.6(12) . . ?
C32A C30A H30A 107.1 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A P1A 122.2(6) . . ?
C34A C33A C38A 120.7(8) . . ?
C38A C33A P1A 117.0(6) . . ?
C33A C34A H34A 120.5 . . ?
C33A C34A C35A 119.0(9) . . ?
C35A C34A H34A 120.5 . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(9) . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A H36A 120.2 . . ?
C37A C36A C35A 119.6(9) . . ?
C37A C36A H36A 120.2 . . ?
C36A C37A H37A 118.9 . . ?
C36A C37A C38A 122.2(9) . . ?
C38A C37A H37A 118.9 . . ?
C33A C38A H38A 121.0 . . ?
C37A C38A C33A 118.1(9) . . ?
C37A C38A H38A 121.0 . . ?
C40A C39A P1A 117.6(6) . . ?
C40A C39A C44A 119.8(8) . . ?
C44A C39A P1A 122.6(7) . . ?
C39A C40A H40A 119.7 . . ?
C39A C40A C41A 120.5(9) . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A H41A 120.1 . . ?
C42A C41A C40A 119.8(10) . . ?
C42A C41A H41A 120.1 . . ?
C41A C42A H42A 119.7 . . ?
C43A C42A C41A 120.5(9) . . ?
C43A C42A H42A 119.7 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0(9) . . ?
C44A C43A H43A 120.0 . . ?
C39A C44A C43A 119.4(9) . . ?
C39A C44A H44A 120.3 . . ?
C43A C44A H44A 120.3 . . ?
C46A C45A P1A 117.8(5) . . ?
C46A C45A C50A 120.7(7) . . ?
C50A C45A P1A 121.4(6) . . ?
C45A C46A H46A 120.4 . . ?
C45A C46A C47A 119.2(8) . . ?
C47A C46A H46A 120.4 . . ?
C46A C47A H47A 119.9 . . ?
C48A C47A C46A 120.3(9) . . ?
C48A C47A H47A 119.9 . . ?
C47A C48A H48A 119.8 . . ?
C47A C48A C49A 120.4(9) . . ?
C49A C48A H48A 119.8 . . ?
C48A C49A H49A 119.8 . . ?
C48A C49A C50A 120.5(9) . . ?
C50A C49A H49A 119.8 . . ?
C45A C50A C49A 118.9(9) . . ?
C45A C50A H50A 120.6 . . ?
C49A C50A H50A 120.6 . . ?
C1B Au1B P1B 172.1(2) . . ?
C33B P1B Au1B 113.1(3) . . ?
C33B P1B C39B 104.9(3) . . ?
C33B P1B C45B 104.3(4) . . ?
C39B P1B Au1B 116.9(3) . . ?
C39B P1B C45B 107.0(4) . . ?
C45B P1B Au1B 109.8(2) . . ?
N2B N1B C1B 114.6(6) . . ?
N2B N1B C9B 117.4(5) . . ?
C1B N1B C9B 127.7(6) . . ?
N1B N2B N3B 103.0(5) . . ?
N2B N3B C2B 112.4(6) . . ?
N2B N3B C21B 115.1(6) . . ?
C2B N3B C21B 132.5(6) . . ?
N1B C1B Au1B 116.2(5) . . ?
N1B C1B C2B 103.9(6) . . ?
C2B C1B Au1B 139.8(5) . . ?
N3B C2B C3B 124.3(6) . . ?
C1B C2B N3B 106.1(6) . . ?
C1B C2B C3B 129.6(6) . . ?
C4B C3B C2B 119.3(7) . . ?
C4B C3B C8B 117.6(7) . . ?
C8B C3B C2B 123.1(7) . . ?
C3B C4B H4B 119.2 . . ?
C3B C4B C5B 121.5(8) . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.8(9) . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B C5B 119.8(8) . . ?
C7B C6B H6B 120.1 . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 120.5(8) . . ?
C8B C7B H7B 119.7 . . ?
C3B C8B H8B 119.6 . . ?
C7B C8B C3B 120.8(8) . . ?
C7B C8B H8B 119.6 . . ?
C10B C9B N1B 116.5(6) . . ?
C14B C9B N1B 118.7(6) . . ?
C14B C9B C10B 124.8(7) . . ?
C9B C10B C11B 115.8(7) . . ?
C9B C10B C15B 122.8(6) . . ?
C11B C10B C15B 121.4(7) . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B C10B 121.4(7) . . ?
C12B C11B H11B 119.3 . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B C11B 120.7(7) . . ?
C13B C12B H12B 119.7 . . ?
C12B C13B H13B 119.6 . . ?
C12B C13B C14B 120.7(7) . . ?
C14B C13B H13B 119.6 . . ?
C9B C14B C13B 116.6(7) . . ?
C9B C14B C18B 123.2(7) . . ?
C13B C14B C18B 120.2(7) . . ?
C10B C15B H15B 107.3 . . ?
C10B C15B C17B 109.8(7) . . ?
C16B C15B C10B 113.3(7) . . ?
C16B C15B H15B 107.3 . . ?
C16B C15B C17B 111.4(8) . . ?
C17B C15B H15B 107.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14B C18B H18B 108.1 . . ?
C14B C18B C19B 109.8(7) . . ?
C14B C18B C20B 111.5(8) . . ?
C19B C18B H18B 108.1 . . ?
C19B C18B C20B 111.0(8) . . ?
C20B C18B H18B 108.1 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B N3B 117.0(7) . . ?
C22B C21B C26B 124.6(7) . . ?
C26B C21B N3B 118.4(7) . . ?
C21B C22B C23B 116.5(8) . . ?
C21B C22B C27B 122.7(7) . . ?
C23B C22B C27B 120.9(7) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B C22B 120.8(8) . . ?
C24B C23B H23B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
C23B C24B C25B 120.7(8) . . ?
C25B C24B H24B 119.6 . . ?
C24B C25B H25B 119.3 . . ?
C24B C25B C26B 121.4(8) . . ?
C26B C25B H25B 119.3 . . ?
C21B C26B C30B 124.0(7) . . ?
C25B C26B C21B 116.0(7) . . ?
C25B C26B C30B 120.1(7) . . ?
C22B C27B H27B 108.3 . . ?
C22B C27B C28B 110.7(8) . . ?
C22B C27B C29B 112.1(7) . . ?
C28B C27B H27B 108.3 . . ?
C29B C27B H27B 108.3 . . ?
C29B C27B C28B 109.0(8) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26B C30B H30B 107.7 . . ?
C26B C30B C31B 111.6(7) . . ?
C26B C30B C32B 109.8(7) . . ?
C31B C30B H30B 107.7 . . ?
C32B C30B H30B 107.7 . . ?
C32B C30B C31B 112.0(8) . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B P1B 121.1(6) . . ?
C38B C33B P1B 117.2(6) . . ?
C38B C33B C34B 121.4(7) . . ?
C33B C34B H34B 120.3 . . ?
C33B C34B C35B 119.3(8) . . ?
C35B C34B H34B 120.3 . . ?
C34B C35B H35B 120.4 . . ?
C36B C35B C34B 119.3(8) . . ?
C36B C35B H35B 120.4 . . ?
C35B C36B H36B 119.2 . . ?
C37B C36B C35B 121.6(8) . . ?
C37B C36B H36B 119.2 . . ?
C36B C37B H37B 120.0 . . ?
C36B C37B C38B 120.0(8) . . ?
C38B C37B H37B 120.0 . . ?
C33B C38B C37B 118.4(8) . . ?
C33B C38B H38B 120.8 . . ?
C37B C38B H38B 120.8 . . ?
C40B C39B P1B 117.6(7) . . ?
C44B C39B P1B 122.5(7) . . ?
C44B C39B C40B 119.9(8) . . ?
C39B C40B H40B 120.2 . . ?
C41B C40B C39B 119.6(10) . . ?
C41B C40B H40B 120.2 . . ?
C40B C41B H41B 119.6 . . ?
C42B C41B C40B 120.9(10) . . ?
C42B C41B H41B 119.6 . . ?
C41B C42B H42B 120.0 . . ?
C41B C42B C43B 120.0(9) . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B H43B 120.1 . . ?
C44B C43B C42B 119.8(10) . . ?
C44B C43B H43B 120.1 . . ?
C39B C44B H44B 120.1 . . ?
C43B C44B C39B 119.8(10) . . ?
C43B C44B H44B 120.1 . . ?
C46B C45B P1B 117.1(6) . . ?
C50B C45B P1B 123.6(6) . . ?
C50B C45B C46B 119.2(8) . . ?
C45B C46B H46B 120.1 . . ?
C47B C46B C45B 119.7(8) . . ?
C47B C46B H46B 120.1 . . ?
C46B C47B H47B 119.6 . . ?
C46B C47B C48B 120.8(8) . . ?
C48B C47B H47B 119.6 . . ?
C47B C48B H48B 120.3 . . ?
C47B C48B C49B 119.5(8) . . ?
C49B C48B H48B 120.3 . . ?
C48B C49B H49B 120.1 . . ?
C50B C49B C48B 119.8(9) . . ?
C50B C49B H49B 120.1 . . ?
C45B C50B C49B 120.9(9) . . ?
C45B C50B H50B 119.6 . . ?
C49B C50B H50B 119.6 . . ?
F1A P2A F2A 89.6(5) . . ?
F1A P2A F4A 90.1(5) . . ?
F1A P2A F6A 86.7(6) . . ?
F2A P2A F4A 179.2(5) . . ?
F2A P2A F6A 92.0(5) . . ?
F3A P2A F1A 176.1(7) . . ?
F3A P2A F2A 90.0(5) . . ?
F3A P2A F4A 90.3(5) . . ?
F3A P2A F6A 89.4(7) . . ?
F5A P2A F1A 91.6(7) . . ?
F5A P2A F2A 90.4(4) . . ?
F5A P2A F3A 92.3(7) . . ?
F5A P2A F4A 90.3(5) . . ?
F5A P2A F6A 177.1(6) . . ?
F6A P2A F4A 87.3(5) . . ?
F1B P2B F2B 77.9(19) . . ?
F1B P2B F6B 79.9(16) . . ?
F3B P2B F1B 171(3) . . ?
F3B P2B F2B 98(2) . . ?
F3B P2B F6B 92(2) . . ?
F4B P2B F1B 94(2) . . ?
F4B P2B F2B 170(3) . . ?
F4B P2B F3B 91(2) . . ?
F4B P2B F5B 95(2) . . ?
F4B P2B F6B 95(2) . . ?
F5B P2B F1B 94(2) . . ?
F5B P2B F2B 81(2) . . ?
F5B P2B F3B 93(2) . . ?
F5B P2B F6B 168(3) . . ?
F6B P2B F2B 88.0(18) . . ?
F1C P1C F2C 89.7(11) . . ?
F1C P1C F4C 90.8(8) . . ?
F1C P1C F5C 84.7(9) . . ?
F2C P1C F5C 89.2(12) . . ?
F3C P1C F1C 172.1(13) . . ?
F3C P1C F2C 86.1(8) . . ?
F3C P1C F4C 93.2(10) . . ?
F3C P1C F5C 88.5(10) . . ?
F4C P1C F2C 178.3(15) . . ?
F4C P1C F5C 89.3(12) . . ?
F6C P1C F1C 90.3(12) . . ?
F6C P1C F2C 90.0(14) . . ?
F6C P1C F3C 96.5(11) . . ?
F6C P1C F4C 91.6(14) . . ?
F6C P1C F5C 174.9(13) . . ?

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
Au1A P1A C33A C34A -141.1(6) . . . . ?
Au1A P1A C33A C38A 35.3(7) . . . . ?
Au1A P1A C39A C40A 29.8(7) . . . . ?
Au1A P1A C39A C44A -150.1(6) . . . . ?
Au1A P1A C45A C46A 21.8(7) . . . . ?
Au1A P1A C45A C50A -159.9(6) . . . . ?
Au1A C1A C2A N3A 176.1(6) . . . . ?
Au1A C1A C2A C3A -8.3(12) . . . . ?
P1A C33A C34A C35A 176.4(7) . . . . ?
P1A C33A C38A C37A -177.9(7) . . . . ?
P1A C39A C40A C41A 179.7(8) . . . . ?
P1A C39A C44A C43A -178.4(7) . . . . ?
P1A C45A C46A C47A 177.4(6) . . . . ?
P1A C45A C50A C49A -177.0(7) . . . . ?
N1A N2A N3A C2A -0.9(8) . . . . ?
N1A N2A N3A C21A -176.7(6) . . . . ?
N1A C1A C2A N3A -1.2(8) . . . . ?
N1A C1A C2A C3A 174.4(7) . . . . ?
N1A C9A C10A C11A 177.1(7) . . . . ?
N1A C9A C10A C15A -3.3(12) . . . . ?
N1A C9A C14A C13A -175.4(7) . . . . ?
N1A C9A C14A C18A 4.2(11) . . . . ?
N2A N1A C1A Au1A -177.0(5) . . . . ?
N2A N1A C1A C2A 0.7(8) . . . . ?
N2A N1A C9A C10A 79.9(9) . . . . ?
N2A N1A C9A C14A -100.9(8) . . . . ?
N2A N3A C2A C1A 1.4(8) . . . . ?
N2A N3A C2A C3A -174.4(7) . . . . ?
N2A N3A C21A C22A 87.4(9) . . . . ?
N2A N3A C21A C26A -85.8(9) . . . . ?
N3A C2A C3A C4A -62.9(12) . . . . ?
N3A C2A C3A C8A 119.0(9) . . . . ?
N3A C21A C22A C23A -169.3(7) . . . . ?
N3A C21A C22A C27A 7.7(12) . . . . ?
N3A C21A C26A C25A 170.9(8) . . . . ?
N3A C21A C26A C30A -8.5(14) . . . . ?
C1A N1A N2A N3A 0.1(8) . . . . ?
C1A N1A C9A C10A -101.1(9) . . . . ?
C1A N1A C9A C14A 78.0(9) . . . . ?
C1A C2A C3A C4A 122.4(10) . . . . ?
C1A C2A C3A C8A -55.8(11) . . . . ?
C2A N3A C21A C22A -87.5(10) . . . . ?
C2A N3A C21A C26A 99.3(10) . . . . ?
C2A C3A C4A C5A -176.8(10) . . . . ?
C2A C3A C8A C7A 177.6(8) . . . . ?
C3A C4A C5A C6A -1(2) . . . . ?
C4A C3A C8A C7A -0.7(14) . . . . ?
C4A C5A C6A C7A 0.1(19) . . . . ?
C5A C6A C7A C8A 0.6(17) . . . . ?
C6A C7A C8A C3A -0.3(15) . . . . ?
C8A C3A C4A C5A 1.4(16) . . . . ?
C9A N1A N2A N3A 179.2(6) . . . . ?
C9A N1A C1A Au1A 4.0(10) . . . . ?
C9A N1A C1A C2A -178.3(7) . . . . ?
C9A C10A C11A C12A -0.6(14) . . . . ?
C9A C10A C15A C16A 110.8(11) . . . . ?
C9A C10A C15A C17A -125.8(10) . . . . ?
C9A C14A C18A C19A -115.3(8) . . . . ?
C9A C14A C18A C20A 120.7(8) . . . . ?
C10A C9A C14A C13A 3.7(11) . . . . ?
C10A C9A C14A C18A -176.7(7) . . . . ?
C10A C11A C12A C13A 1.4(15) . . . . ?
C11A C10A C15A C16A -69.7(12) . . . . ?
C11A C10A C15A C17A 53.8(12) . . . . ?
C11A C12A C13A C14A 0.4(14) . . . . ?
C12A C13A C14A C9A -2.8(12) . . . . ?
C12A C13A C14A C18A 177.6(8) . . . . ?
C13A C14A C18A C19A 64.3(10) . . . . ?
C13A C14A C18A C20A -59.7(10) . . . . ?
C14A C9A C10A C11A -2.0(12) . . . . ?
C14A C9A C10A C15A 177.6(8) . . . . ?
C15A C10A C11A C12A 179.8(9) . . . . ?
C21A N3A C2A C1A 176.4(8) . . . . ?
C21A N3A C2A C3A 0.6(13) . . . . ?
C21A C22A C23A C24A -1.3(13) . . . . ?
C21A C22A C27A C28A -99.3(10) . . . . ?
C21A C22A C27A C29A 136.2(9) . . . . ?
C21A C26A C30A C31A 100.6(12) . . . . ?
C21A C26A C30A C32A -132.9(12) . . . . ?
C22A C21A C26A C25A -1.4(14) . . . . ?
C22A C21A C26A C30A 179.1(10) . . . . ?
C22A C23A C24A C25A -2.1(15) . . . . ?
C23A C22A C27A C28A 77.6(11) . . . . ?
C23A C22A C27A C29A -47.0(12) . . . . ?
C23A C24A C25A C26A 4.0(16) . . . . ?
C24A C25A C26A C21A -2.2(15) . . . . ?
C24A C25A C26A C30A 177.3(11) . . . . ?
C25A C26A C30A C31A -78.9(13) . . . . ?
C25A C26A C30A C32A 47.6(16) . . . . ?
C26A C21A C22A C23A 3.2(13) . . . . ?
C26A C21A C22A C27A -179.8(9) . . . . ?
C27A C22A C23A C24A -178.4(9) . . . . ?
C33A P1A C39A C40A -90.0(7) . . . . ?
C33A P1A C39A C44A 90.0(7) . . . . ?
C33A P1A C45A C46A 143.0(6) . . . . ?
C33A P1A C45A C50A -38.7(8) . . . . ?
C33A C34A C35A C36A -0.6(14) . . . . ?
C34A C33A C38A C37A -1.5(13) . . . . ?
C34A C35A C36A C37A 2.3(15) . . . . ?
C35A C36A C37A C38A -3.7(15) . . . . ?
C36A C37A C38A C33A 3.3(14) . . . . ?
C38A C33A C34A C35A 0.2(12) . . . . ?
C39A P1A C33A C34A -19.7(7) . . . . ?
C39A P1A C33A C38A 156.7(6) . . . . ?
C39A P1A C45A C46A -103.1(7) . . . . ?
C39A P1A C45A C50A 75.2(8) . . . . ?
C39A C40A C41A C42A -1.2(15) . . . . ?
C40A C39A C44A C43A 1.7(13) . . . . ?
C40A C41A C42A C43A 1.3(16) . . . . ?
C41A C42A C43A C44A 0.0(16) . . . . ?
C42A C43A C44A C39A -1.5(14) . . . . ?
C44A C39A C40A C41A -0.3(13) . . . . ?
C45A P1A C33A C34A 95.4(7) . . . . ?
C45A P1A C33A C38A -88.3(7) . . . . ?
C45A P1A C39A C40A 155.6(6) . . . . ?
C45A P1A C39A C44A -24.3(8) . . . . ?
C45A C46A C47A C48A 0.0(14) . . . . ?
C46A C45A C50A C49A 1.3(13) . . . . ?
C46A C47A C48A C49A 0.5(16) . . . . ?
C47A C48A C49A C50A -0.1(17) . . . . ?
C48A C49A C50A C45A -0.8(15) . . . . ?
C50A C45A C46A C47A -0.9(12) . . . . ?
Au1B P1B C33B C34B -155.5(6) . . . . ?
Au1B P1B C33B C38B 31.0(8) . . . . ?
Au1B P1B C39B C40B 44.6(7) . . . . ?
Au1B P1B C39B C44B -136.3(6) . . . . ?
Au1B P1B C45B C46B 46.2(6) . . . . ?
Au1B P1B C45B C50B -131.9(6) . . . . ?
Au1B C1B C2B N3B 175.8(6) . . . . ?
Au1B C1B C2B C3B -1.2(13) . . . . ?
P1B C33B C34B C35B -175.1(7) . . . . ?
P1B C33B C38B C37B 174.7(8) . . . . ?
P1B C39B C40B C41B 178.3(7) . . . . ?
P1B C39B C44B C43B -177.2(7) . . . . ?
P1B C45B C46B C47B -177.7(6) . . . . ?
P1B C45B C50B C49B 175.6(6) . . . . ?
N1B N2B N3B C2B 0.3(7) . . . . ?
N1B N2B N3B C21B 179.7(6) . . . . ?
N1B C1B C2B N3B 0.2(7) . . . . ?
N1B C1B C2B C3B -176.8(7) . . . . ?
N1B C9B C10B C11B 179.3(6) . . . . ?
N1B C9B C10B C15B 0.0(10) . . . . ?
N1B C9B C14B C13B -179.7(6) . . . . ?
N1B C9B C14B C18B -2.3(11) . . . . ?
N2B N1B C1B Au1B -176.9(4) . . . . ?
N2B N1B C1B C2B 0.0(8) . . . . ?
N2B N1B C9B C10B 91.9(8) . . . . ?
N2B N1B C9B C14B -90.4(8) . . . . ?
N2B N3B C2B C1B -0.3(8) . . . . ?
N2B N3B C2B C3B 176.9(6) . . . . ?
N2B N3B C21B C22B 83.0(8) . . . . ?
N2B N3B C21B C26B -95.2(8) . . . . ?
N3B C2B C3B C4B -150.7(8) . . . . ?
N3B C2B C3B C8B 27.6(11) . . . . ?
N3B C21B C22B C23B -174.5(7) . . . . ?
N3B C21B C22B C27B 4.9(11) . . . . ?
N3B C21B C26B C25B 175.6(7) . . . . ?
N3B C21B C26B C30B -4.8(11) . . . . ?
C1B N1B N2B N3B -0.2(7) . . . . ?
C1B N1B C9B C10B -82.1(9) . . . . ?
C1B N1B C9B C14B 95.6(8) . . . . ?
C1B C2B C3B C4B 25.8(12) . . . . ?
C1B C2B C3B C8B -155.9(8) . . . . ?
C2B N3B C21B C22B -97.8(9) . . . . ?
C2B N3B C21B C26B 84.0(10) . . . . ?
C2B C3B C4B C5B -179.3(9) . . . . ?
C2B C3B C8B C7B -179.3(7) . . . . ?
C3B C4B C5B C6B -2.0(17) . . . . ?
C4B C3B C8B C7B -1.0(12) . . . . ?
C4B C5B C6B C7B 0.2(17) . . . . ?
C5B C6B C7B C8B 1.1(15) . . . . ?
C6B C7B C8B C3B -0.7(13) . . . . ?
C8B C3B C4B C5B 2.3(14) . . . . ?
C9B N1B N2B N3B -174.9(6) . . . . ?
C9B N1B C1B Au1B -2.8(9) . . . . ?
C9B N1B C1B C2B 174.1(6) . . . . ?
C9B C10B C11B C12B -0.3(11) . . . . ?
C9B C10B C15B C16B 138.2(8) . . . . ?
C9B C10B C15B C17B -96.5(9) . . . . ?
C9B C14B C18B C19B -105.8(8) . . . . ?
C9B C14B C18B C20B 130.7(8) . . . . ?
C10B C9B C14B C13B -2.2(11) . . . . ?
C10B C9B C14B C18B 175.2(7) . . . . ?
C10B C11B C12B C13B -0.6(12) . . . . ?
C11B C10B C15B C16B -41.1(11) . . . . ?
C11B C10B C15B C17B 84.2(9) . . . . ?
C11B C12B C13B C14B 0.0(12) . . . . ?
C12B C13B C14B C9B 1.2(11) . . . . ?
C12B C13B C14B C18B -176.3(7) . . . . ?
C13B C14B C18B C19B 71.5(10) . . . . ?
C13B C14B C18B C20B -52.0(10) . . . . ?
C14B C9B C10B C11B 1.7(11) . . . . ?
C14B C9B C10B C15B -177.6(7) . . . . ?
C15B C10B C11B C12B 179.1(7) . . . . ?
C21B N3B C2B C1B -179.6(7) . . . . ?
C21B N3B C2B C3B -2.4(12) . . . . ?
C21B C22B C23B C24B -1.8(12) . . . . ?
C21B C22B C27B C28B -99.2(9) . . . . ?
C21B C22B C27B C29B 138.8(8) . . . . ?
C21B C26B C30B C31B 123.5(8) . . . . ?
C21B C26B C30B C32B -111.7(9) . . . . ?
C22B C21B C26B C25B -2.4(11) . . . . ?
C22B C21B C26B C30B 177.1(7) . . . . ?
C22B C23B C24B C25B -0.9(13) . . . . ?
C23B C22B C27B C28B 80.2(10) . . . . ?
C23B C22B C27B C29B -41.8(11) . . . . ?
C23B C24B C25B C26B 2.1(13) . . . . ?
C24B C25B C26B C21B -0.5(12) . . . . ?
C24B C25B C26B C30B 179.9(8) . . . . ?
C25B C26B C30B C31B -57.0(10) . . . . ?
C25B C26B C30B C32B 67.8(10) . . . . ?
C26B C21B C22B C23B 3.6(12) . . . . ?
C26B C21B C22B C27B -177.0(8) . . . . ?
C27B C22B C23B C24B 178.8(8) . . . . ?
C33B P1B C39B C40B -81.6(7) . . . . ?
C33B P1B C39B C44B 97.5(7) . . . . ?
C33B P1B C45B C46B 167.6(6) . . . . ?
C33B P1B C45B C50B -10.5(8) . . . . ?
C33B C34B C35B C36B 1.4(15) . . . . ?
C34B C33B C38B C37B 1.2(14) . . . . ?
C34B C35B C36B C37B -0.2(17) . . . . ?
C35B C36B C37B C38B -0.5(17) . . . . ?
C36B C37B C38B C33B 0.0(16) . . . . ?
C38B C33B C34B C35B -1.9(14) . . . . ?
C39B P1B C33B C34B -27.0(8) . . . . ?
C39B P1B C33B C38B 159.5(7) . . . . ?
C39B P1B C45B C46B -81.6(6) . . . . ?
C39B P1B C45B C50B 100.3(7) . . . . ?
C39B C40B C41B C42B -1.7(14) . . . . ?
C40B C39B C44B C43B 1.9(13) . . . . ?
C40B C41B C42B C43B 3.2(15) . . . . ?
C41B C42B C43B C44B -2.1(14) . . . . ?
C42B C43B C44B C39B -0.4(14) . . . . ?
C44B C39B C40B C41B -0.9(13) . . . . ?
C45B P1B C33B C34B 85.3(8) . . . . ?
C45B P1B C33B C38B -88.2(7) . . . . ?
C45B P1B C39B C40B 168.0(6) . . . . ?
C45B P1B C39B C44B -12.9(8) . . . . ?
C45B C46B C47B C48B -0.4(13) . . . . ?
C46B C45B C50B C49B -2.5(12) . . . . ?
C46B C47B C48B C49B 2.3(13) . . . . ?
C47B C48B C49B C50B -4.2(13) . . . . ?
C48B C49B C50B C45B 4.4(13) . . . . ?
C50B C45B C46B C47B 0.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane (DCM)'
####################################################################### 
# 
# 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_mo_DA0065_0m
_database_code_depnum_ccdc_archive 'CCDC 1858618'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-triphenylphosphinyl-gold hexaflurophosphate deutero-tricloromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H58 Au Fe N3 P 1+, P F6 1-, C D Cl3'
_chemical_formula_sum            'C55 H58 Au Cl3 D F6 Fe N3 P2'
_chemical_formula_weight         1298.16

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.8411(8)
_cell_length_b                   11.8539(6)
_cell_length_c                   26.3035(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.359(2)
_cell_angle_gamma                90
_cell_volume                     5517.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9517
_cell_measurement_theta_min      2.302
_cell_measurement_theta_max      28.745

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    3.182
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_T_max  0.6472
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_measurement_device_type  'Bruker kappa Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            221967
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         28.926
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14373
_reflns_number_gt                12378
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTS (Sheldrick, 2015)'
_computing_structure_refinement  'Bruker SHELXTL, SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
; ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae et al., 2008)
;
_computing_publication_material  
'SHELXL-2014, PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+6.8725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         14373
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.078

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.33150(2) 0.58905(2) 0.61571(2) 0.01821(3) Uani 1 1 d . . . . .
N1 N 0.12014(9) 0.42558(14) 0.61855(6) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.10140(9) 0.51135(15) 0.58702(7) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.16736(9) 0.56288(14) 0.58536(7) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.22778(11) 0.51487(17) 0.61439(8) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.19608(11) 0.42252(17) 0.63612(7) 0.0162(4) Uani 1 1 d . . . . .
Fe1 Fe 0.31502(2) 0.22987(3) 0.65683(2) 0.02474(7) Uani 1 1 d . . . . .
C4 C 0.23106(11) 0.33785(18) 0.67145(8) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.20883(12) 0.22269(19) 0.67838(8) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.1661 0.1858 0.6605 0.028 Uiso 1 1 calc R U . . .
C6 C 0.26229(14) 0.1742(2) 0.71684(9) 0.0324(5) Uani 1 1 d . . . . .
H6 H 0.2616 0.0989 0.7292 0.039 Uiso 1 1 calc R U . . .
C7 C 0.31694(15) 0.2577(2) 0.73366(10) 0.0346(6) Uani 1 1 d . . . . .
H7 H 0.3591 0.2476 0.7592 0.041 Uiso 1 1 calc R U . . .
C8 C 0.29825(13) 0.3583(2) 0.70602(9) 0.0261(5) Uani 1 1 d . . . . .
H8 H 0.3255 0.4273 0.7098 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3332(2) 0.2500(3) 0.58277(13) 0.0587(10) Uani 1 1 d . . . . .
H9 H 0.3047 0.2974 0.5584 0.070 Uiso 1 1 calc R U . . .
C10 C 0.31832(16) 0.1347(3) 0.59231(12) 0.0460(7) Uani 1 1 d . . . . .
H10 H 0.2780 0.0909 0.5755 0.055 Uiso 1 1 calc R U . . .
C11 C 0.37415(16) 0.0973(2) 0.63124(13) 0.0437(7) Uani 1 1 d . . . . .
H11 H 0.3781 0.0234 0.6453 0.052 Uiso 1 1 calc R U . . .
C12 C 0.42272(16) 0.1870(3) 0.64573(15) 0.0546(9) Uani 1 1 d . . . . .
H12 H 0.4654 0.1845 0.6713 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3981(2) 0.2812(3) 0.61626(17) 0.0637(11) Uani 1 1 d . . . . .
H13 H 0.4210 0.3536 0.6184 0.076 Uiso 1 1 calc R U . . .
C14 C 0.06103(11) 0.34765(17) 0.62815(8) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.04252(11) 0.26254(18) 0.59199(8) 0.0202(4) Uani 1 1 d . . . . .
C16 C -0.01379(13) 0.1875(2) 0.60224(9) 0.0273(5) Uani 1 1 d . . . . .
H16 H -0.0278 0.1274 0.5791 0.033 Uiso 1 1 calc R U . . .
C17 C -0.04950(13) 0.1991(2) 0.64550(10) 0.0313(5) Uani 1 1 d . . . . .
H17 H -0.0879 0.1472 0.6517 0.038 Uiso 1 1 calc R U . . .
C18 C -0.03008(13) 0.2853(2) 0.67987(9) 0.0306(5) Uani 1 1 d . . . . .
H18 H -0.0556 0.2923 0.7093 0.037 Uiso 1 1 calc R U . . .
C19 C 0.02639(12) 0.3626(2) 0.67225(8) 0.0241(5) Uani 1 1 d . . . . .
C20 C 0.07980(12) 0.25304(19) 0.54355(9) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.1263 0.3010 0.5480 0.029 Uiso 1 1 calc R U . . .
C21 C 0.02785(14) 0.2981(2) 0.49761(9) 0.0333(6) Uani 1 1 d . . . . .
H21A H 0.0537 0.2943 0.4670 0.050 Uiso 1 1 calc R U . . .
H21B H 0.0147 0.3767 0.5040 0.050 Uiso 1 1 calc R U . . .
H21C H -0.0183 0.2524 0.4923 0.050 Uiso 1 1 calc R U . . .
C22 C 0.10420(18) 0.1319(2) 0.53469(12) 0.0444(7) Uani 1 1 d . . . . .
H22A H 0.0593 0.0844 0.5264 0.067 Uiso 1 1 calc R U . . .
H22B H 0.1344 0.1034 0.5658 0.067 Uiso 1 1 calc R U . . .
H22C H 0.1346 0.1301 0.5062 0.067 Uiso 1 1 calc R U . . .
C23 C 0.04758(14) 0.4566(2) 0.71030(9) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.0897 0.5008 0.6983 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0185(2) 0.5361(4) 0.71312(17) 0.0802(13) Uani 1 1 d . . . . .
H24A H -0.0332 0.5705 0.6794 0.120 Uiso 1 1 calc R U . . .
H24B H -0.0036 0.5954 0.7384 0.120 Uiso 1 1 calc R U . . .
H24C H -0.0613 0.4938 0.7234 0.120 Uiso 1 1 calc R U . . .
C25 C 0.0755(2) 0.4086(3) 0.76288(11) 0.0605(10) Uani 1 1 d . . . . .
H25A H 0.0349 0.3652 0.7754 0.091 Uiso 1 1 calc R U . . .
H25B H 0.0906 0.4705 0.7867 0.091 Uiso 1 1 calc R U . . .
H25C H 0.1189 0.3593 0.7604 0.091 Uiso 1 1 calc R U . . .
C26 C 0.16997(11) 0.66074(18) 0.55277(9) 0.0217(4) Uani 1 1 d . . . . .
C27 C 0.17455(12) 0.6421(2) 0.50069(9) 0.0254(5) Uani 1 1 d . . . . .
C28 C 0.18018(13) 0.7379(2) 0.47053(10) 0.0340(6) Uani 1 1 d . . . . .
H28 H 0.1839 0.7297 0.4350 0.041 Uiso 1 1 calc R U . . .
C29 C 0.18045(15) 0.8442(2) 0.49170(12) 0.0410(7) Uani 1 1 d . . . . .
H29 H 0.1838 0.9084 0.4705 0.049 Uiso 1 1 calc R U . . .
C30 C 0.17600(15) 0.8585(2) 0.54307(12) 0.0396(7) Uani 1 1 d . . . . .
H30 H 0.1767 0.9327 0.5568 0.048 Uiso 1 1 calc R U . . .
C31 C 0.17047(13) 0.76659(19) 0.57572(10) 0.0292(5) Uani 1 1 d . . . . .
C32 C 0.17584(14) 0.5246(2) 0.47810(9) 0.0285(5) Uani 1 1 d . . . . .
H32 H 0.1508 0.4727 0.5007 0.034 Uiso 1 1 calc R U . . .
C33 C 0.13287(17) 0.5160(3) 0.42420(11) 0.0486(7) Uani 1 1 d . . . . .
H33A H 0.1586 0.5613 0.4005 0.073 Uiso 1 1 calc R U . . .
H33B H 0.0813 0.5441 0.4244 0.073 Uiso 1 1 calc R U . . .
H33C H 0.1312 0.4370 0.4131 0.073 Uiso 1 1 calc R U . . .
C34 C 0.25733(16) 0.4842(3) 0.47831(12) 0.0488(8) Uani 1 1 d . . . . .
H34A H 0.2573 0.4057 0.4666 0.073 Uiso 1 1 calc R U . . .
H34B H 0.2841 0.4893 0.5132 0.073 Uiso 1 1 calc R U . . .
H34C H 0.2828 0.5317 0.4553 0.073 Uiso 1 1 calc R U . . .
C35 C 0.16309(15) 0.7825(2) 0.63201(11) 0.0365(6) Uani 1 1 d . . . . .
H35 H 0.1776 0.7096 0.6498 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0816(2) 0.8064(5) 0.63897(16) 0.0863(15) Uani 1 1 d . . . . .
H36A H 0.0654 0.8772 0.6217 0.130 Uiso 1 1 calc R U . . .
H36B H 0.0771 0.8129 0.6756 0.130 Uiso 1 1 calc R U . . .
H36C H 0.0494 0.7446 0.6241 0.130 Uiso 1 1 calc R U . . .
C37 C 0.2164(2) 0.8734(3) 0.65683(15) 0.0685(11) Uani 1 1 d . . . . .
H37A H 0.2685 0.8547 0.6519 0.103 Uiso 1 1 calc R U . . .
H37B H 0.2122 0.8773 0.6936 0.103 Uiso 1 1 calc R U . . .
H37C H 0.2027 0.9465 0.6409 0.103 Uiso 1 1 calc R U . . .
P1 P 0.44365(3) 0.67906(5) 0.61133(2) 0.01963(11) Uani 1 1 d . . . . .
C38 C 0.46945(12) 0.77966(19) 0.66250(8) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.43508(13) 0.7713(2) 0.70684(9) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.3985 0.7142 0.7097 0.036 Uiso 1 1 calc R U . . .
C40 C 0.45394(15) 0.8462(2) 0.74698(10) 0.0390(6) Uani 1 1 d . . . . .
H40 H 0.4305 0.8401 0.7773 0.047 Uiso 1 1 calc R U . . .
C41 C 0.50673(15) 0.9295(2) 0.74276(10) 0.0361(6) Uani 1 1 d . . . . .
H41 H 0.5194 0.9809 0.7702 0.043 Uiso 1 1 calc R U . . .
C42 C 0.54142(14) 0.9389(2) 0.69892(10) 0.0313(5) Uani 1 1 d . . . . .
H42 H 0.5777 0.9966 0.6963 0.038 Uiso 1 1 calc R U . . .
C43 C 0.52311(12) 0.8639(2) 0.65873(9) 0.0257(5) Uani 1 1 d . . . . .
H43 H 0.5471 0.8698 0.6286 0.031 Uiso 1 1 calc R U . . .
C44 C 0.52046(12) 0.57832(18) 0.61344(8) 0.0209(4) Uani 1 1 d . . . . .
C46 C 0.51718(13) 0.4993(2) 0.57417(9) 0.0287(5) Uani 1 1 d . . . . .
H46 H 0.4776 0.5030 0.5464 0.034 Uiso 1 1 calc R U . . .
C47 C 0.57135(15) 0.4153(2) 0.57540(10) 0.0337(5) Uani 1 1 d . . . . .
H47 H 0.5696 0.3624 0.5481 0.040 Uiso 1 1 calc R U . . .
C48 C 0.62815(14) 0.4086(2) 0.61647(10) 0.0336(5) Uani 1 1 d . . . . .
H48 H 0.6646 0.3500 0.6178 0.040 Uiso 1 1 calc R U . . .
C49 C 0.63179(15) 0.4864(2) 0.65514(10) 0.0359(6) Uani 1 1 d . . . . .
H49 H 0.6713 0.4821 0.6830 0.043 Uiso 1 1 calc R U . . .
C50 C 0.57806(14) 0.5719(2) 0.65406(9) 0.0303(5) Uani 1 1 d . . . . .
H50 H 0.5809 0.6256 0.6810 0.036 Uiso 1 1 calc R U . . .
C51 C 0.44579(12) 0.75550(18) 0.55163(8) 0.0220(4) Uani 1 1 d . . . . .
C52 C 0.51370(13) 0.7778(2) 0.53237(9) 0.0268(5) Uani 1 1 d . . . . .
H52 H 0.5600 0.7503 0.5499 0.032 Uiso 1 1 calc R U . . .
C53 C 0.51363(15) 0.8399(2) 0.48783(10) 0.0320(5) Uani 1 1 d . . . . .
H53 H 0.5600 0.8563 0.4752 0.038 Uiso 1 1 calc R U . . .
C54 C 0.44640(16) 0.8780(2) 0.46174(11) 0.0375(6) Uani 1 1 d . . . . .
H54 H 0.4465 0.9203 0.4311 0.045 Uiso 1 1 calc R U . . .
C55 C 0.37890(16) 0.8550(2) 0.48007(11) 0.0383(6) Uani 1 1 d . . . . .
H55 H 0.3327 0.8808 0.4618 0.046 Uiso 1 1 calc R U . . .
C56 C 0.37831(14) 0.7942(2) 0.52510(10) 0.0292(5) Uani 1 1 d . . . . .
H56 H 0.3318 0.7790 0.5378 0.035 Uiso 1 1 calc R U . . .
P2 P 0.25795(4) 0.66081(6) 0.79415(3) 0.03770(16) Uani 1 1 d . . . . .
F1 F 0.25634(14) 0.79232(17) 0.78828(11) 0.0916(9) Uani 1 1 d . . . . .
F2 F 0.26230(14) 0.52591(17) 0.79879(9) 0.0748(6) Uani 1 1 d . . . . .
F3 F 0.23705(13) 0.6706(3) 0.85034(8) 0.0973(9) Uani 1 1 d . . . . .
F4 F 0.34512(10) 0.66765(17) 0.81664(9) 0.0680(6) Uani 1 1 d . . . . .
F5 F 0.27988(11) 0.64723(18) 0.73763(8) 0.0647(5) Uani 1 1 d . . . . .
F6 F 0.17152(10) 0.6543(2) 0.77107(8) 0.0697(6) Uani 1 1 d . . . . .
C60 C 0.22646(19) 0.3572(3) 0.88286(14) 0.0560(9) Uani 1 1 d . . . . .
D60 D 0.2359 0.4197 0.8590 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25004(12) 0.23113(12) 0.85672(5) 0.1309(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28354(6) 0.37825(10) 0.94178(6) 0.0944(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13234(5) 0.36156(13) 0.89364(3) 0.0874(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.0451(19) . ?
Au1 P1 2.2835(5) . ?
N1 N2 1.328(2) . ?
N1 C2 1.375(2) . ?
N1 C14 1.448(2) . ?
N2 N3 1.332(2) . ?
N3 C1 1.363(3) . ?
N3 C26 1.447(3) . ?
C1 C2 1.388(3) . ?
C2 C4 1.453(3) . ?
Fe1 C13 2.027(3) . ?
Fe1 C9 2.029(3) . ?
Fe1 C7 2.044(3) . ?
Fe1 C4 2.044(2) . ?
Fe1 C12 2.044(3) . ?
Fe1 C10 2.045(3) . ?
Fe1 C8 2.045(2) . ?
Fe1 C5 2.048(2) . ?
Fe1 C6 2.048(2) . ?
Fe1 C11 2.053(3) . ?
C4 C8 1.430(3) . ?
C4 C5 1.440(3) . ?
C5 C6 1.420(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C13 1.412(5) . ?
C9 C10 1.420(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.394(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.515(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.514(3) . ?
C20 C21 1.522(3) . ?
C20 C22 1.527(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.518(4) . ?
C23 C25 1.519(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.392(3) . ?
C26 C27 1.400(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.516(3) . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(4) . ?
C30 H30 0.9500 . ?
C31 C35 1.515(4) . ?
C32 C33 1.526(4) . ?
C32 C34 1.530(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.516(4) . ?
C35 C37 1.527(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
P1 C38 1.813(2) . ?
P1 C44 1.813(2) . ?
P1 C51 1.818(2) . ?
C38 C39 1.389(3) . ?
C38 C43 1.395(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C50 1.386(3) . ?
C44 C46 1.389(3) . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.368(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.390(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P2 F1 1.566(2) . ?
P2 F3 1.574(2) . ?
P2 F6 1.5852(19) . ?
P2 F5 1.5931(19) . ?
P2 F4 1.5936(19) . ?
P2 F2 1.605(2) . ?
C60 Cl1 1.720(4) . ?
C60 Cl3 1.739(3) . ?
C60 Cl2 1.760(4) . ?
C60 D60 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 175.47(6) . . ?
N2 N1 C2 112.87(16) . . ?
N2 N1 C14 117.81(16) . . ?
C2 N1 C14 129.27(17) . . ?
N1 N2 N3 102.64(15) . . ?
N2 N3 C1 115.41(16) . . ?
N2 N3 C26 118.87(16) . . ?
C1 N3 C26 125.70(17) . . ?
N3 C1 C2 103.01(16) . . ?
N3 C1 Au1 118.62(14) . . ?
C2 C1 Au1 138.37(15) . . ?
N1 C2 C1 106.06(17) . . ?
N1 C2 C4 123.86(18) . . ?
C1 C2 C4 130.06(18) . . ?
C13 Fe1 C9 40.73(16) . . ?
C13 Fe1 C7 123.46(15) . . ?
C9 Fe1 C7 161.05(14) . . ?
C13 Fe1 C4 120.93(11) . . ?
C9 Fe1 C4 108.54(10) . . ?
C7 Fe1 C4 68.46(9) . . ?
C13 Fe1 C12 40.14(14) . . ?
C9 Fe1 C12 67.90(15) . . ?
C7 Fe1 C12 106.51(13) . . ?
C4 Fe1 C12 155.15(11) . . ?
C13 Fe1 C10 68.15(14) . . ?
C9 Fe1 C10 40.80(14) . . ?
C7 Fe1 C10 155.66(12) . . ?
C4 Fe1 C10 126.96(10) . . ?
C12 Fe1 C10 67.47(13) . . ?
C13 Fe1 C8 106.61(12) . . ?
C9 Fe1 C8 125.04(12) . . ?
C7 Fe1 C8 40.48(9) . . ?
C4 Fe1 C8 40.93(8) . . ?
C12 Fe1 C8 119.46(11) . . ?
C10 Fe1 C8 163.33(11) . . ?
C13 Fe1 C5 157.35(13) . . ?
C9 Fe1 C5 122.52(13) . . ?
C7 Fe1 C5 68.40(10) . . ?
C4 Fe1 C5 41.20(8) . . ?
C12 Fe1 C5 161.63(12) . . ?
C10 Fe1 C5 109.44(11) . . ?
C8 Fe1 C5 68.92(9) . . ?
C13 Fe1 C6 160.30(15) . . ?
C9 Fe1 C6 157.44(15) . . ?
C7 Fe1 C6 40.61(10) . . ?
C4 Fe1 C6 68.69(9) . . ?
C12 Fe1 C6 124.26(13) . . ?
C10 Fe1 C6 121.81(12) . . ?
C8 Fe1 C6 68.49(10) . . ?
C5 Fe1 C6 40.58(9) . . ?
C13 Fe1 C11 67.42(12) . . ?
C9 Fe1 C11 67.88(13) . . ?
C7 Fe1 C11 120.22(12) . . ?
C4 Fe1 C11 163.84(11) . . ?
C12 Fe1 C11 39.76(12) . . ?
C10 Fe1 C11 40.12(13) . . ?
C8 Fe1 C11 154.17(11) . . ?
C5 Fe1 C11 126.25(11) . . ?
C6 Fe1 C11 108.19(12) . . ?
C8 C4 C5 107.62(19) . . ?
C8 C4 C2 123.08(19) . . ?
C5 C4 C2 129.28(19) . . ?
C8 C4 Fe1 69.58(13) . . ?
C5 C4 Fe1 69.54(12) . . ?
C2 C4 Fe1 125.26(15) . . ?
C6 C5 C4 107.7(2) . . ?
C6 C5 Fe1 69.72(14) . . ?
C4 C5 Fe1 69.26(12) . . ?
C6 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C5 108.2(2) . . ?
C7 C6 Fe1 69.55(15) . . ?
C5 C6 Fe1 69.71(13) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Fe1 C6 H6 126.4 . . ?
C8 C7 C6 108.7(2) . . ?
C8 C7 Fe1 69.81(14) . . ?
C6 C7 Fe1 69.85(15) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C4 107.9(2) . . ?
C7 C8 Fe1 69.71(15) . . ?
C4 C8 Fe1 69.49(13) . . ?
C7 C8 H8 126.1 . . ?
C4 C8 H8 126.1 . . ?
Fe1 C8 H8 126.3 . . ?
C13 C9 C10 107.3(3) . . ?
C13 C9 Fe1 69.56(19) . . ?
C10 C9 Fe1 70.18(17) . . ?
C13 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 125.5 . . ?
C11 C10 C9 107.6(3) . . ?
C11 C10 Fe1 70.28(17) . . ?
C9 C10 Fe1 69.02(18) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C10 108.4(3) . . ?
C12 C11 Fe1 69.77(16) . . ?
C10 C11 Fe1 69.60(16) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 126.4 . . ?
C11 C12 C13 108.5(3) . . ?
C11 C12 Fe1 70.47(16) . . ?
C13 C12 Fe1 69.27(16) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C9 108.2(3) . . ?
C12 C13 Fe1 70.59(18) . . ?
C9 C13 Fe1 69.72(17) . . ?
C12 C13 H13 125.9 . . ?
C9 C13 H13 125.9 . . ?
Fe1 C13 H13 125.4 . . ?
C19 C14 C15 124.56(19) . . ?
C19 C14 N1 118.31(19) . . ?
C15 C14 N1 117.13(18) . . ?
C16 C15 C14 116.3(2) . . ?
C16 C15 C20 121.3(2) . . ?
C14 C15 C20 122.37(19) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 116.2(2) . . ?
C14 C19 C23 123.0(2) . . ?
C18 C19 C23 120.8(2) . . ?
C15 C20 C21 110.69(18) . . ?
C15 C20 C22 111.3(2) . . ?
C21 C20 C22 111.4(2) . . ?
C15 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 111.1(2) . . ?
C19 C23 C25 110.6(2) . . ?
C24 C23 C25 110.7(3) . . ?
C19 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 124.7(2) . . ?
C31 C26 N3 117.7(2) . . ?
C27 C26 N3 117.61(19) . . ?
C28 C27 C26 116.4(2) . . ?
C28 C27 C32 121.3(2) . . ?
C26 C27 C32 122.30(19) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 115.7(2) . . ?
C26 C31 C35 122.6(2) . . ?
C30 C31 C35 121.7(2) . . ?
C27 C32 C33 113.2(2) . . ?
C27 C32 C34 110.4(2) . . ?
C33 C32 C34 110.3(2) . . ?
C27 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 110.2(2) . . ?
C31 C35 C37 112.2(3) . . ?
C36 C35 C37 111.8(3) . . ?
C31 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 P1 C44 106.95(10) . . ?
C38 P1 C51 106.38(10) . . ?
C44 P1 C51 104.79(10) . . ?
C38 P1 Au1 114.25(7) . . ?
C44 P1 Au1 110.76(7) . . ?
C51 P1 Au1 113.08(7) . . ?
C39 C38 C43 119.4(2) . . ?
C39 C38 P1 118.64(17) . . ?
C43 C38 P1 121.94(17) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C50 C44 C46 119.5(2) . . ?
C50 C44 P1 122.84(18) . . ?
C46 C44 P1 117.48(17) . . ?
C47 C46 C44 120.3(2) . . ?
C47 C46 H46 119.9 . . ?
C44 C46 H46 119.9 . . ?
C46 C47 C48 119.8(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C44 C50 C49 119.7(2) . . ?
C44 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C56 C51 C52 119.4(2) . . ?
C56 C51 P1 119.05(17) . . ?
C52 C51 P1 121.52(17) . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 119.9(2) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
F1 P2 F3 90.92(17) . . ?
F1 P2 F6 90.36(13) . . ?
F3 P2 F6 91.57(12) . . ?
F1 P2 F5 90.69(14) . . ?
F3 P2 F5 178.32(16) . . ?
F6 P2 F5 88.90(11) . . ?
F1 P2 F4 89.46(12) . . ?
F3 P2 F4 89.14(12) . . ?
F6 P2 F4 179.27(13) . . ?
F5 P2 F4 90.39(12) . . ?
F1 P2 F2 177.72(15) . . ?
F3 P2 F2 90.96(15) . . ?
F6 P2 F2 90.89(13) . . ?
F5 P2 F2 87.42(12) . . ?
F4 P2 F2 89.26(12) . . ?
Cl1 C60 Cl3 112.4(2) . . ?
Cl1 C60 Cl2 109.4(2) . . ?
Cl3 C60 Cl2 108.30(19) . . ?
Cl1 C60 D60 108.9 . . ?
Cl3 C60 D60 108.9 . . ?
Cl2 C60 D60 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.4(2) . . . . ?
C14 N1 N2 N3 -178.09(17) . . . . ?
N1 N2 N3 C1 -0.2(2) . . . . ?
N1 N2 N3 C26 178.10(18) . . . . ?
N2 N3 C1 C2 0.7(2) . . . . ?
C26 N3 C1 C2 -177.49(19) . . . . ?
N2 N3 C1 Au1 -178.83(13) . . . . ?
C26 N3 C1 Au1 3.0(3) . . . . ?
N2 N1 C2 C1 0.8(2) . . . . ?
C14 N1 C2 C1 178.18(19) . . . . ?
N2 N1 C2 C4 179.40(18) . . . . ?
C14 N1 C2 C4 -3.2(3) . . . . ?
N3 C1 C2 N1 -0.8(2) . . . . ?
Au1 C1 C2 N1 178.51(17) . . . . ?
N3 C1 C2 C4 -179.3(2) . . . . ?
Au1 C1 C2 C4 0.0(4) . . . . ?
N1 C2 C4 C8 -152.1(2) . . . . ?
C1 C2 C4 C8 26.1(3) . . . . ?
N1 C2 C4 C5 29.3(3) . . . . ?
C1 C2 C4 C5 -152.5(2) . . . . ?
N1 C2 C4 Fe1 120.69(19) . . . . ?
C1 C2 C4 Fe1 -61.1(3) . . . . ?
C8 C4 C5 C6 0.0(3) . . . . ?
C2 C4 C5 C6 178.8(2) . . . . ?
Fe1 C4 C5 C6 59.37(17) . . . . ?
C8 C4 C5 Fe1 -59.39(15) . . . . ?
C2 C4 C5 Fe1 119.4(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
Fe1 C5 C6 C7 59.11(19) . . . . ?
C4 C5 C6 Fe1 -59.08(15) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
Fe1 C6 C7 C8 59.18(19) . . . . ?
C5 C6 C7 Fe1 -59.21(18) . . . . ?
C6 C7 C8 C4 0.0(3) . . . . ?
Fe1 C7 C8 C4 59.22(16) . . . . ?
C6 C7 C8 Fe1 -59.20(19) . . . . ?
C5 C4 C8 C7 0.0(3) . . . . ?
C2 C4 C8 C7 -178.9(2) . . . . ?
Fe1 C4 C8 C7 -59.36(18) . . . . ?
C5 C4 C8 Fe1 59.36(15) . . . . ?
C2 C4 C8 Fe1 -119.5(2) . . . . ?
C13 C9 C10 C11 -0.1(3) . . . . ?
Fe1 C9 C10 C11 -60.0(2) . . . . ?
C13 C9 C10 Fe1 59.9(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
Fe1 C10 C11 C12 -59.1(2) . . . . ?
C9 C10 C11 Fe1 59.2(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
Fe1 C11 C12 C13 -59.0(2) . . . . ?
C10 C11 C12 Fe1 59.0(2) . . . . ?
C11 C12 C13 C9 -0.1(4) . . . . ?
Fe1 C12 C13 C9 -59.8(2) . . . . ?
C11 C12 C13 Fe1 59.8(2) . . . . ?
C10 C9 C13 C12 0.1(3) . . . . ?
Fe1 C9 C13 C12 60.4(2) . . . . ?
C10 C9 C13 Fe1 -60.3(2) . . . . ?
N2 N1 C14 C19 -97.3(2) . . . . ?
C2 N1 C14 C19 85.5(3) . . . . ?
N2 N1 C14 C15 82.4(2) . . . . ?
C2 N1 C14 C15 -94.8(2) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
N1 C14 C15 C16 179.18(18) . . . . ?
C19 C14 C15 C20 177.4(2) . . . . ?
N1 C14 C15 C20 -2.3(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C20 C15 C16 C17 -177.6(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
N1 C14 C19 C18 -179.88(19) . . . . ?
C15 C14 C19 C23 -179.4(2) . . . . ?
N1 C14 C19 C23 0.2(3) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C17 C18 C19 C23 -179.7(2) . . . . ?
C16 C15 C20 C21 76.5(3) . . . . ?
C14 C15 C20 C21 -102.0(2) . . . . ?
C16 C15 C20 C22 -48.0(3) . . . . ?
C14 C15 C20 C22 133.5(2) . . . . ?
C14 C19 C23 C24 116.9(3) . . . . ?
C18 C19 C23 C24 -63.0(4) . . . . ?
C14 C19 C23 C25 -119.8(3) . . . . ?
C18 C19 C23 C25 60.3(3) . . . . ?
N2 N3 C26 C31 99.8(2) . . . . ?
C1 N3 C26 C31 -82.1(3) . . . . ?
N2 N3 C26 C27 -82.5(2) . . . . ?
C1 N3 C26 C27 95.6(2) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
N3 C26 C27 C28 -177.40(19) . . . . ?
C31 C26 C27 C32 178.3(2) . . . . ?
N3 C26 C27 C32 0.7(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C32 C27 C28 C29 -178.7(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C27 C26 C31 C30 0.0(3) . . . . ?
N3 C26 C31 C30 177.6(2) . . . . ?
C27 C26 C31 C35 178.2(2) . . . . ?
N3 C26 C31 C35 -4.2(3) . . . . ?
C29 C30 C31 C26 0.1(4) . . . . ?
C29 C30 C31 C35 -178.1(2) . . . . ?
C28 C27 C32 C33 -38.6(3) . . . . ?
C26 C27 C32 C33 143.4(2) . . . . ?
C28 C27 C32 C34 85.6(3) . . . . ?
C26 C27 C32 C34 -92.5(3) . . . . ?
C26 C31 C35 C36 -95.9(3) . . . . ?
C30 C31 C35 C36 82.2(3) . . . . ?
C26 C31 C35 C37 138.8(3) . . . . ?
C30 C31 C35 C37 -43.2(3) . . . . ?
C44 P1 C38 C39 -103.9(2) . . . . ?
C51 P1 C38 C39 144.56(19) . . . . ?
Au1 P1 C38 C39 19.1(2) . . . . ?
C44 P1 C38 C43 75.5(2) . . . . ?
C51 P1 C38 C43 -36.1(2) . . . . ?
Au1 P1 C38 C43 -161.60(16) . . . . ?
C43 C38 C39 C40 0.0(4) . . . . ?
P1 C38 C39 C40 179.4(2) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C38 0.4(4) . . . . ?
C39 C38 C43 C42 -0.4(3) . . . . ?
P1 C38 C43 C42 -179.74(18) . . . . ?
C38 P1 C44 C50 11.7(2) . . . . ?
C51 P1 C44 C50 124.4(2) . . . . ?
Au1 P1 C44 C50 -113.33(18) . . . . ?
C38 P1 C44 C46 -173.32(17) . . . . ?
C51 P1 C44 C46 -60.65(19) . . . . ?
Au1 P1 C44 C46 61.60(19) . . . . ?
C50 C44 C46 C47 -0.5(3) . . . . ?
P1 C44 C46 C47 -175.57(19) . . . . ?
C44 C46 C47 C48 1.3(4) . . . . ?
C46 C47 C48 C49 -1.5(4) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C46 C44 C50 C49 -0.2(4) . . . . ?
P1 C44 C50 C49 174.67(19) . . . . ?
C48 C49 C50 C44 -0.1(4) . . . . ?
C38 P1 C51 C56 -99.62(19) . . . . ?
C44 P1 C51 C56 147.31(18) . . . . ?
Au1 P1 C51 C56 26.6(2) . . . . ?
C38 P1 C51 C52 79.3(2) . . . . ?
C44 P1 C51 C52 -33.8(2) . . . . ?
Au1 P1 C51 C52 -154.53(17) . . . . ?
C56 C51 C52 C53 1.3(3) . . . . ?
P1 C51 C52 C53 -177.57(18) . . . . ?
C51 C52 C53 C54 -1.3(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
C52 C51 C56 C55 -0.4(4) . . . . ?
P1 C51 C56 C55 178.5(2) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichlomethane (DCM)'
