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

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

data_js348_sq
_database_code_depnum_ccdc_archive 'CCDC 2124923'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Au2 Fe2 P2, C H Cl3'
_chemical_formula_sum            'C45 H37 Au2 Cl3 Fe2 P2'
_chemical_formula_weight         1251.67

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'
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'
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                   10.1146(2)
_cell_length_b                   18.5309(4)
_cell_length_c                   22.2454(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.3350(10)
_cell_angle_gamma                90
_cell_volume                     4125.47(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_F_000             2392

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    8.084
_shelx_estimated_absorpt_T_min   0.132
_shelx_estimated_absorpt_T_max   0.211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            72720
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         27.521
_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             9486
_reflns_number_gt                8441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0201P)²+22.6550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9486
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.40935(2) 0.42333(2) 0.75696(2) 0.01844(4) Uani 1 1 d . . . . .
Au2 Au 0.82971(2) 0.42550(2) 0.75706(2) 0.01650(4) Uani 1 1 d . . . . .
Fe1 Fe 0.61447(6) 0.42281(3) 0.90688(3) 0.01690(11) Uani 1 1 d . . . . .
Fe2 Fe 0.63369(6) 0.47397(3) 0.61406(3) 0.01759(11) Uani 1 1 d . . . . .
P1 P 0.91082(10) 0.45028(5) 0.85584(4) 0.01556(19) Uani 1 1 d . . . . .
P2 P 0.33538(10) 0.48107(6) 0.66738(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.4806(4) 0.3746(2) 0.83701(18) 0.0177(8) Uani 1 1 d . . . . .
C2 C 0.4277(4) 0.3763(2) 0.89349(19) 0.0213(8) Uani 1 1 d . . . . .
H2 H 0.3467 0.3992 0.8996 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5149(4) 0.3386(2) 0.9391(2) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.5015 0.3317 0.9801 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6254(4) 0.3133(2) 0.9121(2) 0.0258(9) Uani 1 1 d . . . . .
H4 H 0.6996 0.2867 0.9318 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6040(4) 0.3353(2) 0.84979(19) 0.0205(8) Uani 1 1 d . . . . .
H5 H 0.6627 0.3254 0.8211 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7847(4) 0.4778(2) 0.89956(18) 0.0176(8) Uani 1 1 d . . . . .
C7 C 0.6699(4) 0.5206(2) 0.8763(2) 0.0210(8) Uani 1 1 d . . . . .
H7 H 0.6485 0.5385 0.8361 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5948(4) 0.5311(2) 0.9248(2) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.5140 0.5579 0.9224 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6597(4) 0.4952(2) 0.9772(2) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.6297 0.4937 1.0157 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7772(4) 0.4620(2) 0.96217(18) 0.0213(8) Uani 1 1 d . . . . .
H10 H 0.8395 0.4342 0.9887 0.026 Uiso 1 1 calc R U . . .
C11 C 1.0322(4) 0.5237(2) 0.86369(18) 0.0186(8) Uani 1 1 d . . . . .
C12 C 1.1567(4) 0.5123(2) 0.84531(19) 0.0234(9) Uani 1 1 d . . . . .
H12 H 1.1798 0.4657 0.8324 0.028 Uiso 1 1 calc R U . . .
C13 C 1.2463(5) 0.5685(3) 0.8458(2) 0.0310(10) Uani 1 1 d . . . . .
H13 H 1.3312 0.5604 0.8336 0.037 Uiso 1 1 calc R U . . .
C14 C 1.2132(5) 0.6365(3) 0.8641(2) 0.0376(12) Uani 1 1 d . . . . .
H14 H 1.2744 0.6753 0.8636 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0905(6) 0.6481(3) 0.8830(3) 0.0402(13) Uani 1 1 d . . . . .
H15 H 1.0685 0.6947 0.8964 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9993(5) 0.5920(2) 0.8826(2) 0.0277(10) Uani 1 1 d . . . . .
H16 H 0.9149 0.6003 0.8953 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9974(4) 0.3762(2) 0.89786(18) 0.0187(8) Uani 1 1 d . . . . .
C18 C 0.9723(4) 0.3055(2) 0.8776(2) 0.0258(9) Uani 1 1 d . . . . .
H18 H 0.9120 0.2965 0.8415 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0356(5) 0.2487(3) 0.9104(3) 0.0386(12) Uani 1 1 d . . . . .
H19 H 1.0172 0.2005 0.8972 0.046 Uiso 1 1 calc R U . . .
C20 C 1.1259(5) 0.2617(3) 0.9625(3) 0.0390(13) Uani 1 1 d . . . . .
H20 H 1.1709 0.2226 0.9842 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1500(5) 0.3313(3) 0.9827(2) 0.0344(11) Uani 1 1 d . . . . .
H21 H 1.2112 0.3401 1.0185 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0855(4) 0.3885(2) 0.9508(2) 0.0258(9) Uani 1 1 d . . . . .
H22 H 1.1016 0.4364 0.9653 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7589(4) 0.4039(2) 0.66830(18) 0.0182(8) Uani 1 1 d . . . . .
C32 C 0.8166(4) 0.4253(2) 0.61618(19) 0.0229(8) Uani 1 1 d . . . . .
H32 H 0.8997 0.4494 0.6170 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7301(5) 0.4048(2) 0.56282(19) 0.0249(9) Uani 1 1 d . . . . .
H33 H 0.7456 0.4125 0.5222 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6169(5) 0.3708(2) 0.5809(2) 0.0258(9) Uani 1 1 d . . . . .
H34 H 0.5425 0.3519 0.5546 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6344(4) 0.3700(2) 0.64561(19) 0.0214(8) Uani 1 1 d . . . . .
H35 H 0.5734 0.3501 0.6698 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4676(4) 0.5241(2) 0.63515(18) 0.0190(8) Uani 1 1 d . . . . .
C37 C 0.5855(4) 0.5544(2) 0.6697(2) 0.0220(8) Uani 1 1 d . . . . .
H37 H 0.6061 0.5554 0.7127 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6660(4) 0.5828(2) 0.6280(2) 0.0241(9) Uani 1 1 d . . . . .
H38 H 0.7498 0.6061 0.6384 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6002(4) 0.5704(2) 0.5682(2) 0.0234(9) Uani 1 1 d . . . . .
H39 H 0.6324 0.5839 0.5318 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4780(4) 0.5344(2) 0.57220(18) 0.0199(8) Uani 1 1 d . . . . .
H40 H 0.4142 0.5196 0.5389 0.024 Uiso 1 1 calc R U . . .
C41 C 0.2153(4) 0.5527(2) 0.67466(19) 0.0202(8) Uani 1 1 d . . . . .
C42 C 0.2350(5) 0.6234(3) 0.6578(2) 0.0329(11) Uani 1 1 d . . . . .
H42 H 0.3127 0.6357 0.6407 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1422(5) 0.6767(3) 0.6658(3) 0.0390(12) Uani 1 1 d . . . . .
H43 H 0.1564 0.7250 0.6540 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0292(5) 0.6591(3) 0.6910(2) 0.0336(11) Uani 1 1 d . . . . .
H44 H -0.0338 0.6954 0.6971 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0081(5) 0.5886(3) 0.7074(2) 0.0298(10) Uani 1 1 d . . . . .
H45 H -0.0700 0.5766 0.7244 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0995(4) 0.5358(2) 0.6994(2) 0.0251(9) Uani 1 1 d . . . . .
H46 H 0.0839 0.4874 0.7107 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2490(4) 0.4270(2) 0.6053(2) 0.0221(8) Uani 1 1 d . . . . .
C48 C 0.2630(5) 0.3520(3) 0.6045(2) 0.0338(11) Uani 1 1 d . . . . .
H48 H 0.3149 0.3281 0.6376 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2008(5) 0.3120(3) 0.5550(3) 0.0387(12) Uani 1 1 d . . . . .
H49 H 0.2112 0.2611 0.5544 0.046 Uiso 1 1 calc R U . . .
C50 C 0.1240(5) 0.3467(3) 0.5069(2) 0.0333(11) Uani 1 1 d . . . . .
H50 H 0.0808 0.3195 0.4735 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1101(4) 0.4211(3) 0.5076(2) 0.0275(9) Uani 1 1 d . . . . .
H51 H 0.0586 0.4450 0.4744 0.033 Uiso 1 1 calc R U . . .
C52 C 0.1711(4) 0.4604(2) 0.5564(2) 0.0222(8) Uani 1 1 d . . . . .
H52 H 0.1598 0.5113 0.5568 0.027 Uiso 1 1 calc R U . . .
C1S C 0.9021(6) 0.2425(3) 0.6909(3) 0.0477(15) Uani 1 1 d . . . . .
H1S H 0.8978 0.2959 0.6971 0.057 Uiso 1 1 calc R U . . .
Cl1S Cl 0.9088(2) 0.22351(12) 0.61734(7) 0.0754(6) Uani 1 1 d . . . . .
Cl2S Cl 0.7672(2) 0.20011(12) 0.71690(13) 0.0885(7) Uani 1 1 d . . . . .
Cl3S Cl 1.0425(2) 0.20674(15) 0.73484(9) 0.0866(7) 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 2.033(4) . ?
Au1 P2 2.2897(10) . ?
Au2 C31 2.040(4) . ?
Au2 P1 2.2782(10) . ?
Fe1 C6 2.028(4) . ?
Fe1 C4 2.035(4) . ?
Fe1 C10 2.040(4) . ?
Fe1 C3 2.042(4) . ?
Fe1 C7 2.042(4) . ?
Fe1 C5 2.053(4) . ?
Fe1 C2 2.058(4) . ?
Fe1 C9 2.061(4) . ?
Fe1 C8 2.061(4) . ?
Fe1 C1 2.106(4) . ?
Fe2 C36 2.033(4) . ?
Fe2 C37 2.041(4) . ?
Fe2 C40 2.043(4) . ?
Fe2 C34 2.048(4) . ?
Fe2 C35 2.050(4) . ?
Fe2 C32 2.053(4) . ?
Fe2 C33 2.054(4) . ?
Fe2 C38 2.058(4) . ?
Fe2 C39 2.061(4) . ?
Fe2 C31 2.074(4) . ?
P1 C6 1.787(4) . ?
P1 C17 1.813(4) . ?
P1 C11 1.824(4) . ?
P2 C36 1.794(4) . ?
P2 C41 1.822(4) . ?
P2 C47 1.823(4) . ?
C1 C2 1.435(6) . ?
C1 C5 1.438(6) . ?
C2 C3 1.426(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(6) . ?
C6 C7 1.438(6) . ?
C7 C8 1.419(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(6) . ?
C17 C18 1.396(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.427(6) . ?
C31 C35 1.432(6) . ?
C32 C33 1.420(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.432(6) . ?
C36 C37 1.436(6) . ?
C37 C38 1.420(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.415(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(6) . ?
C47 C48 1.398(6) . ?
C48 C49 1.397(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C1S Cl1S 1.685(6) . ?
C1S Cl3S 1.734(6) . ?
C1S Cl2S 1.744(7) . ?
C1S H1S 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 P2 177.95(11) . . ?
C31 Au2 P1 179.33(13) . . ?
C6 Fe1 C4 117.79(17) . . ?
C6 Fe1 C10 41.35(16) . . ?
C4 Fe1 C10 106.72(18) . . ?
C6 Fe1 C3 151.64(17) . . ?
C4 Fe1 C3 40.86(19) . . ?
C10 Fe1 C3 117.14(17) . . ?
C6 Fe1 C7 41.38(16) . . ?
C4 Fe1 C7 152.71(18) . . ?
C10 Fe1 C7 69.41(17) . . ?
C3 Fe1 C7 165.41(18) . . ?
C6 Fe1 C5 108.40(16) . . ?
C4 Fe1 C5 40.98(17) . . ?
C10 Fe1 C5 128.22(17) . . ?
C3 Fe1 C5 68.27(18) . . ?
C7 Fe1 C5 119.15(17) . . ?
C6 Fe1 C2 166.17(16) . . ?
C4 Fe1 C2 68.41(18) . . ?
C10 Fe1 C2 151.59(17) . . ?
C3 Fe1 C2 40.71(17) . . ?
C7 Fe1 C2 127.87(17) . . ?
C5 Fe1 C2 67.42(17) . . ?
C6 Fe1 C9 68.65(17) . . ?
C4 Fe1 C9 126.99(19) . . ?
C10 Fe1 C9 40.54(17) . . ?
C3 Fe1 C9 107.32(18) . . ?
C7 Fe1 C9 68.48(18) . . ?
C5 Fe1 C9 165.81(18) . . ?
C2 Fe1 C9 118.71(17) . . ?
C6 Fe1 C8 68.46(17) . . ?
C4 Fe1 C8 165.02(19) . . ?
C10 Fe1 C8 68.25(18) . . ?
C3 Fe1 C8 127.57(18) . . ?
C7 Fe1 C8 40.46(17) . . ?
C5 Fe1 C8 152.96(18) . . ?
C2 Fe1 C8 108.85(18) . . ?
C9 Fe1 C8 40.24(18) . . ?
C6 Fe1 C1 128.06(16) . . ?
C4 Fe1 C1 69.09(16) . . ?
C10 Fe1 C1 166.39(17) . . ?
C3 Fe1 C1 68.77(16) . . ?
C7 Fe1 C1 108.01(16) . . ?
C5 Fe1 C1 40.42(16) . . ?
C2 Fe1 C1 40.30(15) . . ?
C9 Fe1 C1 152.14(17) . . ?
C8 Fe1 C1 119.04(17) . . ?
C36 Fe2 C37 41.28(16) . . ?
C36 Fe2 C40 41.13(16) . . ?
C37 Fe2 C40 68.91(16) . . ?
C36 Fe2 C34 118.80(18) . . ?
C37 Fe2 C34 152.37(19) . . ?
C40 Fe2 C34 109.21(17) . . ?
C36 Fe2 C35 108.23(17) . . ?
C37 Fe2 C35 117.93(17) . . ?
C40 Fe2 C35 129.45(17) . . ?
C34 Fe2 C35 40.70(17) . . ?
C36 Fe2 C32 165.38(17) . . ?
C37 Fe2 C32 126.92(17) . . ?
C40 Fe2 C32 152.10(17) . . ?
C34 Fe2 C32 67.99(18) . . ?
C35 Fe2 C32 67.68(17) . . ?
C36 Fe2 C33 152.65(17) . . ?
C37 Fe2 C33 165.22(18) . . ?
C40 Fe2 C33 119.07(17) . . ?
C34 Fe2 C33 40.38(19) . . ?
C35 Fe2 C33 67.95(18) . . ?
C32 Fe2 C33 40.47(17) . . ?
C36 Fe2 C38 68.65(17) . . ?
C37 Fe2 C38 40.54(17) . . ?
C40 Fe2 C38 68.09(17) . . ?
C34 Fe2 C38 166.34(19) . . ?
C35 Fe2 C38 151.20(18) . . ?
C32 Fe2 C38 107.72(18) . . ?
C33 Fe2 C38 128.12(19) . . ?
C36 Fe2 C39 68.63(17) . . ?
C37 Fe2 C39 68.26(17) . . ?
C40 Fe2 C39 40.44(17) . . ?
C34 Fe2 C39 129.23(18) . . ?
C35 Fe2 C39 167.54(17) . . ?
C32 Fe2 C39 118.40(18) . . ?
C33 Fe2 C39 108.92(18) . . ?
C38 Fe2 C39 40.19(17) . . ?
C36 Fe2 C31 127.38(16) . . ?
C37 Fe2 C31 106.48(16) . . ?
C40 Fe2 C31 166.74(17) . . ?
C34 Fe2 C31 68.74(16) . . ?
C35 Fe2 C31 40.64(16) . . ?
C32 Fe2 C31 40.46(16) . . ?
C33 Fe2 C31 68.47(16) . . ?
C38 Fe2 C31 117.07(17) . . ?
C39 Fe2 C31 150.81(17) . . ?
C6 P1 C17 105.38(19) . . ?
C6 P1 C11 104.96(19) . . ?
C17 P1 C11 104.32(19) . . ?
C6 P1 Au2 113.39(13) . . ?
C17 P1 Au2 115.11(14) . . ?
C11 P1 Au2 112.71(13) . . ?
C36 P2 C41 104.88(19) . . ?
C36 P2 C47 104.14(19) . . ?
C41 P2 C47 102.42(19) . . ?
C36 P2 Au1 112.78(14) . . ?
C41 P2 Au1 113.63(14) . . ?
C47 P2 Au1 117.59(14) . . ?
C2 C1 C5 105.1(3) . . ?
C2 C1 Au1 128.8(3) . . ?
C5 C1 Au1 125.8(3) . . ?
C2 C1 Fe1 68.0(2) . . ?
C5 C1 Fe1 67.8(2) . . ?
Au1 C1 Fe1 124.49(19) . . ?
C3 C2 C1 110.0(4) . . ?
C3 C2 Fe1 69.0(2) . . ?
C1 C2 Fe1 71.7(2) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 70.2(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 70.2(2) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 125.2 . . ?
C4 C5 C1 110.0(4) . . ?
C4 C5 Fe1 68.8(2) . . ?
C1 C5 Fe1 71.8(2) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
Fe1 C5 H5 125.9 . . ?
C10 C6 C7 107.9(4) . . ?
C10 C6 P1 127.7(3) . . ?
C7 C6 P1 124.4(3) . . ?
C10 C6 Fe1 69.8(2) . . ?
C7 C6 Fe1 69.8(2) . . ?
P1 C6 Fe1 125.5(2) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 Fe1 70.5(2) . . ?
C6 C7 Fe1 68.8(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 Fe1 69.9(3) . . ?
C7 C8 Fe1 69.1(2) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 68.9(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 Fe1 68.9(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 119.5(4) . . ?
C16 C11 P1 121.4(3) . . ?
C12 C11 P1 118.8(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 119.4(4) . . ?
C22 C17 P1 121.1(3) . . ?
C18 C17 P1 119.5(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C32 C31 C35 106.1(4) . . ?
C32 C31 Au2 127.2(3) . . ?
C35 C31 Au2 126.5(3) . . ?
C32 C31 Fe2 69.0(2) . . ?
C35 C31 Fe2 68.8(2) . . ?
Au2 C31 Fe2 122.67(19) . . ?
C33 C32 C31 109.3(4) . . ?
C33 C32 Fe2 69.8(2) . . ?
C31 C32 Fe2 70.6(2) . . ?
C33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
Fe2 C32 H32 125.9 . . ?
C34 C33 C32 107.9(4) . . ?
C34 C33 Fe2 69.6(2) . . ?
C32 C33 Fe2 69.7(2) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe2 C33 H33 126.2 . . ?
C33 C34 C35 107.7(4) . . ?
C33 C34 Fe2 70.0(3) . . ?
C35 C34 Fe2 69.7(2) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
Fe2 C34 H34 125.7 . . ?
C34 C35 C31 109.0(4) . . ?
C34 C35 Fe2 69.6(2) . . ?
C31 C35 Fe2 70.6(2) . . ?
C34 C35 H35 125.5 . . ?
C31 C35 H35 125.5 . . ?
Fe2 C35 H35 126.0 . . ?
C40 C36 C37 107.3(4) . . ?
C40 C36 P2 127.9(3) . . ?
C37 C36 P2 124.7(3) . . ?
C40 C36 Fe2 69.8(2) . . ?
C37 C36 Fe2 69.6(2) . . ?
P2 C36 Fe2 125.3(2) . . ?
C38 C37 C36 107.8(4) . . ?
C38 C37 Fe2 70.4(2) . . ?
C36 C37 Fe2 69.1(2) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
Fe2 C37 H37 126.0 . . ?
C39 C38 C37 108.5(4) . . ?
C39 C38 Fe2 70.0(2) . . ?
C37 C38 Fe2 69.1(2) . . ?
C39 C38 H38 125.7 . . ?
C37 C38 H38 125.7 . . ?
Fe2 C38 H38 126.8 . . ?
C38 C39 C40 108.2(4) . . ?
C38 C39 Fe2 69.8(2) . . ?
C40 C39 Fe2 69.1(2) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 H39 125.9 . . ?
Fe2 C39 H39 126.8 . . ?
C39 C40 C36 108.1(4) . . ?
C39 C40 Fe2 70.5(2) . . ?
C36 C40 Fe2 69.1(2) . . ?
C39 C40 H40 125.9 . . ?
C36 C40 H40 125.9 . . ?
Fe2 C40 H40 126.1 . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P2 122.8(3) . . ?
C46 C41 P2 118.6(3) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.7(4) . . ?
C52 C47 P2 120.2(3) . . ?
C48 C47 P2 121.2(3) . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
Cl1S C1S Cl3S 108.8(3) . . ?
Cl1S C1S Cl2S 111.8(4) . . ?
Cl3S C1S Cl2S 104.9(4) . . ?
Cl1S C1S H1S 110.4 . . ?
Cl3S C1S H1S 110.4 . . ?
Cl2S C1S H1S 110.4 . . ?

_refine_diff_density_max         1.920
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.134


####################################################################### 
# 
# 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_js412
_database_code_depnum_ccdc_archive 'CCDC 2124924'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H74 Au4 Fe4 P4, 2(F6 Sb), 2.5(C2 H4 Cl2)'
_chemical_formula_sum            'C93 H84 Au4 Cl5 F12 Fe4 P4 Sb2'
_chemical_formula_weight         2985.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 '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                   14.2855(9)
_cell_length_b                   14.8272(10)
_cell_length_c                   23.6022(19)
_cell_angle_alpha                71.730(2)
_cell_angle_beta                 83.076(3)
_cell_angle_gamma                89.182(2)
_cell_volume                     4711.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_F_000             2834

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.640
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            152889
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21676
_reflns_number_gt                19326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_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)+(0.0202P)²+11.6930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21676
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58946(2) 0.27222(2) 0.25122(2) 0.01578(3) Uani 1 1 d . . . . .
Au2 Au 0.39126(2) 0.28189(2) 0.32984(2) 0.01510(3) Uani 1 1 d . . . . .
Au3 Au 0.63170(2) 0.46413(2) 0.19357(2) 0.01768(3) Uani 1 1 d . . . . .
Au4 Au 0.37756(2) 0.47371(2) 0.31400(2) 0.01731(3) Uani 1 1 d . . . . .
Fe1 Fe 0.46065(3) 0.25801(3) 0.16335(2) 0.01636(9) Uani 1 1 d . . . . .
Fe2 Fe 0.51415(3) 0.24680(3) 0.42735(2) 0.01697(9) Uani 1 1 d . . . . .
Fe4 Fe 0.21088(3) 0.61799(3) 0.41319(2) 0.02067(10) Uani 1 1 d . . . . .
Fe3 Fe 0.81685(3) 0.60662(4) 0.04242(2) 0.02233(10) Uani 1 1 d . . . . .
P1 P 0.30443(6) 0.19781(6) 0.28749(4) 0.01613(15) Uani 1 1 d . . . . .
P2 P 0.65610(6) 0.16944(6) 0.32932(4) 0.01697(16) Uani 1 1 d . . . . .
P3 P 0.72605(6) 0.59069(6) 0.18500(4) 0.01674(16) Uani 1 1 d . . . . .
P4 P 0.30254(6) 0.61050(6) 0.27489(4) 0.01631(15) Uani 1 1 d . . . . .
C1 C 0.5428(2) 0.3679(2) 0.17216(14) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.5726(2) 0.3472(2) 0.11671(14) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.6335 0.3271 0.1055 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4961(3) 0.3617(2) 0.08184(15) 0.0246(7) Uani 1 1 d . . . . .
H3 H 0.4976 0.3541 0.0432 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4172(3) 0.3894(2) 0.11452(16) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.3566 0.4036 0.1016 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4441(2) 0.3922(2) 0.16965(15) 0.0182(6) Uani 1 1 d . . . . .
H5 H 0.4040 0.4076 0.2003 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3697(2) 0.1638(2) 0.22780(14) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.4631(2) 0.1261(2) 0.22890(15) 0.0206(7) Uani 1 1 d . . . . .
H7 H 0.4975 0.1088 0.2626 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4952(3) 0.1190(2) 0.17119(16) 0.0250(7) Uani 1 1 d . . . . .
H8 H 0.5552 0.0978 0.1593 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4221(3) 0.1491(2) 0.13452(16) 0.0264(8) Uani 1 1 d . . . . .
H9 H 0.4245 0.1507 0.0938 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3442(2) 0.1767(2) 0.16865(15) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.2859 0.1994 0.1548 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2518(2) 0.0886(2) 0.34120(15) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.1957(4) 0.0957(3) 0.3914(2) 0.0578(15) Uani 1 1 d . . . . .
H12 H 0.1890 0.1557 0.3978 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1489(4) 0.0167(4) 0.4326(2) 0.0664(18) Uani 1 1 d . . . . .
H13 H 0.1116 0.0224 0.4674 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1566(3) -0.0697(3) 0.4230(2) 0.0432(11) Uani 1 1 d . . . . .
H14 H 0.1221 -0.1236 0.4499 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2150(4) -0.0775(3) 0.3741(2) 0.0469(12) Uani 1 1 d . . . . .
H15 H 0.2228 -0.1378 0.3682 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2625(3) 0.0017(3) 0.33319(18) 0.0361(9) Uani 1 1 d . . . . .
H16 H 0.3026 -0.0046 0.2995 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2034(2) 0.2605(2) 0.25505(15) 0.0203(7) Uani 1 1 d . . . . .
C18 C 0.1340(3) 0.2108(3) 0.2398(2) 0.0348(9) Uani 1 1 d . . . . .
H18 H 0.1392 0.1443 0.2470 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0576(3) 0.2575(3) 0.2143(2) 0.0429(11) Uani 1 1 d . . . . .
H19 H 0.0103 0.2230 0.2041 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0498(3) 0.3541(3) 0.2036(2) 0.0397(10) Uani 1 1 d . . . . .
H20 H -0.0024 0.3862 0.1857 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1182(3) 0.4039(3) 0.2190(2) 0.0393(10) Uani 1 1 d . . . . .
H21 H 0.1130 0.4704 0.2117 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1945(3) 0.3568(3) 0.24509(18) 0.0292(8) Uani 1 1 d . . . . .
H22 H 0.2410 0.3911 0.2562 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4537(2) 0.3678(2) 0.37330(14) 0.0155(6) Uani 1 1 d . . . . .
C32 C 0.4201(2) 0.3481(2) 0.43667(15) 0.0218(7) Uani 1 1 d . . . . .
H32 H 0.3563 0.3352 0.4542 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4978(3) 0.3511(3) 0.46815(16) 0.0270(8) Uani 1 1 d . . . . .
H33 H 0.4948 0.3417 0.5100 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5811(3) 0.3706(2) 0.42618(16) 0.0254(7) Uani 1 1 d . . . . .
H34 H 0.6433 0.3764 0.4353 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5553(2) 0.3798(2) 0.36872(15) 0.0192(6) Uani 1 1 d . . . . .
H35 H 0.5977 0.3919 0.3328 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5854(2) 0.1431(2) 0.40139(14) 0.0188(6) Uani 1 1 d . . . . .
C37 C 0.4867(2) 0.1186(2) 0.41199(15) 0.0199(6) Uani 1 1 d . . . . .
H37 H 0.4499 0.1078 0.3837 0.024 Uiso 1 1 calc R U . . .
C38 C 0.4532(3) 0.1135(2) 0.47213(15) 0.0246(7) Uani 1 1 d . . . . .
H38 H 0.3898 0.1011 0.4906 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5312(3) 0.1303(3) 0.49977(15) 0.0279(8) Uani 1 1 d . . . . .
H39 H 0.5290 0.1294 0.5403 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6130(3) 0.1486(2) 0.45674(15) 0.0230(7) Uani 1 1 d . . . . .
H40 H 0.6748 0.1621 0.4634 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6793(2) 0.0547(2) 0.31904(14) 0.0189(6) Uani 1 1 d . . . . .
C42 C 0.6604(3) -0.0305(3) 0.36470(16) 0.0279(8) Uani 1 1 d . . . . .
H42 H 0.6300 -0.0304 0.4028 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6855(3) -0.1158(3) 0.35540(19) 0.0348(9) Uani 1 1 d . . . . .
H43 H 0.6730 -0.1739 0.3871 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7285(3) -0.1162(3) 0.3001(2) 0.0335(9) Uani 1 1 d . . . . .
H44 H 0.7460 -0.1747 0.2938 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7465(3) -0.0319(3) 0.2538(2) 0.0394(10) Uani 1 1 d . . . . .
H45 H 0.7763 -0.0324 0.2157 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7209(3) 0.0531(3) 0.26302(18) 0.0339(9) Uani 1 1 d . . . . .
H46 H 0.7318 0.1109 0.2308 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7693(2) 0.2089(3) 0.34280(15) 0.0236(7) Uani 1 1 d . . . . .
C48 C 0.7946(3) 0.3044(3) 0.32144(18) 0.0310(8) Uani 1 1 d . . . . .
H48 H 0.7553 0.3488 0.2974 0.037 Uiso 1 1 calc R U . . .
C49 C 0.8783(3) 0.3351(3) 0.3355(2) 0.0451(11) Uani 1 1 d . . . . .
H49 H 0.8959 0.4006 0.3210 0.054 Uiso 1 1 calc R U . . .
C50 C 0.9353(3) 0.2706(4) 0.3702(2) 0.0503(12) Uani 1 1 d . . . . .
H50 H 0.9917 0.2919 0.3801 0.060 Uiso 1 1 calc R U . . .
C51 C 0.9109(3) 0.1754(4) 0.3908(2) 0.0482(12) Uani 1 1 d . . . . .
H51 H 0.9510 0.1312 0.4142 0.058 Uiso 1 1 calc R U . . .
C52 C 0.8278(3) 0.1440(3) 0.37729(19) 0.0358(9) Uani 1 1 d . . . . .
H52 H 0.8108 0.0782 0.3916 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8243(2) 0.5926(2) 0.13016(14) 0.0192(6) Uani 1 1 d . . . . .
C62 C 0.8600(2) 0.5095(3) 0.11663(15) 0.0255(7) Uani 1 1 d . . . . .
H62 H 0.8361 0.4463 0.1351 0.031 Uiso 1 1 calc R U . . .
C63 C 0.9374(3) 0.5390(3) 0.07078(16) 0.0330(9) Uani 1 1 d . . . . .
H63 H 0.9745 0.4987 0.0532 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9498(3) 0.6386(3) 0.05562(17) 0.0349(9) Uani 1 1 d . . . . .
H64 H 0.9966 0.6764 0.0260 0.042 Uiso 1 1 calc R U . . .
C65 C 0.8810(2) 0.6728(3) 0.09190(15) 0.0261(8) Uani 1 1 d . . . . .
H65 H 0.8737 0.7369 0.0911 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6798(3) 0.6051(3) 0.02541(17) 0.0358(9) Uani 1 1 d . . . . .
H66 H 0.6256 0.5902 0.0546 0.043 Uiso 1 1 calc R U . . .
C67 C 0.7324(3) 0.5393(3) 0.00321(18) 0.0367(9) Uani 1 1 d . . . . .
H67 H 0.7202 0.4728 0.0149 0.044 Uiso 1 1 calc R U . . .
C68 C 0.8064(3) 0.5902(4) -0.03938(18) 0.0426(11) Uani 1 1 d . . . . .
H68 H 0.8527 0.5640 -0.0617 0.051 Uiso 1 1 calc R U . . .
C69 C 0.7998(3) 0.6866(4) -0.04311(18) 0.0468(12) Uani 1 1 d . . . . .
H69 H 0.8411 0.7366 -0.0682 0.056 Uiso 1 1 calc R U . . .
C70 C 0.7209(3) 0.6962(3) -0.0029(2) 0.0412(10) Uani 1 1 d . . . . .
H70 H 0.6998 0.7535 0.0037 0.049 Uiso 1 1 calc R U . . .
C71 C 0.7760(2) 0.5937(2) 0.25176(14) 0.0190(6) Uani 1 1 d . . . . .
C72 C 0.7149(3) 0.5910(3) 0.30283(16) 0.0275(8) Uani 1 1 d . . . . .
H72 H 0.6488 0.5840 0.3031 0.033 Uiso 1 1 calc R U . . .
C73 C 0.7504(3) 0.5987(3) 0.35361(17) 0.0344(9) Uani 1 1 d . . . . .
H73 H 0.7085 0.5976 0.3883 0.041 Uiso 1 1 calc R U . . .
C74 C 0.8467(3) 0.6077(3) 0.35367(16) 0.0324(9) Uani 1 1 d . . . . .
H74 H 0.8708 0.6137 0.3881 0.039 Uiso 1 1 calc R U . . .
C75 C 0.9072(3) 0.6080(3) 0.30390(17) 0.0333(9) Uani 1 1 d . . . . .
H75 H 0.9733 0.6126 0.3044 0.040 Uiso 1 1 calc R U . . .
C76 C 0.8723(3) 0.6016(3) 0.25251(16) 0.0290(8) Uani 1 1 d . . . . .
H76 H 0.9147 0.6026 0.2180 0.035 Uiso 1 1 calc R U . . .
C77 C 0.6707(2) 0.7045(2) 0.15943(14) 0.0212(7) Uani 1 1 d . . . . .
C78 C 0.7163(3) 0.7881(3) 0.15743(17) 0.0286(8) Uani 1 1 d . . . . .
H78 H 0.7751 0.7853 0.1729 0.034 Uiso 1 1 calc R U . . .
C79 C 0.6765(3) 0.8747(3) 0.13313(19) 0.0391(10) Uani 1 1 d . . . . .
H79 H 0.7086 0.9314 0.1312 0.047 Uiso 1 1 calc R U . . .
C80 C 0.5909(3) 0.8796(3) 0.11176(19) 0.0406(10) Uani 1 1 d . . . . .
H80 H 0.5644 0.9397 0.0945 0.049 Uiso 1 1 calc R U . . .
C81 C 0.5427(3) 0.7972(3) 0.1152(2) 0.0420(10) Uani 1 1 d . . . . .
H81 H 0.4826 0.8008 0.1014 0.050 Uiso 1 1 calc R U . . .
C82 C 0.5826(3) 0.7093(3) 0.13879(17) 0.0283(8) Uani 1 1 d . . . . .
H82 H 0.5500 0.6527 0.1409 0.034 Uiso 1 1 calc R U . . .
C91 C 0.2040(2) 0.6164(2) 0.32785(14) 0.0186(6) Uani 1 1 d . . . . .
C92 C 0.1620(2) 0.7006(2) 0.33612(15) 0.0222(7) Uani 1 1 d . . . . .
H92 H 0.1814 0.7641 0.3139 0.027 Uiso 1 1 calc R U . . .
C93 C 0.0863(3) 0.6722(3) 0.38329(16) 0.0292(8) Uani 1 1 d . . . . .
H93 H 0.0461 0.7135 0.3981 0.035 Uiso 1 1 calc R U . . .
C94 C 0.0810(3) 0.5710(3) 0.40469(17) 0.0300(8) Uani 1 1 d . . . . .
H94 H 0.0371 0.5332 0.4365 0.036 Uiso 1 1 calc R U . . .
C95 C 0.1526(2) 0.5365(3) 0.37041(15) 0.0236(7) Uani 1 1 d . . . . .
H95 H 0.1644 0.4716 0.3749 0.028 Uiso 1 1 calc R U . . .
C96 C 0.3436(3) 0.5889(3) 0.43794(18) 0.0327(9) Uani 1 1 d . . . . .
H96 H 0.3949 0.5685 0.4158 0.039 Uiso 1 1 calc R U . . .
C97 C 0.3218(3) 0.6846(3) 0.43262(19) 0.0356(9) Uani 1 1 d . . . . .
H97 H 0.3557 0.7394 0.4064 0.043 Uiso 1 1 calc R U . . .
C98 C 0.2403(3) 0.6834(3) 0.47352(18) 0.0355(9) Uani 1 1 d . . . . .
H98 H 0.2099 0.7376 0.4796 0.043 Uiso 1 1 calc R U . . .
C99 C 0.2120(3) 0.5875(3) 0.50380(16) 0.0320(8) Uani 1 1 d . . . . .
H99 H 0.1593 0.5660 0.5337 0.038 Uiso 1 1 calc R U . . .
C100 C 0.2761(3) 0.5293(3) 0.48162(17) 0.0326(9) Uani 1 1 d . . . . .
H100 H 0.2741 0.4619 0.4940 0.039 Uiso 1 1 calc R U . . .
C101 C 0.2558(2) 0.6288(2) 0.20398(14) 0.0191(6) Uani 1 1 d . . . . .
C102 C 0.3112(3) 0.6054(2) 0.15822(16) 0.0249(7) Uani 1 1 d . . . . .
H102 H 0.3727 0.5820 0.1641 0.030 Uiso 1 1 calc R U . . .
C103 C 0.2768(3) 0.6162(3) 0.10402(17) 0.0328(9) Uani 1 1 d . . . . .
H103 H 0.3148 0.6004 0.0728 0.039 Uiso 1 1 calc R U . . .
C104 C 0.1869(3) 0.6502(3) 0.09532(17) 0.0345(9) Uani 1 1 d . . . . .
H104 H 0.1629 0.6562 0.0585 0.041 Uiso 1 1 calc R U . . .
C105 C 0.1325(3) 0.6751(3) 0.13997(17) 0.0314(8) Uani 1 1 d . . . . .
H105 H 0.0714 0.6992 0.1337 0.038 Uiso 1 1 calc R U . . .
C106 C 0.1664(3) 0.6651(3) 0.19430(16) 0.0255(7) Uani 1 1 d . . . . .
H106 H 0.1287 0.6830 0.2249 0.031 Uiso 1 1 calc R U . . .
C107 C 0.3759(2) 0.7136(2) 0.26437(15) 0.0199(6) Uani 1 1 d . . . . .
C108 C 0.4611(2) 0.7016(3) 0.28914(17) 0.0270(8) Uani 1 1 d . . . . .
H108 H 0.4812 0.6394 0.3087 0.032 Uiso 1 1 calc R U . . .
C109 C 0.5164(3) 0.7797(3) 0.2853(2) 0.0362(9) Uani 1 1 d . . . . .
H109 H 0.5741 0.7709 0.3024 0.043 Uiso 1 1 calc R U . . .
C110 C 0.4880(3) 0.8707(3) 0.25669(19) 0.0338(9) Uani 1 1 d . . . . .
H110 H 0.5255 0.9242 0.2547 0.041 Uiso 1 1 calc R U . . .
C111 C 0.4047(3) 0.8834(2) 0.23097(17) 0.0293(8) Uani 1 1 d . . . . .
H111 H 0.3856 0.9457 0.2109 0.035 Uiso 1 1 calc R U . . .
C112 C 0.3490(2) 0.8058(2) 0.23432(15) 0.0227(7) Uani 1 1 d . . . . .
H112 H 0.2923 0.8151 0.2161 0.027 Uiso 1 1 calc R U . . .
Sb1 Sb 0.13954(2) 0.23659(2) 0.51635(2) 0.03094(6) Uani 1 1 d . . . . .
F1 F 0.19256(17) 0.29070(18) 0.43586(10) 0.0409(6) Uani 1 1 d . . . . .
F2 F 0.0682(2) 0.3462(2) 0.50917(13) 0.0617(9) Uani 1 1 d . . . . .
F3 F 0.04427(18) 0.1779(2) 0.49194(13) 0.0581(8) Uani 1 1 d . . . . .
F4 F 0.21442(17) 0.13004(17) 0.52322(11) 0.0390(5) Uani 1 1 d . . . . .
F5 F 0.23633(19) 0.29529(18) 0.54071(11) 0.0446(6) Uani 1 1 d . . . . .
F6 F 0.08647(18) 0.18481(19) 0.59664(11) 0.0474(7) Uani 1 1 d . . . . .
Sb2 Sb 0.85446(2) 0.21820(2) 0.10151(2) 0.02813(5) Uani 1 1 d . . . . .
F7 F 0.7861(2) 0.3082(2) 0.04846(11) 0.0534(7) Uani 1 1 d . . . . .
F8 F 0.8014(2) 0.26251(19) 0.16408(11) 0.0526(7) Uani 1 1 d . . . . .
F9 F 0.75322(19) 0.1310(2) 0.11786(11) 0.0483(7) Uani 1 1 d . . . . .
F11 F 0.9547(2) 0.3059(2) 0.08539(12) 0.0504(7) Uani 1 1 d . . . . .
F10 F 0.90474(18) 0.17750(19) 0.03676(11) 0.0437(6) Uani 1 1 d . . . . .
F12 F 0.9198(2) 0.1271(2) 0.15453(13) 0.0562(7) Uani 1 1 d . . . . .
Cl1S Cl 1.14744(9) -0.03057(10) 0.20412(7) 0.0613(3) Uani 1 1 d . . . . .
C1S C 1.0349(4) -0.0422(4) 0.2480(2) 0.0513(12) Uani 1 1 d . . . . .
H1S1 H 1.0430 -0.0367 0.2879 0.062 Uiso 1 1 calc R U . . .
H1S2 H 0.9948 0.0104 0.2280 0.062 Uiso 1 1 calc R U . . .
Cl2S Cl 0.95845(9) -0.14512(9) 0.18737(6) 0.0539(3) Uani 1 1 d . . . . .
C2S C 0.9865(4) -0.1347(4) 0.2563(2) 0.0517(12) Uani 1 1 d . . . . .
H2S1 H 0.9278 -0.1408 0.2844 0.062 Uiso 1 1 calc R U . . .
H2S2 H 1.0279 -0.1872 0.2746 0.062 Uiso 1 1 calc R U . . .
Cl3S Cl 0.59769(10) 0.16067(12) 0.01227(6) 0.0671(4) Uani 1 1 d . . . . .
C3S C 0.7102(3) 0.1207(4) -0.0090(2) 0.0447(11) Uani 1 1 d . . . . .
H3S1 H 0.7594 0.1667 -0.0084 0.054 Uiso 1 1 calc R U . . .
H3S2 H 0.7219 0.0589 0.0207 0.054 Uiso 1 1 calc R U . . .
Cl4S Cl 0.64655(12) 0.01588(10) -0.07286(8) 0.0728(4) Uani 1 1 d . . . . .
C4S C 0.7181(4) 0.1097(3) -0.0706(2) 0.0447(11) Uani 1 1 d . . . . .
H4S1 H 0.7846 0.0981 -0.0833 0.054 Uiso 1 1 calc R U . . .
H4S2 H 0.6997 0.1695 -0.0996 0.054 Uiso 1 1 calc R U . . .
Cl5S Cl 0.87114(13) -0.07464(12) 0.00240(11) 0.1053(7) Uani 1 1 d . . . . .
C5S C 0.9766(6) 0.0079(5) -0.0253(3) 0.111(3) Uani 1 1 d . . . . .
H5S1 H 1.0170 -0.0074 -0.0580 0.133 Uiso 1 1 calc R U . . .
H5S2 H 0.9573 0.0749 -0.0401 0.133 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 2.134(3) . ?
Au1 P2 2.2906(8) . ?
Au1 Au3 2.7813(2) . ?
Au1 Fe1 2.9895(5) . ?
Au1 Au2 3.2201(3) . ?
Au2 C31 2.132(3) . ?
Au2 P1 2.2839(8) . ?
Au2 Au4 2.7573(2) . ?
Au2 Fe2 2.9742(5) . ?
Au3 C1 2.136(3) . ?
Au3 P3 2.2689(8) . ?
Au4 C31 2.133(3) . ?
Au4 P4 2.2619(8) . ?
Fe1 C10 2.037(3) . ?
Fe1 C9 2.044(3) . ?
Fe1 C6 2.049(3) . ?
Fe1 C5 2.050(3) . ?
Fe1 C4 2.059(3) . ?
Fe1 C2 2.059(3) . ?
Fe1 C3 2.062(3) . ?
Fe1 C8 2.069(3) . ?
Fe1 C7 2.082(3) . ?
Fe1 C1 2.098(3) . ?
Fe2 C40 2.034(3) . ?
Fe2 C36 2.043(3) . ?
Fe2 C32 2.046(3) . ?
Fe2 C39 2.050(3) . ?
Fe2 C33 2.060(3) . ?
Fe2 C35 2.068(3) . ?
Fe2 C34 2.073(3) . ?
Fe2 C38 2.073(3) . ?
Fe2 C31 2.093(3) . ?
Fe2 C37 2.094(3) . ?
Fe4 C91 2.036(3) . ?
Fe4 C98 2.042(4) . ?
Fe4 C95 2.042(3) . ?
Fe4 C99 2.045(4) . ?
Fe4 C94 2.045(4) . ?
Fe4 C92 2.045(3) . ?
Fe4 C97 2.050(4) . ?
Fe4 C100 2.050(4) . ?
Fe4 C96 2.051(4) . ?
Fe4 C93 2.054(4) . ?
Fe3 C61 2.031(3) . ?
Fe3 C69 2.037(4) . ?
Fe3 C65 2.041(3) . ?
Fe3 C62 2.043(3) . ?
Fe3 C68 2.043(4) . ?
Fe3 C67 2.046(4) . ?
Fe3 C64 2.047(4) . ?
Fe3 C66 2.048(4) . ?
Fe3 C70 2.048(4) . ?
Fe3 C63 2.055(4) . ?
P1 C6 1.795(3) . ?
P1 C11 1.820(3) . ?
P1 C17 1.821(3) . ?
P2 C36 1.802(3) . ?
P2 C41 1.813(3) . ?
P2 C47 1.824(3) . ?
P3 C61 1.785(3) . ?
P3 C77 1.810(3) . ?
P3 C71 1.819(3) . ?
P4 C91 1.787(3) . ?
P4 C107 1.801(3) . ?
P4 C101 1.816(3) . ?
C1 C2 1.450(4) . ?
C1 C5 1.454(4) . ?
C2 C3 1.420(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.439(4) . ?
C6 C7 1.439(5) . ?
C7 C8 1.419(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.363(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.378(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C35 1.452(4) . ?
C31 C32 1.453(4) . ?
C32 C33 1.416(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.424(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.434(5) . ?
C36 C40 1.436(4) . ?
C37 C38 1.421(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.419(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.422(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.384(5) . ?
C41 C46 1.390(5) . ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.383(5) . ?
C47 C52 1.392(5) . ?
C48 C49 1.397(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C65 1.436(5) . ?
C61 C62 1.437(5) . ?
C62 C63 1.419(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.415(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.418(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C70 1.407(6) . ?
C66 C67 1.412(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.406(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.419(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.385(5) . ?
C71 C72 1.390(5) . ?
C72 C73 1.393(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.393(5) . ?
C77 C82 1.397(5) . ?
C78 C79 1.378(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.371(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C91 C95 1.433(5) . ?
C91 C92 1.434(5) . ?
C92 C93 1.420(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.424(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.416(5) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C100 1.409(6) . ?
C96 C97 1.417(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.417(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.417(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.416(6) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.391(5) . ?
C101 C106 1.395(5) . ?
C102 C103 1.388(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.374(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.399(5) . ?
C107 C112 1.400(5) . ?
C108 C109 1.386(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.386(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.384(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.384(5) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
Sb1 F3 1.866(3) . ?
Sb1 F4 1.871(2) . ?
Sb1 F6 1.874(2) . ?
Sb1 F2 1.879(3) . ?
Sb1 F5 1.881(3) . ?
Sb1 F1 1.882(2) . ?
Sb2 F12 1.857(3) . ?
Sb2 F11 1.870(3) . ?
Sb2 F8 1.874(2) . ?
Sb2 F7 1.874(3) . ?
Sb2 F10 1.875(2) . ?
Sb2 F9 1.876(2) . ?
Cl1S C1S 1.784(5) . ?
C1S C2S 1.491(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl2S C2S 1.775(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
Cl3S C3S 1.776(5) . ?
C3S C4S 1.505(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
Cl4S C4S 1.755(5) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
Cl5S C5S 1.874(10) . ?
C5S C5S 1.393(16) 2_755 ?
C5S H5S1 0.9900 . ?
C5S H5S2 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 Au1 P2 173.26(9) . . ?
C1 Au1 Au3 49.38(8) . . ?
P2 Au1 Au3 128.57(2) . . ?
C1 Au1 Fe1 44.57(8) . . ?
P2 Au1 Fe1 136.83(2) . . ?
Au3 Au1 Fe1 93.953(10) . . ?
C1 Au1 Au2 91.68(9) . . ?
P2 Au1 Au2 95.06(2) . . ?
Au3 Au1 Au2 101.239(6) . . ?
Fe1 Au1 Au2 81.536(11) . . ?
C31 Au2 P1 171.89(9) . . ?
C31 Au2 Au4 49.73(8) . . ?
P1 Au2 Au4 125.33(2) . . ?
C31 Au2 Fe2 44.71(8) . . ?
P1 Au2 Fe2 139.21(2) . . ?
Au4 Au2 Fe2 94.420(10) . . ?
C31 Au2 Au1 91.22(9) . . ?
P1 Au2 Au1 96.40(2) . . ?
Au4 Au2 Au1 102.187(5) . . ?
Fe2 Au2 Au1 81.943(11) . . ?
C1 Au3 P3 161.90(8) . . ?
C1 Au3 Au1 49.32(8) . . ?
P3 Au3 Au1 146.83(2) . . ?
C31 Au4 P4 160.39(8) . . ?
C31 Au4 Au2 49.70(8) . . ?
P4 Au4 Au2 147.90(2) . . ?
C10 Fe1 C9 40.86(14) . . ?
C10 Fe1 C6 41.24(13) . . ?
C9 Fe1 C6 68.84(13) . . ?
C10 Fe1 C5 119.32(14) . . ?
C9 Fe1 C5 151.58(14) . . ?
C6 Fe1 C5 110.39(13) . . ?
C10 Fe1 C4 100.47(14) . . ?
C9 Fe1 C4 114.19(15) . . ?
C6 Fe1 C4 121.29(14) . . ?
C5 Fe1 C4 40.25(13) . . ?
C10 Fe1 C2 153.02(13) . . ?
C9 Fe1 C2 119.88(14) . . ?
C6 Fe1 C2 165.16(13) . . ?
C5 Fe1 C2 68.21(13) . . ?
C4 Fe1 C2 67.91(14) . . ?
C10 Fe1 C3 115.39(14) . . ?
C9 Fe1 C3 100.15(14) . . ?
C6 Fe1 C3 154.09(14) . . ?
C5 Fe1 C3 67.79(14) . . ?
C4 Fe1 C3 40.26(14) . . ?
C2 Fe1 C3 40.30(13) . . ?
C10 Fe1 C8 68.43(14) . . ?
C9 Fe1 C8 40.23(15) . . ?
C6 Fe1 C8 68.61(13) . . ?
C5 Fe1 C8 167.93(14) . . ?
C4 Fe1 C8 151.06(14) . . ?
C2 Fe1 C8 109.47(14) . . ?
C3 Fe1 C8 118.70(14) . . ?
C10 Fe1 C7 68.27(14) . . ?
C9 Fe1 C7 67.49(14) . . ?
C6 Fe1 C7 40.77(13) . . ?
C5 Fe1 C7 131.59(13) . . ?
C4 Fe1 C7 161.52(14) . . ?
C2 Fe1 C7 128.49(13) . . ?
C3 Fe1 C7 157.51(14) . . ?
C8 Fe1 C7 39.99(13) . . ?
C10 Fe1 C1 158.98(14) . . ?
C9 Fe1 C1 159.69(14) . . ?
C6 Fe1 C1 128.42(12) . . ?
C5 Fe1 C1 41.00(12) . . ?
C4 Fe1 C1 68.50(13) . . ?
C2 Fe1 C1 40.81(12) . . ?
C3 Fe1 C1 68.37(12) . . ?
C8 Fe1 C1 129.58(14) . . ?
C7 Fe1 C1 116.88(12) . . ?
C10 Fe1 Au1 134.34(10) . . ?
C9 Fe1 Au1 133.32(11) . . ?
C6 Fe1 Au1 93.44(9) . . ?
C5 Fe1 Au1 74.65(9) . . ?
C4 Fe1 Au1 111.89(9) . . ?
C2 Fe1 Au1 71.83(9) . . ?
C3 Fe1 Au1 110.11(10) . . ?
C8 Fe1 Au1 93.32(10) . . ?
C7 Fe1 Au1 71.34(9) . . ?
C1 Fe1 Au1 45.54(8) . . ?
C40 Fe2 C36 41.24(13) . . ?
C40 Fe2 C32 153.37(13) . . ?
C36 Fe2 C32 164.56(13) . . ?
C40 Fe2 C39 40.74(14) . . ?
C36 Fe2 C39 68.63(14) . . ?
C32 Fe2 C39 119.90(14) . . ?
C40 Fe2 C33 116.00(14) . . ?
C36 Fe2 C33 154.74(14) . . ?
C32 Fe2 C33 40.35(13) . . ?
C39 Fe2 C33 100.70(15) . . ?
C40 Fe2 C35 119.94(14) . . ?
C36 Fe2 C35 110.75(13) . . ?
C32 Fe2 C35 68.28(13) . . ?
C39 Fe2 C35 152.22(14) . . ?
C33 Fe2 C35 67.68(14) . . ?
C40 Fe2 C34 101.45(14) . . ?
C36 Fe2 C34 121.95(14) . . ?
C32 Fe2 C34 67.92(14) . . ?
C39 Fe2 C34 115.18(15) . . ?
C33 Fe2 C34 40.31(15) . . ?
C35 Fe2 C34 39.91(13) . . ?
C40 Fe2 C38 68.36(14) . . ?
C36 Fe2 C38 68.37(14) . . ?
C32 Fe2 C38 108.98(14) . . ?
C39 Fe2 C38 40.24(15) . . ?
C33 Fe2 C38 118.88(15) . . ?
C35 Fe2 C38 167.30(13) . . ?
C34 Fe2 C38 151.84(14) . . ?
C40 Fe2 C31 159.19(14) . . ?
C36 Fe2 C31 128.04(12) . . ?
C32 Fe2 C31 41.07(12) . . ?
C39 Fe2 C31 159.80(14) . . ?
C33 Fe2 C31 68.46(13) . . ?
C35 Fe2 C31 40.84(12) . . ?
C34 Fe2 C31 68.19(12) . . ?
C38 Fe2 C31 129.04(13) . . ?
C40 Fe2 C37 68.11(13) . . ?
C36 Fe2 C37 40.53(13) . . ?
C32 Fe2 C37 127.89(13) . . ?
C39 Fe2 C37 67.29(14) . . ?
C33 Fe2 C37 157.44(14) . . ?
C35 Fe2 C37 131.41(13) . . ?
C34 Fe2 C37 161.78(14) . . ?
C38 Fe2 C37 39.87(13) . . ?
C31 Fe2 C37 116.29(12) . . ?
C40 Fe2 Au2 133.44(10) . . ?
C36 Fe2 Au2 92.58(9) . . ?
C32 Fe2 Au2 72.16(9) . . ?
C39 Fe2 Au2 132.49(11) . . ?
C33 Fe2 Au2 110.43(10) . . ?
C35 Fe2 Au2 74.78(9) . . ?
C34 Fe2 Au2 111.78(10) . . ?
C38 Fe2 Au2 92.54(10) . . ?
C31 Fe2 Au2 45.78(8) . . ?
C37 Fe2 Au2 70.51(9) . . ?
C91 Fe4 C98 152.17(16) . . ?
C91 Fe4 C95 41.15(13) . . ?
C98 Fe4 C95 164.63(17) . . ?
C91 Fe4 C99 167.11(15) . . ?
C98 Fe4 C99 40.58(16) . . ?
C95 Fe4 C99 126.85(15) . . ?
C91 Fe4 C94 68.89(14) . . ?
C98 Fe4 C94 126.32(17) . . ?
C95 Fe4 C94 40.55(15) . . ?
C99 Fe4 C94 104.52(16) . . ?
C91 Fe4 C92 41.16(13) . . ?
C98 Fe4 C92 117.33(15) . . ?
C95 Fe4 C92 68.87(14) . . ?
C99 Fe4 C92 148.23(15) . . ?
C94 Fe4 C92 68.60(15) . . ?
C91 Fe4 C97 120.57(15) . . ?
C98 Fe4 C97 40.52(17) . . ?
C95 Fe4 C97 153.34(16) . . ?
C99 Fe4 C97 68.22(17) . . ?
C94 Fe4 C97 165.92(17) . . ?
C92 Fe4 C97 110.79(16) . . ?
C91 Fe4 C100 131.04(14) . . ?
C98 Fe4 C100 68.00(15) . . ?
C95 Fe4 C100 107.96(15) . . ?
C99 Fe4 C100 40.45(15) . . ?
C94 Fe4 C100 114.92(17) . . ?
C92 Fe4 C100 170.97(15) . . ?
C97 Fe4 C100 67.98(17) . . ?
C91 Fe4 C96 111.84(14) . . ?
C98 Fe4 C96 67.90(16) . . ?
C95 Fe4 C96 119.31(15) . . ?
C99 Fe4 C96 67.88(16) . . ?
C94 Fe4 C96 149.63(17) . . ?
C92 Fe4 C96 133.21(16) . . ?
C97 Fe4 C96 40.44(16) . . ?
C100 Fe4 C96 40.19(17) . . ?
C91 Fe4 C93 68.73(14) . . ?
C98 Fe4 C93 106.51(16) . . ?
C95 Fe4 C93 68.36(15) . . ?
C99 Fe4 C93 114.03(16) . . ?
C94 Fe4 C93 40.68(16) . . ?
C92 Fe4 C93 40.53(14) . . ?
C97 Fe4 C93 129.81(17) . . ?
C100 Fe4 C93 147.21(17) . . ?
C96 Fe4 C93 169.68(17) . . ?
C61 Fe3 C69 151.52(19) . . ?
C61 Fe3 C65 41.30(13) . . ?
C69 Fe3 C65 116.42(18) . . ?
C61 Fe3 C62 41.32(14) . . ?
C69 Fe3 C62 164.80(18) . . ?
C65 Fe3 C62 69.21(15) . . ?
C61 Fe3 C68 167.88(18) . . ?
C69 Fe3 C68 40.3(2) . . ?
C65 Fe3 C68 148.40(17) . . ?
C62 Fe3 C68 127.82(18) . . ?
C61 Fe3 C67 131.15(15) . . ?
C69 Fe3 C67 67.87(19) . . ?
C65 Fe3 C67 170.13(16) . . ?
C62 Fe3 C67 109.06(16) . . ?
C68 Fe3 C67 40.34(18) . . ?
C61 Fe3 C64 68.71(14) . . ?
C69 Fe3 C64 106.06(17) . . ?
C65 Fe3 C64 40.59(15) . . ?
C62 Fe3 C64 68.36(16) . . ?
C68 Fe3 C64 114.98(16) . . ?
C67 Fe3 C64 148.70(18) . . ?
C61 Fe3 C66 111.33(14) . . ?
C69 Fe3 C66 67.74(17) . . ?
C65 Fe3 C66 131.43(16) . . ?
C62 Fe3 C66 120.31(16) . . ?
C68 Fe3 C66 67.71(16) . . ?
C67 Fe3 C66 40.35(17) . . ?
C64 Fe3 C66 167.78(19) . . ?
C61 Fe3 C70 119.62(16) . . ?
C69 Fe3 C70 40.65(19) . . ?
C65 Fe3 C70 108.96(17) . . ?
C62 Fe3 C70 153.54(17) . . ?
C68 Fe3 C70 68.05(18) . . ?
C67 Fe3 C70 67.97(18) . . ?
C64 Fe3 C70 128.41(19) . . ?
C66 Fe3 C70 40.17(18) . . ?
C61 Fe3 C63 68.71(14) . . ?
C69 Fe3 C63 126.34(17) . . ?
C65 Fe3 C63 68.45(16) . . ?
C62 Fe3 C63 40.50(14) . . ?
C68 Fe3 C63 106.10(16) . . ?
C67 Fe3 C63 117.00(18) . . ?
C64 Fe3 C63 40.36(18) . . ?
C66 Fe3 C63 151.78(19) . . ?
C70 Fe3 C63 165.27(18) . . ?
C6 P1 C11 106.00(15) . . ?
C6 P1 C17 104.95(15) . . ?
C11 P1 C17 103.28(15) . . ?
C6 P1 Au2 114.20(11) . . ?
C11 P1 Au2 113.22(11) . . ?
C17 P1 Au2 114.15(11) . . ?
C36 P2 C41 104.89(15) . . ?
C36 P2 C47 103.61(15) . . ?
C41 P2 C47 104.41(16) . . ?
C36 P2 Au1 114.60(11) . . ?
C41 P2 Au1 112.79(11) . . ?
C47 P2 Au1 115.35(12) . . ?
C61 P3 C77 106.49(16) . . ?
C61 P3 C71 105.81(15) . . ?
C77 P3 C71 104.05(15) . . ?
C61 P3 Au3 107.77(11) . . ?
C77 P3 Au3 114.36(12) . . ?
C71 P3 Au3 117.56(11) . . ?
C91 P4 C107 106.02(15) . . ?
C91 P4 C101 105.93(15) . . ?
C107 P4 C101 105.85(15) . . ?
C91 P4 Au4 108.10(11) . . ?
C107 P4 Au4 112.07(11) . . ?
C101 P4 Au4 118.11(11) . . ?
C2 C1 C5 105.0(3) . . ?
C2 C1 Fe1 68.16(17) . . ?
C5 C1 Fe1 67.72(17) . . ?
C2 C1 Au1 115.7(2) . . ?
C5 C1 Au1 121.4(2) . . ?
Fe1 C1 Au1 89.89(12) . . ?
C2 C1 Au3 116.1(2) . . ?
C5 C1 Au3 116.6(2) . . ?
Fe1 C1 Au3 171.18(16) . . ?
Au1 C1 Au3 81.30(10) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 Fe1 69.97(19) . . ?
C1 C2 Fe1 71.03(18) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
Fe1 C2 H2 125.1 . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 Fe1 69.74(19) . . ?
C2 C3 Fe1 69.73(18) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 Fe1 69.53(18) . . ?
C3 C4 Fe1 70.00(19) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 Fe1 70.22(19) . . ?
C1 C5 Fe1 71.28(18) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Fe1 C5 H5 124.8 . . ?
C10 C6 C7 106.9(3) . . ?
C10 C6 P1 127.7(3) . . ?
C7 C6 P1 125.2(2) . . ?
C10 C6 Fe1 68.93(18) . . ?
C7 C6 Fe1 70.84(18) . . ?
P1 C6 Fe1 120.91(17) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 Fe1 69.49(19) . . ?
C6 C7 Fe1 68.39(18) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 128.0 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 68.95(19) . . ?
C7 C8 Fe1 70.51(19) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.8(3) . . ?
C8 C9 Fe1 70.82(19) . . ?
C10 C9 Fe1 69.31(18) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.83(19) . . ?
C6 C10 Fe1 69.83(18) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.8 . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 P1 123.4(3) . . ?
C12 C11 P1 117.6(3) . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 P1 121.2(3) . . ?
C18 C17 P1 119.6(3) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C35 C31 C32 105.3(3) . . ?
C35 C31 Fe2 68.66(17) . . ?
C32 C31 Fe2 67.76(17) . . ?
C35 C31 Au2 121.6(2) . . ?
C32 C31 Au2 115.3(2) . . ?
Fe2 C31 Au2 89.51(11) . . ?
C35 C31 Au4 118.6(2) . . ?
C32 C31 Au4 114.5(2) . . ?
Fe2 C31 Au4 169.83(16) . . ?
Au2 C31 Au4 80.57(10) . . ?
C33 C32 C31 109.0(3) . . ?
C33 C32 Fe2 70.3(2) . . ?
C31 C32 Fe2 71.17(17) . . ?
C33 C32 H32 125.5 . . ?
C31 C32 H32 125.5 . . ?
Fe2 C32 H32 124.6 . . ?
C32 C33 C34 108.2(3) . . ?
C32 C33 Fe2 69.32(19) . . ?
C34 C33 Fe2 70.3(2) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe2 C33 H33 126.0 . . ?
C35 C34 C33 108.2(3) . . ?
C35 C34 Fe2 69.85(19) . . ?
C33 C34 Fe2 69.3(2) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 126.5 . . ?
C34 C35 C31 109.2(3) . . ?
C34 C35 Fe2 70.24(19) . . ?
C31 C35 Fe2 70.50(17) . . ?
C34 C35 H35 125.4 . . ?
C31 C35 H35 125.4 . . ?
Fe2 C35 H35 125.4 . . ?
C37 C36 C40 107.4(3) . . ?
C37 C36 P2 124.5(2) . . ?
C40 C36 P2 128.0(3) . . ?
C37 C36 Fe2 71.66(18) . . ?
C40 C36 Fe2 69.08(18) . . ?
P2 C36 Fe2 121.33(16) . . ?
C38 C37 C36 108.2(3) . . ?
C38 C37 Fe2 69.28(19) . . ?
C36 C37 Fe2 67.81(18) . . ?
C38 C37 H37 125.9 . . ?
C36 C37 H37 125.9 . . ?
Fe2 C37 H37 128.6 . . ?
C39 C38 C37 107.9(3) . . ?
C39 C38 Fe2 69.0(2) . . ?
C37 C38 Fe2 70.85(19) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
Fe2 C38 H38 125.7 . . ?
C38 C39 C40 108.7(3) . . ?
C38 C39 Fe2 70.75(19) . . ?
C40 C39 Fe2 69.05(19) . . ?
C38 C39 H39 125.6 . . ?
C40 C39 H39 125.6 . . ?
Fe2 C39 H39 126.1 . . ?
C39 C40 C36 107.7(3) . . ?
C39 C40 Fe2 70.22(19) . . ?
C36 C40 Fe2 69.68(18) . . ?
C39 C40 H40 126.2 . . ?
C36 C40 H40 126.2 . . ?
Fe2 C40 H40 125.5 . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 P2 123.1(3) . . ?
C46 C41 P2 117.9(3) . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C48 C47 C52 120.0(3) . . ?
C48 C47 P2 119.8(3) . . ?
C52 C47 P2 120.1(3) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 119.8(4) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C65 C61 C62 107.7(3) . . ?
C65 C61 P3 128.4(3) . . ?
C62 C61 P3 123.9(3) . . ?
C65 C61 Fe3 69.73(18) . . ?
C62 C61 Fe3 69.79(18) . . ?
P3 C61 Fe3 125.47(17) . . ?
C63 C62 C61 107.7(3) . . ?
C63 C62 Fe3 70.2(2) . . ?
C61 C62 Fe3 68.89(19) . . ?
C63 C62 H62 126.1 . . ?
C61 C62 H62 126.1 . . ?
Fe3 C62 H62 126.3 . . ?
C64 C63 C62 108.3(3) . . ?
C64 C63 Fe3 69.5(2) . . ?
C62 C63 Fe3 69.3(2) . . ?
C64 C63 H63 125.8 . . ?
C62 C63 H63 125.8 . . ?
Fe3 C63 H63 127.0 . . ?
C63 C64 C65 108.8(3) . . ?
C63 C64 Fe3 70.1(2) . . ?
C65 C64 Fe3 69.5(2) . . ?
C63 C64 H64 125.6 . . ?
C65 C64 H64 125.6 . . ?
Fe3 C64 H64 126.4 . . ?
C64 C65 C61 107.5(3) . . ?
C64 C65 Fe3 69.9(2) . . ?
C61 C65 Fe3 68.97(18) . . ?
C64 C65 H65 126.3 . . ?
C61 C65 H65 126.3 . . ?
Fe3 C65 H65 126.4 . . ?
C70 C66 C67 108.6(4) . . ?
C70 C66 Fe3 69.9(2) . . ?
C67 C66 Fe3 69.8(2) . . ?
C70 C66 H66 125.7 . . ?
C67 C66 H66 125.7 . . ?
Fe3 C66 H66 126.1 . . ?
C68 C67 C66 107.7(4) . . ?
C68 C67 Fe3 69.7(2) . . ?
C66 C67 Fe3 69.9(2) . . ?
C68 C67 H67 126.1 . . ?
C66 C67 H67 126.1 . . ?
Fe3 C67 H67 125.9 . . ?
C69 C68 C67 108.1(4) . . ?
C69 C68 Fe3 69.6(2) . . ?
C67 C68 Fe3 70.0(2) . . ?
C69 C68 H68 126.0 . . ?
C67 C68 H68 126.0 . . ?
Fe3 C68 H68 126.1 . . ?
C68 C69 C70 108.3(4) . . ?
C68 C69 Fe3 70.1(2) . . ?
C70 C69 Fe3 70.1(2) . . ?
C68 C69 H69 125.9 . . ?
C70 C69 H69 125.9 . . ?
Fe3 C69 H69 125.5 . . ?
C66 C70 C69 107.3(4) . . ?
C66 C70 Fe3 69.9(2) . . ?
C69 C70 Fe3 69.2(2) . . ?
C66 C70 H70 126.3 . . ?
C69 C70 H70 126.3 . . ?
Fe3 C70 H70 126.1 . . ?
C76 C71 C72 119.4(3) . . ?
C76 C71 P3 122.1(3) . . ?
C72 C71 P3 118.5(3) . . ?
C71 C72 C73 120.1(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 119.9(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 120.5(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.0(3) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C82 119.3(3) . . ?
C78 C77 P3 121.1(3) . . ?
C82 C77 P3 119.5(3) . . ?
C79 C78 C77 120.2(4) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C80 C79 C78 120.5(4) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 120.3(4) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C82 120.0(4) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 119.7(4) . . ?
C81 C82 H82 120.1 . . ?
C77 C82 H82 120.1 . . ?
C95 C91 C92 107.4(3) . . ?
C95 C91 P4 125.6(3) . . ?
C92 C91 P4 127.0(3) . . ?
C95 C91 Fe4 69.67(18) . . ?
C92 C91 Fe4 69.76(18) . . ?
P4 C91 Fe4 125.60(17) . . ?
C93 C92 C91 108.0(3) . . ?
C93 C92 Fe4 70.1(2) . . ?
C91 C92 Fe4 69.08(18) . . ?
C93 C92 H92 126.0 . . ?
C91 C92 H92 126.0 . . ?
Fe4 C92 H92 126.4 . . ?
C92 C93 C94 108.2(3) . . ?
C92 C93 Fe4 69.40(19) . . ?
C94 C93 Fe4 69.3(2) . . ?
C92 C93 H93 125.9 . . ?
C94 C93 H93 125.9 . . ?
Fe4 C93 H93 127.0 . . ?
C95 C94 C93 108.2(3) . . ?
C95 C94 Fe4 69.6(2) . . ?
C93 C94 Fe4 70.0(2) . . ?
C95 C94 H94 125.9 . . ?
C93 C94 H94 125.9 . . ?
Fe4 C94 H94 126.0 . . ?
C94 C95 C91 108.2(3) . . ?
C94 C95 Fe4 69.8(2) . . ?
C91 C95 Fe4 69.18(19) . . ?
C94 C95 H95 125.9 . . ?
C91 C95 H95 125.9 . . ?
Fe4 C95 H95 126.7 . . ?
C100 C96 C97 108.4(4) . . ?
C100 C96 Fe4 69.9(2) . . ?
C97 C96 Fe4 69.7(2) . . ?
C100 C96 H96 125.8 . . ?
C97 C96 H96 125.8 . . ?
Fe4 C96 H96 126.2 . . ?
C98 C97 C96 107.5(4) . . ?
C98 C97 Fe4 69.4(2) . . ?
C96 C97 Fe4 69.8(2) . . ?
C98 C97 H97 126.2 . . ?
C96 C97 H97 126.2 . . ?
Fe4 C97 H97 126.1 . . ?
C97 C98 C99 108.2(4) . . ?
C97 C98 Fe4 70.0(2) . . ?
C99 C98 Fe4 69.8(2) . . ?
C97 C98 H98 125.9 . . ?
C99 C98 H98 125.9 . . ?
Fe4 C98 H98 125.8 . . ?
C100 C99 C98 107.8(4) . . ?
C100 C99 Fe4 70.0(2) . . ?
C98 C99 Fe4 69.6(2) . . ?
C100 C99 H99 126.1 . . ?
C98 C99 H99 126.1 . . ?
Fe4 C99 H99 125.9 . . ?
C96 C100 C99 108.1(4) . . ?
C96 C100 Fe4 69.9(2) . . ?
C99 C100 Fe4 69.6(2) . . ?
C96 C100 H100 125.9 . . ?
C99 C100 H100 125.9 . . ?
Fe4 C100 H100 126.1 . . ?
C102 C101 C106 119.3(3) . . ?
C102 C101 P4 118.6(3) . . ?
C106 C101 P4 122.1(3) . . ?
C103 C102 C101 120.1(3) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.2(4) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C105 C104 C103 120.0(3) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.4(4) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C101 120.0(3) . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C108 C107 C112 118.8(3) . . ?
C108 C107 P4 118.8(3) . . ?
C112 C107 P4 122.4(3) . . ?
C109 C108 C107 120.4(3) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C108 C109 C110 120.2(4) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C111 C110 C109 119.9(3) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C112 C111 C110 120.4(3) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C111 C112 C107 120.3(3) . . ?
C111 C112 H112 119.8 . . ?
C107 C112 H112 119.8 . . ?
F3 Sb1 F4 90.26(13) . . ?
F3 Sb1 F6 90.07(13) . . ?
F4 Sb1 F6 90.55(11) . . ?
F3 Sb1 F2 91.62(15) . . ?
F4 Sb1 F2 177.97(13) . . ?
F6 Sb1 F2 90.23(11) . . ?
F3 Sb1 F5 179.55(13) . . ?
F4 Sb1 F5 89.35(11) . . ?
F6 Sb1 F5 90.16(12) . . ?
F2 Sb1 F5 88.77(14) . . ?
F3 Sb1 F1 90.44(12) . . ?
F4 Sb1 F1 90.30(11) . . ?
F6 Sb1 F1 179.01(12) . . ?
F2 Sb1 F1 88.91(11) . . ?
F5 Sb1 F1 89.34(11) . . ?
F12 Sb2 F11 91.04(13) . . ?
F12 Sb2 F8 90.65(14) . . ?
F11 Sb2 F8 89.65(12) . . ?
F12 Sb2 F7 178.66(13) . . ?
F11 Sb2 F7 90.30(14) . . ?
F8 Sb2 F7 89.27(12) . . ?
F12 Sb2 F10 91.67(13) . . ?
F11 Sb2 F10 90.37(11) . . ?
F8 Sb2 F10 177.68(13) . . ?
F7 Sb2 F10 88.41(12) . . ?
F12 Sb2 F9 89.26(13) . . ?
F11 Sb2 F9 179.48(13) . . ?
F8 Sb2 F9 89.92(12) . . ?
F7 Sb2 F9 89.40(13) . . ?
F10 Sb2 F9 90.05(11) . . ?
C2S C1S Cl1S 112.2(4) . . ?
C2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
C2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1S C2S Cl2S 112.1(4) . . ?
C1S C2S H2S1 109.2 . . ?
Cl2S C2S H2S1 109.2 . . ?
C1S C2S H2S2 109.2 . . ?
Cl2S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
C4S C3S Cl3S 112.2(3) . . ?
C4S C3S H3S1 109.2 . . ?
Cl3S C3S H3S1 109.2 . . ?
C4S C3S H3S2 109.2 . . ?
Cl3S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?
C3S C4S Cl4S 112.4(3) . . ?
C3S C4S H4S1 109.1 . . ?
Cl4S C4S H4S1 109.1 . . ?
C3S C4S H4S2 109.1 . . ?
Cl4S C4S H4S2 109.1 . . ?
H4S1 C4S H4S2 107.9 . . ?
C5S C5S Cl5S 103.6(8) 2_755 . ?
C5S C5S H5S1 111.0 2_755 . ?
Cl5S C5S H5S1 111.0 . . ?
C5S C5S H5S2 111.0 2_755 . ?
Cl5S C5S H5S2 111.0 . . ?
H5S1 C5S H5S2 109.0 . . ?

_refine_diff_density_max         2.176
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.112


# start Validation Reply Form
_vrf_PLAT910_mo_js412            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)  16 Note  
RESPONSE: The most of the missing diffractions were obscured by 
the beamstop. Their number represent just 0.01% of the total number
of collected diffractions.
;
####################################################################### 
# 
# 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_js608_sq
_database_code_depnum_ccdc_archive 'CCDC 2124930'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H42 Au2 Cu2 Fe2 N2 P2, 2(B F4), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C49.50 H45 Au2 B2 Cl3 Cu2 F8 Fe2 N2 P2'
_chemical_formula_weight         1642.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4517(8)
_cell_length_b                   17.3088(6)
_cell_length_c                   15.9032(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.1740(10)
_cell_angle_gamma                90
_cell_volume                     5503.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.851
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            57601
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         27.498
_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             6322
_reflns_number_gt                5908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0290P)²+16.2420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6322
_refine_ls_number_parameters     348
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.52566(2) 0.56172(2) 0.40164(2) 0.03852(5) Uani 1 1 d . . . . .
Cu1 Cu 0.41330(2) 0.53723(2) 0.44769(3) 0.04325(9) Uani 1 1 d . . . . .
Fe1 Fe 0.35996(2) 0.41997(3) 0.35854(3) 0.04287(10) Uani 1 1 d . . . . .
P1 P 0.38884(4) 0.35079(5) 0.56144(5) 0.04345(18) Uani 1 1 d . . . . .
C1 C 0.44914(14) 0.48143(17) 0.35609(18) 0.0360(6) Uani 1 1 d . U . . .
C2 C 0.45961(17) 0.39897(19) 0.3630(2) 0.0452(7) Uani 1 1 d . U . . .
H2 H 0.488616 0.373587 0.408346 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4194(2) 0.3626(2) 0.2910(3) 0.0600(9) Uani 1 1 d . U . . .
H3 H 0.417746 0.309261 0.279784 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3822(2) 0.4195(2) 0.2389(2) 0.0578(9) Uani 1 1 d . U . . .
H4 H 0.351188 0.410738 0.187077 0.069 Uiso 1 1 calc R U . . .
C5 C 0.39934(16) 0.4919(2) 0.2775(2) 0.0442(7) Uani 1 1 d . U . . .
H5 H 0.381287 0.539594 0.255712 0.053 Uiso 1 1 calc R U . . .
C6 C 0.33069(16) 0.3774(2) 0.4650(2) 0.0457(7) Uani 1 1 d . U . . .
C7 C 0.3046(2) 0.3309(2) 0.3911(2) 0.0583(9) Uani 1 1 d . U . . .
H7 H 0.312928 0.278072 0.384770 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2635(2) 0.3796(3) 0.3286(3) 0.0658(10) Uani 1 1 d . U . . .
H8 H 0.240358 0.364306 0.273673 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2640(2) 0.4535(3) 0.3635(3) 0.0633(10) Uani 1 1 d . U . . .
H9 H 0.240680 0.496337 0.335626 0.076 Uiso 1 1 calc R U . . .
C10 C 0.30474(17) 0.4542(2) 0.4472(2) 0.0519(8) Uani 1 1 d . U . . .
H10 H 0.313281 0.496976 0.484370 0.062 Uiso 1 1 calc R U . . .
C11 C 0.34114(17) 0.3394(2) 0.6448(2) 0.0482(7) Uani 1 1 d . U . . .
C12 C 0.3715(2) 0.3007(3) 0.7202(3) 0.0661(10) Uani 1 1 d . U . . .
H12 H 0.413634 0.277598 0.724418 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3393(3) 0.2962(3) 0.7889(3) 0.0766(12) Uani 1 1 d . U . . .
H13 H 0.359554 0.270066 0.839586 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2783(3) 0.3300(3) 0.7820(3) 0.0753(12) Uani 1 1 d . U . . .
H14 H 0.256562 0.326922 0.828428 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2475(2) 0.3688(3) 0.7079(3) 0.0701(11) Uani 1 1 d . U . . .
H15 H 0.205377 0.391779 0.704176 0.084 Uiso 1 1 calc R U . . .
C16 C 0.27968(19) 0.3733(2) 0.6391(2) 0.0572(9) Uani 1 1 d . U . . .
H16 H 0.259249 0.399628 0.588631 0.069 Uiso 1 1 calc R U . . .
C17A C 0.4191(4) 0.2509(3) 0.5378(5) 0.0405(19) Uani 0.53(2) 1 d G U P A 1
C18A C 0.4820(3) 0.2387(3) 0.5201(6) 0.060(2) Uani 0.53(2) 1 d G U P A 1
H18A H 0.512492 0.279847 0.524088 0.072 Uiso 0.53(2) 1 calc R U P A 1
C19A C 0.4999(3) 0.1656(4) 0.4966(9) 0.083(3) Uani 0.53(2) 1 d G U P A 1
H19A H 0.542448 0.157310 0.484668 0.100 Uiso 0.53(2) 1 calc R U P A 1
C20A C 0.4549(4) 0.1047(3) 0.4908(8) 0.085(3) Uani 0.53(2) 1 d G U P A 1
H20A H 0.466939 0.055242 0.474884 0.102 Uiso 0.53(2) 1 calc R U P A 1
C21A C 0.3919(4) 0.1169(4) 0.5085(7) 0.072(3) Uani 0.53(2) 1 d G U P A 1
H21A H 0.361473 0.075710 0.504519 0.086 Uiso 0.53(2) 1 calc R U P A 1
C22A C 0.3741(4) 0.1900(4) 0.5320(5) 0.057(2) Uani 0.53(2) 1 d G U P A 1
H22A H 0.331515 0.198247 0.543939 0.069 Uiso 0.53(2) 1 calc R U P A 1
C17B C 0.4089(4) 0.2575(3) 0.5494(6) 0.048(2) Uani 0.47(2) 1 d G U P A 2
C18B C 0.4751(3) 0.2411(4) 0.5474(7) 0.055(2) Uani 0.47(2) 1 d G U P A 2
H18B H 0.506707 0.281203 0.552925 0.067 Uiso 0.47(2) 1 calc R U P A 2
C19B C 0.4947(3) 0.1653(4) 0.5373(9) 0.075(3) Uani 0.47(2) 1 d G U P A 2
H19B H 0.539417 0.154191 0.536010 0.091 Uiso 0.47(2) 1 calc R U P A 2
C20B C 0.4480(4) 0.1059(3) 0.5292(8) 0.068(3) Uani 0.47(2) 1 d G U P A 2
H20B H 0.461171 0.054670 0.522399 0.082 Uiso 0.47(2) 1 calc R U P A 2
C21B C 0.3818(3) 0.1223(4) 0.5312(6) 0.060(3) Uani 0.47(2) 1 d G U P A 2
H21B H 0.350216 0.082160 0.525703 0.072 Uiso 0.47(2) 1 calc R U P A 2
C22B C 0.3623(3) 0.1981(5) 0.5413(6) 0.055(2) Uani 0.47(2) 1 d G U P A 2
H22B H 0.317505 0.209172 0.542618 0.066 Uiso 0.47(2) 1 calc R U P A 2
N1 N 0.38549(16) 0.62096(19) 0.50767(19) 0.0554(7) Uani 1 1 d . . . B 2
C31 C 0.3674(2) 0.6714(3) 0.5409(3) 0.0656(10) Uani 1 1 d . U . B 2
C32 C 0.3437(4) 0.7362(3) 0.5849(4) 0.1065(19) Uani 1 1 d . U . B 2
H32A H 0.306256 0.719622 0.609125 0.160 Uiso 1 1 calc R U . B 2
H32B H 0.329364 0.777685 0.544094 0.160 Uiso 1 1 calc R U . B 2
H32C H 0.379515 0.754453 0.630543 0.160 Uiso 1 1 calc R U . B 2
B1 B 0.1924(4) 0.5901(6) 0.5630(5) 0.117(3) Uani 1 1 d . . . C 2
F1 F 0.2179(5) 0.6037(5) 0.4830(5) 0.246(4) Uani 1 1 d . . . C 2
F2 F 0.2410(4) 0.5503(4) 0.5933(5) 0.173(3) Uani 0.75 1 d . . P C 2
F3 F 0.1377(3) 0.5667(3) 0.5141(6) 0.210(3) Uani 1 1 d . . . C 2
F4 F 0.1838(3) 0.6600(2) 0.5903(3) 0.1430(17) Uani 1 1 d . . . C 2
F5 F 0.1714(10) 0.5346(8) 0.6258(10) 0.113(5) Uani 0.25 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.104(3) . ?
Au1 P1 2.2940(8) 5_666 ?
Au1 Cu1 2.5895(4) . ?
Au1 Cu1 2.9955(4) 5_666 ?
Cu1 N1 1.888(3) . ?
Cu1 C1 2.010(3) . ?
Cu1 Fe1 2.5820(6) . ?
Fe1 C3 2.041(4) . ?
Fe1 C7 2.043(3) . ?
Fe1 C6 2.048(3) . ?
Fe1 C4 2.048(4) . ?
Fe1 C8 2.051(4) . ?
Fe1 C2 2.057(3) . ?
Fe1 C9 2.065(4) . ?
Fe1 C10 2.071(4) . ?
Fe1 C5 2.073(3) . ?
Fe1 C1 2.119(3) . ?
P1 C17B 1.688(6) . ?
P1 C6 1.792(3) . ?
P1 C11 1.814(3) . ?
P1 C17A 1.901(7) . ?
C1 C2 1.444(4) . ?
C1 C5 1.447(4) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.403(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.407(5) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.431(5) . ?
C6 C10 1.437(5) . ?
C7 C8 1.431(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.394(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.414(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C16 1.373(6) . ?
C11 C12 1.400(5) . ?
C12 C13 1.391(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.362(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9400 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9400 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9400 . ?
C22A H22A 0.9400 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9400 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9400 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9400 . ?
C22B H22B 0.9400 . ?
N1 C31 1.123(5) . ?
C31 C32 1.458(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
B1 F2 1.222(8) . ?
B1 F3 1.287(9) . ?
B1 F4 1.309(8) . ?
B1 F1 1.491(12) . ?
B1 F5 1.513(18) . ?
F2 F5 1.638(19) . ?

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 174.62(8) . 5_666 ?
C1 Au1 Cu1 49.40(8) . . ?
P1 Au1 Cu1 135.21(2) 5_666 . ?
C1 Au1 Cu1 92.98(8) . 5_666 ?
P1 Au1 Cu1 90.35(2) 5_666 5_666 ?
Cu1 Au1 Cu1 85.707(13) . 5_666 ?
N1 Cu1 C1 158.40(13) . . ?
N1 Cu1 Fe1 138.04(10) . . ?
C1 Cu1 Fe1 53.20(8) . . ?
N1 Cu1 Au1 113.40(10) . . ?
C1 Cu1 Au1 52.63(8) . . ?
Fe1 Cu1 Au1 105.711(17) . . ?
C1 Cu1 Au1 98.68(8) . 5_666 ?
Fe1 Cu1 Au1 92.657(17) . 5_666 ?
Au1 Cu1 Au1 94.296(13) . 5_666 ?
C3 Fe1 C7 100.94(17) . . ?
C3 Fe1 C6 124.77(16) . . ?
C7 Fe1 C6 40.95(14) . . ?
C3 Fe1 C4 40.14(17) . . ?
C7 Fe1 C4 118.44(16) . . ?
C6 Fe1 C4 158.07(15) . . ?
C3 Fe1 C8 111.22(18) . . ?
C7 Fe1 C8 40.93(16) . . ?
C6 Fe1 C8 68.58(15) . . ?
C4 Fe1 C8 100.03(16) . . ?
C3 Fe1 C2 40.25(14) . . ?
C7 Fe1 C2 117.13(16) . . ?
C6 Fe1 C2 111.59(14) . . ?
C4 Fe1 C2 67.60(15) . . ?
C8 Fe1 C2 147.66(17) . . ?
C3 Fe1 C9 146.43(17) . . ?
C7 Fe1 C9 67.67(18) . . ?
C6 Fe1 C9 67.88(15) . . ?
C4 Fe1 C9 115.84(17) . . ?
C8 Fe1 C9 39.59(18) . . ?
C2 Fe1 C9 172.62(16) . . ?
C3 Fe1 C10 165.55(16) . . ?
C7 Fe1 C10 68.42(16) . . ?
C6 Fe1 C10 40.84(14) . . ?
C4 Fe1 C10 153.38(17) . . ?
C8 Fe1 C10 67.66(17) . . ?
C2 Fe1 C10 134.89(14) . . ?
C9 Fe1 C10 40.00(16) . . ?
C3 Fe1 C5 67.21(15) . . ?
C7 Fe1 C5 156.86(14) . . ?
C6 Fe1 C5 161.71(14) . . ?
C4 Fe1 C5 39.93(14) . . ?
C8 Fe1 C5 122.76(15) . . ?
C2 Fe1 C5 67.41(13) . . ?
C9 Fe1 C5 110.61(15) . . ?
C10 Fe1 C5 126.20(14) . . ?
C3 Fe1 C1 67.92(13) . . ?
C7 Fe1 C1 155.33(15) . . ?
C6 Fe1 C1 126.77(12) . . ?
C4 Fe1 C1 67.93(13) . . ?
C8 Fe1 C1 162.93(14) . . ?
C2 Fe1 C1 40.43(12) . . ?
C9 Fe1 C1 133.53(15) . . ?
C10 Fe1 C1 117.65(13) . . ?
C5 Fe1 C1 40.38(11) . . ?
C3 Fe1 Cu1 116.21(11) . . ?
C7 Fe1 Cu1 130.27(11) . . ?
C6 Fe1 Cu1 89.55(9) . . ?
C4 Fe1 Cu1 111.25(11) . . ?
C8 Fe1 Cu1 132.03(14) . . ?
C2 Fe1 Cu1 79.57(9) . . ?
C9 Fe1 Cu1 93.05(13) . . ?
C10 Fe1 Cu1 68.22(10) . . ?
C5 Fe1 Cu1 72.22(9) . . ?
C1 Fe1 Cu1 49.44(8) . . ?
C17B P1 C6 106.4(3) . . ?
C17B P1 C11 99.2(3) . . ?
C6 P1 C11 106.93(16) . . ?
C6 P1 C17A 104.5(2) . . ?
C11 P1 C17A 107.1(3) . . ?
C6 P1 Au1 112.45(11) . 5_666 ?
C11 P1 Au1 112.50(11) . 5_666 ?
C17A P1 Au1 112.9(2) . 5_666 ?
C2 C1 C5 104.8(3) . . ?
C2 C1 Cu1 119.4(2) . . ?
C5 C1 Cu1 105.5(2) . . ?
C2 C1 Au1 122.6(2) . . ?
C5 C1 Au1 123.4(2) . . ?
Cu1 C1 Au1 77.97(10) . . ?
C2 C1 Fe1 67.47(17) . . ?
C5 C1 Fe1 68.11(16) . . ?
Cu1 C1 Fe1 77.36(10) . . ?
Au1 C1 Fe1 154.94(15) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 Fe1 69.3(2) . . ?
C1 C2 Fe1 72.10(17) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 124.7 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 70.2(2) . . ?
C2 C3 Fe1 70.5(2) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.2 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 69.7(2) . . ?
C5 C4 Fe1 71.00(19) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.0 . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 Fe1 69.1(2) . . ?
C1 C5 Fe1 71.51(16) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 107.5(3) . . ?
C7 C6 P1 128.6(3) . . ?
C10 C6 P1 123.8(3) . . ?
C7 C6 Fe1 69.34(19) . . ?
C10 C6 Fe1 70.45(19) . . ?
P1 C6 Fe1 122.90(17) . . ?
C6 C7 C8 107.6(4) . . ?
C6 C7 Fe1 69.71(19) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 Fe1 70.7(2) . . ?
C7 C8 Fe1 69.2(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 109.6(4) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 70.2(2) . . ?
C8 C9 H9 125.2 . . ?
C10 C9 H9 125.2 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 Fe1 69.8(2) . . ?
C6 C10 Fe1 68.7(2) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.7 . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 P1 122.1(3) . . ?
C12 C11 P1 117.9(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A P1 122.2(4) . . ?
C22A C17A P1 117.7(4) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B P1 117.4(4) . . ?
C22B C17B P1 122.6(4) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C31 N1 Cu1 177.7(3) . . ?
N1 C31 C32 179.3(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F2 B1 F3 126.3(9) . . ?
F2 B1 F4 123.1(8) . . ?
F3 B1 F4 109.3(6) . . ?
F2 B1 F1 91.4(7) . . ?
F3 B1 F1 87.2(7) . . ?
F4 B1 F1 103.5(9) . . ?
F2 B1 F5 72.7(9) . . ?
F3 B1 F5 82.3(11) . . ?
F4 B1 F5 106.9(8) . . ?
F1 B1 F5 149.6(9) . . ?
B1 F2 F5 61.9(8) . . ?
B1 F5 F2 45.4(6) . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.078



#===END
####################################################################### 
# 
# 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_js629
_database_code_depnum_ccdc_archive 'CCDC 2124925'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H102 Au4 Fe2 P4, 2(F6 Sb), 2(C6 H5 F)'
_chemical_formula_sum            'C92 H112 Au4 F14 Fe2 P4 Sb2'
_chemical_formula_weight         2750.76

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'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 '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                   15.3175(6)
_cell_length_b                   16.1547(6)
_cell_length_c                   37.8665(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.5330(10)
_cell_angle_gamma                90
_cell_volume                     9266.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.46

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.326
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            21734
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21734
_reflns_number_gt                20412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+56.0900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21734
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.37304(2) 0.81723(2) 0.70166(2) 0.01293(4) Uani 1 1 d . . . . .
Au2 Au 0.58099(2) 0.72799(2) 0.69853(2) 0.01222(4) Uani 1 1 d . . . . .
Au3 Au 0.28408(2) 0.82292(2) 0.63208(2) 0.01531(5) Uani 1 1 d . . . . .
Au4 Au 0.61493(2) 0.72706(2) 0.62867(2) 0.01561(5) Uani 1 1 d . . . . .
Fe1 Fe 0.34070(5) 0.64089(5) 0.71308(2) 0.01256(15) Uani 1 1 d . . . . .
Fe2 Fe 0.62675(5) 0.90068(5) 0.71367(2) 0.01248(15) Uani 1 1 d . . . . .
P1 P 0.55927(9) 0.62184(9) 0.73577(4) 0.0115(3) Uani 1 1 d . . . . .
P2 P 0.42740(9) 0.92038(9) 0.73977(4) 0.0128(3) Uani 1 1 d . . . . .
P3 P 0.22926(10) 0.91321(9) 0.58773(4) 0.0158(3) Uani 1 1 d . . . . .
P4 P 0.64158(10) 0.64043(9) 0.58361(4) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.3129(4) 0.7210(4) 0.66847(14) 0.0165(11) Uani 1 1 d . . . . .
C2 C 0.2335(4) 0.6831(4) 0.67848(15) 0.0183(12) Uani 1 1 d . . . . .
H2 H 0.185175 0.712381 0.685576 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2396(4) 0.5963(4) 0.67596(16) 0.0205(12) Uani 1 1 d . . . . .
H3 H 0.196123 0.557399 0.680498 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3234(4) 0.5772(4) 0.66534(15) 0.0191(12) Uani 1 1 d . . . . .
H4 H 0.345246 0.523276 0.661820 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3680(4) 0.6527(4) 0.66097(14) 0.0171(11) Uani 1 1 d . . . . .
H5 H 0.425060 0.657423 0.654180 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4529(3) 0.6190(3) 0.74962(14) 0.0113(10) Uani 1 1 d . . . . .
C7 C 0.4066(3) 0.6890(4) 0.76142(14) 0.0133(10) Uani 1 1 d . . . . .
H7 H 0.430292 0.742885 0.766089 0.016 Uiso 1 1 calc R U . . .
C8 C 0.3183(4) 0.6634(4) 0.76492(15) 0.0192(12) Uani 1 1 d . . . . .
H8 H 0.273077 0.697713 0.771555 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3111(4) 0.5778(4) 0.75667(15) 0.0174(12) Uani 1 1 d . . . . .
H9 H 0.260152 0.544510 0.757278 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3938(4) 0.5498(4) 0.74723(14) 0.0144(11) Uani 1 1 d . . . . .
H10 H 0.406979 0.494980 0.740574 0.017 Uiso 1 1 calc R U . . .
C11 C 0.6419(4) 0.6339(3) 0.77559(14) 0.0149(11) Uani 1 1 d . . . . .
C12 C 0.6222(4) 0.6370(4) 0.80972(15) 0.0204(12) Uani 1 1 d . . . . .
H12 H 0.563801 0.626055 0.814039 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6885(5) 0.6563(4) 0.83828(17) 0.0299(15) Uani 1 1 d . . . . .
H13 H 0.674570 0.659731 0.861867 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7727(5) 0.6702(4) 0.83216(18) 0.0298(15) Uani 1 1 d . . . . .
H14 H 0.817440 0.683118 0.851553 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7934(4) 0.6657(4) 0.79794(18) 0.0250(14) Uani 1 1 d . . . . .
H15 H 0.852559 0.674417 0.794003 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7287(4) 0.6486(4) 0.76939(17) 0.0203(12) Uani 1 1 d . . . . .
H16 H 0.742787 0.646857 0.745797 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5690(4) 0.5178(3) 0.71934(14) 0.0141(11) Uani 1 1 d . . . . .
C18 C 0.5643(4) 0.5051(4) 0.68264(15) 0.0186(12) Uani 1 1 d . . . . .
H18 H 0.562361 0.551295 0.667015 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5623(5) 0.4256(4) 0.66886(18) 0.0271(14) Uani 1 1 d . . . . .
H19 H 0.556872 0.417196 0.643799 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5683(4) 0.3586(4) 0.69176(17) 0.0246(13) Uani 1 1 d . . . . .
H20 H 0.567426 0.304019 0.682329 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5755(4) 0.3702(4) 0.72859(17) 0.0214(13) Uani 1 1 d . . . . .
H21 H 0.580007 0.323737 0.744150 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5762(4) 0.4501(3) 0.74250(15) 0.0159(11) Uani 1 1 d . . . . .
H22 H 0.581582 0.458388 0.767560 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6167(4) 0.8268(4) 0.66652(13) 0.0165(11) Uani 1 1 d . . . . .
C32 C 0.7040(4) 0.8618(4) 0.67669(15) 0.0153(11) Uani 1 1 d . . . . .
H32 H 0.756911 0.830778 0.682572 0.018 Uiso 1 1 calc R U . . .
C33 C 0.6983(4) 0.9489(4) 0.67650(16) 0.0187(12) Uani 1 1 d . . . . .
H33 H 0.746339 0.986421 0.681443 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6071(4) 0.9706(4) 0.66752(14) 0.0178(12) Uani 1 1 d . . . . .
H34 H 0.583876 1.025206 0.665673 0.021 Uiso 1 1 calc R U . . .
C35 C 0.5577(4) 0.8968(3) 0.66190(14) 0.0162(11) Uani 1 1 d . . . . .
H35 H 0.495309 0.893755 0.655999 0.019 Uiso 1 1 calc R U . . .
C36 C 0.5456(4) 0.9195(3) 0.75160(14) 0.0140(11) Uani 1 1 d . . . . .
C37 C 0.5979(4) 0.8476(3) 0.76110(14) 0.0149(11) Uani 1 1 d . . . . .
H37 H 0.575803 0.793553 0.764266 0.018 Uiso 1 1 calc R U . . .
C38 C 0.6882(4) 0.8699(4) 0.76502(15) 0.0175(12) Uani 1 1 d . . . . .
H38 H 0.737068 0.833796 0.771061 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6925(4) 0.9563(4) 0.75829(16) 0.0211(13) Uani 1 1 d . . . . .
H39 H 0.745066 0.987899 0.759006 0.025 Uiso 1 1 calc R U . . .
C40 C 0.6056(4) 0.9874(4) 0.75036(14) 0.0154(11) Uani 1 1 d . . . . .
H40 H 0.589640 1.043336 0.745124 0.018 Uiso 1 1 calc R U . . .
C41 C 0.3822(4) 0.9090(3) 0.78126(15) 0.0156(11) Uani 1 1 d . . . . .
C42 C 0.2931(4) 0.8878(4) 0.77961(17) 0.0235(13) Uani 1 1 d . . . . .
H42 H 0.257097 0.883175 0.757016 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2569(5) 0.8737(4) 0.81018(19) 0.0278(15) Uani 1 1 d . . . . .
H43 H 0.196257 0.859627 0.808615 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3090(5) 0.8800(4) 0.84325(19) 0.0325(16) Uani 1 1 d . . . . .
H44 H 0.283856 0.869835 0.864326 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3975(5) 0.9010(4) 0.84582(17) 0.0293(15) Uani 1 1 d . . . . .
H45 H 0.433121 0.905431 0.868521 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4334(4) 0.9156(4) 0.81487(15) 0.0202(12) Uani 1 1 d . . . . .
H46 H 0.493919 0.930349 0.816562 0.024 Uiso 1 1 calc R U . . .
C47 C 0.4078(3) 1.0257(3) 0.72473(15) 0.0136(11) Uani 1 1 d . . . . .
C48 C 0.4222(4) 1.0925(4) 0.74836(16) 0.0190(12) Uani 1 1 d . . . . .
H48 H 0.433818 1.083040 0.773379 0.023 Uiso 1 1 calc R U . . .
C49 C 0.4193(4) 1.1724(4) 0.73517(17) 0.0222(13) Uani 1 1 d . . . . .
H49 H 0.429365 1.217736 0.751220 0.027 Uiso 1 1 calc R U . . .
C50 C 0.4019(4) 1.1869(4) 0.69865(18) 0.0251(13) Uani 1 1 d . . . . .
H50 H 0.401325 1.242014 0.689826 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3853(4) 1.1214(4) 0.67512(16) 0.0225(13) Uani 1 1 d . . . . .
H51 H 0.372144 1.131589 0.650186 0.027 Uiso 1 1 calc R U . . .
C52 C 0.3879(4) 1.0401(4) 0.68800(16) 0.0190(12) Uani 1 1 d . . . . .
H52 H 0.376121 0.994945 0.671906 0.023 Uiso 1 1 calc R U . . .
C61 C 0.3124(4) 0.9443(4) 0.56013(15) 0.0179(12) Uani 1 1 d . . . . .
H61 H 0.284076 0.983180 0.541285 0.022 Uiso 1 1 calc R U . . .
C62 C 0.3480(4) 0.8694(4) 0.54159(16) 0.0220(13) Uani 1 1 d . . . . .
H62A H 0.371376 0.827898 0.559799 0.026 Uiso 1 1 calc R U . . .
H62B H 0.299077 0.843420 0.525320 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4211(4) 0.8947(4) 0.52028(17) 0.0267(14) Uani 1 1 d . . . . .
H63A H 0.444171 0.844874 0.509558 0.032 Uiso 1 1 calc R U . . .
H63B H 0.396507 0.932279 0.500652 0.032 Uiso 1 1 calc R U . . .
C64 C 0.4964(4) 0.9382(4) 0.54423(19) 0.0287(15) Uani 1 1 d . . . . .
H64A H 0.523692 0.899460 0.562941 0.034 Uiso 1 1 calc R U . . .
H64B H 0.542235 0.955237 0.529828 0.034 Uiso 1 1 calc R U . . .
C65 C 0.4619(4) 1.0136(5) 0.56154(19) 0.0305(15) Uani 1 1 d . . . . .
H65A H 0.438984 1.054172 0.542846 0.037 Uiso 1 1 calc R U . . .
H65B H 0.510868 1.040091 0.577604 0.037 Uiso 1 1 calc R U . . .
C66 C 0.3879(4) 0.9900(4) 0.58306(16) 0.0231(13) Uani 1 1 d . . . . .
H66A H 0.412624 0.954317 0.603364 0.028 Uiso 1 1 calc R U . . .
H66B H 0.364625 1.040812 0.592917 0.028 Uiso 1 1 calc R U . . .
C67 C 0.1944(4) 1.0086(4) 0.60815(15) 0.0193(12) Uani 1 1 d . . . . .
H67 H 0.248580 1.030817 0.623156 0.023 Uiso 1 1 calc R U . . .
C68 C 0.1595(5) 1.0785(4) 0.58312(17) 0.0288(15) Uani 1 1 d . . . . .
H68A H 0.104282 1.060434 0.568158 0.035 Uiso 1 1 calc R U . . .
H68B H 0.203225 1.091181 0.567065 0.035 Uiso 1 1 calc R U . . .
C69 C 0.1416(6) 1.1564(4) 0.6036(2) 0.0358(17) Uani 1 1 d . . . . .
H69A H 0.116012 1.199459 0.586484 0.043 Uiso 1 1 calc R U . . .
H69B H 0.197905 1.177929 0.616527 0.043 Uiso 1 1 calc R U . . .
C70 C 0.0779(5) 1.1392(5) 0.6303(2) 0.0352(16) Uani 1 1 d . . . . .
H70A H 0.018983 1.125169 0.617153 0.042 Uiso 1 1 calc R U . . .
H70B H 0.071873 1.189524 0.644612 0.042 Uiso 1 1 calc R U . . .
C71 C 0.1117(5) 1.0675(5) 0.65513(19) 0.0369(18) Uani 1 1 d . . . . .
H71A H 0.167102 1.084308 0.670293 0.044 Uiso 1 1 calc R U . . .
H71B H 0.067560 1.054861 0.671009 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1286(5) 0.9899(5) 0.63423(18) 0.0326(16) Uani 1 1 d . . . . .
H72A H 0.072234 0.969923 0.620700 0.039 Uiso 1 1 calc R U . . .
H72B H 0.152668 0.945745 0.651027 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1325(4) 0.8699(4) 0.55908(15) 0.0203(12) Uani 1 1 d . . . . .
H73 H 0.080638 0.880223 0.571716 0.024 Uiso 1 1 calc R U . . .
C74 C 0.1108(4) 0.9112(4) 0.52224(16) 0.0246(14) Uani 1 1 d . . . . .
H74A H 0.105177 0.971727 0.525212 0.029 Uiso 1 1 calc R U . . .
H74B H 0.159289 0.900876 0.508196 0.029 Uiso 1 1 calc R U . . .
C75 C 0.0242(4) 0.8764(5) 0.50221(18) 0.0304(15) Uani 1 1 d . . . . .
H75A H -0.024764 0.889354 0.515667 0.037 Uiso 1 1 calc R U . . .
H75B H 0.011193 0.902926 0.478452 0.037 Uiso 1 1 calc R U . . .
C76 C 0.0303(5) 0.7835(5) 0.49765(18) 0.0317(16) Uani 1 1 d . . . . .
H76A H 0.076297 0.770774 0.482638 0.038 Uiso 1 1 calc R U . . .
H76B H -0.026745 0.762226 0.485298 0.038 Uiso 1 1 calc R U . . .
C77 C 0.0530(5) 0.7408(5) 0.53369(18) 0.0340(17) Uani 1 1 d . . . . .
H77A H 0.059867 0.680643 0.529937 0.041 Uiso 1 1 calc R U . . .
H77B H 0.003902 0.748681 0.547685 0.041 Uiso 1 1 calc R U . . .
C78 C 0.1388(4) 0.7756(4) 0.55485(17) 0.0252(14) Uani 1 1 d . . . . .
H78A H 0.149627 0.749342 0.578726 0.030 Uiso 1 1 calc R U . . .
H78B H 0.189089 0.762094 0.542206 0.030 Uiso 1 1 calc R U . . .
C81 C 0.6919(4) 0.5447(4) 0.60375(15) 0.0202(12) Uani 1 1 d . . . . .
H81 H 0.646862 0.519307 0.617011 0.024 Uiso 1 1 calc R U . . .
C82 C 0.7721(5) 0.5642(4) 0.63195(17) 0.0311(15) Uani 1 1 d . . . . .
H82A H 0.819266 0.589544 0.620282 0.037 Uiso 1 1 calc R U . . .
H82B H 0.754919 0.604445 0.649430 0.037 Uiso 1 1 calc R U . . .
C83 C 0.8067(5) 0.4847(5) 0.65137(19) 0.0363(17) Uani 1 1 d . . . . .
H83A H 0.860002 0.497979 0.668598 0.044 Uiso 1 1 calc R U . . .
H83B H 0.761333 0.463012 0.665031 0.044 Uiso 1 1 calc R U . . .
C84 C 0.8294(5) 0.4183(5) 0.6259(2) 0.0386(18) Uani 1 1 d . . . . .
H84A H 0.848592 0.367451 0.639388 0.046 Uiso 1 1 calc R U . . .
H84B H 0.878834 0.437557 0.613788 0.046 Uiso 1 1 calc R U . . .
C85 C 0.7496(5) 0.3992(4) 0.5981(2) 0.0393(18) Uani 1 1 d . . . . .
H85A H 0.702202 0.375195 0.610023 0.047 Uiso 1 1 calc R U . . .
H85B H 0.766097 0.357805 0.580970 0.047 Uiso 1 1 calc R U . . .
C86 C 0.7151(5) 0.4778(4) 0.57773(18) 0.0277(14) Uani 1 1 d . . . . .
H86A H 0.661979 0.464091 0.560484 0.033 Uiso 1 1 calc R U . . .
H86B H 0.760724 0.499299 0.564139 0.033 Uiso 1 1 calc R U . . .
C87 C 0.7206(4) 0.6895(4) 0.55774(14) 0.0180(12) Uani 1 1 d . . . . .
H87 H 0.780386 0.679932 0.571760 0.022 Uiso 1 1 calc R U . . .
C88 C 0.7240(4) 0.6524(4) 0.52052(15) 0.0224(13) Uani 1 1 d . . . . .
H88A H 0.735861 0.592199 0.522756 0.027 Uiso 1 1 calc R U . . .
H88B H 0.666138 0.660064 0.505320 0.027 Uiso 1 1 calc R U . . .
C89 C 0.7965(5) 0.6943(4) 0.50292(17) 0.0296(15) Uani 1 1 d . . . . .
H89A H 0.854877 0.682645 0.517085 0.035 Uiso 1 1 calc R U . . .
H89B H 0.796280 0.671375 0.478662 0.035 Uiso 1 1 calc R U . . .
C90 C 0.7819(5) 0.7880(5) 0.50046(17) 0.0306(16) Uani 1 1 d . . . . .
H90A H 0.830384 0.813869 0.489725 0.037 Uiso 1 1 calc R U . . .
H90B H 0.725793 0.799653 0.484663 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7788(5) 0.8258(5) 0.53694(18) 0.0312(15) Uani 1 1 d . . . . .
H91A H 0.765691 0.885668 0.534218 0.037 Uiso 1 1 calc R U . . .
H91B H 0.837167 0.819668 0.551882 0.037 Uiso 1 1 calc R U . . .
C92 C 0.7086(5) 0.7844(4) 0.55556(17) 0.0278(14) Uani 1 1 d . . . . .
H92A H 0.649423 0.797313 0.542355 0.033 Uiso 1 1 calc R U . . .
H92B H 0.711723 0.807124 0.579989 0.033 Uiso 1 1 calc R U . . .
C93 C 0.5431(4) 0.6083(4) 0.55299(15) 0.0195(12) Uani 1 1 d . . . . .
H93 H 0.562070 0.570244 0.534714 0.023 Uiso 1 1 calc R U . . .
C94 C 0.4959(4) 0.6826(4) 0.53364(16) 0.0219(12) Uani 1 1 d . . . . .
H94A H 0.536460 0.710892 0.519479 0.026 Uiso 1 1 calc R U . . .
H94B H 0.479792 0.722444 0.551452 0.026 Uiso 1 1 calc R U . . .
C95 C 0.4116(4) 0.6554(5) 0.50858(19) 0.0311(16) Uani 1 1 d . . . . .
H95A H 0.381433 0.704913 0.497184 0.037 Uiso 1 1 calc R U . . .
H95B H 0.428336 0.619547 0.489467 0.037 Uiso 1 1 calc R U . . .
C96 C 0.3486(4) 0.6086(5) 0.5290(2) 0.0366(18) Uani 1 1 d . . . . .
H96A H 0.327192 0.645959 0.546551 0.044 Uiso 1 1 calc R U . . .
H96B H 0.296938 0.589313 0.512137 0.044 Uiso 1 1 calc R U . . .
C97 C 0.3954(5) 0.5347(4) 0.5482(2) 0.0339(16) Uani 1 1 d . . . . .
H97A H 0.411842 0.495056 0.530357 0.041 Uiso 1 1 calc R U . . .
H97B H 0.354612 0.506199 0.562157 0.041 Uiso 1 1 calc R U . . .
C98 C 0.4791(4) 0.5611(4) 0.57347(17) 0.0263(14) Uani 1 1 d . . . . .
H98A H 0.462361 0.596841 0.592593 0.032 Uiso 1 1 calc R U . . .
H98B H 0.508985 0.511340 0.584805 0.032 Uiso 1 1 calc R U . . .
Sb1 Sb -0.03553(3) 0.77967(3) 0.66171(2) 0.02603(9) Uani 1 1 d . . . . .
F1 F 0.0315(4) 0.8012(4) 0.62575(14) 0.0724(18) Uani 1 1 d . . . . .
F2 F 0.0033(3) 0.6697(3) 0.66366(14) 0.0535(13) Uani 1 1 d . . . . .
F3 F 0.0608(3) 0.8079(3) 0.69628(12) 0.0470(12) Uani 1 1 d . . . . .
F4 F -0.0727(3) 0.8895(3) 0.66194(15) 0.0581(14) Uani 1 1 d . . . . .
F5 F -0.1321(4) 0.7531(4) 0.62774(13) 0.0716(18) Uani 1 1 d . . . . .
F6 F -0.1021(3) 0.7550(3) 0.69804(12) 0.0470(12) Uani 1 1 d . . . . .
Sb2 Sb 0.43666(3) 0.27148(3) 0.58828(2) 0.02791(10) Uani 1 1 d . . . . .
F7 F 0.4050(3) 0.3160(3) 0.63043(11) 0.0409(10) Uani 1 1 d . . . . .
F8 F 0.3505(3) 0.1891(3) 0.58863(11) 0.0382(10) Uani 1 1 d . . . . .
F9 F 0.3531(4) 0.3405(3) 0.56202(12) 0.0542(14) Uani 1 1 d . . . . .
F10 F 0.5233(3) 0.3534(3) 0.58784(11) 0.0466(12) Uani 1 1 d . . . . .
F11 F 0.5192(3) 0.2033(3) 0.61608(13) 0.0488(12) Uani 1 1 d . . . . .
F12 F 0.4665(4) 0.2269(3) 0.54637(12) 0.0561(14) Uani 1 1 d . . . . .
F1S F 0.7598(4) 1.2076(4) 0.54467(15) 0.0710(17) Uani 1 1 d . . . . .
C1S C 0.7675(6) 1.1366(5) 0.5630(2) 0.0428(19) Uani 1 1 d . . . . .
C2S C 0.6933(5) 1.1011(6) 0.5733(2) 0.044(2) Uani 1 1 d . . . . .
H2S H 0.637341 1.127627 0.569196 0.052 Uiso 1 1 calc R U . . .
C3S C 0.7048(5) 1.0241(5) 0.59003(17) 0.0329(17) Uani 1 1 d . . . . .
H3S H 0.654796 0.995378 0.595961 0.040 Uiso 1 1 calc R U . . .
C4S C 0.7872(6) 0.9888(5) 0.5981(2) 0.0417(19) Uani 1 1 d . . . . .
H4S H 0.793658 0.939146 0.611685 0.050 Uiso 1 1 calc R U . . .
C5S C 0.8612(7) 1.0242(6) 0.5869(2) 0.056(2) Uani 1 1 d . . . . .
H5S H 0.916993 0.997378 0.590499 0.067 Uiso 1 1 calc R U . . .
C6S C 0.8495(6) 1.1011(6) 0.5700(2) 0.046(2) Uani 1 1 d . . . . .
H6S H 0.898992 1.129106 0.563250 0.056 Uiso 1 1 calc R U . . .
F2S F -0.0908(4) 0.4770(5) 0.54130(16) 0.087(2) Uani 1 1 d . . . . .
C7S C -0.0079(5) 0.4994(6) 0.5558(2) 0.047(2) Uani 1 1 d . . . . .
C8S C 0.0014(6) 0.5582(6) 0.5817(2) 0.045(2) Uani 1 1 d . . . . .
H8S H -0.048626 0.582849 0.589551 0.054 Uiso 1 1 calc R U . . .
C9S C 0.0862(6) 0.5810(5) 0.5961(2) 0.0386(18) Uani 1 1 d . . . . .
H9S H 0.094680 0.621816 0.614347 0.046 Uiso 1 1 calc R U . . .
C10S C 0.1588(5) 0.5453(5) 0.58447(19) 0.0343(16) Uani 1 1 d . . . . .
H10S H 0.216688 0.562664 0.594113 0.041 Uiso 1 1 calc R U . . .
C11S C 0.1467(5) 0.4843(6) 0.5587(2) 0.049(2) Uani 1 1 d . . . . .
H11S H 0.196295 0.458243 0.551147 0.059 Uiso 1 1 calc R U . . .
C12S C 0.0617(6) 0.4608(7) 0.5439(2) 0.057(3) Uani 1 1 d . . . . .
H12S H 0.052316 0.419179 0.526052 0.068 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 2.122(5) . ?
Au1 P2 2.2795(14) . ?
Au1 Au3 2.7825(3) . ?
Au1 Fe1 2.9344(8) . ?
Au2 C31 2.124(6) . ?
Au2 P1 2.2756(14) . ?
Au2 Au4 2.7707(3) . ?
Au2 Fe2 2.9127(8) . ?
Au3 C1 2.151(5) . ?
Au3 P3 2.2880(14) . ?
Au4 C31 2.154(6) . ?
Au4 P4 2.2896(14) . ?
Fe1 C10 2.047(5) . ?
Fe1 C9 2.048(6) . ?
Fe1 C2 2.059(5) . ?
Fe1 C3 2.060(6) . ?
Fe1 C4 2.063(6) . ?
Fe1 C6 2.071(5) . ?
Fe1 C8 2.074(6) . ?
Fe1 C5 2.086(6) . ?
Fe1 C7 2.103(5) . ?
Fe1 C1 2.120(5) . ?
Fe2 C40 2.032(6) . ?
Fe2 C39 2.043(6) . ?
Fe2 C36 2.056(5) . ?
Fe2 C33 2.061(6) . ?
Fe2 C32 2.061(5) . ?
Fe2 C34 2.065(5) . ?
Fe2 C35 2.086(5) . ?
Fe2 C38 2.091(6) . ?
Fe2 C37 2.096(5) . ?
Fe2 C31 2.134(5) . ?
P1 C6 1.785(5) . ?
P1 C17 1.807(6) . ?
P1 C11 1.830(6) . ?
P2 C36 1.800(6) . ?
P2 C47 1.805(6) . ?
P2 C41 1.818(6) . ?
P3 C61 1.834(6) . ?
P3 C67 1.838(6) . ?
P3 C73 1.841(6) . ?
P4 C93 1.836(6) . ?
P4 C81 1.842(6) . ?
P4 C87 1.845(6) . ?
C1 C5 1.443(8) . ?
C1 C2 1.462(8) . ?
C2 C3 1.409(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.433(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.433(8) . ?
C6 C7 1.440(7) . ?
C7 C8 1.438(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.440(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.371(8) . ?
C11 C16 1.404(8) . ?
C12 C13 1.404(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.396(8) . ?
C17 C22 1.396(8) . ?
C18 C19 1.385(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C35 1.442(8) . ?
C31 C32 1.451(8) . ?
C32 C33 1.410(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.432(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.411(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.426(8) . ?
C36 C40 1.436(8) . ?
C37 C38 1.416(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.422(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.412(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.396(8) . ?
C41 C42 1.399(8) . ?
C42 C43 1.375(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.398(8) . ?
C47 C48 1.398(8) . ?
C48 C49 1.382(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C66 1.529(8) . ?
C61 C62 1.539(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.530(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.528(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.516(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.538(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(8) . ?
C67 C72 1.543(9) . ?
C67 H67 1.0000 . ?
C68 C69 1.525(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.529(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.534(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.524(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.537(9) . ?
C73 C74 1.537(8) . ?
C73 H73 1.0000 . ?
C74 C75 1.533(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.514(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.523(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.540(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C81 C82 1.536(9) . ?
C81 C86 1.540(9) . ?
C81 H81 1.0000 . ?
C82 C83 1.535(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.518(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.522(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.537(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.540(8) . ?
C87 C92 1.545(9) . ?
C87 H87 1.0000 . ?
C88 C89 1.536(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.530(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.518(9) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.525(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.531(8) . ?
C93 C98 1.540(9) . ?
C93 H93 1.0000 . ?
C94 C95 1.548(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.524(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.522(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.542(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
Sb1 F1 1.856(5) . ?
Sb1 F5 1.860(5) . ?
Sb1 F4 1.863(5) . ?
Sb1 F2 1.872(5) . ?
Sb1 F6 1.873(4) . ?
Sb1 F3 1.878(4) . ?
Sb2 F12 1.860(4) . ?
Sb2 F9 1.869(5) . ?
Sb2 F8 1.876(4) . ?
Sb2 F10 1.876(4) . ?
Sb2 F11 1.877(4) . ?
Sb2 F7 1.879(4) . ?
F1S C1S 1.337(10) . ?
C1S C6S 1.370(12) . ?
C1S C2S 1.381(11) . ?
C2S C3S 1.396(11) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.377(11) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.392(13) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.396(13) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
F2S C7S 1.356(9) . ?
C7S C8S 1.356(12) . ?
C7S C12S 1.367(12) . ?
C8S C9S 1.383(12) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.382(11) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.379(11) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.391(12) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 P2 175.14(17) . . ?
C1 Au1 Au3 49.82(14) . . ?
P2 Au1 Au3 131.06(4) . . ?
C1 Au1 Fe1 46.21(14) . . ?
P2 Au1 Fe1 132.08(4) . . ?
Au3 Au1 Fe1 95.854(17) . . ?
C31 Au2 P1 173.42(16) . . ?
C31 Au2 Au4 50.10(15) . . ?
P1 Au2 Au4 130.77(4) . . ?
C31 Au2 Fe2 46.99(15) . . ?
P1 Au2 Fe2 130.75(4) . . ?
Au4 Au2 Fe2 96.854(17) . . ?
C1 Au3 P3 167.59(15) . . ?
C1 Au3 Au1 48.91(14) . . ?
P3 Au3 Au1 142.28(4) . . ?
C31 Au4 P4 165.25(16) . . ?
C31 Au4 Au2 49.16(15) . . ?
P4 Au4 Au2 142.57(4) . . ?
C10 Fe1 C9 41.2(2) . . ?
C10 Fe1 C2 147.7(2) . . ?
C9 Fe1 C2 115.2(2) . . ?
C10 Fe1 C3 111.6(2) . . ?
C9 Fe1 C3 98.1(2) . . ?
C2 Fe1 C3 40.0(2) . . ?
C10 Fe1 C4 100.5(2) . . ?
C9 Fe1 C4 116.3(2) . . ?
C2 Fe1 C4 67.7(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C10 Fe1 C6 40.7(2) . . ?
C9 Fe1 C6 68.8(2) . . ?
C2 Fe1 C6 170.5(2) . . ?
C3 Fe1 C6 149.5(2) . . ?
C4 Fe1 C6 119.1(2) . . ?
C10 Fe1 C8 68.6(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C2 Fe1 C8 108.4(2) . . ?
C3 Fe1 C8 119.6(2) . . ?
C4 Fe1 C8 154.0(2) . . ?
C6 Fe1 C8 68.6(2) . . ?
C10 Fe1 C5 123.1(2) . . ?
C9 Fe1 C5 155.2(2) . . ?
C2 Fe1 C5 67.7(2) . . ?
C3 Fe1 C5 67.8(2) . . ?
C4 Fe1 C5 40.0(2) . . ?
C6 Fe1 C5 112.6(2) . . ?
C8 Fe1 C5 164.5(2) . . ?
C10 Fe1 C7 67.8(2) . . ?
C9 Fe1 C7 67.5(2) . . ?
C2 Fe1 C7 131.7(2) . . ?
C3 Fe1 C7 159.7(2) . . ?
C4 Fe1 C7 158.4(2) . . ?
C6 Fe1 C7 40.4(2) . . ?
C8 Fe1 C7 40.3(2) . . ?
C5 Fe1 C7 130.7(2) . . ?
C10 Fe1 C1 163.0(2) . . ?
C9 Fe1 C1 154.7(2) . . ?
C2 Fe1 C1 40.9(2) . . ?
C3 Fe1 C1 68.2(2) . . ?
C4 Fe1 C1 67.8(2) . . ?
C6 Fe1 C1 133.2(2) . . ?
C8 Fe1 C1 127.2(2) . . ?
C5 Fe1 C1 40.1(2) . . ?
C7 Fe1 C1 118.8(2) . . ?
C10 Fe1 Au1 137.00(16) . . ?
C9 Fe1 Au1 131.66(17) . . ?
C2 Fe1 Au1 73.81(17) . . ?
C3 Fe1 Au1 111.42(17) . . ?
C4 Fe1 Au1 110.95(17) . . ?
C6 Fe1 Au1 97.05(15) . . ?
C8 Fe1 Au1 91.39(17) . . ?
C5 Fe1 Au1 73.15(16) . . ?
C7 Fe1 Au1 72.54(15) . . ?
C1 Fe1 Au1 46.25(15) . . ?
C40 Fe2 C39 40.6(2) . . ?
C40 Fe2 C36 41.1(2) . . ?
C39 Fe2 C36 68.4(2) . . ?
C40 Fe2 C33 111.2(2) . . ?
C39 Fe2 C33 98.7(2) . . ?
C36 Fe2 C33 149.2(2) . . ?
C40 Fe2 C32 147.2(2) . . ?
C39 Fe2 C32 115.7(2) . . ?
C36 Fe2 C32 170.7(2) . . ?
C33 Fe2 C32 40.0(2) . . ?
C40 Fe2 C34 100.6(2) . . ?
C39 Fe2 C34 116.8(2) . . ?
C36 Fe2 C34 118.9(2) . . ?
C33 Fe2 C34 40.6(2) . . ?
C32 Fe2 C34 67.6(2) . . ?
C40 Fe2 C35 123.6(2) . . ?
C39 Fe2 C35 155.5(2) . . ?
C36 Fe2 C35 112.7(2) . . ?
C33 Fe2 C35 67.4(2) . . ?
C32 Fe2 C35 67.3(2) . . ?
C34 Fe2 C35 39.7(2) . . ?
C40 Fe2 C38 67.9(2) . . ?
C39 Fe2 C38 40.2(2) . . ?
C36 Fe2 C38 67.7(2) . . ?
C33 Fe2 C38 120.9(2) . . ?
C32 Fe2 C38 109.5(2) . . ?
C34 Fe2 C38 155.0(2) . . ?
C35 Fe2 C38 164.3(2) . . ?
C40 Fe2 C37 67.7(2) . . ?
C39 Fe2 C37 67.2(2) . . ?
C36 Fe2 C37 40.2(2) . . ?
C33 Fe2 C37 160.2(2) . . ?
C32 Fe2 C37 132.3(2) . . ?
C34 Fe2 C37 157.9(2) . . ?
C35 Fe2 C37 130.6(2) . . ?
C38 Fe2 C37 39.5(2) . . ?
C40 Fe2 C31 163.4(2) . . ?
C39 Fe2 C31 154.6(2) . . ?
C36 Fe2 C31 133.7(2) . . ?
C33 Fe2 C31 67.7(2) . . ?
C32 Fe2 C31 40.4(2) . . ?
C34 Fe2 C31 67.3(2) . . ?
C35 Fe2 C31 40.0(2) . . ?
C38 Fe2 C31 127.7(2) . . ?
C37 Fe2 C31 119.3(2) . . ?
C40 Fe2 Au2 137.44(16) . . ?
C39 Fe2 Au2 131.23(18) . . ?
C36 Fe2 Au2 97.25(16) . . ?
C33 Fe2 Au2 111.37(17) . . ?
C32 Fe2 Au2 73.73(16) . . ?
C34 Fe2 Au2 110.90(17) . . ?
C35 Fe2 Au2 73.30(16) . . ?
C38 Fe2 Au2 91.01(17) . . ?
C37 Fe2 Au2 72.63(15) . . ?
C31 Fe2 Au2 46.69(15) . . ?
C6 P1 C17 101.7(3) . . ?
C6 P1 C11 108.1(3) . . ?
C17 P1 C11 107.5(3) . . ?
C6 P1 Au2 115.16(18) . . ?
C17 P1 Au2 117.44(18) . . ?
C11 P1 Au2 106.48(19) . . ?
C36 P2 C47 101.6(3) . . ?
C36 P2 C41 106.4(3) . . ?
C47 P2 C41 107.5(3) . . ?
C36 P2 Au1 114.27(18) . . ?
C47 P2 Au1 117.47(19) . . ?
C41 P2 Au1 108.86(19) . . ?
C61 P3 C67 106.2(3) . . ?
C61 P3 C73 109.6(3) . . ?
C67 P3 C73 107.9(3) . . ?
C61 P3 Au3 112.50(19) . . ?
C67 P3 Au3 108.86(19) . . ?
C73 P3 Au3 111.5(2) . . ?
C93 P4 C81 106.2(3) . . ?
C93 P4 C87 109.2(3) . . ?
C81 P4 C87 108.2(3) . . ?
C93 P4 Au4 115.0(2) . . ?
C81 P4 Au4 108.3(2) . . ?
C87 P4 Au4 109.68(19) . . ?
C5 C1 C2 105.3(5) . . ?
C5 C1 Fe1 68.7(3) . . ?
C2 C1 Fe1 67.3(3) . . ?
C5 C1 Au1 117.5(4) . . ?
C2 C1 Au1 117.3(4) . . ?
Fe1 C1 Au1 87.54(19) . . ?
C5 C1 Au3 122.0(4) . . ?
C2 C1 Au3 112.8(4) . . ?
Fe1 C1 Au3 167.3(3) . . ?
Au1 C1 Au3 81.3(2) . . ?
C3 C2 C1 109.4(5) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 Fe1 71.8(3) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe1 C2 H2 124.5 . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 125.8 . . ?
C5 C4 C3 108.3(5) . . ?
C5 C4 Fe1 70.9(3) . . ?
C3 C4 Fe1 69.6(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.3 . . ?
C4 C5 C1 109.2(5) . . ?
C4 C5 Fe1 69.1(3) . . ?
C1 C5 Fe1 71.2(3) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.3(5) . . ?
C10 C6 P1 126.6(4) . . ?
C7 C6 P1 125.8(4) . . ?
C10 C6 Fe1 68.7(3) . . ?
C7 C6 Fe1 71.0(3) . . ?
P1 C6 Fe1 120.2(3) . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 Fe1 68.8(3) . . ?
C6 C7 Fe1 68.6(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 128.4 . . ?
C9 C8 C7 107.7(5) . . ?
C9 C8 Fe1 68.9(3) . . ?
C7 C8 Fe1 71.0(3) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 125.6 . . ?
C8 C9 C10 108.5(5) . . ?
C8 C9 Fe1 70.9(3) . . ?
C10 C9 Fe1 69.4(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 125.6 . . ?
C6 C10 C9 108.1(5) . . ?
C6 C10 Fe1 70.5(3) . . ?
C9 C10 Fe1 69.4(3) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
C12 C11 C16 119.8(5) . . ?
C12 C11 P1 124.0(5) . . ?
C16 C11 P1 115.9(4) . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.3(6) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C18 C17 C22 119.9(5) . . ?
C18 C17 P1 119.0(4) . . ?
C22 C17 P1 121.0(4) . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C35 C31 C32 105.2(5) . . ?
C35 C31 Au2 116.7(4) . . ?
C32 C31 Au2 116.5(4) . . ?
C35 C31 Fe2 68.2(3) . . ?
C32 C31 Fe2 67.1(3) . . ?
Au2 C31 Fe2 86.31(19) . . ?
C35 C31 Au4 124.1(4) . . ?
C32 C31 Au4 112.8(4) . . ?
Au2 C31 Au4 80.7(2) . . ?
Fe2 C31 Au4 165.3(3) . . ?
C33 C32 C31 109.5(5) . . ?
C33 C32 Fe2 70.0(3) . . ?
C31 C32 Fe2 72.5(3) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 H32 125.3 . . ?
Fe2 C32 H32 123.9 . . ?
C32 C33 C34 107.7(5) . . ?
C32 C33 Fe2 70.0(3) . . ?
C34 C33 Fe2 69.8(3) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe2 C33 H33 125.6 . . ?
C35 C34 C33 108.2(5) . . ?
C35 C34 Fe2 70.9(3) . . ?
C33 C34 Fe2 69.6(3) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 125.2 . . ?
C34 C35 C31 109.4(5) . . ?
C34 C35 Fe2 69.3(3) . . ?
C31 C35 Fe2 71.8(3) . . ?
C34 C35 H35 125.3 . . ?
C31 C35 H35 125.3 . . ?
Fe2 C35 H35 125.1 . . ?
C37 C36 C40 107.0(5) . . ?
C37 C36 P2 125.2(4) . . ?
C40 C36 P2 127.6(4) . . ?
C37 C36 Fe2 71.4(3) . . ?
C40 C36 Fe2 68.5(3) . . ?
P2 C36 Fe2 121.1(3) . . ?
C38 C37 C36 108.8(5) . . ?
C38 C37 Fe2 70.0(3) . . ?
C36 C37 Fe2 68.4(3) . . ?
C38 C37 H37 125.6 . . ?
C36 C37 H37 125.6 . . ?
Fe2 C37 H37 127.5 . . ?
C37 C38 C39 107.6(5) . . ?
C37 C38 Fe2 70.4(3) . . ?
C39 C38 Fe2 68.1(3) . . ?
C37 C38 H38 126.2 . . ?
C39 C38 H38 126.2 . . ?
Fe2 C38 H38 126.9 . . ?
C40 C39 C38 108.6(5) . . ?
C40 C39 Fe2 69.3(3) . . ?
C38 C39 Fe2 71.7(3) . . ?
C40 C39 H39 125.7 . . ?
C38 C39 H39 125.7 . . ?
Fe2 C39 H39 124.9 . . ?
C39 C40 C36 108.0(5) . . ?
C39 C40 Fe2 70.1(3) . . ?
C36 C40 Fe2 70.3(3) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Fe2 C40 H40 125.1 . . ?
C46 C41 C42 118.1(5) . . ?
C46 C41 P2 123.1(4) . . ?
C42 C41 P2 118.7(5) . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.4(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.2(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 121.2(6) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C52 C47 C48 119.9(5) . . ?
C52 C47 P2 118.1(4) . . ?
C48 C47 P2 121.5(4) . . ?
C49 C48 C47 119.7(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(6) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.1(6) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 119.5(6) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C66 C61 C62 110.5(5) . . ?
C66 C61 P3 109.8(4) . . ?
C62 C61 P3 111.6(4) . . ?
C66 C61 H61 108.3 . . ?
C62 C61 H61 108.3 . . ?
P3 C61 H61 108.3 . . ?
C63 C62 C61 111.5(5) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 110.9(5) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 110.2(6) . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 111.2(6) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 111.9(5) . . ?
C61 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C61 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C72 110.0(5) . . ?
C68 C67 P3 117.2(4) . . ?
C72 C67 P3 111.3(4) . . ?
C68 C67 H67 105.8 . . ?
C72 C67 H67 105.8 . . ?
P3 C67 H67 105.8 . . ?
C67 C68 C69 111.7(5) . . ?
C67 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 C70 111.5(6) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 C71 110.7(6) . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 111.7(6) . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C70 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C67 110.4(6) . . ?
C71 C72 H72A 109.6 . . ?
C67 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
C67 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C78 C73 C74 110.1(5) . . ?
C78 C73 P3 112.4(4) . . ?
C74 C73 P3 114.6(4) . . ?
C78 C73 H73 106.4 . . ?
C74 C73 H73 106.4 . . ?
P3 C73 H73 106.4 . . ?
C75 C74 C73 110.2(5) . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C74 110.9(5) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 C77 110.9(6) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 C78 111.3(6) . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C73 C78 C77 110.7(5) . . ?
C73 C78 H78A 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C82 C81 C86 110.7(5) . . ?
C82 C81 P4 111.0(4) . . ?
C86 C81 P4 116.5(4) . . ?
C82 C81 H81 106.0 . . ?
C86 C81 H81 106.0 . . ?
P4 C81 H81 106.0 . . ?
C83 C82 C81 110.2(6) . . ?
C83 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C84 C83 C82 112.5(6) . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C82 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 C85 110.3(6) . . ?
C83 C84 H84A 109.6 . . ?
C85 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
C85 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
C84 C85 C86 111.1(6) . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 C81 110.7(6) . . ?
C85 C86 H86A 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
C88 C87 C92 110.9(5) . . ?
C88 C87 P4 115.6(4) . . ?
C92 C87 P4 111.9(4) . . ?
C88 C87 H87 105.9 . . ?
C92 C87 H87 105.9 . . ?
P4 C87 H87 105.9 . . ?
C89 C88 C87 110.5(5) . . ?
C89 C88 H88A 109.6 . . ?
C87 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C87 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
C90 C89 C88 110.8(6) . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C91 C90 C89 111.5(6) . . ?
C91 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C91 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 C92 111.4(6) . . ?
C90 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
C90 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 C87 111.9(6) . . ?
C91 C92 H92A 109.2 . . ?
C87 C92 H92A 109.2 . . ?
C91 C92 H92B 109.2 . . ?
C87 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C94 C93 C98 109.8(5) . . ?
C94 C93 P4 111.5(4) . . ?
C98 C93 P4 110.3(4) . . ?
C94 C93 H93 108.4 . . ?
C98 C93 H93 108.4 . . ?
P4 C93 H93 108.4 . . ?
C93 C94 C95 111.3(5) . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C96 C95 C94 111.3(6) . . ?
C96 C95 H95A 109.4 . . ?
C94 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C97 C96 C95 110.1(6) . . ?
C97 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
C97 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.2 . . ?
C96 C97 C98 111.7(6) . . ?
C96 C97 H97A 109.3 . . ?
C98 C97 H97A 109.3 . . ?
C96 C97 H97B 109.3 . . ?
C98 C97 H97B 109.3 . . ?
H97A C97 H97B 107.9 . . ?
C93 C98 C97 110.9(5) . . ?
C93 C98 H98A 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 108.0 . . ?
F1 Sb1 F5 90.3(3) . . ?
F1 Sb1 F4 91.6(3) . . ?
F5 Sb1 F4 90.6(3) . . ?
F1 Sb1 F2 90.0(3) . . ?
F5 Sb1 F2 91.4(3) . . ?
F4 Sb1 F2 177.5(2) . . ?
F1 Sb1 F6 178.4(3) . . ?
F5 Sb1 F6 89.7(2) . . ?
F4 Sb1 F6 90.0(2) . . ?
F2 Sb1 F6 88.5(2) . . ?
F1 Sb1 F3 90.2(2) . . ?
F5 Sb1 F3 179.1(3) . . ?
F4 Sb1 F3 88.6(2) . . ?
F2 Sb1 F3 89.5(2) . . ?
F6 Sb1 F3 89.8(2) . . ?
F12 Sb2 F9 90.7(3) . . ?
F12 Sb2 F8 89.6(2) . . ?
F9 Sb2 F8 90.0(2) . . ?
F12 Sb2 F10 90.1(2) . . ?
F9 Sb2 F10 90.2(2) . . ?
F8 Sb2 F10 179.6(2) . . ?
F12 Sb2 F11 91.2(2) . . ?
F9 Sb2 F11 178.0(2) . . ?
F8 Sb2 F11 89.8(2) . . ?
F10 Sb2 F11 90.0(2) . . ?
F12 Sb2 F7 179.3(2) . . ?
F9 Sb2 F7 88.9(2) . . ?
F8 Sb2 F7 89.72(19) . . ?
F10 Sb2 F7 90.54(19) . . ?
F11 Sb2 F7 89.2(2) . . ?
F1S C1S C6S 117.9(8) . . ?
F1S C1S C2S 119.4(8) . . ?
C6S C1S C2S 122.8(8) . . ?
C1S C2S C3S 116.4(8) . . ?
C1S C2S H2S 121.8 . . ?
C3S C2S H2S 121.8 . . ?
C4S C3S C2S 121.3(7) . . ?
C4S C3S H3S 119.3 . . ?
C2S C3S H3S 119.3 . . ?
C3S C4S C5S 121.6(8) . . ?
C3S C4S H4S 119.2 . . ?
C5S C4S H4S 119.2 . . ?
C4S C5S C6S 116.8(9) . . ?
C4S C5S H5S 121.6 . . ?
C6S C5S H5S 121.6 . . ?
C1S C6S C5S 120.9(8) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?
F2S C7S C8S 118.1(8) . . ?
F2S C7S C12S 118.3(8) . . ?
C8S C7S C12S 123.6(8) . . ?
C7S C8S C9S 117.6(7) . . ?
C7S C8S H8S 121.2 . . ?
C9S C8S H8S 121.2 . . ?
C10S C9S C8S 121.1(7) . . ?
C10S C9S H9S 119.5 . . ?
C8S C9S H9S 119.5 . . ?
C11S C10S C9S 119.5(7) . . ?
C11S C10S H10S 120.2 . . ?
C9S C10S H10S 120.2 . . ?
C10S C11S C12S 120.0(8) . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C7S C12S C11S 118.1(8) . . ?
C7S C12S H12S 120.9 . . ?
C11S C12S H12S 120.9 . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_js599_sq
_database_code_depnum_ccdc_archive 'CCDC 2124929'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Au2 Cl Cu2 Fe2 P2, B F4, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C48 H44 Au2 B Cl5 Cu2 F4 Fe2 P2'
_chemical_formula_weight         1579.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.4779(15)
_cell_length_b                   17.9763(11)
_cell_length_c                   15.7348(11)
_cell_angle_alpha                90
_cell_angle_beta                 125.385(2)
_cell_angle_gamma                90
_cell_volume                     4952.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9190
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    7.700
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            66207
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11214
_reflns_number_gt                11159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0174P)²+7.1290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0101(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11214
_refine_ls_number_parameters     569
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0132
_refine_ls_wR_factor_ref         0.0325
_refine_ls_wR_factor_gt          0.0325
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34791(5) 0.61781(5) 0.65557(7) 0.02035(17) Uani 1 1 d . . . . .
Au1 Au 0.45742(2) 0.42738(2) 0.78743(2) 0.01772(3) Uani 1 1 d . . . . .
Cu1 Cu 0.46306(3) 0.56925(3) 0.76918(4) 0.02015(10) Uani 1 1 d . . . . .
Fe1 Fe 0.60312(3) 0.60463(3) 0.89894(4) 0.01750(10) Uani 1 1 d . . . . .
P1 P 0.59799(6) 0.62732(5) 0.68579(7) 0.01591(18) Uani 1 1 d . . . . .
C1 C 0.5475(2) 0.5019(2) 0.8788(3) 0.0187(8) Uani 1 1 d . . . . .
C2 C 0.5752(3) 0.5367(2) 0.9780(3) 0.0256(9) Uani 1 1 d . . . . .
H2 H 0.5446 0.5506 1.0011 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6556(3) 0.5465(3) 1.0351(3) 0.0305(10) Uani 1 1 d . . . . .
H3 H 0.6877 0.5679 1.1026 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6796(2) 0.5191(2) 0.9741(3) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.7306 0.5186 0.9936 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6141(2) 0.4925(2) 0.8787(3) 0.0206(7) Uani 1 1 d . . . . .
H5 H 0.6141 0.4717 0.8232 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6032(2) 0.6704(2) 0.7929(3) 0.0181(7) Uani 1 1 d . . . . .
C7 C 0.5382(2) 0.6884(2) 0.7932(3) 0.0212(7) Uani 1 1 d . . . . .
H7 H 0.4863 0.6859 0.7349 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5655(3) 0.7106(2) 0.8964(3) 0.0256(8) Uani 1 1 d . . . . .
H8 H 0.5346 0.7246 0.9190 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6464(3) 0.7083(2) 0.9595(3) 0.0253(8) Uani 1 1 d . . . . .
H9 H 0.6790 0.7211 1.0312 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6703(2) 0.6834(2) 0.8965(3) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.7216 0.6765 0.9191 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5894(2) 0.7009(2) 0.6004(3) 0.0190(7) Uani 1 1 d . . . . .
C12 C 0.5567(2) 0.7688(2) 0.5947(3) 0.0221(8) Uani 1 1 d . . . . .
H12 H 0.5426 0.7793 0.6405 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5445(3) 0.8218(2) 0.5215(3) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.5214 0.8681 0.5170 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5659(3) 0.8070(3) 0.4562(3) 0.0337(11) Uani 1 1 d . . . . .
H14 H 0.5590 0.8438 0.4080 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5977(3) 0.7388(3) 0.4599(3) 0.0309(10) Uani 1 1 d . . . . .
H15 H 0.6108 0.7283 0.4129 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6103(2) 0.6858(2) 0.5327(3) 0.0248(8) Uani 1 1 d . . . . .
H16 H 0.6330 0.6394 0.5365 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6927(2) 0.5885(2) 0.7470(3) 0.0186(7) Uani 1 1 d . . . . .
C18 C 0.7036(2) 0.5119(2) 0.7619(3) 0.0211(7) Uani 1 1 d . . . . .
H18 H 0.6608 0.4795 0.7316 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7769(2) 0.4830(2) 0.8209(3) 0.0270(8) Uani 1 1 d . . . . .
H19 H 0.7843 0.4308 0.8319 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8397(3) 0.5297(3) 0.8642(4) 0.0322(9) Uani 1 1 d . . . . .
H20 H 0.8899 0.5098 0.9058 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8288(2) 0.6056(3) 0.8464(3) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.8718 0.6374 0.8742 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7562(2) 0.6356(2) 0.7887(3) 0.0219(8) Uani 1 1 d . . . . .
H22 H 0.7493 0.6878 0.7773 0.026 Uiso 1 1 calc R U . . .
Au2 Au 0.49549(2) 0.54937(2) 0.59539(2) 0.01545(3) Uani 1 1 d . . . . .
Cu2 Cu 0.37001(3) 0.52718(3) 0.57947(3) 0.01846(9) Uani 1 1 d . . . . .
Fe2 Fe 0.31104(3) 0.40994(3) 0.46900(4) 0.01677(10) Uani 1 1 d . . . . .
P2 P 0.36518(6) 0.33889(5) 0.69948(8) 0.01770(18) Uani 1 1 d . . . . .
C31 C 0.4069(2) 0.4726(2) 0.5049(3) 0.0165(7) Uani 1 1 d . . . . .
C32 C 0.4237(2) 0.3942(2) 0.5266(4) 0.0244(8) Uani 1 1 d . . . . .
H32 H 0.4612 0.3737 0.5932 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3764(3) 0.3527(2) 0.4346(4) 0.0337(10) Uani 1 1 d . . . . .
H33 H 0.3773 0.3002 0.4282 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3271(3) 0.4030(3) 0.3532(4) 0.0311(10) Uani 1 1 d . . . . .
H34 H 0.2886 0.3900 0.2829 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3450(2) 0.4757(2) 0.3944(3) 0.0218(8) Uani 1 1 d . . . . .
H35 H 0.3205 0.5198 0.3560 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2900(2) 0.3671(2) 0.5703(3) 0.0201(7) Uani 1 1 d . . . . .
C37 C 0.2520(2) 0.3236(2) 0.4761(3) 0.0239(8) Uani 1 1 d . . . . .
H37 H 0.2596 0.2722 0.4712 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2012(2) 0.3713(3) 0.3918(3) 0.0262(8) Uani 1 1 d . . . . .
H38 H 0.1693 0.3572 0.3205 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2056(2) 0.4431(2) 0.4309(3) 0.0255(8) Uani 1 1 d . . . . .
H39 H 0.1770 0.4852 0.3906 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2601(2) 0.4419(2) 0.5413(3) 0.0210(8) Uani 1 1 d . . . . .
H40 H 0.2742 0.4827 0.5874 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3232(2) 0.3272(2) 0.7708(3) 0.0181(7) Uani 1 1 d . . . . .
C42 C 0.3728(2) 0.3094(2) 0.8769(3) 0.0211(8) Uani 1 1 d . . . . .
H42 H 0.4247 0.2980 0.9064 0.025 Uiso 1 1 calc R U . . .
C43 C 0.3463(2) 0.3082(2) 0.9389(3) 0.0245(8) Uani 1 1 d . . . . .
H43 H 0.3796 0.2943 1.0102 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2712(3) 0.3274(2) 0.8972(3) 0.0246(8) Uani 1 1 d . . . . .
H44 H 0.2537 0.3282 0.9405 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2213(2) 0.3454(2) 0.7917(3) 0.0242(8) Uani 1 1 d . . . . .
H45 H 0.1698 0.3582 0.7630 0.029 Uiso 1 1 calc R U . . .
C46 C 0.2475(2) 0.3444(2) 0.7285(3) 0.0211(8) Uani 1 1 d . . . . .
H46 H 0.2135 0.3555 0.6563 0.025 Uiso 1 1 calc R U . . .
C47 C 0.3912(2) 0.2471(2) 0.6826(3) 0.0227(8) Uani 1 1 d . . . . .
C48 C 0.3413(3) 0.1873(3) 0.6561(4) 0.0351(10) Uani 1 1 d . . . . .
H48 H 0.2948 0.1940 0.6497 0.042 Uiso 1 1 calc R U . . .
C49 C 0.3610(4) 0.1184(3) 0.6395(5) 0.0493(14) Uani 1 1 d . . . . .
H49 H 0.3287 0.0770 0.6247 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4258(4) 0.1080(3) 0.6438(4) 0.0454(13) Uani 1 1 d . . . . .
H50 H 0.4368 0.0603 0.6296 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4750(3) 0.1661(3) 0.6687(4) 0.0350(10) Uani 1 1 d . . . . .
H51 H 0.5202 0.1589 0.6719 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4580(2) 0.2363(2) 0.6891(3) 0.0255(8) Uani 1 1 d . . . . .
H52 H 0.4922 0.2766 0.7076 0.031 Uiso 1 1 calc R U . . .
B1 B 0.1498(4) 0.2044(3) 0.2094(4) 0.0373(12) Uani 1 1 d . . . . .
F1 F 0.1596(3) 0.2056(3) 0.3021(3) 0.0901(17) Uani 1 1 d . . . . .
F3 F 0.2166(2) 0.1883(2) 0.2198(3) 0.0643(10) Uani 1 1 d . . . . .
F2 F 0.1234(3) 0.2720(3) 0.1619(4) 0.0878(15) Uani 1 1 d . . . . .
F4 F 0.1000(2) 0.1476(3) 0.1506(4) 0.0832(15) Uani 1 1 d . . . . .
Cl1S Cl 0.42047(7) 0.16012(7) 1.40023(10) 0.0398(3) Uani 1 1 d . . . . .
C1S C 0.3874(5) 0.1742(4) 1.2684(5) 0.0621(17) Uani 1 1 d . . . . .
H1S1 H 0.3366 0.1991 1.2300 0.075 Uiso 0.68(3) 1 d R U P A 1
H1S2 H 0.4231 0.2070 1.2663 0.075 Uiso 0.68(3) 1 d R U P A 1
H1S3 H 0.3312 0.1679 1.2231 0.075 Uiso 0.32(3) 1 d R U P A 2
H1S4 H 0.3986 0.2262 1.2610 0.075 Uiso 0.32(3) 1 d R U P A 2
C2S C 0.3817(10) 0.1070(6) 1.2199(8) 0.065(5) Uani 0.68(3) 1 d . . P A 1
H2SA H 0.3394 0.0757 1.2079 0.078 Uiso 0.68(3) 1 d R U P A 1
H2SB H 0.4300 0.0795 1.2671 0.078 Uiso 0.68(3) 1 d R U P A 1
C2R C 0.4195(15) 0.134(2) 1.2312(18) 0.091(12) Uani 0.32(3) 1 d . . P A 2
H2R1 H 0.4284 0.0831 1.2611 0.109 Uiso 0.32(3) 1 calc R U P A 2
H2R2 H 0.4703 0.1556 1.2597 0.109 Uiso 0.32(3) 1 calc R U P A 2
Cl2S Cl 0.37328(10) 0.12373(13) 1.09797(12) 0.0719(5) Uani 1 1 d . . . 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
Cl1 Cu1 2.2258(11) . ?
Cl1 Cu2 2.2297(10) . ?
Au1 C1 2.093(4) . ?
Au1 P2 2.2792(10) . ?
Au1 Cu1 2.5771(5) . ?
Au1 Cu2 3.2148(5) . ?
Cu1 C1 2.027(4) . ?
Cu1 Fe1 2.5514(7) . ?
Cu1 Cu2 2.5627(7) . ?
Cu1 Au2 3.2089(5) . ?
Fe1 C10 2.037(4) . ?
Fe1 C3 2.038(4) . ?
Fe1 C6 2.045(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C9 2.054(4) . ?
Fe1 C8 2.061(4) . ?
Fe1 C2 2.065(4) . ?
Fe1 C7 2.072(4) . ?
Fe1 C5 2.076(4) . ?
Fe1 C1 2.122(4) . ?
P1 C6 1.798(4) . ?
P1 C17 1.813(4) . ?
P1 C11 1.818(4) . ?
P1 Au2 2.2818(9) . ?
C1 C5 1.442(6) . ?
C1 C2 1.452(5) . ?
C2 C3 1.423(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(6) . ?
C6 C10 1.438(5) . ?
C7 C8 1.429(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 C16 1.401(6) . ?
C12 C13 1.398(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 C22 1.405(5) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Au2 C31 2.101(4) . ?
Au2 Cu2 2.5892(5) . ?
Cu2 C31 2.012(4) . ?
Cu2 Fe2 2.5529(7) . ?
Fe2 C36 2.042(4) . ?
Fe2 C34 2.045(4) . ?
Fe2 C37 2.047(4) . ?
Fe2 C33 2.049(4) . ?
Fe2 C38 2.051(4) . ?
Fe2 C32 2.054(4) . ?
Fe2 C40 2.065(4) . ?
Fe2 C39 2.067(4) . ?
Fe2 C35 2.073(4) . ?
Fe2 C31 2.117(4) . ?
P2 C36 1.788(4) . ?
P2 C47 1.811(4) . ?
P2 C41 1.814(4) . ?
C31 C32 1.446(5) . ?
C31 C35 1.455(5) . ?
C32 C33 1.408(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.440(5) . ?
C36 C40 1.446(6) . ?
C37 C38 1.418(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.426(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.387(6) . ?
C41 C42 1.403(5) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(6) . ?
C47 C48 1.401(6) . ?
C48 C49 1.383(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.364(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.401(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
B1 F1 1.348(6) . ?
B1 F2 1.366(7) . ?
B1 F4 1.377(7) . ?
B1 F3 1.377(7) . ?
Cl1S C1S 1.778(7) . ?
C1S C2R 1.35(3) . ?
C1S C2S 1.395(13) . ?
C1S H1S1 0.9960 . ?
C1S H1S2 0.9843 . ?
C1S H1S3 0.9900 . ?
C1S H1S4 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2R Cl2S 1.73(2) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 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
Cu1 Cl1 Cu2 70.22(3) . . ?
C1 Au1 P2 174.98(11) . . ?
C1 Au1 Cu1 50.13(11) . . ?
P2 Au1 Cu1 134.70(3) . . ?
C1 Au1 Cu2 96.01(10) . . ?
P2 Au1 Cu2 88.94(3) . . ?
Cu1 Au1 Cu2 51.083(14) . . ?
C1 Cu1 Cl1 161.51(11) . . ?
C1 Cu1 Fe1 53.75(11) . . ?
Cl1 Cu1 Fe1 142.35(3) . . ?
C1 Cu1 Cu2 121.66(11) . . ?
Cl1 Cu1 Cu2 54.96(3) . . ?
Fe1 Cu1 Cu2 140.22(3) . . ?
C1 Cu1 Au1 52.44(11) . . ?
Cl1 Cu1 Au1 112.06(3) . . ?
Fe1 Cu1 Au1 105.50(2) . . ?
Cu2 Cu1 Au1 77.435(17) . . ?
C1 Cu1 Au2 97.46(11) . . ?
Cl1 Cu1 Au2 92.74(3) . . ?
Fe1 Cu1 Au2 88.425(19) . . ?
Cu2 Cu1 Au2 51.845(14) . . ?
Au1 Cu1 Au2 91.841(14) . . ?
C10 Fe1 C3 114.14(17) . . ?
C10 Fe1 C6 41.26(15) . . ?
C3 Fe1 C6 153.16(18) . . ?
C10 Fe1 C4 101.06(17) . . ?
C3 Fe1 C4 40.49(19) . . ?
C6 Fe1 C4 121.63(17) . . ?
C10 Fe1 C9 40.81(15) . . ?
C3 Fe1 C9 98.69(17) . . ?
C6 Fe1 C9 68.92(15) . . ?
C4 Fe1 C9 114.59(18) . . ?
C10 Fe1 C8 68.40(17) . . ?
C3 Fe1 C8 117.75(18) . . ?
C6 Fe1 C8 68.66(16) . . ?
C4 Fe1 C8 151.37(18) . . ?
C9 Fe1 C8 40.30(17) . . ?
C10 Fe1 C2 151.42(16) . . ?
C3 Fe1 C2 40.58(18) . . ?
C6 Fe1 C2 166.16(17) . . ?
C4 Fe1 C2 67.96(18) . . ?
C9 Fe1 C2 117.93(16) . . ?
C8 Fe1 C2 108.08(18) . . ?
C10 Fe1 C7 68.55(16) . . ?
C3 Fe1 C7 157.23(18) . . ?
C6 Fe1 C7 40.77(16) . . ?
C4 Fe1 C7 161.61(17) . . ?
C9 Fe1 C7 68.07(16) . . ?
C8 Fe1 C7 40.46(15) . . ?
C2 Fe1 C7 128.23(18) . . ?
C10 Fe1 C5 121.82(16) . . ?
C3 Fe1 C5 67.74(17) . . ?
C6 Fe1 C5 112.45(15) . . ?
C4 Fe1 C5 40.26(16) . . ?
C9 Fe1 C5 153.05(17) . . ?
C8 Fe1 C5 166.65(17) . . ?
C2 Fe1 C5 67.47(16) . . ?
C7 Fe1 C5 131.72(15) . . ?
C10 Fe1 C1 161.04(16) . . ?
C3 Fe1 C1 68.41(16) . . ?
C6 Fe1 C1 130.35(15) . . ?
C4 Fe1 C1 68.14(16) . . ?
C9 Fe1 C1 157.47(16) . . ?
C8 Fe1 C1 128.39(17) . . ?
C2 Fe1 C1 40.56(15) . . ?
C7 Fe1 C1 116.99(16) . . ?
C5 Fe1 C1 40.16(15) . . ?
C10 Fe1 Cu1 132.68(12) . . ?
C3 Fe1 Cu1 113.06(13) . . ?
C6 Fe1 Cu1 92.79(11) . . ?
C4 Fe1 Cu1 117.00(12) . . ?
C9 Fe1 Cu1 127.19(13) . . ?
C8 Fe1 Cu1 86.98(13) . . ?
C2 Fe1 Cu1 73.47(12) . . ?
C7 Fe1 Cu1 66.76(11) . . ?
C5 Fe1 Cu1 79.69(11) . . ?
C1 Fe1 Cu1 50.38(11) . . ?
C6 P1 C17 103.09(18) . . ?
C6 P1 C11 107.71(18) . . ?
C17 P1 C11 105.96(18) . . ?
C6 P1 Au2 111.25(13) . . ?
C17 P1 Au2 118.39(13) . . ?
C11 P1 Au2 109.78(12) . . ?
C5 C1 C2 105.3(3) . . ?
C5 C1 Cu1 117.9(3) . . ?
C2 C1 Cu1 105.4(3) . . ?
C5 C1 Au1 116.6(3) . . ?
C2 C1 Au1 130.9(3) . . ?
Cu1 C1 Au1 77.42(14) . . ?
C5 C1 Fe1 68.2(2) . . ?
C2 C1 Fe1 67.6(2) . . ?
Cu1 C1 Fe1 75.87(13) . . ?
Au1 C1 Fe1 151.2(2) . . ?
C3 C2 C1 108.9(4) . . ?
C3 C2 Fe1 68.7(2) . . ?
C1 C2 Fe1 71.8(2) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 70.7(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 124.7 . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 Fe1 70.7(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 109.6(4) . . ?
C4 C5 Fe1 69.0(2) . . ?
C1 C5 Fe1 71.6(2) . . ?
C4 C5 H5 125.2 . . ?
C1 C5 H5 125.2 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C10 107.3(3) . . ?
C7 C6 P1 124.5(3) . . ?
C10 C6 P1 127.6(3) . . ?
C7 C6 Fe1 70.6(2) . . ?
C10 C6 Fe1 69.1(2) . . ?
P1 C6 Fe1 119.15(19) . . ?
C8 C7 C6 108.0(4) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 Fe1 68.6(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 127.5 . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 Fe1 69.6(2) . . ?
C7 C8 Fe1 70.2(2) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.0(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.1(4) . . ?
C9 C10 Fe1 70.2(2) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C16 119.7(4) . . ?
C12 C11 P1 121.3(3) . . ?
C16 C11 P1 118.7(3) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C22 119.7(4) . . ?
C18 C17 P1 119.8(3) . . ?
C22 C17 P1 120.2(3) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C31 Au2 P1 173.69(10) . . ?
C31 Au2 Cu2 49.48(10) . . ?
P1 Au2 Cu2 136.83(3) . . ?
C31 Au2 Cu1 95.33(10) . . ?
P1 Au2 Cu1 90.43(3) . . ?
Cu2 Au2 Cu1 51.105(14) . . ?
C31 Cu2 Cl1 161.45(11) . . ?
C31 Cu2 Fe2 53.69(11) . . ?
Cl1 Cu2 Fe2 142.46(3) . . ?
C31 Cu2 Cu1 121.23(11) . . ?
Cl1 Cu2 Cu1 54.82(3) . . ?
Fe2 Cu2 Cu1 141.40(3) . . ?
C31 Cu2 Au2 52.53(11) . . ?
Cl1 Cu2 Au2 111.64(3) . . ?
Fe2 Cu2 Au2 105.74(2) . . ?
Cu1 Cu2 Au2 77.049(18) . . ?
C31 Cu2 Au1 97.27(11) . . ?
Cl1 Cu2 Au1 92.39(3) . . ?
Fe2 Cu2 Au1 89.967(19) . . ?
Cu1 Cu2 Au1 51.482(14) . . ?
Au2 Cu2 Au1 91.482(14) . . ?
C36 Fe2 C34 154.14(18) . . ?
C36 Fe2 C37 41.22(15) . . ?
C34 Fe2 C37 115.56(17) . . ?
C36 Fe2 C33 120.73(18) . . ?
C34 Fe2 C33 40.5(2) . . ?
C37 Fe2 C33 100.01(18) . . ?
C36 Fe2 C38 68.65(16) . . ?
C34 Fe2 C38 100.45(17) . . ?
C37 Fe2 C38 40.48(17) . . ?
C33 Fe2 C38 113.74(18) . . ?
C36 Fe2 C32 109.88(17) . . ?
C34 Fe2 C32 67.76(18) . . ?
C37 Fe2 C32 118.69(17) . . ?
C33 Fe2 C32 40.13(18) . . ?
C38 Fe2 C32 150.74(18) . . ?
C36 Fe2 C40 41.21(15) . . ?
C34 Fe2 C40 157.59(19) . . ?
C37 Fe2 C40 68.80(16) . . ?
C33 Fe2 C40 161.33(19) . . ?
C38 Fe2 C40 68.00(17) . . ?
C32 Fe2 C40 131.30(17) . . ?
C36 Fe2 C39 68.55(16) . . ?
C34 Fe2 C39 118.77(19) . . ?
C37 Fe2 C39 67.97(18) . . ?
C33 Fe2 C39 150.59(19) . . ?
C38 Fe2 C39 39.99(18) . . ?
C32 Fe2 C39 168.82(18) . . ?
C40 Fe2 C39 40.37(16) . . ?
C36 Fe2 C35 165.06(16) . . ?
C34 Fe2 C35 40.02(17) . . ?
C37 Fe2 C35 153.49(16) . . ?
C33 Fe2 C35 67.53(18) . . ?
C38 Fe2 C35 121.26(16) . . ?
C32 Fe2 C35 67.52(17) . . ?
C40 Fe2 C35 128.75(16) . . ?
C39 Fe2 C35 110.95(17) . . ?
C36 Fe2 C31 127.84(15) . . ?
C34 Fe2 C31 68.28(16) . . ?
C37 Fe2 C31 157.84(17) . . ?
C33 Fe2 C31 68.18(16) . . ?
C38 Fe2 C31 161.07(16) . . ?
C32 Fe2 C31 40.52(15) . . ?
C40 Fe2 C31 116.71(15) . . ?
C39 Fe2 C31 131.13(16) . . ?
C35 Fe2 C31 40.60(15) . . ?
C36 Fe2 Cu2 91.55(11) . . ?
C34 Fe2 Cu2 112.57(13) . . ?
C37 Fe2 Cu2 131.87(12) . . ?
C33 Fe2 Cu2 116.66(13) . . ?
C38 Fe2 Cu2 129.03(13) . . ?
C32 Fe2 Cu2 79.63(12) . . ?
C40 Fe2 Cu2 66.89(11) . . ?
C39 Fe2 Cu2 89.30(13) . . ?
C35 Fe2 Cu2 73.52(11) . . ?
C31 Fe2 Cu2 49.99(10) . . ?
C36 P2 C47 104.09(18) . . ?
C36 P2 C41 106.91(18) . . ?
C47 P2 C41 107.00(18) . . ?
C36 P2 Au1 112.82(13) . . ?
C47 P2 Au1 119.44(14) . . ?
C41 P2 Au1 105.90(12) . . ?
C32 C31 C35 104.5(3) . . ?
C32 C31 Cu2 117.7(3) . . ?
C35 C31 Cu2 106.4(3) . . ?
C32 C31 Au2 118.4(3) . . ?
C35 C31 Au2 128.9(3) . . ?
Cu2 C31 Au2 77.99(13) . . ?
C32 C31 Fe2 67.4(2) . . ?
C35 C31 Fe2 68.1(2) . . ?
Cu2 C31 Fe2 76.32(13) . . ?
Au2 C31 Fe2 152.76(19) . . ?
C33 C32 C31 109.9(4) . . ?
C33 C32 Fe2 69.8(3) . . ?
C31 C32 Fe2 72.1(2) . . ?
C33 C32 H32 125.1 . . ?
C31 C32 H32 125.0 . . ?
Fe2 C32 H32 124.7 . . ?
C32 C33 C34 107.9(4) . . ?
C32 C33 Fe2 70.1(2) . . ?
C34 C33 Fe2 69.6(2) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Fe2 C33 H33 125.9 . . ?
C35 C34 C33 108.3(4) . . ?
C35 C34 Fe2 71.1(2) . . ?
C33 C34 Fe2 69.9(3) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 124.7 . . ?
C34 C35 C31 109.3(4) . . ?
C34 C35 Fe2 68.9(2) . . ?
C31 C35 Fe2 71.3(2) . . ?
C34 C35 H35 125.3 . . ?
C31 C35 H35 125.3 . . ?
Fe2 C35 H35 126.0 . . ?
C37 C36 C40 107.3(4) . . ?
C37 C36 P2 128.1(3) . . ?
C40 C36 P2 124.5(3) . . ?
C37 C36 Fe2 69.6(2) . . ?
C40 C36 Fe2 70.2(2) . . ?
P2 C36 Fe2 122.1(2) . . ?
C38 C37 C36 107.8(4) . . ?
C38 C37 Fe2 69.9(2) . . ?
C36 C37 Fe2 69.2(2) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
Fe2 C37 H37 126.4 . . ?
C39 C38 C37 108.9(4) . . ?
C39 C38 Fe2 70.6(2) . . ?
C37 C38 Fe2 69.6(2) . . ?
C39 C38 H38 125.5 . . ?
C37 C38 H38 125.5 . . ?
Fe2 C38 H38 125.8 . . ?
C38 C39 C40 108.6(4) . . ?
C38 C39 Fe2 69.4(2) . . ?
C40 C39 Fe2 69.8(2) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
Fe2 C39 H39 126.8 . . ?
C39 C40 C36 107.4(4) . . ?
C39 C40 Fe2 69.9(2) . . ?
C36 C40 Fe2 68.5(2) . . ?
C39 C40 H40 126.3 . . ?
C36 C40 H40 126.3 . . ?
Fe2 C40 H40 126.8 . . ?
C46 C41 C42 119.6(4) . . ?
C46 C41 P2 122.8(3) . . ?
C42 C41 P2 117.1(3) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.2(4) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C52 C47 C48 119.6(4) . . ?
C52 C47 P2 120.7(3) . . ?
C48 C47 P2 119.6(4) . . ?
C49 C48 C47 118.5(5) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 C48 121.9(5) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.3(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 120.3(4) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
F1 B1 F2 109.5(5) . . ?
F1 B1 F4 108.3(5) . . ?
F2 B1 F4 112.2(5) . . ?
F1 B1 F3 112.0(5) . . ?
F2 B1 F3 108.9(5) . . ?
F4 B1 F3 106.0(5) . . ?
C2R C1S Cl1S 118.1(15) . . ?
C2S C1S Cl1S 111.4(6) . . ?
C2S C1S H1S1 109.8 . . ?
Cl1S C1S H1S1 109.3 . . ?
C2S C1S H1S2 108.9 . . ?
Cl1S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
C2R C1S H1S3 110.0 . . ?
Cl1S C1S H1S3 108.8 . . ?
C2R C1S H1S4 103.7 . . ?
Cl1S C1S H1S4 108.2 . . ?
H1S3 C1S H1S4 107.5 . . ?
C1S C2S H2SA 112.2 . . ?
C1S C2S H2SB 107.5 . . ?
H2SA C2S H2SB 107.8 . . ?
C1S C2R Cl2S 120(2) . . ?
C1S C2R H2R1 107.3 . . ?
Cl2S C2R H2R1 107.3 . . ?
C1S C2R H2R2 107.3 . . ?
Cl2S C2R H2R2 107.3 . . ?
H2R1 C2R H2R2 106.9 . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.059


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

data_js643_sq
_database_code_depnum_ccdc_archive 'CCDC 2124927'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H72 Ag2 Au4 Fe4 P4, 2(F6 Sb), C2 H4 Cl2, 3.5(C2 H3 N)'
_chemical_formula_sum            'C97 H86.50 Ag2 Au4 Cl2 F12 Fe4 N3.50 P4 Sb2'
_chemical_formula_weight         3194.48

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 '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                   16.6460(8)
_cell_length_b                   18.3325(10)
_cell_length_c                   18.4995(10)
_cell_angle_alpha                110.924(2)
_cell_angle_beta                 110.250(2)
_cell_angle_gamma                95.271(2)
_cell_volume                     4795.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             3022
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.823
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            336904
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22004
_reflns_number_gt                21044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0141P)²+8.7272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22004
_refine_ls_number_parameters     1137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0370
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.62719(2) 0.64776(2) 0.36557(2) 0.01369(2) Uani 1 1 d . . . . .
Ag2 Ag 0.64590(2) 0.66657(2) 0.52451(2) 0.01567(3) Uani 1 1 d . . . . .
Au3 Au 0.66679(2) 0.71894(2) 0.69013(2) 0.01374(2) Uani 1 1 d . . . . .
Au4 Au 0.61143(2) 0.82814(2) 0.38532(2) 0.01421(2) Uani 1 1 d . . . . .
Ag5 Ag 0.65468(2) 0.88390(2) 0.55797(2) 0.01564(3) Uani 1 1 d . . . . .
Au6 Au 0.69566(2) 0.90436(2) 0.72327(2) 0.01353(2) Uani 1 1 d . . . . .
Fe1 Fe 0.42586(2) 0.61321(2) 0.28785(2) 0.01355(6) Uani 1 1 d . . . . .
Fe2 Fe 0.87220(2) 0.76210(2) 0.76522(2) 0.01391(6) Uani 1 1 d . . . . .
Fe3 Fe 0.80169(2) 0.84495(2) 0.39945(2) 0.01511(6) Uani 1 1 d . . . . .
Fe4 Fe 0.50677(2) 0.87910(2) 0.71065(2) 0.01388(6) Uani 1 1 d . . . . .
P1 P 0.47549(4) 0.79017(3) 0.27608(4) 0.01466(11) Uani 1 1 d . . . . .
P2 P 0.82968(4) 0.94685(3) 0.83619(4) 0.01389(11) Uani 1 1 d . . . . .
P3 P 0.72962(4) 0.64196(4) 0.30873(4) 0.01446(11) Uani 1 1 d . . . . .
P4 P 0.56184(4) 0.71766(4) 0.74357(4) 0.01478(11) Uani 1 1 d . . . . .
C1 C 0.52565(14) 0.63294(14) 0.40454(14) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.46837(16) 0.55251(14) 0.36311(15) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.4870 0.5039 0.3475 0.021 Uiso 1 1 calc R U . . .
C3 C 0.38017(16) 0.55749(16) 0.34945(15) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.3302 0.5133 0.3235 0.025 Uiso 1 1 calc R U . . .
C4 C 0.37990(16) 0.64061(16) 0.38151(15) 0.0208(5) Uani 1 1 d . . . . .
H4 H 0.3298 0.6616 0.3817 0.025 Uiso 1 1 calc R U . . .
C5 C 0.46740(15) 0.68637(14) 0.41305(14) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.4852 0.7435 0.4363 0.020 Uiso 1 1 calc R U . . .
C6 C 0.42412(15) 0.68430(14) 0.22447(14) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.46974(15) 0.62349(14) 0.19867(14) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.5288 0.6329 0.2033 0.020 Uiso 1 1 calc R U . . .
C8 C 0.41059(16) 0.54669(14) 0.16498(14) 0.0182(5) Uani 1 1 d . . . . .
H8 H 0.4238 0.4959 0.1444 0.022 Uiso 1 1 calc R U . . .
C9 C 0.32850(16) 0.55936(15) 0.16756(15) 0.0198(5) Uani 1 1 d . . . . .
H9 H 0.2772 0.5183 0.1484 0.024 Uiso 1 1 calc R U . . .
C10 C 0.33598(15) 0.64375(14) 0.20367(15) 0.0178(5) Uani 1 1 d . . . . .
H10 H 0.2906 0.6688 0.2124 0.021 Uiso 1 1 calc R U . . .
C11 C 0.48062(15) 0.81312(14) 0.18946(15) 0.0172(4) Uani 1 1 d . . . . .
C12 C 0.54966(16) 0.87434(15) 0.20581(16) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.5930 0.9043 0.2620 0.024 Uiso 1 1 calc R U . . .
C13 C 0.55514(18) 0.89152(16) 0.14019(18) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.6026 0.9326 0.1514 0.029 Uiso 1 1 calc R U . . .
C14 C 0.49140(19) 0.84873(17) 0.05844(18) 0.0266(6) Uani 1 1 d . . . . .
H14 H 0.4945 0.8617 0.0140 0.032 Uiso 1 1 calc R U . . .
C15 C 0.42309(19) 0.78703(17) 0.04103(17) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.3799 0.7574 -0.0153 0.032 Uiso 1 1 calc R U . . .
C16 C 0.41828(17) 0.76888(16) 0.10644(16) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.3722 0.7260 0.0945 0.026 Uiso 1 1 calc R U . . .
C17 C 0.39440(15) 0.83898(14) 0.30621(15) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.31549(16) 0.83690(15) 0.24451(16) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.3031 0.8088 0.1862 0.025 Uiso 1 1 calc R U . . .
C19 C 0.25510(17) 0.87588(16) 0.26847(17) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.2013 0.8741 0.2265 0.029 Uiso 1 1 calc R U . . .
C20 C 0.27344(17) 0.91748(15) 0.35397(18) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.2323 0.9444 0.3703 0.029 Uiso 1 1 calc R U . . .
C21 C 0.35162(18) 0.91964(16) 0.41527(17) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.3638 0.9479 0.4736 0.029 Uiso 1 1 calc R U . . .
C22 C 0.41237(16) 0.88059(15) 0.39184(16) 0.0200(5) Uani 1 1 d . . . . .
H22 H 0.4660 0.8823 0.4341 0.024 Uiso 1 1 calc R U . . .
C31 C 0.76639(15) 0.70506(14) 0.64588(14) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.81781(15) 0.64939(14) 0.66504(14) 0.0168(4) Uani 1 1 d . . . . .
H32 H 0.7957 0.6011 0.6675 0.020 Uiso 1 1 calc R U . . .
C33 C 0.90623(16) 0.67873(15) 0.67941(15) 0.0206(5) Uani 1 1 d . . . . .
H33 H 0.9531 0.6533 0.6928 0.025 Uiso 1 1 calc R U . . .
C34 C 0.91290(16) 0.75267(16) 0.67031(15) 0.0211(5) Uani 1 1 d . . . . .
H34 H 0.9645 0.7849 0.6758 0.025 Uiso 1 1 calc R U . . .
C35 C 0.82821(15) 0.76942(14) 0.65153(14) 0.0169(4) Uani 1 1 d . . . . .
H35 H 0.8144 0.8160 0.6439 0.020 Uiso 1 1 calc R U . . .
C36 C 0.87938(15) 0.86928(14) 0.85652(14) 0.0155(4) Uani 1 1 d . . . . .
C37 C 0.83558(16) 0.80412(14) 0.86599(14) 0.0171(4) Uani 1 1 d . . . . .
H37 H 0.7775 0.7959 0.8639 0.021 Uiso 1 1 calc R U . . .
C38 C 0.89440(17) 0.75416(14) 0.87895(14) 0.0199(5) Uani 1 1 d . . . . .
H38 H 0.8822 0.7064 0.8865 0.024 Uiso 1 1 calc R U . . .
C39 C 0.97454(16) 0.78767(15) 0.87865(15) 0.0211(5) Uani 1 1 d . . . . .
H39 H 1.0251 0.7662 0.8861 0.025 Uiso 1 1 calc R U . . .
C40 C 0.96625(15) 0.85907(14) 0.86520(14) 0.0180(5) Uani 1 1 d . . . . .
H40 H 1.0102 0.8936 0.8625 0.022 Uiso 1 1 calc R U . . .
C41 C 0.81599(15) 1.00473(14) 0.93232(15) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.7835(2) 1.07298(19) 0.93791(18) 0.0326(6) Uani 1 1 d . . . . .
H42 H 0.7742 1.0914 0.8944 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7648(2) 1.1141(2) 1.0066(2) 0.0430(8) Uani 1 1 d . . . . .
H43 H 0.7437 1.1612 1.0104 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7766(2) 1.0873(2) 1.06966(19) 0.0373(7) Uani 1 1 d . . . . .
H44 H 0.7623 1.1152 1.1160 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8089(2) 1.02008(18) 1.06510(17) 0.0301(6) Uani 1 1 d . . . . .
H45 H 0.8174 1.0017 1.1085 0.036 Uiso 1 1 calc R U . . .
C46 C 0.82916(17) 0.97902(15) 0.99676(16) 0.0221(5) Uani 1 1 d . . . . .
H46 H 0.8522 0.9331 0.9942 0.027 Uiso 1 1 calc R U . . .
C47 C 0.91317(15) 1.01303(14) 0.83029(15) 0.0157(4) Uani 1 1 d . . . . .
C48 C 0.97332(17) 1.07919(16) 0.90204(16) 0.0239(5) Uani 1 1 d . . . . .
H48 H 0.9714 1.0906 0.9556 0.029 Uiso 1 1 calc R U . . .
C49 C 1.03620(19) 1.12841(17) 0.89486(17) 0.0304(6) Uani 1 1 d . . . . .
H49 H 1.0765 1.1740 0.9436 0.036 Uiso 1 1 calc R U . . .
C50 C 1.04046(18) 1.11153(16) 0.81771(18) 0.0266(6) Uani 1 1 d . . . . .
H50 H 1.0842 1.1450 0.8136 0.032 Uiso 1 1 calc R U . . .
C51 C 0.98106(19) 1.04587(17) 0.74627(18) 0.0290(6) Uani 1 1 d . . . . .
H51 H 0.9844 1.0339 0.6932 0.035 Uiso 1 1 calc R U . . .
C52 C 0.91646(18) 0.99737(15) 0.75211(16) 0.0237(5) Uani 1 1 d . . . . .
H52 H 0.8744 0.9534 0.7026 0.028 Uiso 1 1 calc R U . . .
C61 C 0.73753(15) 0.87752(14) 0.48176(14) 0.0151(4) Uani 1 1 d . . . . .
C62 C 0.80093(15) 0.83201(15) 0.50391(14) 0.0177(4) Uani 1 1 d . . . . .
H62 H 0.7875 0.7815 0.5060 0.021 Uiso 1 1 calc R U . . .
C63 C 0.88637(16) 0.87426(17) 0.52210(16) 0.0238(5) Uani 1 1 d . . . . .
H63 H 0.9396 0.8578 0.5398 0.029 Uiso 1 1 calc R U . . .
C64 C 0.87790(17) 0.94550(16) 0.50908(16) 0.0245(5) Uani 1 1 d . . . . .
H64 H 0.9246 0.9848 0.5160 0.029 Uiso 1 1 calc R U . . .
C65 C 0.78798(16) 0.94798(14) 0.48397(15) 0.0191(5) Uani 1 1 d . . . . .
H65 H 0.7644 0.9891 0.4707 0.023 Uiso 1 1 calc R U . . .
C66 C 0.77313(16) 0.73302(14) 0.30504(15) 0.0166(4) Uani 1 1 d . . . . .
C67 C 0.86392(16) 0.77350(15) 0.33592(16) 0.0201(5) Uani 1 1 d . . . . .
H67 H 0.9137 0.7554 0.3605 0.024 Uiso 1 1 calc R U . . .
C68 C 0.86626(17) 0.84546(15) 0.32324(16) 0.0219(5) Uani 1 1 d . . . . .
H68 H 0.9181 0.8842 0.3387 0.026 Uiso 1 1 calc R U . . .
C69 C 0.77775(18) 0.84986(15) 0.28339(15) 0.0212(5) Uani 1 1 d . . . . .
H69 H 0.7604 0.8919 0.2678 0.025 Uiso 1 1 calc R U . . .
C70 C 0.72002(16) 0.78031(14) 0.27119(15) 0.0180(5) Uani 1 1 d . . . . .
H70 H 0.6573 0.7673 0.2452 0.022 Uiso 1 1 calc R U . . .
C71 C 0.67884(16) 0.56820(14) 0.19902(15) 0.0179(5) Uani 1 1 d . . . . .
C72 C 0.6985(2) 0.58013(16) 0.13616(17) 0.0270(6) Uani 1 1 d . . . . .
H72 H 0.7406 0.6270 0.1500 0.032 Uiso 1 1 calc R U . . .
C73 C 0.6560(2) 0.52273(18) 0.05297(18) 0.0359(7) Uani 1 1 d . . . . .
H73 H 0.6688 0.5310 0.0098 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5959(2) 0.45409(17) 0.03214(17) 0.0330(6) Uani 1 1 d . . . . .
H74 H 0.5677 0.4152 -0.0250 0.040 Uiso 1 1 calc R U . . .
C75 C 0.5764(2) 0.44172(17) 0.09415(19) 0.0328(6) Uani 1 1 d . . . . .
H75 H 0.5352 0.3941 0.0799 0.039 Uiso 1 1 calc R U . . .
C76 C 0.61689(18) 0.49890(16) 0.17715(17) 0.0254(5) Uani 1 1 d . . . . .
H76 H 0.6024 0.4909 0.2196 0.030 Uiso 1 1 calc R U . . .
C77 C 0.82616(15) 0.61035(14) 0.35880(15) 0.0172(4) Uani 1 1 d . . . . .
C78 C 0.85579(17) 0.62642(15) 0.44430(16) 0.0222(5) Uani 1 1 d . . . . .
H78 H 0.8250 0.6532 0.4763 0.027 Uiso 1 1 calc R U . . .
C79 C 0.93064(19) 0.60325(18) 0.48315(18) 0.0303(6) Uani 1 1 d . . . . .
H79 H 0.9514 0.6151 0.5418 0.036 Uiso 1 1 calc R U . . .
C80 C 0.97472(18) 0.56310(18) 0.43662(19) 0.0287(6) Uani 1 1 d . . . . .
H80 H 1.0256 0.5473 0.4632 0.034 Uiso 1 1 calc R U . . .
C81 C 0.94471(19) 0.54596(19) 0.3514(2) 0.0317(6) Uani 1 1 d . . . . .
H81 H 0.9745 0.5175 0.3192 0.038 Uiso 1 1 calc R U . . .
C82 C 0.87119(18) 0.57005(18) 0.31245(18) 0.0274(6) Uani 1 1 d . . . . .
H82 H 0.8516 0.5590 0.2540 0.033 Uiso 1 1 calc R U . . .
C91 C 0.57025(15) 0.88535(14) 0.63168(14) 0.0161(4) Uani 1 1 d . . . . .
C92 C 0.50076(15) 0.81269(14) 0.59325(14) 0.0166(4) Uani 1 1 d . . . . .
H92 H 0.5086 0.7594 0.5754 0.020 Uiso 1 1 calc R U . . .
C93 C 0.41902(16) 0.83309(15) 0.58628(15) 0.0203(5) Uani 1 1 d . . . . .
H93 H 0.3631 0.7962 0.5616 0.024 Uiso 1 1 calc R U . . .
C94 C 0.43552(16) 0.91827(16) 0.62257(16) 0.0212(5) Uani 1 1 d . . . . .
H94 H 0.3926 0.9484 0.6271 0.025 Uiso 1 1 calc R U . . .
C95 C 0.52707(16) 0.95073(14) 0.65090(15) 0.0181(5) Uani 1 1 d . . . . .
H95 H 0.5557 1.0065 0.6782 0.022 Uiso 1 1 calc R U . . .
C96 C 0.52757(15) 0.80941(14) 0.77651(15) 0.0156(4) Uani 1 1 d . . . . .
C97 C 0.43989(16) 0.82138(15) 0.75630(15) 0.0182(5) Uani 1 1 d . . . . .
H97 H 0.3864 0.7804 0.7235 0.022 Uiso 1 1 calc R U . . .
C98 C 0.44737(16) 0.90554(15) 0.79418(16) 0.0204(5) Uani 1 1 d . . . . .
H98 H 0.3995 0.9306 0.7903 0.024 Uiso 1 1 calc R U . . .
C99 C 0.53850(16) 0.94602(15) 0.83878(15) 0.0193(5) Uani 1 1 d . . . . .
H99 H 0.5619 1.0026 0.8697 0.023 Uiso 1 1 calc R U . . .
C100 C 0.58847(16) 0.88716(14) 0.82907(15) 0.0172(4) Uani 1 1 d . . . . .
H100 H 0.6511 0.8974 0.8531 0.021 Uiso 1 1 calc R U . . .
C101 C 0.60615(16) 0.70192(14) 0.84035(15) 0.0181(5) Uani 1 1 d . . . . .
C102 C 0.58270(19) 0.73870(18) 0.90783(18) 0.0280(6) Uani 1 1 d . . . . .
H102 H 0.5371 0.7665 0.9011 0.034 Uiso 1 1 calc R U . . .
C103 C 0.6261(2) 0.73459(19) 0.98472(18) 0.0333(7) Uani 1 1 d . . . . .
H103 H 0.6096 0.7593 1.0303 0.040 Uiso 1 1 calc R U . . .
C104 C 0.69321(19) 0.69480(16) 0.99550(17) 0.0258(5) Uani 1 1 d . . . . .
H104 H 0.7238 0.6934 1.0487 0.031 Uiso 1 1 calc R U . . .
C105 C 0.71549(17) 0.65702(15) 0.92815(16) 0.0211(5) Uani 1 1 d . . . . .
H105 H 0.7607 0.6288 0.9349 0.025 Uiso 1 1 calc R U . . .
C106 C 0.67199(16) 0.66027(14) 0.85110(15) 0.0182(5) Uani 1 1 d . . . . .
H106 H 0.6872 0.6338 0.8051 0.022 Uiso 1 1 calc R U . . .
C107 C 0.45969(16) 0.64051(14) 0.67108(16) 0.0180(5) Uani 1 1 d . . . . .
C108 C 0.44235(17) 0.60267(15) 0.58528(16) 0.0211(5) Uani 1 1 d . . . . .
H108 H 0.4842 0.6163 0.5651 0.025 Uiso 1 1 calc R U . . .
C109 C 0.36341(19) 0.54471(16) 0.52908(18) 0.0283(6) Uani 1 1 d . . . . .
H109 H 0.3517 0.5189 0.4706 0.034 Uiso 1 1 calc R U . . .
C110 C 0.30223(18) 0.52463(16) 0.55787(18) 0.0287(6) Uani 1 1 d . . . . .
H110 H 0.2484 0.4853 0.5193 0.034 Uiso 1 1 calc R U . . .
C111 C 0.31941(18) 0.56210(16) 0.64362(19) 0.0282(6) Uani 1 1 d . . . . .
H111 H 0.2774 0.5480 0.6635 0.034 Uiso 1 1 calc R U . . .
C112 C 0.39769(17) 0.61993(15) 0.70014(17) 0.0227(5) Uani 1 1 d . . . . .
H112 H 0.4091 0.6455 0.7585 0.027 Uiso 1 1 calc R U . . .
Sb1 Sb 0.09260(2) 0.49424(2) 0.19208(2) 0.02226(4) Uani 1 1 d . . . . .
F1 F 0.11032(15) 0.49318(14) 0.29706(13) 0.0504(5) Uani 1 1 d . . . . .
F2 F 0.18405(11) 0.44170(10) 0.18939(12) 0.0336(4) Uani 1 1 d . . . . .
F3 F 0.17385(12) 0.59425(10) 0.24631(14) 0.0430(5) Uani 1 1 d . . . . .
F4 F 0.00256(11) 0.54759(11) 0.19735(12) 0.0369(4) Uani 1 1 d . . . . .
F5 F 0.01105(13) 0.39463(11) 0.13848(17) 0.0610(7) Uani 1 1 d . . . . .
F6 F 0.07631(19) 0.49393(15) 0.08774(14) 0.0643(7) Uani 1 1 d . . . . .
Sb2 Sb 0.83432(2) 1.10172(2) 0.33540(2) 0.02651(4) Uani 1 1 d . . . . .
F7 F 0.76910(15) 1.08564(18) 0.39481(18) 0.0690(7) Uani 1 1 d . . . . .
F8 F 0.90218(11) 1.03394(11) 0.36758(13) 0.0399(4) Uani 1 1 d . . . . .
F9 F 0.91612(14) 1.19018(12) 0.43090(13) 0.0509(5) Uani 1 1 d . . . . .
F10 F 0.76517(14) 1.16842(14) 0.30378(19) 0.0701(8) Uani 1 1 d . . . . .
F11 F 0.75401(14) 1.01337(13) 0.23850(15) 0.0601(6) Uani 1 1 d . . . . .
F12 F 0.89930(14) 1.11639(14) 0.27463(13) 0.0527(5) Uani 1 1 d . . . . .
C1S C 0.1248(2) 0.70116(19) 0.4151(2) 0.0360(7) Uani 1 1 d . . . . .
H1S1 H 0.0893 0.6573 0.3583 0.043 Uiso 1 1 calc R U . . .
H1S2 H 0.0847 0.7190 0.4431 0.043 Uiso 1 1 calc R U . . .
C2S C 0.1702(2) 0.7696(2) 0.4069(3) 0.0467(8) Uani 1 1 d . . . . .
H2S1 H 0.2085 0.7514 0.3768 0.056 Uiso 1 1 calc R U . . .
H2S2 H 0.2075 0.8128 0.4637 0.056 Uiso 1 1 calc R U . . .
Cl1S Cl 0.20664(5) 0.66560(5) 0.47687(6) 0.04340(18) Uani 1 1 d . . . . .
Cl2S Cl 0.08633(6) 0.80711(7) 0.34780(8) 0.0589(3) Uani 1 1 d . . . . .
N1S N -0.1834(3) 0.2778(3) -0.0365(3) 0.0742(12) Uani 1 1 d . . . . .
C3S C -0.1771(3) 0.3440(4) -0.0071(3) 0.0768(15) Uani 1 1 d . . . . .
C4S C -0.1659(4) 0.4341(4) 0.0253(4) 0.097(2) Uani 1 1 d . . . . .
H4S1 H -0.1120 0.4590 0.0240 0.146 Uiso 1 1 calc R U . . .
H4S2 H -0.1615 0.4558 0.0836 0.146 Uiso 1 1 calc R U . . .
H4S3 H -0.2170 0.4460 -0.0108 0.146 Uiso 1 1 calc R U . . .
N2S N -0.1210(2) 0.6625(3) 0.1169(3) 0.0737(13) Uani 1 1 d . . . . .
C5S C -0.0599(3) 0.6669(2) 0.1094(3) 0.0559(10) Uani 1 1 d . . . . .
C6S C 0.0277(3) 0.6778(3) 0.1092(3) 0.0627(11) Uani 1 1 d . . . . .
H6S1 H 0.0718 0.7099 0.1672 0.094 Uiso 1 1 calc R U . . .
H6S2 H 0.0301 0.7057 0.0734 0.094 Uiso 1 1 calc R U . . .
H6S3 H 0.0402 0.6250 0.0869 0.094 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 2.086(2) . ?
Au1 P3 2.2844(6) . ?
Au1 Ag2 2.7356(2) . ?
Au1 Fe1 3.0536(4) . ?
Au1 Au4 3.2403(2) . ?
Ag2 C1 2.243(2) . ?
Ag2 C31 2.248(2) . ?
Ag2 Au3 2.7442(2) . ?
Au3 C31 2.086(2) . ?
Au3 P4 2.2879(6) . ?
Au3 Fe2 3.1107(4) . ?
Au3 Au6 3.1888(2) . ?
Au4 C61 2.077(2) . ?
Au4 P1 2.2867(6) . ?
Au4 Ag5 2.7760(2) . ?
Au4 Fe3 3.0633(4) . ?
Ag5 C91 2.268(2) . ?
Ag5 C61 2.272(2) . ?
Ag5 Au6 2.7652(2) . ?
Au6 C91 2.085(2) . ?
Au6 P2 2.2891(6) . ?
Au6 Fe4 3.0500(4) . ?
Fe1 C10 2.035(2) . ?
Fe1 C5 2.036(2) . ?
Fe1 C6 2.037(2) . ?
Fe1 C9 2.048(2) . ?
Fe1 C4 2.051(2) . ?
Fe1 C3 2.052(2) . ?
Fe1 C2 2.061(2) . ?
Fe1 C8 2.069(2) . ?
Fe1 C7 2.079(2) . ?
Fe1 C1 2.098(2) . ?
Fe2 C35 2.032(2) . ?
Fe2 C40 2.042(2) . ?
Fe2 C36 2.043(2) . ?
Fe2 C34 2.049(2) . ?
Fe2 C39 2.050(2) . ?
Fe2 C33 2.056(2) . ?
Fe2 C38 2.068(2) . ?
Fe2 C32 2.070(2) . ?
Fe2 C37 2.071(2) . ?
Fe2 C31 2.095(2) . ?
Fe3 C62 2.033(2) . ?
Fe3 C67 2.040(2) . ?
Fe3 C66 2.043(2) . ?
Fe3 C63 2.049(2) . ?
Fe3 C68 2.049(2) . ?
Fe3 C64 2.059(3) . ?
Fe3 C65 2.069(2) . ?
Fe3 C69 2.081(2) . ?
Fe3 C70 2.085(2) . ?
Fe3 C61 2.100(2) . ?
Fe4 C96 2.034(2) . ?
Fe4 C97 2.036(2) . ?
Fe4 C92 2.037(2) . ?
Fe4 C93 2.049(2) . ?
Fe4 C98 2.052(2) . ?
Fe4 C94 2.057(2) . ?
Fe4 C95 2.067(2) . ?
Fe4 C99 2.083(2) . ?
Fe4 C100 2.083(2) . ?
Fe4 C91 2.105(2) . ?
P1 C6 1.793(2) . ?
P1 C17 1.822(2) . ?
P1 C11 1.823(2) . ?
P2 C36 1.798(2) . ?
P2 C47 1.818(2) . ?
P2 C41 1.821(2) . ?
P3 C66 1.792(2) . ?
P3 C77 1.817(2) . ?
P3 C71 1.818(2) . ?
P4 C96 1.792(2) . ?
P4 C107 1.821(2) . ?
P4 C101 1.824(2) . ?
C1 C5 1.447(3) . ?
C1 C2 1.449(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.396(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C35 1.441(3) . ?
C31 C32 1.452(3) . ?
C32 C33 1.417(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.424(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.436(3) . ?
C36 C37 1.438(3) . ?
C37 C38 1.419(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.419(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.427(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(3) . ?
C41 C42 1.392(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.392(3) . ?
C47 C48 1.394(3) . ?
C48 C49 1.391(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C62 1.444(3) . ?
C61 C65 1.454(3) . ?
C62 C63 1.420(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.421(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.416(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.433(3) . ?
C66 C70 1.439(3) . ?
C67 C68 1.419(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.426(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.421(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.393(3) . ?
C71 C76 1.394(3) . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.390(3) . ?
C77 C82 1.392(3) . ?
C78 C79 1.395(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.389(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C91 C92 1.445(3) . ?
C91 C95 1.453(3) . ?
C92 C93 1.419(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.418(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.417(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.435(3) . ?
C96 C100 1.438(3) . ?
C97 C98 1.421(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.422(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.421(3) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C106 1.391(3) . ?
C101 C102 1.396(3) . ?
C102 C103 1.388(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.383(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.394(3) . ?
C107 C112 1.398(3) . ?
C108 C109 1.395(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.379(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.393(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.388(4) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
Sb1 F6 1.852(2) . ?
Sb1 F5 1.8656(19) . ?
Sb1 F3 1.8677(17) . ?
Sb1 F1 1.8683(19) . ?
Sb1 F4 1.8746(16) . ?
Sb1 F2 1.8803(15) . ?
Sb2 F10 1.862(2) . ?
Sb2 F7 1.863(2) . ?
Sb2 F9 1.8676(19) . ?
Sb2 F11 1.869(2) . ?
Sb2 F8 1.8696(17) . ?
Sb2 F12 1.8735(19) . ?
C1S C2S 1.486(5) . ?
C1S Cl1S 1.790(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.809(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
N1S C3S 1.115(6) . ?
C3S C4S 1.511(8) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N2S C5S 1.073(5) . ?
C5S C6S 1.454(6) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P3 170.60(7) . . ?
C1 Au1 Ag2 53.42(6) . . ?
P3 Au1 Ag2 130.144(16) . . ?
C1 Au1 Fe1 43.27(6) . . ?
P3 Au1 Fe1 132.717(17) . . ?
Ag2 Au1 Fe1 96.585(8) . . ?
C1 Au1 Au4 91.88(6) . . ?
P3 Au1 Au4 95.886(15) . . ?
Ag2 Au1 Au4 98.065(5) . . ?
Fe1 Au1 Au4 82.238(7) . . ?
C1 Ag2 C31 177.89(8) . . ?
C1 Ag2 Au1 48.29(6) . . ?
C31 Ag2 Au1 131.64(6) . . ?
C1 Ag2 Au3 131.34(6) . . ?
C31 Ag2 Au3 48.15(6) . . ?
Au1 Ag2 Au3 167.897(8) . . ?
C31 Au3 P4 171.17(7) . . ?
C31 Au3 Ag2 53.38(6) . . ?
P4 Au3 Ag2 129.270(16) . . ?
C31 Au3 Fe2 42.05(6) . . ?
P4 Au3 Fe2 135.569(17) . . ?
Ag2 Au3 Fe2 94.990(8) . . ?
C31 Au3 Au6 92.09(6) . . ?
P4 Au3 Au6 95.942(15) . . ?
Ag2 Au3 Au6 94.228(5) . . ?
Fe2 Au3 Au6 82.673(7) . . ?
C61 Au4 P1 171.78(7) . . ?
C61 Au4 Ag5 53.51(6) . . ?
P1 Au4 Ag5 129.056(16) . . ?
C61 Au4 Fe3 43.12(6) . . ?
P1 Au4 Fe3 134.796(17) . . ?
Ag5 Au4 Fe3 96.083(8) . . ?
C61 Au4 Au1 91.28(6) . . ?
P1 Au4 Au1 96.233(15) . . ?
Ag5 Au4 Au1 92.919(5) . . ?
Fe3 Au4 Au1 81.914(7) . . ?
C91 Ag5 C61 177.93(8) . . ?
C91 Ag5 Au6 47.69(6) . . ?
C61 Ag5 Au6 132.75(6) . . ?
C91 Ag5 Au4 131.69(6) . . ?
C61 Ag5 Au4 47.30(6) . . ?
Au6 Ag5 Au4 167.432(8) . . ?
C91 Au6 P2 169.90(7) . . ?
C91 Au6 Ag5 53.55(6) . . ?
P2 Au6 Ag5 130.268(15) . . ?
C91 Au6 Fe4 43.54(6) . . ?
P2 Au6 Fe4 132.080(16) . . ?
Ag5 Au6 Fe4 96.979(8) . . ?
C91 Au6 Au3 92.58(6) . . ?
P2 Au6 Au3 95.833(15) . . ?
Ag5 Au6 Au3 97.822(5) . . ?
Fe4 Au6 Au3 83.297(7) . . ?
C10 Fe1 C5 117.10(10) . . ?
C10 Fe1 C6 41.25(9) . . ?
C5 Fe1 C6 107.98(9) . . ?
C10 Fe1 C9 40.79(9) . . ?
C5 Fe1 C9 150.34(10) . . ?
C6 Fe1 C9 68.88(9) . . ?
C10 Fe1 C4 100.30(10) . . ?
C5 Fe1 C4 40.52(9) . . ?
C6 Fe1 C4 120.99(10) . . ?
C9 Fe1 C4 114.08(10) . . ?
C10 Fe1 C3 117.47(10) . . ?
C5 Fe1 C3 68.38(10) . . ?
C6 Fe1 C3 155.82(10) . . ?
C9 Fe1 C3 101.99(10) . . ?
C4 Fe1 C3 40.66(10) . . ?
C10 Fe1 C2 156.11(9) . . ?
C5 Fe1 C2 68.19(9) . . ?
C6 Fe1 C2 162.52(9) . . ?
C9 Fe1 C2 123.27(10) . . ?
C4 Fe1 C2 67.98(10) . . ?
C3 Fe1 C2 40.35(9) . . ?
C10 Fe1 C8 68.47(10) . . ?
C5 Fe1 C8 168.13(10) . . ?
C6 Fe1 C8 68.69(9) . . ?
C9 Fe1 C8 40.37(10) . . ?
C4 Fe1 C8 151.16(10) . . ?
C3 Fe1 C8 119.51(10) . . ?
C2 Fe1 C8 111.34(10) . . ?
C10 Fe1 C7 68.59(9) . . ?
C5 Fe1 C7 130.03(9) . . ?
C6 Fe1 C7 40.95(9) . . ?
C9 Fe1 C7 67.91(9) . . ?
C4 Fe1 C7 161.31(10) . . ?
C3 Fe1 C7 157.74(10) . . ?
C2 Fe1 C7 127.78(9) . . ?
C8 Fe1 C7 40.22(9) . . ?
C10 Fe1 C1 155.94(9) . . ?
C5 Fe1 C1 40.96(9) . . ?
C6 Fe1 C1 125.21(9) . . ?
C9 Fe1 C1 163.08(10) . . ?
C4 Fe1 C1 68.68(9) . . ?
C3 Fe1 C1 68.72(9) . . ?
C2 Fe1 C1 40.77(9) . . ?
C8 Fe1 C1 130.95(9) . . ?
C7 Fe1 C1 115.28(9) . . ?
C10 Fe1 Au1 134.67(7) . . ?
C5 Fe1 Au1 73.16(7) . . ?
C6 Fe1 Au1 93.57(7) . . ?
C9 Fe1 Au1 135.50(7) . . ?
C4 Fe1 Au1 110.02(7) . . ?
C3 Fe1 Au1 107.41(7) . . ?
C2 Fe1 Au1 68.96(7) . . ?
C8 Fe1 Au1 95.44(7) . . ?
C7 Fe1 Au1 72.38(6) . . ?
C1 Fe1 Au1 42.96(6) . . ?
C35 Fe2 C40 116.36(10) . . ?
C35 Fe2 C36 108.76(9) . . ?
C40 Fe2 C36 41.17(9) . . ?
C35 Fe2 C34 40.74(9) . . ?
C40 Fe2 C34 101.49(10) . . ?
C36 Fe2 C34 123.84(10) . . ?
C35 Fe2 C39 148.81(10) . . ?
C40 Fe2 C39 40.82(10) . . ?
C36 Fe2 C39 68.74(9) . . ?
C34 Fe2 C39 113.08(10) . . ?
C35 Fe2 C33 68.27(10) . . ?
C40 Fe2 C33 120.41(10) . . ?
C36 Fe2 C33 159.42(10) . . ?
C34 Fe2 C33 40.58(10) . . ?
C39 Fe2 C33 102.78(10) . . ?
C35 Fe2 C38 169.91(10) . . ?
C40 Fe2 C38 68.37(10) . . ?
C36 Fe2 C38 68.40(9) . . ?
C34 Fe2 C38 149.05(10) . . ?
C39 Fe2 C38 40.32(10) . . ?
C33 Fe2 C38 117.95(10) . . ?
C35 Fe2 C32 68.18(9) . . ?
C40 Fe2 C32 159.13(9) . . ?
C36 Fe2 C32 159.45(9) . . ?
C34 Fe2 C32 68.04(10) . . ?
C39 Fe2 C32 124.92(10) . . ?
C33 Fe2 C32 40.18(9) . . ?
C38 Fe2 C32 110.84(10) . . ?
C35 Fe2 C37 131.59(10) . . ?
C40 Fe2 C37 68.64(9) . . ?
C36 Fe2 C37 40.90(9) . . ?
C34 Fe2 C37 164.36(10) . . ?
C39 Fe2 C37 67.93(10) . . ?
C33 Fe2 C37 154.88(10) . . ?
C38 Fe2 C37 40.11(9) . . ?
C32 Fe2 C37 125.16(9) . . ?
C35 Fe2 C31 40.83(9) . . ?
C40 Fe2 C31 154.02(9) . . ?
C36 Fe2 C31 123.51(9) . . ?
C34 Fe2 C31 68.75(9) . . ?
C39 Fe2 C31 165.06(10) . . ?
C33 Fe2 C31 68.49(9) . . ?
C38 Fe2 C31 131.94(10) . . ?
C32 Fe2 C31 40.81(9) . . ?
C37 Fe2 C31 114.62(9) . . ?
C35 Fe2 Au3 72.14(7) . . ?
C40 Fe2 Au3 132.74(7) . . ?
C36 Fe2 Au3 91.58(7) . . ?
C34 Fe2 Au3 109.04(7) . . ?
C39 Fe2 Au3 137.64(8) . . ?
C33 Fe2 Au3 106.11(7) . . ?
C38 Fe2 Au3 98.04(7) . . ?
C32 Fe2 Au3 67.99(6) . . ?
C37 Fe2 Au3 72.80(7) . . ?
C31 Fe2 Au3 41.82(6) . . ?
C62 Fe3 C67 116.42(10) . . ?
C62 Fe3 C66 108.47(10) . . ?
C67 Fe3 C66 41.10(9) . . ?
C62 Fe3 C63 40.70(10) . . ?
C67 Fe3 C63 100.26(10) . . ?
C66 Fe3 C63 122.07(10) . . ?
C62 Fe3 C68 148.90(10) . . ?
C67 Fe3 C68 40.62(10) . . ?
C66 Fe3 C68 68.63(10) . . ?
C63 Fe3 C68 112.79(11) . . ?
C62 Fe3 C64 68.19(10) . . ?
C67 Fe3 C64 118.36(10) . . ?
C66 Fe3 C64 156.99(10) . . ?
C63 Fe3 C64 40.46(11) . . ?
C68 Fe3 C64 101.98(10) . . ?
C62 Fe3 C65 68.20(10) . . ?
C67 Fe3 C65 156.96(10) . . ?
C66 Fe3 C65 161.79(10) . . ?
C63 Fe3 C65 67.93(10) . . ?
C68 Fe3 C65 123.92(10) . . ?
C64 Fe3 C65 40.12(10) . . ?
C62 Fe3 C69 169.57(10) . . ?
C67 Fe3 C69 68.19(10) . . ?
C66 Fe3 C69 68.29(9) . . ?
C63 Fe3 C69 149.59(10) . . ?
C68 Fe3 C69 40.38(10) . . ?
C64 Fe3 C69 118.84(10) . . ?
C65 Fe3 C69 111.55(10) . . ?
C62 Fe3 C70 131.38(10) . . ?
C67 Fe3 C70 68.30(10) . . ?
C66 Fe3 C70 40.79(9) . . ?
C63 Fe3 C70 162.55(10) . . ?
C68 Fe3 C70 67.69(10) . . ?
C64 Fe3 C70 156.52(10) . . ?
C65 Fe3 C70 127.35(10) . . ?
C69 Fe3 C70 39.90(9) . . ?
C62 Fe3 C61 40.85(9) . . ?
C67 Fe3 C61 154.93(10) . . ?
C66 Fe3 C61 124.97(9) . . ?
C63 Fe3 C61 68.67(9) . . ?
C68 Fe3 C61 164.14(10) . . ?
C64 Fe3 C61 68.40(9) . . ?
C65 Fe3 C61 40.82(9) . . ?
C69 Fe3 C61 132.19(10) . . ?
C70 Fe3 C61 116.02(9) . . ?
C62 Fe3 Au4 72.75(7) . . ?
C67 Fe3 Au4 134.33(7) . . ?
C66 Fe3 Au4 93.27(7) . . ?
C63 Fe3 Au4 109.66(7) . . ?
C68 Fe3 Au4 137.22(8) . . ?
C64 Fe3 Au4 106.68(7) . . ?
C65 Fe3 Au4 68.56(7) . . ?
C69 Fe3 Au4 97.27(7) . . ?
C70 Fe3 Au4 73.51(7) . . ?
C61 Fe3 Au4 42.54(6) . . ?
C96 Fe4 C97 41.28(9) . . ?
C96 Fe4 C92 107.67(9) . . ?
C97 Fe4 C92 116.19(10) . . ?
C96 Fe4 C93 121.32(10) . . ?
C97 Fe4 C93 100.04(10) . . ?
C92 Fe4 C93 40.65(9) . . ?
C96 Fe4 C98 68.71(9) . . ?
C97 Fe4 C98 40.67(10) . . ?
C92 Fe4 C98 149.35(10) . . ?
C93 Fe4 C98 113.45(10) . . ?
C96 Fe4 C94 156.45(10) . . ?
C97 Fe4 C94 118.07(10) . . ?
C92 Fe4 C94 68.17(10) . . ?
C93 Fe4 C94 40.39(10) . . ?
C98 Fe4 C94 102.54(10) . . ?
C96 Fe4 C95 161.81(9) . . ?
C97 Fe4 C95 156.86(9) . . ?
C92 Fe4 C95 68.08(9) . . ?
C93 Fe4 C95 67.80(10) . . ?
C98 Fe4 C95 124.35(10) . . ?
C94 Fe4 C95 40.20(9) . . ?
C96 Fe4 C99 68.29(9) . . ?
C97 Fe4 C99 68.17(10) . . ?
C92 Fe4 C99 168.86(10) . . ?
C93 Fe4 C99 150.44(10) . . ?
C98 Fe4 C99 40.22(10) . . ?
C94 Fe4 C99 119.83(10) . . ?
C95 Fe4 C99 112.31(10) . . ?
C96 Fe4 C100 40.85(9) . . ?
C97 Fe4 C100 68.47(9) . . ?
C92 Fe4 C100 130.50(9) . . ?
C93 Fe4 C100 161.74(10) . . ?
C98 Fe4 C100 67.64(10) . . ?
C94 Fe4 C100 157.51(10) . . ?
C95 Fe4 C100 127.83(10) . . ?
C99 Fe4 C100 39.87(9) . . ?
C96 Fe4 C91 124.54(9) . . ?
C97 Fe4 C91 154.75(10) . . ?
C92 Fe4 C91 40.81(9) . . ?
C93 Fe4 C91 68.58(9) . . ?
C98 Fe4 C91 164.34(10) . . ?
C94 Fe4 C91 68.46(9) . . ?
C95 Fe4 C91 40.74(9) . . ?
C99 Fe4 C91 132.20(10) . . ?
C100 Fe4 C91 115.70(9) . . ?
C96 Fe4 Au6 92.89(6) . . ?
C97 Fe4 Au6 134.10(7) . . ?
C92 Fe4 Au6 73.13(7) . . ?
C93 Fe4 Au6 110.04(7) . . ?
C98 Fe4 Au6 136.23(7) . . ?
C94 Fe4 Au6 107.20(7) . . ?
C95 Fe4 Au6 68.92(6) . . ?
C99 Fe4 Au6 96.42(7) . . ?
C100 Fe4 Au6 72.73(6) . . ?
C91 Fe4 Au6 43.02(6) . . ?
C6 P1 C17 105.52(11) . . ?
C6 P1 C11 102.81(11) . . ?
C17 P1 C11 106.15(11) . . ?
C6 P1 Au4 115.62(8) . . ?
C17 P1 Au4 113.81(8) . . ?
C11 P1 Au4 111.91(8) . . ?
C36 P2 C47 105.90(11) . . ?
C36 P2 C41 105.19(11) . . ?
C47 P2 C41 106.25(11) . . ?
C36 P2 Au6 116.31(8) . . ?
C47 P2 Au6 113.72(8) . . ?
C41 P2 Au6 108.71(8) . . ?
C66 P3 C77 104.87(11) . . ?
C66 P3 C71 105.04(11) . . ?
C77 P3 C71 105.33(11) . . ?
C66 P3 Au1 116.14(8) . . ?
C77 P3 Au1 115.55(8) . . ?
C71 P3 Au1 108.91(8) . . ?
C96 P4 C107 104.74(11) . . ?
C96 P4 C101 103.43(11) . . ?
C107 P4 C101 108.14(11) . . ?
C96 P4 Au3 116.09(8) . . ?
C107 P4 Au3 114.18(8) . . ?
C101 P4 Au3 109.47(8) . . ?
C5 C1 C2 104.92(19) . . ?
C5 C1 Au1 124.54(16) . . ?
C2 C1 Au1 115.53(16) . . ?
C5 C1 Fe1 67.22(12) . . ?
C2 C1 Fe1 68.25(13) . . ?
Au1 C1 Fe1 93.77(9) . . ?
C5 C1 Ag2 113.37(15) . . ?
C2 C1 Ag2 119.34(16) . . ?
Au1 C1 Ag2 78.29(7) . . ?
Fe1 C1 Ag2 170.76(12) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 Fe1 69.47(14) . . ?
C1 C2 Fe1 70.98(13) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Fe1 70.18(13) . . ?
C4 C3 Fe1 69.65(14) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 125.7 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 69.16(13) . . ?
C3 C4 Fe1 69.70(14) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 109.7(2) . . ?
C4 C5 Fe1 70.32(14) . . ?
C1 C5 Fe1 71.82(13) . . ?
C4 C5 H5 125.2 . . ?
C1 C5 H5 125.2 . . ?
Fe1 C5 H5 124.3 . . ?
C10 C6 C7 107.5(2) . . ?
C10 C6 P1 129.20(18) . . ?
C7 C6 P1 123.26(17) . . ?
C10 C6 Fe1 69.30(13) . . ?
C7 C6 Fe1 71.09(13) . . ?
P1 C6 Fe1 123.44(12) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 69.53(13) . . ?
C6 C7 Fe1 67.96(13) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 128.0 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 69.00(13) . . ?
C7 C8 Fe1 70.25(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 Fe1 70.62(13) . . ?
C10 C9 Fe1 69.12(13) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 107.9(2) . . ?
C9 C10 Fe1 70.09(13) . . ?
C6 C10 Fe1 69.44(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 P1 121.12(19) . . ?
C12 C11 P1 119.60(18) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 119.7(2) . . ?
C22 C17 P1 119.60(18) . . ?
C18 C17 P1 120.67(19) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C35 C31 C32 105.3(2) . . ?
C35 C31 Au3 125.61(17) . . ?
C32 C31 Au3 116.19(16) . . ?
C35 C31 Fe2 67.24(12) . . ?
C32 C31 Fe2 68.65(13) . . ?
Au3 C31 Fe2 96.13(9) . . ?
C35 C31 Ag2 108.03(15) . . ?
C32 C31 Ag2 122.27(16) . . ?
Au3 C31 Ag2 78.47(8) . . ?
Fe2 C31 Ag2 169.05(12) . . ?
C33 C32 C31 109.0(2) . . ?
C33 C32 Fe2 69.38(14) . . ?
C31 C32 Fe2 70.55(13) . . ?
C33 C32 H32 125.5 . . ?
C31 C32 H32 125.5 . . ?
Fe2 C32 H32 126.2 . . ?
C32 C33 C34 108.4(2) . . ?
C32 C33 Fe2 70.45(13) . . ?
C34 C33 Fe2 69.47(14) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
Fe2 C33 H33 125.9 . . ?
C35 C34 C33 107.5(2) . . ?
C35 C34 Fe2 68.99(13) . . ?
C33 C34 Fe2 69.94(14) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe2 C34 H34 126.4 . . ?
C34 C35 C31 109.7(2) . . ?
C34 C35 Fe2 70.27(14) . . ?
C31 C35 Fe2 71.93(13) . . ?
C34 C35 H35 125.1 . . ?
C31 C35 H35 125.1 . . ?
Fe2 C35 H35 124.2 . . ?
C40 C36 C37 107.6(2) . . ?
C40 C36 P2 128.26(18) . . ?
C37 C36 P2 124.16(18) . . ?
C40 C36 Fe2 69.36(13) . . ?
C37 C36 Fe2 70.58(13) . . ?
P2 C36 Fe2 124.86(12) . . ?
C38 C37 C36 108.0(2) . . ?
C38 C37 Fe2 69.83(14) . . ?
C36 C37 Fe2 68.52(13) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe2 C37 H37 127.2 . . ?
C39 C38 C37 108.4(2) . . ?
C39 C38 Fe2 69.16(14) . . ?
C37 C38 Fe2 70.06(13) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Fe2 C38 H38 126.6 . . ?
C38 C39 C40 108.4(2) . . ?
C38 C39 Fe2 70.52(14) . . ?
C40 C39 Fe2 69.28(13) . . ?
C38 C39 H39 125.8 . . ?
C40 C39 H39 125.8 . . ?
Fe2 C39 H39 126.0 . . ?
C39 C40 C36 107.6(2) . . ?
C39 C40 Fe2 69.90(14) . . ?
C36 C40 Fe2 69.48(13) . . ?
C39 C40 H40 126.2 . . ?
C36 C40 H40 126.2 . . ?
Fe2 C40 H40 126.0 . . ?
C46 C41 C42 118.9(2) . . ?
C46 C41 P2 122.11(19) . . ?
C42 C41 P2 118.76(19) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.6(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C47 C48 119.5(2) . . ?
C52 C47 P2 119.06(18) . . ?
C48 C47 P2 121.49(18) . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.2(2) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C62 C61 C65 105.1(2) . . ?
C62 C61 Au4 124.86(17) . . ?
C65 C61 Au4 115.53(16) . . ?
C62 C61 Fe3 67.11(12) . . ?
C65 C61 Fe3 68.46(13) . . ?
Au4 C61 Fe3 94.35(9) . . ?
C62 C61 Ag5 107.91(15) . . ?
C65 C61 Ag5 123.78(16) . . ?
Au4 C61 Ag5 79.20(7) . . ?
Fe3 C61 Ag5 167.68(12) . . ?
C63 C62 C61 109.6(2) . . ?
C63 C62 Fe3 70.25(14) . . ?
C61 C62 Fe3 72.05(13) . . ?
C63 C62 H62 125.2 . . ?
C61 C62 H62 125.2 . . ?
Fe3 C62 H62 124.1 . . ?
C62 C63 C64 107.7(2) . . ?
C62 C63 Fe3 69.05(13) . . ?
C64 C63 Fe3 70.13(15) . . ?
C62 C63 H63 126.1 . . ?
C64 C63 H63 126.1 . . ?
Fe3 C63 H63 126.2 . . ?
C65 C64 C63 108.4(2) . . ?
C65 C64 Fe3 70.33(14) . . ?
C63 C64 Fe3 69.40(14) . . ?
C65 C64 H64 125.8 . . ?
C63 C64 H64 125.8 . . ?
Fe3 C64 H64 126.1 . . ?
C64 C65 C61 109.1(2) . . ?
C64 C65 Fe3 69.56(14) . . ?
C61 C65 Fe3 70.72(13) . . ?
C64 C65 H65 125.5 . . ?
C61 C65 H65 125.5 . . ?
Fe3 C65 H65 125.8 . . ?
C67 C66 C70 107.5(2) . . ?
C67 C66 P3 128.06(18) . . ?
C70 C66 P3 124.45(18) . . ?
C67 C66 Fe3 69.35(13) . . ?
C70 C66 Fe3 71.16(13) . . ?
P3 C66 Fe3 123.56(12) . . ?
C68 C67 C66 107.9(2) . . ?
C68 C67 Fe3 70.03(14) . . ?
C66 C67 Fe3 69.55(13) . . ?
C68 C67 H67 126.0 . . ?
C66 C67 H67 126.0 . . ?
Fe3 C67 H67 126.0 . . ?
C67 C68 C69 108.6(2) . . ?
C67 C68 Fe3 69.35(13) . . ?
C69 C68 Fe3 70.99(14) . . ?
C67 C68 H68 125.7 . . ?
C69 C68 H68 125.7 . . ?
Fe3 C68 H68 125.5 . . ?
C70 C69 C68 108.0(2) . . ?
C70 C69 Fe3 70.20(13) . . ?
C68 C69 Fe3 68.63(14) . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
Fe3 C69 H69 126.7 . . ?
C69 C70 C66 108.1(2) . . ?
C69 C70 Fe3 69.90(14) . . ?
C66 C70 Fe3 68.05(13) . . ?
C69 C70 H70 126.0 . . ?
C66 C70 H70 126.0 . . ?
Fe3 C70 H70 127.6 . . ?
C72 C71 C76 119.3(2) . . ?
C72 C71 P3 121.75(19) . . ?
C76 C71 P3 118.89(18) . . ?
C73 C72 C71 119.3(3) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 121.0(3) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C73 C74 C75 120.0(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 120.5(2) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C78 C77 C82 119.3(2) . . ?
C78 C77 P3 119.98(18) . . ?
C82 C77 P3 120.70(19) . . ?
C77 C78 C79 120.1(2) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.2(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 119.9(2) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.4(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C77 120.1(3) . . ?
C81 C82 H82 119.9 . . ?
C77 C82 H82 119.9 . . ?
C92 C91 C95 104.9(2) . . ?
C92 C91 Au6 124.45(16) . . ?
C95 C91 Au6 115.25(16) . . ?
C92 C91 Fe4 67.06(13) . . ?
C95 C91 Fe4 68.25(13) . . ?
Au6 C91 Fe4 93.44(9) . . ?
C92 C91 Ag5 113.51(16) . . ?
C95 C91 Ag5 119.22(16) . . ?
Au6 C91 Ag5 78.76(8) . . ?
Fe4 C91 Ag5 170.91(12) . . ?
C93 C92 C91 109.6(2) . . ?
C93 C92 Fe4 70.16(14) . . ?
C91 C92 Fe4 72.13(13) . . ?
C93 C92 H92 125.2 . . ?
C91 C92 H92 125.2 . . ?
Fe4 C92 H92 124.1 . . ?
C94 C93 C92 108.0(2) . . ?
C94 C93 Fe4 70.11(14) . . ?
C92 C93 Fe4 69.19(13) . . ?
C94 C93 H93 126.0 . . ?
C92 C93 H93 126.0 . . ?
Fe4 C93 H93 126.2 . . ?
C95 C94 C93 108.2(2) . . ?
C95 C94 Fe4 70.29(13) . . ?
C93 C94 Fe4 69.51(14) . . ?
C95 C94 H94 125.9 . . ?
C93 C94 H94 125.9 . . ?
Fe4 C94 H94 125.9 . . ?
C94 C95 C91 109.3(2) . . ?
C94 C95 Fe4 69.51(13) . . ?
C91 C95 Fe4 71.01(13) . . ?
C94 C95 H95 125.3 . . ?
C91 C95 H95 125.3 . . ?
Fe4 C95 H95 125.7 . . ?
C97 C96 C100 107.6(2) . . ?
C97 C96 P4 129.12(18) . . ?
C100 C96 P4 123.28(17) . . ?
C97 C96 Fe4 69.43(13) . . ?
C100 C96 Fe4 71.41(13) . . ?
P4 C96 Fe4 123.48(12) . . ?
C98 C97 C96 107.7(2) . . ?
C98 C97 Fe4 70.27(14) . . ?
C96 C97 Fe4 69.29(13) . . ?
C98 C97 H97 126.1 . . ?
C96 C97 H97 126.1 . . ?
Fe4 C97 H97 125.9 . . ?
C97 C98 C99 108.6(2) . . ?
C97 C98 Fe4 69.05(13) . . ?
C99 C98 Fe4 71.07(14) . . ?
C97 C98 H98 125.7 . . ?
C99 C98 H98 125.7 . . ?
Fe4 C98 H98 125.8 . . ?
C100 C99 C98 108.1(2) . . ?
C100 C99 Fe4 70.06(13) . . ?
C98 C99 Fe4 68.71(14) . . ?
C100 C99 H99 125.9 . . ?
C98 C99 H99 125.9 . . ?
Fe4 C99 H99 126.9 . . ?
C99 C100 C96 107.9(2) . . ?
C99 C100 Fe4 70.06(14) . . ?
C96 C100 Fe4 67.73(13) . . ?
C99 C100 H100 126.0 . . ?
C96 C100 H100 126.0 . . ?
Fe4 C100 H100 127.7 . . ?
C106 C101 C102 119.1(2) . . ?
C106 C101 P4 119.36(18) . . ?
C102 C101 P4 121.14(19) . . ?
C103 C102 C101 119.9(2) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.6(2) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 119.6(2) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 120.1(2) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C101 120.7(2) . . ?
C105 C106 H106 119.7 . . ?
C101 C106 H106 119.7 . . ?
C108 C107 C112 119.6(2) . . ?
C108 C107 P4 119.57(18) . . ?
C112 C107 P4 120.79(19) . . ?
C107 C108 C109 119.9(2) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C110 C109 C108 120.4(3) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C109 C110 C111 119.9(3) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.2(2) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C111 C112 C107 120.0(2) . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
F6 Sb1 F5 90.24(12) . . ?
F6 Sb1 F3 90.06(11) . . ?
F5 Sb1 F3 179.57(11) . . ?
F6 Sb1 F1 178.93(9) . . ?
F5 Sb1 F1 89.51(12) . . ?
F3 Sb1 F1 90.19(10) . . ?
F6 Sb1 F4 91.35(10) . . ?
F5 Sb1 F4 90.59(8) . . ?
F3 Sb1 F4 89.10(8) . . ?
F1 Sb1 F4 89.69(8) . . ?
F6 Sb1 F2 89.77(10) . . ?
F5 Sb1 F2 89.96(8) . . ?
F3 Sb1 F2 90.34(7) . . ?
F1 Sb1 F2 89.19(8) . . ?
F4 Sb1 F2 178.75(8) . . ?
F10 Sb2 F7 89.77(12) . . ?
F10 Sb2 F9 90.86(10) . . ?
F7 Sb2 F9 91.99(12) . . ?
F10 Sb2 F11 89.26(11) . . ?
F7 Sb2 F11 89.29(12) . . ?
F9 Sb2 F11 178.71(11) . . ?
F10 Sb2 F8 178.97(10) . . ?
F7 Sb2 F8 89.25(10) . . ?
F9 Sb2 F8 89.51(9) . . ?
F11 Sb2 F8 90.39(9) . . ?
F10 Sb2 F12 90.55(12) . . ?
F7 Sb2 F12 179.21(12) . . ?
F9 Sb2 F12 88.72(10) . . ?
F11 Sb2 F12 89.99(10) . . ?
F8 Sb2 F12 90.42(10) . . ?
C2S C1S Cl1S 108.7(2) . . ?
C2S C1S H1S1 110.0 . . ?
Cl1S C1S H1S1 110.0 . . ?
C2S C1S H1S2 110.0 . . ?
Cl1S C1S H1S2 110.0 . . ?
H1S1 C1S H1S2 108.3 . . ?
C1S C2S Cl2S 107.9(2) . . ?
C1S C2S H2S1 110.1 . . ?
Cl2S C2S H2S1 110.1 . . ?
C1S C2S H2S2 110.1 . . ?
Cl2S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
N1S C3S C4S 173.9(7) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N2S C5S C6S 173.7(6) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

_refine_diff_density_max         2.523
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_js592
_database_code_depnum_ccdc_archive 'CCDC 2124928'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H72 Au4 Cu4 Fe4 O P4, 2(B F4), 3(C H2 Cl2)'
_chemical_formula_sum            'C91 H78 Au4 B2 Cl6 Cu4 F8 Fe4 O P4'
_chemical_formula_weight         2963.16

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   19.4460(7)
_cell_length_b                   17.9881(6)
_cell_length_c                   26.4218(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.1810(10)
_cell_angle_gamma                90
_cell_volume                     8998.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.354
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            221386
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_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         1.858
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20630
_reflns_number_gt                19570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+18.4220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20630
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0371
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.70228(9) 0.40385(9) 0.35195(7) 0.0145(3) Uani 1 1 d . . . . .
Au1 Au 0.65697(2) 0.50493(2) 0.23835(2) 0.01416(2) Uani 1 1 d . . . . .
Au2 Au 0.57167(2) 0.29067(2) 0.26884(2) 0.01321(2) Uani 1 1 d . . . . .
Au3 Au 0.87536(2) 0.33438(2) 0.43685(2) 0.01383(2) Uani 1 1 d . . . . .
Au4 Au 0.68400(2) 0.42506(2) 0.47907(2) 0.01346(2) Uani 1 1 d . . . . .
Cu1 Cu 0.61700(2) 0.45246(2) 0.31685(2) 0.01352(6) Uani 1 1 d . . . . .
Cu2 Cu 0.69342(2) 0.35067(2) 0.28837(2) 0.01353(6) Uani 1 1 d . . . . .
Cu3 Cu 0.78534(2) 0.43831(2) 0.39893(2) 0.01349(6) Uani 1 1 d . . . . .
Cu4 Cu 0.69680(2) 0.33711(2) 0.40613(2) 0.01359(6) Uani 1 1 d . . . . .
Fe1 Fe 0.48426(2) 0.49194(2) 0.30355(2) 0.01214(7) Uani 1 1 d . . . . .
P1 P 0.47116(3) 0.29879(3) 0.29938(2) 0.01250(12) Uani 1 1 d . . . . .
C1 C 0.56117(13) 0.52117(13) 0.26152(10) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.49745(14) 0.49213(15) 0.22808(10) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.495124 0.449459 0.206564 0.021 Uiso 1 1 calc R U . . .
C3 C 0.43929(14) 0.53661(16) 0.23218(11) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.391789 0.529579 0.213663 0.027 Uiso 1 1 calc R U . . .
C4 C 0.46426(15) 0.59399(15) 0.26899(11) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.436209 0.631724 0.279415 0.027 Uiso 1 1 calc R U . . .
C5 C 0.53814(14) 0.58503(14) 0.28736(10) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.567859 0.615667 0.312448 0.021 Uiso 1 1 calc R U . . .
C6 C 0.46229(13) 0.38806(13) 0.32751(9) 0.0136(5) Uani 1 1 d . . . . .
C7 C 0.40105(13) 0.43443(14) 0.31986(10) 0.0156(5) Uani 1 1 d . . . . .
H7 H 0.357028 0.425099 0.296427 0.019 Uiso 1 1 calc R U . . .
C8 C 0.41743(14) 0.49683(14) 0.35336(10) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.386275 0.536571 0.356025 0.021 Uiso 1 1 calc R U . . .
C9 C 0.48839(15) 0.48972(14) 0.38224(10) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.512848 0.523933 0.407390 0.022 Uiso 1 1 calc R U . . .
C10 C 0.51642(14) 0.42235(13) 0.36691(9) 0.0142(5) Uani 1 1 d . . . . .
H10 H 0.562602 0.403433 0.380295 0.017 Uiso 1 1 calc R U . . .
C11 C 0.46318(13) 0.23488(13) 0.35080(9) 0.0137(5) Uani 1 1 d . . . . .
C12 C 0.43868(14) 0.25829(14) 0.39401(10) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.422751 0.307941 0.395791 0.020 Uiso 1 1 calc R U . . .
C13 C 0.43760(14) 0.20910(15) 0.43431(10) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.420827 0.225041 0.463604 0.023 Uiso 1 1 calc R U . . .
C14 C 0.46106(15) 0.13655(15) 0.43176(11) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.461580 0.103357 0.459816 0.026 Uiso 1 1 calc R U . . .
C15 C 0.48370(15) 0.11239(15) 0.38853(11) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.498590 0.062385 0.386550 0.026 Uiso 1 1 calc R U . . .
C16 C 0.48459(14) 0.16147(14) 0.34798(10) 0.0181(5) Uani 1 1 d . . . . .
H16 H 0.499876 0.144790 0.318238 0.022 Uiso 1 1 calc R U . . .
C17 C 0.39238(14) 0.28862(14) 0.24821(10) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.39478(16) 0.31147(16) 0.19830(11) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.437988 0.328222 0.191266 0.030 Uiso 1 1 calc R U . . .
C19 C 0.33375(17) 0.30971(18) 0.15875(12) 0.0310(7) Uani 1 1 d . . . . .
H19 H 0.335247 0.325246 0.124652 0.037 Uiso 1 1 calc R U . . .
C20 C 0.27128(17) 0.28548(16) 0.16905(12) 0.0290(7) Uani 1 1 d . . . . .
H20 H 0.229390 0.285985 0.142231 0.035 Uiso 1 1 calc R U . . .
C21 C 0.26887(16) 0.26026(19) 0.21832(12) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.225887 0.242137 0.224954 0.038 Uiso 1 1 calc R U . . .
C22 C 0.32948(15) 0.26174(17) 0.25760(11) 0.0254(6) Uani 1 1 d . . . . .
H22 H 0.328127 0.244237 0.291282 0.030 Uiso 1 1 calc R U . . .
Fe2 Fe 0.75725(2) 0.30559(2) 0.21911(2) 0.01451(7) Uani 1 1 d . . . . .
P2 P 0.75245(3) 0.49325(4) 0.20254(2) 0.01414(12) Uani 1 1 d . . . . .
C31 C 0.65633(13) 0.27777(14) 0.23114(10) 0.0150(5) Uani 1 1 d . . . . .
C32 C 0.70230(14) 0.21337(14) 0.23479(10) 0.0168(5) Uani 1 1 d . . . . .
H32 H 0.716038 0.182362 0.264491 0.020 Uiso 1 1 calc R U . . .
C33 C 0.72352(15) 0.20382(15) 0.18735(11) 0.0221(6) Uani 1 1 d . . . . .
H33 H 0.753287 0.165542 0.179753 0.027 Uiso 1 1 calc R U . . .
C34 C 0.69229(15) 0.26177(17) 0.15314(11) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.697567 0.268984 0.118613 0.028 Uiso 1 1 calc R U . . .
C35 C 0.65213(14) 0.30666(15) 0.17937(10) 0.0182(5) Uani 1 1 d . . . . .
H35 H 0.626184 0.349496 0.165175 0.022 Uiso 1 1 calc R U . . .
C36 C 0.80198(13) 0.40912(14) 0.22108(10) 0.0154(5) Uani 1 1 d . . . . .
C37 C 0.81671(13) 0.37796(14) 0.27277(10) 0.0165(5) Uani 1 1 d . . . . .
H37 H 0.803564 0.398692 0.302257 0.020 Uiso 1 1 calc R U . . .
C38 C 0.85472(14) 0.31014(15) 0.27149(11) 0.0215(6) Uani 1 1 d . . . . .
H38 H 0.871398 0.277975 0.300185 0.026 Uiso 1 1 calc R U . . .
C39 C 0.86325(14) 0.29909(15) 0.22031(12) 0.0228(6) Uani 1 1 d . . . . .
H39 H 0.886457 0.258109 0.208783 0.027 Uiso 1 1 calc R U . . .
C40 C 0.83124(14) 0.35969(15) 0.18894(11) 0.0189(5) Uani 1 1 d . . . . .
H40 H 0.829557 0.366224 0.152996 0.023 Uiso 1 1 calc R U . . .
C41 C 0.73098(14) 0.49298(13) 0.13247(10) 0.0151(5) Uani 1 1 d . . . . .
C42 C 0.78431(14) 0.49929(14) 0.10504(10) 0.0175(5) Uani 1 1 d . . . . .
H42 H 0.832331 0.502711 0.123254 0.021 Uiso 1 1 calc R U . . .
C43 C 0.76685(15) 0.50052(15) 0.05130(11) 0.0208(5) Uani 1 1 d . . . . .
H43 H 0.802930 0.504457 0.032513 0.025 Uiso 1 1 calc R U . . .
C44 C 0.69626(16) 0.49599(14) 0.02469(11) 0.0216(6) Uani 1 1 d . . . . .
H44 H 0.684402 0.498192 -0.012202 0.026 Uiso 1 1 calc R U . . .
C45 C 0.64366(15) 0.48837(14) 0.05140(11) 0.0210(6) Uani 1 1 d . . . . .
H45 H 0.595766 0.484099 0.033044 0.025 Uiso 1 1 calc R U . . .
C46 C 0.66100(14) 0.48696(14) 0.10529(10) 0.0184(5) Uani 1 1 d . . . . .
H46 H 0.624743 0.481828 0.123816 0.022 Uiso 1 1 calc R U . . .
C47 C 0.81526(13) 0.56915(14) 0.22186(10) 0.0156(5) Uani 1 1 d . . . . .
C48 C 0.86400(15) 0.56554(16) 0.26960(11) 0.0222(6) Uani 1 1 d . . . . .
H48 H 0.866141 0.522265 0.290514 0.027 Uiso 1 1 calc R U . . .
C49 C 0.90932(15) 0.62438(17) 0.28682(12) 0.0259(6) Uani 1 1 d . . . . .
H49 H 0.942082 0.621442 0.319476 0.031 Uiso 1 1 calc R U . . .
C50 C 0.90682(15) 0.68756(16) 0.25635(12) 0.0253(6) Uani 1 1 d . . . . .
H50 H 0.938425 0.727604 0.267725 0.030 Uiso 1 1 calc R U . . .
C51 C 0.85783(16) 0.69193(15) 0.20909(12) 0.0241(6) Uani 1 1 d . . . . .
H51 H 0.855819 0.735349 0.188331 0.029 Uiso 1 1 calc R U . . .
C52 C 0.81181(14) 0.63354(15) 0.19191(11) 0.0198(5) Uani 1 1 d . . . . .
H52 H 0.777997 0.637375 0.159801 0.024 Uiso 1 1 calc R U . . .
Fe3 Fe 0.83950(2) 0.56033(2) 0.44447(2) 0.01347(7) Uani 1 1 d . . . . .
P3 P 0.69007(3) 0.55050(3) 0.49262(3) 0.01364(12) Uani 1 1 d . . . . .
C61 C 0.88007(13) 0.45099(13) 0.44632(10) 0.0138(5) Uani 1 1 d . . . . .
C62 C 0.92195(13) 0.50347(14) 0.42453(11) 0.0180(5) Uani 1 1 d . . . . .
H62 H 0.930745 0.500598 0.390661 0.022 Uiso 1 1 calc R U . . .
C63 C 0.94777(14) 0.55972(15) 0.46153(12) 0.0227(6) Uani 1 1 d . . . . .
H63 H 0.976716 0.600481 0.456783 0.027 Uiso 1 1 calc R U . . .
C64 C 0.92284(14) 0.54452(15) 0.50683(11) 0.0219(6) Uani 1 1 d . . . . .
H64 H 0.932486 0.573155 0.537858 0.026 Uiso 1 1 calc R U . . .
C65 C 0.88114(14) 0.47939(14) 0.49788(10) 0.0174(5) Uani 1 1 d . . . . .
H65 H 0.857472 0.457583 0.521922 0.021 Uiso 1 1 calc R U . . .
C66 C 0.74365(13) 0.59467(13) 0.45436(10) 0.0148(5) Uani 1 1 d . . . . .
C67 C 0.73887(14) 0.57911(14) 0.40035(10) 0.0167(5) Uani 1 1 d . . . . .
H67 H 0.708114 0.544012 0.379817 0.020 Uiso 1 1 calc R U . . .
C68 C 0.78799(15) 0.62519(14) 0.38300(11) 0.0209(6) Uani 1 1 d . . . . .
H68 H 0.795993 0.626210 0.348851 0.025 Uiso 1 1 calc R U . . .
C69 C 0.82318(15) 0.66957(14) 0.42554(11) 0.0210(6) Uani 1 1 d . . . . .
H69 H 0.858936 0.705245 0.424710 0.025 Uiso 1 1 calc R U . . .
C70 C 0.79582(14) 0.65157(14) 0.46963(11) 0.0187(5) Uani 1 1 d . . . . .
H70 H 0.809674 0.673380 0.503157 0.022 Uiso 1 1 calc R U . . .
C71 C 0.60660(13) 0.60061(13) 0.47582(10) 0.0153(5) Uani 1 1 d . . . . .
C72 C 0.59256(14) 0.65387(14) 0.43656(11) 0.0186(5) Uani 1 1 d . . . . .
H72 H 0.627873 0.666713 0.418492 0.022 Uiso 1 1 calc R U . . .
C73 C 0.52641(15) 0.68847(15) 0.42374(11) 0.0222(6) Uani 1 1 d . . . . .
H73 H 0.516777 0.724840 0.396980 0.027 Uiso 1 1 calc R U . . .
C74 C 0.47496(15) 0.66958(15) 0.45016(11) 0.0233(6) Uani 1 1 d . . . . .
H74 H 0.429721 0.692316 0.441103 0.028 Uiso 1 1 calc R U . . .
C75 C 0.48968(14) 0.61734(15) 0.48992(11) 0.0212(6) Uani 1 1 d . . . . .
H75 H 0.454701 0.605232 0.508470 0.025 Uiso 1 1 calc R U . . .
C76 C 0.55487(14) 0.58288(14) 0.50264(10) 0.0179(5) Uani 1 1 d . . . . .
H76 H 0.564423 0.547028 0.529739 0.022 Uiso 1 1 calc R U . . .
C77 C 0.72603(14) 0.57599(15) 0.55983(10) 0.0177(5) Uani 1 1 d . . . . .
C78 C 0.71404(14) 0.64669(15) 0.57726(11) 0.0210(5) Uani 1 1 d . . . . .
H78 H 0.687882 0.682058 0.553855 0.025 Uiso 1 1 calc R U . . .
C79 C 0.74049(15) 0.66539(17) 0.62905(12) 0.0261(6) Uani 1 1 d . . . . .
H79 H 0.732478 0.713721 0.641012 0.031 Uiso 1 1 calc R U . . .
C80 C 0.77833(16) 0.61415(18) 0.66322(11) 0.0277(6) Uani 1 1 d . . . . .
H80 H 0.796162 0.627299 0.698605 0.033 Uiso 1 1 calc R U . . .
C81 C 0.79039(16) 0.54376(18) 0.64615(12) 0.0276(6) Uani 1 1 d . . . . .
H81 H 0.816557 0.508653 0.669773 0.033 Uiso 1 1 calc R U . . .
C82 C 0.76418(15) 0.52428(16) 0.59433(11) 0.0223(6) Uani 1 1 d . . . . .
H82 H 0.772306 0.475864 0.582557 0.027 Uiso 1 1 calc R U . . .
Fe4 Fe 0.70536(2) 0.20391(2) 0.44346(2) 0.01174(7) Uani 1 1 d . . . . .
P4 P 0.87820(3) 0.20732(3) 0.43614(3) 0.01371(12) Uani 1 1 d . . . . .
C91 C 0.68290(13) 0.30705(13) 0.47589(10) 0.0140(5) Uani 1 1 d . . . . .
C92 C 0.73933(14) 0.26666(14) 0.51002(9) 0.0157(5) Uani 1 1 d . . . . .
H92 H 0.786153 0.284383 0.522473 0.019 Uiso 1 1 calc R U . . .
C93 C 0.71369(14) 0.19616(14) 0.52204(10) 0.0177(5) Uani 1 1 d . . . . .
H93 H 0.740146 0.159553 0.544150 0.021 Uiso 1 1 calc R U . . .
C94 C 0.64189(14) 0.19004(14) 0.49530(10) 0.0178(5) Uani 1 1 d . . . . .
H94 H 0.611808 0.148705 0.496266 0.021 Uiso 1 1 calc R U . . .
C95 C 0.62305(14) 0.25676(14) 0.46685(10) 0.0157(5) Uani 1 1 d . . . . .
H95 H 0.577964 0.266960 0.445115 0.019 Uiso 1 1 calc R U . . .
C96 C 0.78973(13) 0.17340(13) 0.41384(9) 0.0138(5) Uani 1 1 d . . . . .
C97 C 0.75671(13) 0.10961(13) 0.43064(10) 0.0144(5) Uani 1 1 d . . . . .
H97 H 0.778621 0.075216 0.456630 0.017 Uiso 1 1 calc R U . . .
C98 C 0.68528(14) 0.10671(14) 0.40160(10) 0.0164(5) Uani 1 1 d . . . . .
H98 H 0.651339 0.070145 0.404928 0.020 Uiso 1 1 calc R U . . .
C99 C 0.67378(14) 0.16799(14) 0.36687(10) 0.0166(5) Uani 1 1 d . . . . .
H99 H 0.630742 0.179425 0.342885 0.020 Uiso 1 1 calc R U . . .
C100 C 0.73764(13) 0.20942(14) 0.37407(9) 0.0146(5) Uani 1 1 d . . . . .
H100 H 0.744610 0.253216 0.355776 0.017 Uiso 1 1 calc R U . . .
C101 C 0.91173(13) 0.16012(14) 0.49757(10) 0.0162(5) Uani 1 1 d . . . . .
C102 C 0.92376(14) 0.19843(15) 0.54447(11) 0.0205(5) Uani 1 1 d . . . . .
H102 H 0.915977 0.250557 0.544710 0.025 Uiso 1 1 calc R U . . .
C103 C 0.94724(16) 0.16030(17) 0.59112(11) 0.0267(6) Uani 1 1 d . . . . .
H103 H 0.955443 0.186528 0.623142 0.032 Uiso 1 1 calc R U . . .
C104 C 0.95868(16) 0.08426(17) 0.59099(11) 0.0265(6) Uani 1 1 d . . . . .
H104 H 0.974318 0.058441 0.622908 0.032 Uiso 1 1 calc R U . . .
C105 C 0.94732(15) 0.04585(16) 0.54434(12) 0.0240(6) Uani 1 1 d . . . . .
H105 H 0.955429 -0.006238 0.544390 0.029 Uiso 1 1 calc R U . . .
C106 C 0.92421(14) 0.08303(14) 0.49766(11) 0.0191(5) Uani 1 1 d . . . . .
H106 H 0.916788 0.056566 0.465758 0.023 Uiso 1 1 calc R U . . .
C107 C 0.92722(14) 0.16490(13) 0.39265(10) 0.0166(5) Uani 1 1 d . . . . .
C108 C 1.00050(15) 0.15876(16) 0.40835(12) 0.0247(6) Uani 1 1 d . . . . .
H108 H 1.024526 0.176825 0.441452 0.030 Uiso 1 1 calc R U . . .
C109 C 1.03832(16) 0.12611(18) 0.37541(13) 0.0308(7) Uani 1 1 d . . . . .
H109 H 1.088162 0.121344 0.386340 0.037 Uiso 1 1 calc R U . . .
C110 C 1.00400(18) 0.10061(16) 0.32698(13) 0.0302(7) Uani 1 1 d . . . . .
H110 H 1.030258 0.078349 0.304758 0.036 Uiso 1 1 calc R U . . .
C111 C 0.93181(18) 0.10734(17) 0.31078(12) 0.0295(7) Uani 1 1 d . . . . .
H111 H 0.908377 0.090347 0.277233 0.035 Uiso 1 1 calc R U . . .
C112 C 0.89308(16) 0.13908(15) 0.34360(11) 0.0228(6) Uani 1 1 d . . . . .
H112 H 0.843198 0.143134 0.332490 0.027 Uiso 1 1 calc R U . . .
B1 B 0.90373(18) 0.37489(18) 0.63509(13) 0.0244(7) Uani 1 1 d . . . . .
F1 F 0.84802(11) 0.36155(11) 0.59323(8) 0.0486(6) Uani 1 1 d . . . . .
F2 F 0.94104(11) 0.43645(11) 0.62486(8) 0.0417(5) Uani 1 1 d . . . . .
F3 F 0.94660(11) 0.31291(11) 0.64472(9) 0.0485(6) Uani 1 1 d . . . . .
F4 F 0.87794(13) 0.38901(13) 0.67866(9) 0.0543(6) Uani 1 1 d . . . . .
B2 B 0.55485(17) -0.09154(17) 0.41863(12) 0.0209(6) Uani 1 1 d . . . . .
F5 F 0.50457(10) -0.12181(11) 0.37778(7) 0.0345(4) Uani 1 1 d . . . . .
F6 F 0.60222(10) -0.04933(10) 0.39830(8) 0.0360(4) Uani 1 1 d . . . . .
F7 F 0.52259(10) -0.04663(10) 0.44890(7) 0.0343(4) Uani 1 1 d . . . . .
F8 F 0.59153(10) -0.14845(10) 0.44871(7) 0.0338(4) Uani 1 1 d . . . . .
C1S C 0.7820(2) -0.0235(2) 0.33523(16) 0.0483(10) Uani 1 1 d . . . . .
H1S1 H 0.784550 0.017549 0.360551 0.058 Uiso 1 1 calc R U . . .
H1S2 H 0.745103 -0.058629 0.340483 0.058 Uiso 1 1 calc R U . . .
Cl1S Cl 0.75829(5) 0.01263(6) 0.27218(4) 0.0512(2) Uani 1 1 d . . . . .
Cl2S Cl 0.86286(7) -0.06920(9) 0.34707(8) 0.1018(6) Uani 1 1 d . . . . .
C2S C 0.7516(2) -0.1679(2) 0.48784(15) 0.0475(10) Uani 1 1 d . . . . .
H2S1 H 0.711855 -0.133191 0.487059 0.057 Uiso 1 1 calc R U . . .
H2S2 H 0.732536 -0.213245 0.468446 0.057 Uiso 1 1 calc R U . . .
Cl3S Cl 0.81315(8) -0.12625(6) 0.45784(4) 0.0674(3) Uani 1 1 d . . . . .
Cl4S Cl 0.79031(7) -0.19121(5) 0.55217(4) 0.0598(3) Uani 1 1 d . . . . .
C3S C 0.9862(2) 0.5862(2) 0.68797(19) 0.0529(11) Uani 1 1 d . . . . .
H3S1 H 1.037580 0.576030 0.695571 0.064 Uiso 1 1 calc R U . . .
H3S2 H 0.961646 0.543078 0.668589 0.064 Uiso 1 1 calc R U . . .
Cl5S Cl 0.96830(6) 0.66547(6) 0.64896(5) 0.0581(3) Uani 1 1 d . . . . .
Cl6S Cl 0.95944(6) 0.59539(7) 0.74690(5) 0.0639(3) 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
O1 Cu4 1.8897(17) . ?
O1 Cu3 1.9025(17) . ?
O1 Cu2 1.9066(17) . ?
O1 Cu1 1.9166(17) . ?
Au1 C1 2.110(2) . ?
Au1 P2 2.2777(7) . ?
Au1 Cu1 2.5558(3) . ?
Au1 Cu2 3.0857(3) . ?
Au2 C31 2.122(2) . ?
Au2 P1 2.2829(6) . ?
Au2 Cu2 2.5455(3) . ?
Au2 Cu1 3.2165(3) . ?
Au3 C61 2.112(2) . ?
Au3 P4 2.2865(6) . ?
Au3 Cu3 2.6006(3) . ?
Au4 C91 2.124(2) . ?
Au4 P3 2.2834(6) . ?
Au4 Cu4 2.5491(3) . ?
Au4 Cu3 3.2135(3) . ?
Cu1 C1 2.030(2) . ?
Cu1 Cu2 2.5763(4) . ?
Cu1 Fe1 2.6224(5) . ?
Cu2 C31 2.007(3) . ?
Cu2 Fe2 2.5658(5) . ?
Cu3 C61 1.990(2) . ?
Cu3 Cu4 2.5423(4) . ?
Cu3 Fe3 2.6072(5) . ?
Cu4 C91 1.997(3) . ?
Cu4 Fe4 2.5821(4) . ?
Fe1 C4 2.048(3) . ?
Fe1 C7 2.048(2) . ?
Fe1 C6 2.049(2) . ?
Fe1 C8 2.052(3) . ?
Fe1 C3 2.053(3) . ?
Fe1 C9 2.063(3) . ?
Fe1 C2 2.068(3) . ?
Fe1 C10 2.070(2) . ?
Fe1 C5 2.071(3) . ?
Fe1 C1 2.122(2) . ?
P1 C6 1.794(2) . ?
P1 C17 1.807(3) . ?
P1 C11 1.813(2) . ?
C1 C2 1.446(3) . ?
C1 C5 1.458(3) . ?
C2 C3 1.410(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.430(3) . ?
C6 C10 1.440(3) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Fe2 C40 2.043(3) . ?
Fe2 C36 2.051(2) . ?
Fe2 C39 2.058(3) . ?
Fe2 C33 2.058(3) . ?
Fe2 C34 2.062(3) . ?
Fe2 C32 2.066(3) . ?
Fe2 C37 2.072(3) . ?
Fe2 C35 2.074(3) . ?
Fe2 C38 2.078(3) . ?
Fe2 C31 2.118(2) . ?
P2 C36 1.801(3) . ?
P2 C41 1.803(3) . ?
P2 C47 1.826(3) . ?
C31 C35 1.448(3) . ?
C31 C32 1.453(4) . ?
C32 C33 1.417(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.434(4) . ?
C36 C37 1.443(3) . ?
C37 C38 1.431(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.424(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(4) . ?
C47 C48 1.396(4) . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Fe3 C70 2.028(3) . ?
Fe3 C69 2.035(3) . ?
Fe3 C66 2.036(2) . ?
Fe3 C63 2.050(3) . ?
Fe3 C64 2.050(3) . ?
Fe3 C65 2.061(3) . ?
Fe3 C68 2.064(3) . ?
Fe3 C67 2.064(3) . ?
Fe3 C62 2.069(3) . ?
Fe3 C61 2.116(2) . ?
P3 C66 1.794(3) . ?
P3 C77 1.813(3) . ?
P3 C71 1.821(3) . ?
C61 C62 1.449(3) . ?
C61 C65 1.451(4) . ?
C62 C63 1.417(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.417(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C70 1.433(4) . ?
C66 C67 1.436(4) . ?
C67 C68 1.418(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.421(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.424(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.393(4) . ?
C71 C76 1.393(4) . ?
C72 C73 1.399(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.390(4) . ?
C77 C82 1.392(4) . ?
C78 C79 1.389(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.382(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
Fe4 C97 2.035(2) . ?
Fe4 C96 2.047(2) . ?
Fe4 C93 2.050(3) . ?
Fe4 C94 2.057(3) . ?
Fe4 C98 2.058(2) . ?
Fe4 C92 2.067(2) . ?
Fe4 C100 2.071(2) . ?
Fe4 C95 2.073(3) . ?
Fe4 C99 2.079(2) . ?
Fe4 C91 2.130(2) . ?
P4 C96 1.794(3) . ?
P4 C101 1.816(3) . ?
P4 C107 1.819(3) . ?
C91 C92 1.447(3) . ?
C91 C95 1.450(3) . ?
C92 C93 1.425(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.418(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.419(4) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.434(3) . ?
C96 C100 1.437(3) . ?
C97 C98 1.426(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.419(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.423(4) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.390(4) . ?
C101 C106 1.408(3) . ?
C102 C103 1.393(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.394(4) . ?
C107 C108 1.395(4) . ?
C108 C109 1.391(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.380(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.376(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.394(4) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
B1 F4 1.380(4) . ?
B1 F3 1.381(4) . ?
B1 F1 1.381(4) . ?
B1 F2 1.384(4) . ?
B2 F7 1.384(4) . ?
B2 F8 1.389(3) . ?
B2 F5 1.391(3) . ?
B2 F6 1.393(4) . ?
C1S Cl2S 1.738(4) . ?
C1S Cl1S 1.749(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.746(4) . ?
C2S Cl3S 1.747(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl5S 1.747(5) . ?
C3S Cl6S 1.759(5) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 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
Cu4 O1 Cu3 84.19(7) . . ?
Cu4 O1 Cu2 109.84(9) . . ?
Cu3 O1 Cu2 129.12(10) . . ?
Cu4 O1 Cu1 117.68(9) . . ?
Cu3 O1 Cu1 132.78(9) . . ?
Cu2 O1 Cu1 84.73(7) . . ?
C1 Au1 P2 172.19(7) . . ?
C1 Au1 Cu1 50.47(6) . . ?
P2 Au1 Cu1 136.938(18) . . ?
C1 Au1 Cu2 97.59(6) . . ?
P2 Au1 Cu2 88.028(17) . . ?
Cu1 Au1 Cu2 53.344(9) . . ?
C31 Au2 P1 172.37(7) . . ?
C31 Au2 Cu2 49.93(7) . . ?
P1 Au2 Cu2 137.132(17) . . ?
C31 Au2 Cu1 96.42(7) . . ?
P1 Au2 Cu1 88.996(17) . . ?
Cu2 Au2 Cu1 51.524(9) . . ?
C61 Au3 P4 173.37(7) . . ?
C61 Au3 Cu3 48.61(7) . . ?
P4 Au3 Cu3 136.956(18) . . ?
C91 Au4 P3 173.37(7) . . ?
C91 Au4 Cu4 49.59(7) . . ?
P3 Au4 Cu4 136.168(18) . . ?
C91 Au4 Cu3 92.88(7) . . ?
P3 Au4 Cu3 90.720(17) . . ?
Cu4 Au4 Cu3 50.769(9) . . ?
O1 Cu1 C1 152.63(9) . . ?
O1 Cu1 Au1 99.88(5) . . ?
C1 Cu1 Au1 53.30(7) . . ?
O1 Cu1 Cu2 47.47(5) . . ?
C1 Cu1 Cu2 118.15(7) . . ?
Au1 Cu1 Cu2 73.918(11) . . ?
O1 Cu1 Fe1 154.82(5) . . ?
C1 Cu1 Fe1 52.42(7) . . ?
Au1 Cu1 Fe1 105.274(13) . . ?
Cu2 Cu1 Fe1 140.266(16) . . ?
O1 Cu1 Au2 84.67(5) . . ?
C1 Cu1 Au2 102.32(7) . . ?
Au1 Cu1 Au2 96.937(10) . . ?
Cu2 Cu1 Au2 50.670(9) . . ?
Fe1 Cu1 Au2 91.106(12) . . ?
O1 Cu2 C31 159.44(9) . . ?
O1 Cu2 Au2 106.52(5) . . ?
C31 Cu2 Au2 54.02(7) . . ?
O1 Cu2 Fe2 145.67(5) . . ?
C31 Cu2 Fe2 53.51(7) . . ?
Au2 Cu2 Fe2 107.476(14) . . ?
O1 Cu2 Cu1 47.80(5) . . ?
C31 Cu2 Cu1 123.52(7) . . ?
Au2 Cu2 Cu1 77.806(11) . . ?
Fe2 Cu2 Cu1 146.934(16) . . ?
O1 Cu2 Au1 83.80(5) . . ?
C31 Cu2 Au1 104.88(7) . . ?
Au2 Cu2 Au1 100.503(10) . . ?
Fe2 Cu2 Au1 94.585(12) . . ?
Cu1 Cu2 Au1 52.738(9) . . ?
O1 Cu3 C61 166.93(9) . . ?
O1 Cu3 Cu4 47.69(5) . . ?
C61 Cu3 Cu4 125.48(7) . . ?
O1 Cu3 Au3 114.45(5) . . ?
C61 Cu3 Au3 52.76(7) . . ?
Cu4 Cu3 Au3 82.202(11) . . ?
O1 Cu3 Fe3 140.26(5) . . ?
C61 Cu3 Fe3 52.74(7) . . ?
Cu4 Cu3 Fe3 141.031(17) . . ?
Au3 Cu3 Fe3 105.179(13) . . ?
O1 Cu3 Au4 81.30(5) . . ?
C61 Cu3 Au4 102.27(7) . . ?
Cu4 Cu3 Au4 50.957(9) . . ?
Au3 Cu3 Au4 98.794(10) . . ?
Fe3 Cu3 Au4 90.126(12) . . ?
O1 Cu4 C91 156.04(9) . . ?
O1 Cu4 Cu3 48.12(5) . . ?
C91 Cu4 Cu3 119.96(7) . . ?
O1 Cu4 Au4 102.15(5) . . ?
C91 Cu4 Au4 54.08(7) . . ?
Cu3 Cu4 Au4 78.274(11) . . ?
O1 Cu4 Fe4 150.34(5) . . ?
C91 Cu4 Fe4 53.62(7) . . ?
Cu3 Cu4 Fe4 135.014(16) . . ?
Au4 Cu4 Fe4 107.220(13) . . ?
C4 Fe1 C7 117.90(11) . . ?
C4 Fe1 C6 157.45(11) . . ?
C7 Fe1 C6 40.86(10) . . ?
C4 Fe1 C8 99.44(11) . . ?
C7 Fe1 C8 40.53(10) . . ?
C6 Fe1 C8 68.50(10) . . ?
C4 Fe1 C3 40.69(12) . . ?
C7 Fe1 C3 101.51(11) . . ?
C6 Fe1 C3 124.44(11) . . ?
C8 Fe1 C3 111.90(11) . . ?
C4 Fe1 C9 115.25(11) . . ?
C7 Fe1 C9 68.22(10) . . ?
C6 Fe1 C9 68.52(10) . . ?
C8 Fe1 C9 40.44(11) . . ?
C3 Fe1 C9 147.56(11) . . ?
C4 Fe1 C2 67.75(11) . . ?
C7 Fe1 C2 118.79(10) . . ?
C6 Fe1 C2 112.33(10) . . ?
C8 Fe1 C2 148.72(11) . . ?
C3 Fe1 C2 40.01(11) . . ?
C9 Fe1 C2 170.83(11) . . ?
C4 Fe1 C10 153.46(11) . . ?
C7 Fe1 C10 68.39(10) . . ?
C6 Fe1 C10 40.91(9) . . ?
C8 Fe1 C10 68.02(10) . . ?
C3 Fe1 C10 165.16(11) . . ?
C9 Fe1 C10 40.34(10) . . ?
C2 Fe1 C10 134.42(10) . . ?
C4 Fe1 C5 40.24(11) . . ?
C7 Fe1 C5 155.97(10) . . ?
C6 Fe1 C5 162.20(10) . . ?
C8 Fe1 C5 121.48(10) . . ?
C3 Fe1 C5 67.88(11) . . ?
C9 Fe1 C5 108.58(10) . . ?
C2 Fe1 C5 67.64(10) . . ?
C10 Fe1 C5 125.62(10) . . ?
C4 Fe1 C1 68.25(10) . . ?
C7 Fe1 C1 156.98(10) . . ?
C6 Fe1 C1 127.52(10) . . ?
C8 Fe1 C1 161.84(10) . . ?
C3 Fe1 C1 68.03(10) . . ?
C9 Fe1 C1 131.47(10) . . ?
C2 Fe1 C1 40.34(10) . . ?
C10 Fe1 C1 117.00(10) . . ?
C5 Fe1 C1 40.67(10) . . ?
C4 Fe1 Cu1 112.56(8) . . ?
C7 Fe1 Cu1 129.49(7) . . ?
C6 Fe1 Cu1 88.85(7) . . ?
C8 Fe1 Cu1 132.36(8) . . ?
C3 Fe1 Cu1 115.42(8) . . ?
C9 Fe1 Cu1 92.80(8) . . ?
C2 Fe1 Cu1 78.16(7) . . ?
C10 Fe1 Cu1 67.74(7) . . ?
C5 Fe1 Cu1 73.60(7) . . ?
C1 Fe1 Cu1 49.28(7) . . ?
C6 P1 C17 104.80(12) . . ?
C6 P1 C11 102.97(11) . . ?
C17 P1 C11 107.08(12) . . ?
C6 P1 Au2 112.00(8) . . ?
C17 P1 Au2 112.16(9) . . ?
C11 P1 Au2 116.79(8) . . ?
C2 C1 C5 105.0(2) . . ?
C2 C1 Cu1 117.60(17) . . ?
C5 C1 Cu1 108.27(17) . . ?
C2 C1 Au1 117.59(18) . . ?
C5 C1 Au1 129.11(18) . . ?
Cu1 C1 Au1 76.23(8) . . ?
C2 C1 Fe1 67.80(14) . . ?
C5 C1 Fe1 67.77(14) . . ?
Cu1 C1 Fe1 78.31(8) . . ?
Au1 C1 Fe1 153.11(13) . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 Fe1 69.43(15) . . ?
C1 C2 Fe1 71.86(14) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 Fe1 70.56(15) . . ?
C4 C3 Fe1 69.46(15) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe1 70.77(14) . . ?
C3 C4 Fe1 69.85(15) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C1 109.0(2) . . ?
C4 C5 Fe1 68.99(15) . . ?
C1 C5 Fe1 71.56(14) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C7 C6 C10 107.5(2) . . ?
C7 C6 P1 128.25(19) . . ?
C10 C6 P1 124.01(19) . . ?
C7 C6 Fe1 69.52(14) . . ?
C10 C6 Fe1 70.31(13) . . ?
P1 C6 Fe1 129.92(13) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Fe1 69.89(14) . . ?
C6 C7 Fe1 69.62(14) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 Fe1 69.58(14) . . ?
C9 C8 Fe1 70.20(15) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 69.35(15) . . ?
C10 C9 Fe1 70.09(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Fe1 69.57(14) . . ?
C6 C10 Fe1 68.77(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 127.1 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 P1 118.94(19) . . ?
C12 C11 P1 121.61(19) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.5(2) . . ?
C22 C17 P1 122.2(2) . . ?
C18 C17 P1 118.2(2) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C40 Fe2 C36 41.00(10) . . ?
C40 Fe2 C39 40.64(11) . . ?
C36 Fe2 C39 68.51(10) . . ?
C40 Fe2 C33 116.87(11) . . ?
C36 Fe2 C33 155.79(11) . . ?
C39 Fe2 C33 100.42(11) . . ?
C40 Fe2 C34 101.68(11) . . ?
C36 Fe2 C34 122.90(11) . . ?
C39 Fe2 C34 114.20(12) . . ?
C33 Fe2 C34 40.38(12) . . ?
C40 Fe2 C32 154.57(10) . . ?
C36 Fe2 C32 163.70(10) . . ?
C39 Fe2 C32 120.89(11) . . ?
C33 Fe2 C32 40.18(10) . . ?
C34 Fe2 C32 67.50(11) . . ?
C40 Fe2 C37 68.60(11) . . ?
C36 Fe2 C37 40.97(10) . . ?
C39 Fe2 C37 67.94(11) . . ?
C33 Fe2 C37 156.08(11) . . ?
C34 Fe2 C37 163.20(11) . . ?
C32 Fe2 C37 126.92(10) . . ?
C40 Fe2 C35 119.89(11) . . ?
C36 Fe2 C35 111.57(10) . . ?
C39 Fe2 C35 151.22(11) . . ?
C33 Fe2 C35 67.43(11) . . ?
C34 Fe2 C35 39.87(11) . . ?
C32 Fe2 C35 67.29(10) . . ?
C37 Fe2 C35 132.24(10) . . ?
C40 Fe2 C38 67.96(11) . . ?
C36 Fe2 C38 68.30(10) . . ?
C39 Fe2 C38 39.97(11) . . ?
C33 Fe2 C38 117.65(11) . . ?
C34 Fe2 C38 150.23(12) . . ?
C32 Fe2 C38 109.45(11) . . ?
C37 Fe2 C38 40.33(10) . . ?
C35 Fe2 C38 168.72(11) . . ?
C40 Fe2 C31 158.41(10) . . ?
C36 Fe2 C31 127.79(10) . . ?
C39 Fe2 C31 160.62(10) . . ?
C33 Fe2 C31 68.34(10) . . ?
C34 Fe2 C31 68.07(10) . . ?
C32 Fe2 C31 40.61(10) . . ?
C37 Fe2 C31 115.93(10) . . ?
C35 Fe2 C31 40.40(10) . . ?
C38 Fe2 C31 130.15(10) . . ?
C40 Fe2 Cu2 128.75(8) . . ?
C36 Fe2 Cu2 88.07(7) . . ?
C39 Fe2 Cu2 130.75(9) . . ?
C33 Fe2 Cu2 114.26(8) . . ?
C34 Fe2 Cu2 114.90(8) . . ?
C32 Fe2 Cu2 75.77(7) . . ?
C37 Fe2 Cu2 66.34(7) . . ?
C35 Fe2 Cu2 77.11(7) . . ?
C38 Fe2 Cu2 91.64(8) . . ?
C31 Fe2 Cu2 49.63(7) . . ?
C36 P2 C41 105.16(12) . . ?
C36 P2 C47 105.67(12) . . ?
C41 P2 C47 105.83(12) . . ?
C36 P2 Au1 113.62(8) . . ?
C41 P2 Au1 114.02(9) . . ?
C47 P2 Au1 111.81(8) . . ?
C35 C31 C32 104.5(2) . . ?
C35 C31 Cu2 114.22(18) . . ?
C32 C31 Cu2 111.16(18) . . ?
C35 C31 Fe2 68.16(14) . . ?
C32 C31 Fe2 67.75(14) . . ?
Cu2 C31 Fe2 76.86(9) . . ?
C35 C31 Au2 121.43(18) . . ?
C32 C31 Au2 125.97(18) . . ?
Cu2 C31 Au2 76.05(8) . . ?
Fe2 C31 Au2 152.74(13) . . ?
C33 C32 C31 109.7(2) . . ?
C33 C32 Fe2 69.60(15) . . ?
C31 C32 Fe2 71.64(14) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
Fe2 C32 H32 125.2 . . ?
C32 C33 C34 107.8(2) . . ?
C32 C33 Fe2 70.21(15) . . ?
C34 C33 Fe2 69.95(16) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
Fe2 C33 H33 125.3 . . ?
C35 C34 C33 108.2(2) . . ?
C35 C34 Fe2 70.54(15) . . ?
C33 C34 Fe2 69.66(15) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 125.5 . . ?
C34 C35 C31 109.9(2) . . ?
C34 C35 Fe2 69.59(15) . . ?
C31 C35 Fe2 71.44(14) . . ?
C34 C35 H35 125.1 . . ?
C31 C35 H35 125.1 . . ?
Fe2 C35 H35 125.5 . . ?
C40 C36 C37 107.4(2) . . ?
C40 C36 P2 128.3(2) . . ?
C37 C36 P2 124.22(19) . . ?
C40 C36 Fe2 69.21(14) . . ?
C37 C36 Fe2 70.29(14) . . ?
P2 C36 Fe2 123.97(13) . . ?
C38 C37 C36 107.5(2) . . ?
C38 C37 Fe2 70.06(15) . . ?
C36 C37 Fe2 68.73(14) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
Fe2 C37 H37 126.5 . . ?
C39 C38 C37 108.4(2) . . ?
C39 C38 Fe2 69.24(16) . . ?
C37 C38 Fe2 69.61(15) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Fe2 C38 H38 127.0 . . ?
C38 C39 C40 108.6(2) . . ?
C38 C39 Fe2 70.80(16) . . ?
C40 C39 Fe2 69.15(15) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
Fe2 C39 H39 125.9 . . ?
C39 C40 C36 108.0(2) . . ?
C39 C40 Fe2 70.22(15) . . ?
C36 C40 Fe2 69.79(14) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Fe2 C40 H40 125.6 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 P2 120.0(2) . . ?
C42 C41 P2 120.4(2) . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 119.1(2) . . ?
C52 C47 P2 121.3(2) . . ?
C48 C47 P2 119.4(2) . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C70 Fe3 C69 41.03(11) . . ?
C70 Fe3 C66 41.28(10) . . ?
C69 Fe3 C66 69.06(10) . . ?
C70 Fe3 C63 114.72(11) . . ?
C69 Fe3 C63 98.86(11) . . ?
C66 Fe3 C63 153.85(11) . . ?
C70 Fe3 C64 99.34(11) . . ?
C69 Fe3 C64 112.45(11) . . ?
C66 Fe3 C64 121.19(11) . . ?
C63 Fe3 C64 40.42(12) . . ?
C70 Fe3 C65 118.41(11) . . ?
C69 Fe3 C65 149.96(11) . . ?
C66 Fe3 C65 110.78(10) . . ?
C63 Fe3 C65 67.80(11) . . ?
C64 Fe3 C65 40.23(11) . . ?
C70 Fe3 C68 68.67(11) . . ?
C69 Fe3 C68 40.55(11) . . ?
C66 Fe3 C68 68.62(11) . . ?
C63 Fe3 C68 117.76(12) . . ?
C64 Fe3 C68 149.71(11) . . ?
C65 Fe3 C68 169.32(11) . . ?
C70 Fe3 C67 68.83(10) . . ?
C69 Fe3 C67 68.20(11) . . ?
C66 Fe3 C67 41.00(10) . . ?
C63 Fe3 C67 156.74(11) . . ?
C64 Fe3 C67 161.84(11) . . ?
C65 Fe3 C67 132.54(11) . . ?
C68 Fe3 C67 40.17(11) . . ?
C70 Fe3 C62 152.91(11) . . ?
C69 Fe3 C62 120.09(11) . . ?
C66 Fe3 C62 165.45(10) . . ?
C63 Fe3 C62 40.24(11) . . ?
C64 Fe3 C62 67.64(11) . . ?
C65 Fe3 C62 67.58(10) . . ?
C68 Fe3 C62 110.14(11) . . ?
C67 Fe3 C62 128.83(11) . . ?
C70 Fe3 C61 157.89(11) . . ?
C69 Fe3 C61 160.05(11) . . ?
C66 Fe3 C61 128.79(10) . . ?
C63 Fe3 C61 68.35(10) . . ?
C64 Fe3 C61 68.30(10) . . ?
C65 Fe3 C61 40.62(10) . . ?
C68 Fe3 C61 130.93(10) . . ?
C67 Fe3 C61 117.75(10) . . ?
C62 Fe3 C61 40.50(10) . . ?
C70 Fe3 Cu3 132.62(8) . . ?
C69 Fe3 Cu3 132.51(8) . . ?
C66 Fe3 Cu3 91.68(7) . . ?
C63 Fe3 Cu3 112.55(8) . . ?
C64 Fe3 Cu3 114.59(8) . . ?
C65 Fe3 Cu3 77.02(7) . . ?
C68 Fe3 Cu3 92.30(8) . . ?
C67 Fe3 Cu3 69.27(7) . . ?
C62 Fe3 Cu3 73.81(7) . . ?
C61 Fe3 Cu3 48.48(7) . . ?
C66 P3 C77 107.22(12) . . ?
C66 P3 C71 104.08(12) . . ?
C77 P3 C71 103.71(12) . . ?
C66 P3 Au4 111.41(8) . . ?
C77 P3 Au4 113.46(9) . . ?
C71 P3 Au4 116.08(8) . . ?
C62 C61 C65 104.8(2) . . ?
C62 C61 Cu3 110.37(17) . . ?
C65 C61 Cu3 116.37(17) . . ?
C62 C61 Au3 127.81(18) . . ?
C65 C61 Au3 116.87(17) . . ?
Cu3 C61 Au3 78.62(9) . . ?
C62 C61 Fe3 68.01(14) . . ?
C65 C61 Fe3 67.65(13) . . ?
Cu3 C61 Fe3 78.77(8) . . ?
Au3 C61 Fe3 156.18(13) . . ?
C63 C62 C61 109.5(2) . . ?
C63 C62 Fe3 69.17(15) . . ?
C61 C62 Fe3 71.49(14) . . ?
C63 C62 H62 125.2 . . ?
C61 C62 H62 125.2 . . ?
Fe3 C62 H62 125.7 . . ?
C64 C63 C62 108.0(2) . . ?
C64 C63 Fe3 69.80(15) . . ?
C62 C63 Fe3 70.59(15) . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
Fe3 C63 H63 125.2 . . ?
C65 C64 C63 108.2(2) . . ?
C65 C64 Fe3 70.27(15) . . ?
C63 C64 Fe3 69.78(16) . . ?
C65 C64 H64 125.9 . . ?
C63 C64 H64 125.9 . . ?
Fe3 C64 H64 125.6 . . ?
C64 C65 C61 109.5(2) . . ?
C64 C65 Fe3 69.50(15) . . ?
C61 C65 Fe3 71.73(14) . . ?
C64 C65 H65 125.3 . . ?
C61 C65 H65 125.3 . . ?
Fe3 C65 H65 125.1 . . ?
C70 C66 C67 107.5(2) . . ?
C70 C66 P3 128.5(2) . . ?
C67 C66 P3 123.99(19) . . ?
C70 C66 Fe3 69.07(14) . . ?
C67 C66 Fe3 70.56(14) . . ?
P3 C66 Fe3 127.17(13) . . ?
C68 C67 C66 108.2(2) . . ?
C68 C67 Fe3 69.90(15) . . ?
C66 C67 Fe3 68.44(14) . . ?
C68 C67 H67 125.9 . . ?
C66 C67 H67 125.9 . . ?
Fe3 C67 H67 127.3 . . ?
C67 C68 C69 108.1(2) . . ?
C67 C68 Fe3 69.93(15) . . ?
C69 C68 Fe3 68.61(15) . . ?
C67 C68 H68 125.9 . . ?
C69 C68 H68 125.9 . . ?
Fe3 C68 H68 127.1 . . ?
C68 C69 C70 108.5(2) . . ?
C68 C69 Fe3 70.83(15) . . ?
C70 C69 Fe3 69.25(15) . . ?
C68 C69 H69 125.8 . . ?
C70 C69 H69 125.8 . . ?
Fe3 C69 H69 125.7 . . ?
C69 C70 C66 107.7(2) . . ?
C69 C70 Fe3 69.72(15) . . ?
C66 C70 Fe3 69.65(14) . . ?
C69 C70 H70 126.1 . . ?
C66 C70 H70 126.1 . . ?
Fe3 C70 H70 126.1 . . ?
C72 C71 C76 119.6(2) . . ?
C72 C71 P3 122.3(2) . . ?
C76 C71 P3 118.0(2) . . ?
C71 C72 C73 120.0(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C78 C77 C82 119.9(2) . . ?
C78 C77 P3 120.0(2) . . ?
C82 C77 P3 120.1(2) . . ?
C79 C78 C77 119.7(3) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C80 C79 C78 120.4(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C82 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C77 C82 C81 119.8(3) . . ?
C77 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C97 Fe4 C96 41.12(10) . . ?
C97 Fe4 C93 100.57(10) . . ?
C96 Fe4 C93 118.93(10) . . ?
C97 Fe4 C94 113.66(10) . . ?
C96 Fe4 C94 151.25(10) . . ?
C93 Fe4 C94 40.39(11) . . ?
C97 Fe4 C98 40.78(10) . . ?
C96 Fe4 C98 68.73(10) . . ?
C93 Fe4 C98 116.62(10) . . ?
C94 Fe4 C98 100.70(10) . . ?
C97 Fe4 C92 121.52(10) . . ?
C96 Fe4 C92 110.07(10) . . ?
C93 Fe4 C92 40.48(10) . . ?
C94 Fe4 C92 67.89(10) . . ?
C98 Fe4 C92 154.92(10) . . ?
C97 Fe4 C100 68.49(10) . . ?
C96 Fe4 C100 40.83(9) . . ?
C93 Fe4 C100 158.40(10) . . ?
C94 Fe4 C100 160.74(11) . . ?
C98 Fe4 C100 67.89(10) . . ?
C92 Fe4 C100 128.63(10) . . ?
C97 Fe4 C95 150.82(10) . . ?
C96 Fe4 C95 167.77(10) . . ?
C93 Fe4 C95 67.51(10) . . ?
C94 Fe4 C95 40.19(10) . . ?
C98 Fe4 C95 119.01(10) . . ?
C92 Fe4 C95 67.34(10) . . ?
C100 Fe4 C95 130.71(10) . . ?
C97 Fe4 C99 68.06(10) . . ?
C96 Fe4 C99 68.24(10) . . ?
C93 Fe4 C99 154.44(10) . . ?
C94 Fe4 C99 121.43(11) . . ?
C98 Fe4 C99 40.11(10) . . ?
C92 Fe4 C99 164.55(10) . . ?
C100 Fe4 C99 40.12(10) . . ?
C95 Fe4 C99 110.84(10) . . ?
C97 Fe4 C91 161.10(10) . . ?
C96 Fe4 C91 130.01(10) . . ?
C93 Fe4 C91 68.16(10) . . ?
C94 Fe4 C91 68.20(10) . . ?
C98 Fe4 C91 157.65(10) . . ?
C92 Fe4 C91 40.30(9) . . ?
C100 Fe4 C91 116.46(10) . . ?
C95 Fe4 C91 40.33(9) . . ?
C99 Fe4 C91 128.31(10) . . ?
C97 Fe4 Cu4 134.51(7) . . ?
C96 Fe4 Cu4 95.18(7) . . ?
C93 Fe4 Cu4 115.67(7) . . ?
C94 Fe4 Cu4 111.76(7) . . ?
C98 Fe4 Cu4 126.53(7) . . ?
C92 Fe4 Cu4 78.38(7) . . ?
C100 Fe4 Cu4 67.89(7) . . ?
C95 Fe4 Cu4 72.63(7) . . ?
C99 Fe4 Cu4 86.42(7) . . ?
C91 Fe4 Cu4 49.01(7) . . ?
C96 P4 C101 104.86(12) . . ?
C96 P4 C107 104.56(12) . . ?
C101 P4 C107 103.61(12) . . ?
C96 P4 Au3 108.63(8) . . ?
C101 P4 Au3 117.67(9) . . ?
C107 P4 Au3 116.20(8) . . ?
C92 C91 C95 104.8(2) . . ?
C92 C91 Cu4 117.91(18) . . ?
C95 C91 Cu4 106.82(17) . . ?
C92 C91 Au4 118.53(17) . . ?
C95 C91 Au4 129.08(18) . . ?
Cu4 C91 Au4 76.33(8) . . ?
C92 C91 Fe4 67.51(13) . . ?
C95 C91 Fe4 67.72(13) . . ?
Cu4 C91 Fe4 77.37(9) . . ?
Au4 C91 Fe4 152.26(13) . . ?
C93 C92 C91 109.4(2) . . ?
C93 C92 Fe4 69.11(14) . . ?
C91 C92 Fe4 72.19(14) . . ?
C93 C92 H92 125.3 . . ?
C91 C92 H92 125.3 . . ?
Fe4 C92 H92 125.0 . . ?
C94 C93 C92 108.2(2) . . ?
C94 C93 Fe4 70.08(15) . . ?
C92 C93 Fe4 70.41(14) . . ?
C94 C93 H93 125.9 . . ?
C92 C93 H93 125.9 . . ?
Fe4 C93 H93 125.2 . . ?
C93 C94 C95 107.7(2) . . ?
C93 C94 Fe4 69.53(15) . . ?
C95 C94 Fe4 70.51(15) . . ?
C93 C94 H94 126.1 . . ?
C95 C94 H94 126.1 . . ?
Fe4 C94 H94 125.4 . . ?
C94 C95 C91 109.9(2) . . ?
C94 C95 Fe4 69.30(14) . . ?
C91 C95 Fe4 71.95(14) . . ?
C94 C95 H95 125.1 . . ?
C91 C95 H95 125.1 . . ?
Fe4 C95 H95 125.3 . . ?
C97 C96 C100 107.2(2) . . ?
C97 C96 P4 129.37(19) . . ?
C100 C96 P4 123.38(19) . . ?
C97 C96 Fe4 69.00(14) . . ?
C100 C96 Fe4 70.49(14) . . ?
P4 C96 Fe4 125.15(13) . . ?
C98 C97 C96 108.2(2) . . ?
C98 C97 Fe4 70.46(14) . . ?
C96 C97 Fe4 69.88(13) . . ?
C98 C97 H97 125.9 . . ?
C96 C97 H97 125.9 . . ?
Fe4 C97 H97 125.4 . . ?
C99 C98 C97 108.1(2) . . ?
C99 C98 Fe4 70.74(14) . . ?
C97 C98 Fe4 68.76(14) . . ?
C99 C98 H98 126.0 . . ?
C97 C98 H98 126.0 . . ?
Fe4 C98 H98 126.1 . . ?
C98 C99 C100 108.4(2) . . ?
C98 C99 Fe4 69.15(14) . . ?
C100 C99 Fe4 69.65(14) . . ?
C98 C99 H99 125.8 . . ?
C100 C99 H99 125.8 . . ?
Fe4 C99 H99 127.0 . . ?
C99 C100 C96 108.0(2) . . ?
C99 C100 Fe4 70.24(14) . . ?
C96 C100 Fe4 68.68(14) . . ?
C99 C100 H100 126.0 . . ?
C96 C100 H100 126.0 . . ?
Fe4 C100 H100 126.7 . . ?
C102 C101 C106 119.5(2) . . ?
C102 C101 P4 121.20(19) . . ?
C106 C101 P4 119.3(2) . . ?
C101 C102 C103 119.9(3) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.3(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.1(3) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.3(3) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C101 119.9(3) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C112 C107 C108 119.2(3) . . ?
C112 C107 P4 121.3(2) . . ?
C108 C107 P4 119.5(2) . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C110 C109 C108 120.5(3) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 C109 120.2(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 120.0(3) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 120.3(3) . . ?
C111 C112 H112 119.9 . . ?
C107 C112 H112 119.9 . . ?
F4 B1 F3 108.3(3) . . ?
F4 B1 F1 109.4(3) . . ?
F3 B1 F1 109.7(3) . . ?
F4 B1 F2 108.8(3) . . ?
F3 B1 F2 111.1(3) . . ?
F1 B1 F2 109.4(3) . . ?
F7 B2 F8 109.9(2) . . ?
F7 B2 F5 110.2(3) . . ?
F8 B2 F5 109.5(2) . . ?
F7 B2 F6 109.4(2) . . ?
F8 B2 F6 108.9(3) . . ?
F5 B2 F6 108.9(2) . . ?
Cl2S C1S Cl1S 112.3(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl4S C2S Cl3S 110.9(2) . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl5S C3S Cl6S 112.7(2) . . ?
Cl5S C3S H3S1 109.1 . . ?
Cl6S C3S H3S1 109.1 . . ?
Cl5S C3S H3S2 109.1 . . ?
Cl6S C3S H3S2 109.1 . . ?
H3S1 C3S H3S2 107.8 . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_js436_sq
_database_code_depnum_ccdc_archive 'CCDC 2124926'
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C88 H72 Au6 Fe4 P4, 2(Cl O4), C2 H3 N, 4(C H2 Cl2)
;
_chemical_formula_sum            'C94 H83 Au6 Cl10 Fe4 N O8 P4'
_chemical_formula_weight         3238.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   13.2872(7)
_cell_length_b                   22.7547(13)
_cell_length_c                   33.741(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.291(2)
_cell_angle_gamma                90
_cell_volume                     10139.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9213
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             6104

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.578
_shelx_estimated_absorpt_T_min   0.155
_shelx_estimated_absorpt_T_max   0.448
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            181788
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23310
_reflns_number_gt                19479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+36.0270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23310
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.40576(2) 0.29376(2) 0.64413(2) 0.02966(5) Uani 1 1 d . . . . .
Au2 Au 0.40491(2) 0.31274(2) 0.56328(2) 0.02737(5) Uani 1 1 d . . . . .
Au3 Au 0.43713(2) 0.31079(2) 0.48365(2) 0.02546(4) Uani 1 1 d . . . . .
Au4 Au 0.59444(2) 0.21094(2) 0.65364(2) 0.02699(5) Uani 1 1 d . . . . .
Au5 Au 0.59872(2) 0.19174(2) 0.57293(2) 0.02797(5) Uani 1 1 d . . . . .
Au6 Au 0.56939(2) 0.19160(2) 0.49057(2) 0.02576(4) Uani 1 1 d . . . . .
Fe1 Fe 0.55302(6) 0.38883(3) 0.66747(2) 0.02944(15) Uani 1 1 d . . . . .
P1 P 0.68774(10) 0.27035(6) 0.69850(3) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.4798(4) 0.3595(2) 0.61187(13) 0.0286(10) Uani 1 1 d . . . . .
C2 C 0.5887(4) 0.3621(2) 0.61283(12) 0.0309(11) Uani 1 1 d . . . . .
H2 H 0.6312 0.3295 0.6089 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6223(5) 0.4198(3) 0.62033(15) 0.0449(14) Uani 1 1 d . . . . .
H3 H 0.6903 0.4331 0.6215 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5355(5) 0.4553(2) 0.62596(15) 0.0470(15) Uani 1 1 d . . . . .
H4 H 0.5359 0.4962 0.6317 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4495(4) 0.4186(2) 0.62145(14) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.3822 0.4307 0.6242 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6282(4) 0.3382(2) 0.71075(13) 0.0312(11) Uani 1 1 d . . . . .
C7 C 0.6703(4) 0.3962(2) 0.71109(14) 0.0363(12) Uani 1 1 d . . . . .
H7 H 0.7380 0.4060 0.7071 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5927(5) 0.4364(3) 0.71837(14) 0.0424(14) Uani 1 1 d . . . . .
H8 H 0.5999 0.4779 0.7201 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5031(5) 0.4047(3) 0.72260(14) 0.0424(14) Uani 1 1 d . . . . .
H9 H 0.4396 0.4211 0.7271 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5247(4) 0.3437(3) 0.71898(13) 0.0370(12) Uani 1 1 d . . . . .
H10 H 0.4788 0.3122 0.7215 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7147(4) 0.2335(2) 0.74633(14) 0.0350(11) Uani 1 1 d . . . . .
C12 C 0.6926(6) 0.2578(3) 0.78130(16) 0.0581(18) Uani 1 1 d . . . . .
H12 H 0.6639 0.2960 0.7816 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7125(7) 0.2260(4) 0.8167(2) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.6959 0.2428 0.8409 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7535(5) 0.1736(4) 0.8173(2) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.7663 0.1532 0.8419 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7781(7) 0.1478(4) 0.7826(2) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.8093 0.1102 0.7832 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7567(6) 0.1776(3) 0.7471(2) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.7709 0.1597 0.7229 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8100(4) 0.2941(2) 0.68503(15) 0.0347(11) Uani 1 1 d . . . . .
C18 C 0.8300(4) 0.2941(3) 0.64524(15) 0.0400(13) Uani 1 1 d . . . . .
H18 H 0.7815 0.2789 0.6251 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9206(5) 0.3164(3) 0.63540(19) 0.0536(16) Uani 1 1 d . . . . .
H19 H 0.9339 0.3166 0.6083 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9922(5) 0.3384(3) 0.6642(2) 0.0615(18) Uani 1 1 d . . . . .
H20 H 1.0535 0.3548 0.6571 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9732(5) 0.3361(4) 0.7039(2) 0.071(2) Uani 1 1 d . . . . .
H21 H 1.0228 0.3499 0.7242 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8839(5) 0.3141(3) 0.71393(18) 0.0560(18) Uani 1 1 d . . . . .
H22 H 0.8723 0.3124 0.7412 0.067 Uiso 1 1 calc R U . . .
Fe2 Fe 0.26915(5) 0.22917(3) 0.45960(2) 0.02790(14) Uani 1 1 d . . . . .
P2 P 0.46308(10) 0.13933(5) 0.44551(3) 0.0272(3) Uani 1 1 d . . . . .
C31 C 0.3201(4) 0.2714(2) 0.51400(13) 0.0282(10) Uani 1 1 d . . . . .
C32 C 0.2206(4) 0.2924(2) 0.49798(14) 0.0340(11) Uani 1 1 d . . . . .
H32 H 0.2036 0.3320 0.4913 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1532(4) 0.2442(3) 0.49398(15) 0.0383(12) Uani 1 1 d . . . . .
H33 H 0.0833 0.2459 0.4844 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2086(4) 0.1923(3) 0.50693(15) 0.0386(12) Uani 1 1 d . . . . .
H34 H 0.1819 0.1537 0.5078 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3102(4) 0.2090(2) 0.51813(13) 0.0295(10) Uani 1 1 d . . . . .
H35 H 0.3637 0.1829 0.5270 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3523(4) 0.1782(2) 0.42524(13) 0.0295(10) Uani 1 1 d . . . . .
C37 C 0.3519(4) 0.2379(2) 0.41092(12) 0.0299(10) Uani 1 1 d . . . . .
H37 H 0.4099 0.2617 0.4090 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2490(4) 0.2549(2) 0.40019(14) 0.0361(12) Uani 1 1 d . . . . .
H38 H 0.2268 0.2923 0.3902 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1857(4) 0.2067(3) 0.40692(14) 0.0379(12) Uani 1 1 d . . . . .
H39 H 0.1139 0.2059 0.4022 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2490(4) 0.1596(2) 0.42208(14) 0.0337(11) Uani 1 1 d . . . . .
H40 H 0.2262 0.1218 0.4290 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5255(4) 0.1213(2) 0.40148(13) 0.0306(11) Uani 1 1 d . . . . .
C42 C 0.4727(5) 0.1239(2) 0.36325(14) 0.0404(13) Uani 1 1 d . . . . .
H42 H 0.4028 0.1337 0.3600 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5228(5) 0.1119(3) 0.33022(16) 0.0532(16) Uani 1 1 d . . . . .
H43 H 0.4877 0.1148 0.3042 0.064 Uiso 1 1 calc R U . . .
C44 C 0.6244(6) 0.0958(3) 0.33514(17) 0.0516(17) Uani 1 1 d . . . . .
H44 H 0.6583 0.0871 0.3125 0.062 Uiso 1 1 calc R U . . .
C45 C 0.6760(5) 0.0924(3) 0.37267(18) 0.0449(14) Uani 1 1 d . . . . .
H45 H 0.7452 0.0811 0.3759 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6268(4) 0.1056(2) 0.40614(15) 0.0344(11) Uani 1 1 d . . . . .
H46 H 0.6628 0.1037 0.4320 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4122(4) 0.0714(2) 0.46290(14) 0.0318(11) Uani 1 1 d . . . . .
C48 C 0.4106(4) 0.0610(2) 0.50373(14) 0.0355(12) Uani 1 1 d . . . . .
H48 H 0.4428 0.0878 0.5227 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3623(5) 0.0122(2) 0.51639(17) 0.0460(14) Uani 1 1 d . . . . .
H49 H 0.3602 0.0060 0.5441 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3169(5) -0.0279(3) 0.48953(18) 0.0500(15) Uani 1 1 d . . . . .
H50 H 0.2840 -0.0615 0.4987 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3197(5) -0.0190(3) 0.44940(18) 0.0500(15) Uani 1 1 d . . . . .
H51 H 0.2891 -0.0468 0.4308 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3669(4) 0.0305(2) 0.43568(15) 0.0397(13) Uani 1 1 d . . . . .
H52 H 0.3682 0.0365 0.4079 0.048 Uiso 1 1 calc R U . . .
Fe3 Fe 0.44647(6) 0.11542(3) 0.66314(2) 0.03648(17) Uani 1 1 d . . . . .
P3 P 0.30983(11) 0.23502(7) 0.68030(4) 0.0357(3) Uani 1 1 d . . . . .
C61 C 0.5219(4) 0.1446(2) 0.61466(13) 0.0318(11) Uani 1 1 d . . . . .
C62 C 0.4137(4) 0.1426(3) 0.60526(13) 0.0384(13) Uani 1 1 d . . . . .
H62 H 0.3716 0.1752 0.5974 0.046 Uiso 1 1 calc R U . . .
C63 C 0.3797(5) 0.0838(3) 0.60962(16) 0.0532(17) Uani 1 1 d . . . . .
H63 H 0.3120 0.0701 0.6044 0.064 Uiso 1 1 calc R U . . .
C64 C 0.4656(6) 0.0496(3) 0.62316(17) 0.0555(19) Uani 1 1 d . . . . .
H64 H 0.4650 0.0086 0.6287 0.067 Uiso 1 1 calc R U . . .
C65 C 0.5520(5) 0.0859(2) 0.62718(15) 0.0410(13) Uani 1 1 d . . . . .
H65 H 0.6188 0.0737 0.6366 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3672(4) 0.1668(2) 0.69805(14) 0.0363(12) Uani 1 1 d . . . . .
C67 C 0.3246(5) 0.1082(3) 0.69414(16) 0.0467(15) Uani 1 1 d . . . . .
H67 H 0.2579 0.0984 0.6830 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4002(5) 0.0681(3) 0.70982(16) 0.0498(16) Uani 1 1 d . . . . .
H68 H 0.3927 0.0266 0.7111 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4891(5) 0.1001(3) 0.72332(14) 0.0461(15) Uani 1 1 d . . . . .
H69 H 0.5515 0.0837 0.7346 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4684(4) 0.1608(3) 0.71713(14) 0.0374(12) Uani 1 1 d . . . . .
H70 H 0.5140 0.1921 0.7244 0.045 Uiso 1 1 calc R U . . .
C71 C 0.2824(4) 0.2725(3) 0.72557(15) 0.0429(14) Uani 1 1 d . . . . .
C72 C 0.2563(5) 0.3315(3) 0.72364(19) 0.0524(16) Uani 1 1 d . . . . .
H72 H 0.2525 0.3516 0.6988 0.063 Uiso 1 1 calc R U . . .
C73 C 0.2360(5) 0.3609(4) 0.7570(2) 0.069(2) Uani 1 1 d . . . . .
H73 H 0.2185 0.4014 0.7556 0.082 Uiso 1 1 calc R U . . .
C74 C 0.2410(6) 0.3314(5) 0.7931(2) 0.081(3) Uani 1 1 d . . . . .
H74 H 0.2262 0.3519 0.8163 0.097 Uiso 1 1 calc R U . . .
C75 C 0.2662(7) 0.2749(5) 0.7958(2) 0.089(3) Uani 1 1 d . . . . .
H75 H 0.2701 0.2557 0.8209 0.106 Uiso 1 1 calc R U . . .
C76 C 0.2870(6) 0.2434(4) 0.76201(17) 0.0620(19) Uani 1 1 d . . . . .
H76 H 0.3039 0.2028 0.7639 0.074 Uiso 1 1 calc R U . . .
C77 C 0.1876(4) 0.2142(3) 0.65527(16) 0.0435(14) Uani 1 1 d . . . . .
C78 C 0.1118(5) 0.1920(3) 0.67749(19) 0.0552(17) Uani 1 1 d . . . . .
H78 H 0.1246 0.1886 0.7057 0.066 Uiso 1 1 calc R U . . .
C79 C 0.0199(5) 0.1752(4) 0.6584(2) 0.065(2) Uani 1 1 d . . . . .
H79 H -0.0310 0.1604 0.6734 0.079 Uiso 1 1 calc R U . . .
C80 C 0.0009(6) 0.1799(4) 0.6170(2) 0.069(2) Uani 1 1 d . . . . .
H80 H -0.0629 0.1682 0.6040 0.083 Uiso 1 1 calc R U . . .
C81 C 0.0742(5) 0.2013(3) 0.59495(19) 0.0579(18) Uani 1 1 d . . . . .
H81 H 0.0612 0.2035 0.5667 0.070 Uiso 1 1 calc R U . . .
C82 C 0.1675(5) 0.2200(3) 0.61385(16) 0.0476(15) Uani 1 1 d . . . . .
H82 H 0.2169 0.2364 0.5987 0.057 Uiso 1 1 calc R U . . .
Fe4 Fe 0.73666(5) 0.27400(3) 0.48112(2) 0.02668(14) Uani 1 1 d . . . . .
P4 P 0.54444(10) 0.36258(5) 0.44813(3) 0.0256(2) Uani 1 1 d . . . . .
C91 C 0.6842(4) 0.2330(2) 0.53154(13) 0.0280(10) Uani 1 1 d . . . . .
C92 C 0.7856(4) 0.2133(2) 0.52534(14) 0.0328(11) Uani 1 1 d . . . . .
H92 H 0.8048 0.1738 0.5210 0.039 Uiso 1 1 calc R U . . .
C93 C 0.8504(4) 0.2623(3) 0.52687(15) 0.0381(12) Uani 1 1 d . . . . .
H93 H 0.9207 0.2614 0.5240 0.046 Uiso 1 1 calc R U . . .
C94 C 0.7925(4) 0.3140(2) 0.53355(15) 0.0377(12) Uani 1 1 d . . . . .
H94 H 0.8175 0.3531 0.5363 0.045 Uiso 1 1 calc R U . . .
C95 C 0.6914(4) 0.2959(2) 0.53521(13) 0.0289(10) Uani 1 1 d . . . . .
H95 H 0.6363 0.3215 0.5383 0.035 Uiso 1 1 calc R U . . .
C96 C 0.6553(4) 0.3224(2) 0.43810(13) 0.0287(10) Uani 1 1 d . . . . .
C97 C 0.6551(4) 0.2621(2) 0.42527(12) 0.0292(10) Uani 1 1 d . . . . .
H97 H 0.5963 0.2388 0.4187 0.035 Uiso 1 1 calc R U . . .
C98 C 0.7549(4) 0.2433(2) 0.42406(13) 0.0350(12) Uani 1 1 d . . . . .
H98 H 0.7756 0.2051 0.4171 0.042 Uiso 1 1 calc R U . . .
C99 C 0.8206(4) 0.2923(2) 0.43522(15) 0.0372(12) Uani 1 1 d . . . . .
H99 H 0.8925 0.2922 0.4369 0.045 Uiso 1 1 calc R U . . .
C100 C 0.7585(4) 0.3409(2) 0.44327(14) 0.0331(11) Uani 1 1 d . . . . .
H100 H 0.7818 0.3792 0.4508 0.040 Uiso 1 1 calc R U . . .
C101 C 0.4826(4) 0.3801(2) 0.39870(13) 0.0295(10) Uani 1 1 d . . . . .
C102 C 0.3794(4) 0.3892(2) 0.39305(15) 0.0364(12) Uani 1 1 d . . . . .
H102 H 0.3413 0.3884 0.4153 0.044 Uiso 1 1 calc R U . . .
C103 C 0.3304(5) 0.3998(2) 0.35495(18) 0.0462(14) Uani 1 1 d . . . . .
H103 H 0.2593 0.4062 0.3511 0.055 Uiso 1 1 calc R U . . .
C104 C 0.3875(5) 0.4006(3) 0.32248(16) 0.0497(16) Uani 1 1 d . . . . .
H104 H 0.3548 0.4069 0.2964 0.060 Uiso 1 1 calc R U . . .
C105 C 0.4898(5) 0.3923(3) 0.32798(16) 0.0518(16) Uani 1 1 d . . . . .
H105 H 0.5278 0.3932 0.3057 0.062 Uiso 1 1 calc R U . . .
C106 C 0.5388(4) 0.3825(2) 0.36593(14) 0.0374(12) Uani 1 1 d . . . . .
H106 H 0.6101 0.3775 0.3697 0.045 Uiso 1 1 calc R U . . .
C107 C 0.5948(4) 0.4307(2) 0.47028(13) 0.0271(10) Uani 1 1 d . . . . .
C108 C 0.6416(4) 0.4713(2) 0.44685(15) 0.0336(11) Uani 1 1 d . . . . .
H108 H 0.6437 0.4642 0.4192 0.040 Uiso 1 1 calc R U . . .
C109 C 0.6849(4) 0.5222(2) 0.46428(17) 0.0414(13) Uani 1 1 d . . . . .
H109 H 0.7161 0.5501 0.4486 0.050 Uiso 1 1 calc R U . . .
C110 C 0.6821(5) 0.5319(2) 0.50505(17) 0.0448(14) Uani 1 1 d . . . . .
H110 H 0.7126 0.5661 0.5173 0.054 Uiso 1 1 calc R U . . .
C111 C 0.6348(5) 0.4917(2) 0.52753(15) 0.0415(13) Uani 1 1 d . . . . .
H111 H 0.6327 0.4985 0.5552 0.050 Uiso 1 1 calc R U . . .
C112 C 0.5911(4) 0.4423(2) 0.51040(14) 0.0305(10) Uani 1 1 d . . . . .
H112 H 0.5579 0.4155 0.5262 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21810(16) 0.49508(9) 0.66700(8) 0.0806(6) Uani 1 1 d . . . . .
O1 O 0.2253(9) 0.5340(4) 0.6357(3) 0.163(4) Uani 1 1 d . . . . .
O2 O 0.2101(6) 0.4376(3) 0.6509(3) 0.143(3) Uani 1 1 d . . . . .
O3 O 0.1356(6) 0.5093(4) 0.6850(3) 0.172(4) Uani 1 1 d . . . . .
O4 O 0.3069(7) 0.5025(5) 0.6936(4) 0.186(5) Uani 1 1 d . . . . .
Cl2 Cl 0.95944(11) 0.12419(8) 0.45752(5) 0.0556(4) Uani 1 1 d . . . . .
O5 O 1.0413(4) 0.0863(2) 0.4520(2) 0.0855(18) Uani 1 1 d . . . . .
O6 O 0.9724(4) 0.1461(3) 0.49775(17) 0.093(2) Uani 1 1 d . . . . .
O7 O 0.8654(4) 0.0951(3) 0.4505(2) 0.093(2) Uani 1 1 d . . . . .
O8 O 0.9617(4) 0.1753(3) 0.4327(2) 0.101(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.150(5) . ?
Au1 P3 2.2894(14) . ?
Au1 Au2 2.7607(3) . ?
Au1 Fe1 2.9649(7) . ?
Au1 Au4 3.1247(3) . ?
Au2 C1 2.110(5) . ?
Au2 C31 2.123(4) . ?
Au2 Au3 2.7668(3) . ?
Au3 C31 2.149(5) . ?
Au3 P4 2.2875(12) . ?
Au3 Fe2 2.9482(7) . ?
Au3 Au6 3.2262(3) . ?
Au4 C61 2.159(5) . ?
Au4 P1 2.2902(12) . ?
Au4 Au5 2.7646(3) . ?
Au4 Fe3 2.9716(8) . ?
Au5 C91 2.115(5) . ?
Au5 C61 2.119(5) . ?
Au5 Au6 2.7636(3) . ?
Au6 C91 2.160(5) . ?
Au6 P2 2.2914(12) . ?
Au6 Fe4 2.9516(7) . ?
Fe1 C7 2.030(5) . ?
Fe1 C6 2.034(5) . ?
Fe1 C2 2.046(4) . ?
Fe1 C3 2.048(5) . ?
Fe1 C8 2.050(5) . ?
Fe1 C4 2.057(5) . ?
Fe1 C5 2.072(5) . ?
Fe1 C9 2.074(5) . ?
Fe1 C10 2.089(5) . ?
Fe1 C1 2.124(4) . ?
P1 C6 1.804(5) . ?
P1 C17 1.816(5) . ?
P1 C11 1.819(5) . ?
C1 C2 1.445(7) . ?
C1 C5 1.451(7) . ?
C2 C3 1.402(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.432(7) . ?
C6 C10 1.439(8) . ?
C7 C8 1.420(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.363(8) . ?
C11 C16 1.388(9) . ?
C12 C13 1.395(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.309(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.383(8) . ?
C17 C18 1.397(7) . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Fe2 C40 2.026(5) . ?
Fe2 C35 2.042(5) . ?
Fe2 C34 2.045(5) . ?
Fe2 C36 2.047(5) . ?
Fe2 C39 2.054(5) . ?
Fe2 C33 2.056(5) . ?
Fe2 C38 2.077(5) . ?
Fe2 C37 2.084(5) . ?
Fe2 C32 2.085(5) . ?
Fe2 C31 2.116(4) . ?
P2 C36 1.788(5) . ?
P2 C47 1.811(5) . ?
P2 C41 1.826(5) . ?
C31 C35 1.433(7) . ?
C31 C32 1.454(7) . ?
C32 C33 1.413(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.434(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.428(7) . ?
C36 C37 1.441(7) . ?
C37 C38 1.429(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.385(7) . ?
C41 C42 1.400(7) . ?
C42 C43 1.386(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(7) . ?
C47 C48 1.400(6) . ?
C48 C49 1.374(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Fe3 C67 2.028(6) . ?
Fe3 C66 2.034(5) . ?
Fe3 C62 2.049(5) . ?
Fe3 C64 2.050(6) . ?
Fe3 C63 2.053(5) . ?
Fe3 C68 2.057(5) . ?
Fe3 C65 2.064(6) . ?
Fe3 C69 2.077(5) . ?
Fe3 C70 2.086(5) . ?
Fe3 C61 2.117(5) . ?
P3 C66 1.802(6) . ?
P3 C77 1.810(6) . ?
P3 C71 1.820(6) . ?
C61 C62 1.439(7) . ?
C61 C65 1.444(7) . ?
C62 C63 1.424(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.415(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.408(9) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C70 1.433(8) . ?
C66 C67 1.449(8) . ?
C67 C68 1.417(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.420(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.420(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.387(9) . ?
C71 C76 1.392(8) . ?
C72 C73 1.363(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.329(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.400(7) . ?
C77 C78 1.413(8) . ?
C78 C79 1.371(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
Fe4 C100 2.028(5) . ?
Fe4 C96 2.035(5) . ?
Fe4 C95 2.045(5) . ?
Fe4 C99 2.048(5) . ?
Fe4 C94 2.054(5) . ?
Fe4 C93 2.056(5) . ?
Fe4 C92 2.085(5) . ?
Fe4 C97 2.086(5) . ?
Fe4 C98 2.087(5) . ?
Fe4 C91 2.123(5) . ?
P4 C96 1.797(5) . ?
P4 C107 1.817(5) . ?
P4 C101 1.821(5) . ?
C91 C95 1.438(7) . ?
C91 C92 1.456(7) . ?
C92 C93 1.407(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.436(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.412(7) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C100 1.427(7) . ?
C96 C97 1.438(7) . ?
C97 C98 1.398(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.440(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.424(7) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.379(7) . ?
C101 C106 1.401(7) . ?
C102 C103 1.397(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.364(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(7) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.385(6) . ?
C107 C108 1.405(7) . ?
C108 C109 1.394(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.398(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.383(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.365(7) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
Cl1 O3 1.349(7) . ?
Cl1 O1 1.390(8) . ?
Cl1 O4 1.411(9) . ?
Cl1 O2 1.416(7) . ?
Cl2 O7 1.411(5) . ?
Cl2 O5 1.416(5) . ?
Cl2 O8 1.435(6) . ?
Cl2 O6 1.439(6) . ?

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 P3 171.20(14) . . ?
C1 Au1 Au2 48.97(12) . . ?
P3 Au1 Au2 132.52(3) . . ?
C1 Au1 Fe1 45.72(12) . . ?
P3 Au1 Fe1 132.38(4) . . ?
Au2 Au1 Fe1 94.557(14) . . ?
C1 Au1 Au4 93.72(13) . . ?
P3 Au1 Au4 94.61(4) . . ?
Au2 Au1 Au4 96.440(7) . . ?
Fe1 Au1 Au4 85.070(16) . . ?
C1 Au2 C31 175.16(19) . . ?
C1 Au2 Au1 50.23(13) . . ?
C31 Au2 Au1 130.44(13) . . ?
C1 Au2 Au3 130.76(13) . . ?
C31 Au2 Au3 50.05(13) . . ?
Au1 Au2 Au3 166.573(10) . . ?
C31 Au3 P4 171.72(14) . . ?
C31 Au3 Au2 49.23(11) . . ?
P4 Au3 Au2 132.23(3) . . ?
C31 Au3 Fe2 45.82(11) . . ?
P4 Au3 Fe2 132.60(3) . . ?
Au2 Au3 Fe2 94.842(14) . . ?
C31 Au3 Au6 91.82(13) . . ?
P4 Au3 Au6 96.04(3) . . ?
Au2 Au3 Au6 94.835(7) . . ?
Fe2 Au3 Au6 83.127(15) . . ?
C61 Au4 P1 171.40(15) . . ?
C61 Au4 Au5 49.12(12) . . ?
P1 Au4 Au5 132.56(3) . . ?
C61 Au4 Fe3 45.38(12) . . ?
P1 Au4 Fe3 132.61(3) . . ?
Au5 Au4 Fe3 94.356(15) . . ?
C61 Au4 Au1 93.42(14) . . ?
P1 Au4 Au1 94.70(3) . . ?
Au5 Au4 Au1 95.569(7) . . ?
Fe3 Au4 Au1 85.373(18) . . ?
C91 Au5 C61 175.2(2) . . ?
C91 Au5 Au6 50.45(12) . . ?
C61 Au5 Au6 129.97(13) . . ?
C91 Au5 Au4 130.60(13) . . ?
C61 Au5 Au4 50.38(13) . . ?
Au6 Au5 Au4 167.107(10) . . ?
C91 Au6 P2 172.76(14) . . ?
C91 Au6 Au5 49.02(12) . . ?
P2 Au6 Au5 132.57(3) . . ?
C91 Au6 Fe4 45.92(12) . . ?
P2 Au6 Fe4 132.44(3) . . ?
Au5 Au6 Fe4 94.764(14) . . ?
C91 Au6 Au3 91.17(13) . . ?
P2 Au6 Au3 95.57(3) . . ?
Au5 Au6 Au3 95.018(7) . . ?
Fe4 Au6 Au3 82.463(15) . . ?
C7 Fe1 C6 41.3(2) . . ?
C7 Fe1 C2 116.3(2) . . ?
C6 Fe1 C2 109.5(2) . . ?
C7 Fe1 C3 99.2(2) . . ?
C6 Fe1 C3 121.7(2) . . ?
C2 Fe1 C3 40.1(2) . . ?
C7 Fe1 C8 40.7(2) . . ?
C6 Fe1 C8 68.7(2) . . ?
C2 Fe1 C8 148.0(2) . . ?
C3 Fe1 C8 111.9(2) . . ?
C7 Fe1 C4 117.0(2) . . ?
C6 Fe1 C4 156.2(2) . . ?
C2 Fe1 C4 68.0(2) . . ?
C3 Fe1 C4 41.0(3) . . ?
C8 Fe1 C4 100.5(2) . . ?
C7 Fe1 C5 155.6(2) . . ?
C6 Fe1 C5 163.0(2) . . ?
C2 Fe1 C5 67.8(2) . . ?
C3 Fe1 C5 67.9(2) . . ?
C8 Fe1 C5 123.0(2) . . ?
C4 Fe1 C5 39.9(2) . . ?
C7 Fe1 C9 68.3(2) . . ?
C6 Fe1 C9 68.6(2) . . ?
C2 Fe1 C9 171.3(2) . . ?
C3 Fe1 C9 148.4(2) . . ?
C8 Fe1 C9 40.1(2) . . ?
C4 Fe1 C9 117.3(2) . . ?
C5 Fe1 C9 111.3(2) . . ?
C7 Fe1 C10 68.4(2) . . ?
C6 Fe1 C10 40.8(2) . . ?
C2 Fe1 C10 133.2(2) . . ?
C3 Fe1 C10 162.4(2) . . ?
C8 Fe1 C10 67.4(2) . . ?
C4 Fe1 C10 155.7(2) . . ?
C5 Fe1 C10 128.2(2) . . ?
C9 Fe1 C10 40.1(2) . . ?
C7 Fe1 C1 155.1(2) . . ?
C6 Fe1 C1 126.69(19) . . ?
C2 Fe1 C1 40.48(19) . . ?
C3 Fe1 C1 67.9(2) . . ?
C8 Fe1 C1 163.1(2) . . ?
C4 Fe1 C1 67.9(2) . . ?
C5 Fe1 C1 40.43(18) . . ?
C9 Fe1 C1 133.3(2) . . ?
C10 Fe1 C1 118.2(2) . . ?
C7 Fe1 Au1 133.21(15) . . ?
C6 Fe1 Au1 92.06(15) . . ?
C2 Fe1 Au1 75.80(14) . . ?
C3 Fe1 Au1 112.62(16) . . ?
C8 Fe1 Au1 135.22(18) . . ?
C4 Fe1 Au1 109.46(17) . . ?
C5 Fe1 Au1 71.00(15) . . ?
C9 Fe1 Au1 95.66(18) . . ?
C10 Fe1 Au1 71.82(15) . . ?
C1 Fe1 Au1 46.43(13) . . ?
C6 P1 C17 103.2(3) . . ?
C6 P1 C11 103.9(2) . . ?
C17 P1 C11 105.3(2) . . ?
C6 P1 Au4 115.97(16) . . ?
C17 P1 Au4 116.38(17) . . ?
C11 P1 Au4 110.76(18) . . ?
C2 C1 C5 105.0(4) . . ?
C2 C1 Au2 115.1(3) . . ?
C5 C1 Au2 121.4(3) . . ?
C2 C1 Fe1 66.8(2) . . ?
C5 C1 Fe1 67.9(3) . . ?
Au2 C1 Fe1 167.5(3) . . ?
C2 C1 Au1 122.0(3) . . ?
C5 C1 Au1 112.2(3) . . ?
Au2 C1 Au1 80.80(17) . . ?
Fe1 C1 Au1 87.85(16) . . ?
C3 C2 C1 110.0(5) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 Fe1 72.7(3) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 123.8 . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 Fe1 69.9(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 125.8 . . ?
C5 C4 C3 107.8(5) . . ?
C5 C4 Fe1 70.6(3) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 109.4(5) . . ?
C4 C5 Fe1 69.4(3) . . ?
C1 C5 Fe1 71.7(3) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Fe1 C5 H5 125.1 . . ?
C7 C6 C10 107.5(5) . . ?
C7 C6 P1 127.6(4) . . ?
C10 C6 P1 124.8(4) . . ?
C7 C6 Fe1 69.2(3) . . ?
C10 C6 Fe1 71.6(3) . . ?
P1 C6 Fe1 120.9(2) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 Fe1 70.4(3) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.5 . . ?
C9 C8 C7 108.9(5) . . ?
C9 C8 Fe1 70.9(3) . . ?
C7 C8 Fe1 68.9(3) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 108.0(5) . . ?
C8 C9 Fe1 69.0(3) . . ?
C10 C9 Fe1 70.5(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.8(5) . . ?
C9 C10 Fe1 69.4(3) . . ?
C6 C10 Fe1 67.5(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 128.5 . . ?
C12 C11 C16 118.6(5) . . ?
C12 C11 P1 122.8(5) . . ?
C16 C11 P1 118.6(4) . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.8(8) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 120.8(7) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 118.8(5) . . ?
C22 C17 P1 120.5(4) . . ?
C18 C17 P1 120.7(4) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C40 Fe2 C35 115.6(2) . . ?
C40 Fe2 C34 97.6(2) . . ?
C35 Fe2 C34 40.4(2) . . ?
C40 Fe2 C36 41.1(2) . . ?
C35 Fe2 C36 108.5(2) . . ?
C34 Fe2 C36 119.5(2) . . ?
C40 Fe2 C39 40.8(2) . . ?
C35 Fe2 C39 147.4(2) . . ?
C34 Fe2 C39 110.6(2) . . ?
C36 Fe2 C39 69.0(2) . . ?
C40 Fe2 C33 115.2(2) . . ?
C35 Fe2 C33 68.2(2) . . ?
C34 Fe2 C33 40.9(2) . . ?
C36 Fe2 C33 153.9(2) . . ?
C39 Fe2 C33 99.4(2) . . ?
C40 Fe2 C38 67.9(2) . . ?
C35 Fe2 C38 171.4(2) . . ?
C34 Fe2 C38 148.1(2) . . ?
C36 Fe2 C38 68.5(2) . . ?
C39 Fe2 C38 40.1(2) . . ?
C33 Fe2 C38 118.2(2) . . ?
C40 Fe2 C37 68.1(2) . . ?
C35 Fe2 C37 132.5(2) . . ?
C34 Fe2 C37 160.3(2) . . ?
C36 Fe2 C37 40.83(18) . . ?
C39 Fe2 C37 67.9(2) . . ?
C33 Fe2 C37 157.2(2) . . ?
C38 Fe2 C37 40.2(2) . . ?
C40 Fe2 C32 154.0(2) . . ?
C35 Fe2 C32 67.8(2) . . ?
C34 Fe2 C32 67.8(2) . . ?
C36 Fe2 C32 165.0(2) . . ?
C39 Fe2 C32 122.3(2) . . ?
C33 Fe2 C32 39.9(2) . . ?
C38 Fe2 C32 112.9(2) . . ?
C37 Fe2 C32 130.5(2) . . ?
C40 Fe2 C31 154.8(2) . . ?
C35 Fe2 C31 40.27(19) . . ?
C34 Fe2 C31 67.9(2) . . ?
C36 Fe2 C31 127.40(19) . . ?
C39 Fe2 C31 162.7(2) . . ?
C33 Fe2 C31 67.9(2) . . ?
C38 Fe2 C31 134.8(2) . . ?
C37 Fe2 C31 119.62(19) . . ?
C32 Fe2 C31 40.47(19) . . ?
C40 Fe2 Au3 135.09(15) . . ?
C35 Fe2 Au3 76.19(14) . . ?
C34 Fe2 Au3 113.20(15) . . ?
C36 Fe2 Au3 94.22(14) . . ?
C39 Fe2 Au3 135.70(16) . . ?
C33 Fe2 Au3 109.35(16) . . ?
C38 Fe2 Au3 95.82(15) . . ?
C37 Fe2 Au3 73.02(13) . . ?
C32 Fe2 Au3 70.77(15) . . ?
C31 Fe2 Au3 46.74(13) . . ?
C36 P2 C47 103.0(2) . . ?
C36 P2 C41 103.2(2) . . ?
C47 P2 C41 106.9(2) . . ?
C36 P2 Au6 114.76(16) . . ?
C47 P2 Au6 116.94(16) . . ?
C41 P2 Au6 110.75(17) . . ?
C35 C31 C32 105.8(4) . . ?
C35 C31 Fe2 67.1(2) . . ?
C32 C31 Fe2 68.6(3) . . ?
C35 C31 Au2 114.2(3) . . ?
C32 C31 Au2 121.9(3) . . ?
Fe2 C31 Au2 166.5(3) . . ?
C35 C31 Au3 122.6(3) . . ?
C32 C31 Au3 111.2(3) . . ?
Fe2 C31 Au3 87.44(16) . . ?
Au2 C31 Au3 80.72(17) . . ?
C33 C32 C31 108.7(5) . . ?
C33 C32 Fe2 68.9(3) . . ?
C31 C32 Fe2 70.9(3) . . ?
C33 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
Fe2 C32 H32 126.1 . . ?
C32 C33 C34 108.1(5) . . ?
C32 C33 Fe2 71.2(3) . . ?
C34 C33 Fe2 69.1(3) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe2 C33 H33 125.4 . . ?
C35 C34 C33 107.7(5) . . ?
C35 C34 Fe2 69.7(3) . . ?
C33 C34 Fe2 70.0(3) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe2 C34 H34 125.8 . . ?
C34 C35 C31 109.6(5) . . ?
C34 C35 Fe2 69.9(3) . . ?
C31 C35 Fe2 72.6(3) . . ?
C34 C35 H35 125.2 . . ?
C31 C35 H35 125.2 . . ?
Fe2 C35 H35 123.9 . . ?
C40 C36 C37 106.6(4) . . ?
C40 C36 P2 128.8(4) . . ?
C37 C36 P2 124.5(4) . . ?
C40 C36 Fe2 68.7(3) . . ?
C37 C36 Fe2 71.0(3) . . ?
P2 C36 Fe2 122.4(2) . . ?
C38 C37 C36 108.0(5) . . ?
C38 C37 Fe2 69.7(3) . . ?
C36 C37 Fe2 68.2(3) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe2 C37 H37 127.7 . . ?
C39 C38 C37 108.5(5) . . ?
C39 C38 Fe2 69.1(3) . . ?
C37 C38 Fe2 70.2(3) . . ?
C39 C38 H38 125.7 . . ?
C37 C38 H38 125.7 . . ?
Fe2 C38 H38 126.6 . . ?
C38 C39 C40 107.6(5) . . ?
C38 C39 Fe2 70.8(3) . . ?
C40 C39 Fe2 68.5(3) . . ?
C38 C39 H39 126.2 . . ?
C40 C39 H39 126.2 . . ?
Fe2 C39 H39 126.0 . . ?
C39 C40 C36 109.3(5) . . ?
C39 C40 Fe2 70.7(3) . . ?
C36 C40 Fe2 70.3(3) . . ?
C39 C40 H40 125.4 . . ?
C36 C40 H40 125.4 . . ?
Fe2 C40 H40 125.3 . . ?
C46 C41 C42 119.8(5) . . ?
C46 C41 P2 119.2(4) . . ?
C42 C41 P2 120.9(4) . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.9(5) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C52 C47 C48 118.9(5) . . ?
C52 C47 P2 120.3(4) . . ?
C48 C47 P2 120.6(4) . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 121.1(5) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.6(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C67 Fe3 C66 41.8(2) . . ?
C67 Fe3 C62 114.7(2) . . ?
C66 Fe3 C62 108.0(2) . . ?
C67 Fe3 C64 116.3(3) . . ?
C66 Fe3 C64 155.6(3) . . ?
C62 Fe3 C64 67.8(3) . . ?
C67 Fe3 C63 97.6(3) . . ?
C66 Fe3 C63 120.7(3) . . ?
C62 Fe3 C63 40.6(2) . . ?
C64 Fe3 C63 40.3(3) . . ?
C67 Fe3 C68 40.6(3) . . ?
C66 Fe3 C68 68.9(2) . . ?
C62 Fe3 C68 146.9(2) . . ?
C64 Fe3 C68 100.9(2) . . ?
C63 Fe3 C68 110.7(2) . . ?
C67 Fe3 C65 155.3(2) . . ?
C66 Fe3 C65 162.9(2) . . ?
C62 Fe3 C65 68.0(2) . . ?
C64 Fe3 C65 40.0(2) . . ?
C63 Fe3 C65 67.9(3) . . ?
C68 Fe3 C65 123.9(2) . . ?
C67 Fe3 C69 68.3(2) . . ?
C66 Fe3 C69 68.5(2) . . ?
C62 Fe3 C69 171.5(2) . . ?
C64 Fe3 C69 118.7(3) . . ?
C63 Fe3 C69 147.8(3) . . ?
C68 Fe3 C69 40.2(2) . . ?
C65 Fe3 C69 113.0(2) . . ?
C67 Fe3 C70 68.5(2) . . ?
C66 Fe3 C70 40.7(2) . . ?
C62 Fe3 C70 132.6(2) . . ?
C64 Fe3 C70 157.0(3) . . ?
C63 Fe3 C70 161.3(3) . . ?
C68 Fe3 C70 67.4(2) . . ?
C65 Fe3 C70 129.5(2) . . ?
C69 Fe3 C70 39.9(2) . . ?
C67 Fe3 C61 153.7(2) . . ?
C66 Fe3 C61 125.9(2) . . ?
C62 Fe3 C61 40.4(2) . . ?
C64 Fe3 C61 67.5(2) . . ?
C63 Fe3 C61 68.0(2) . . ?
C68 Fe3 C61 164.2(2) . . ?
C65 Fe3 C61 40.4(2) . . ?
C69 Fe3 C61 135.0(2) . . ?
C70 Fe3 C61 119.1(2) . . ?
C67 Fe3 Au4 133.62(18) . . ?
C66 Fe3 Au4 91.88(15) . . ?
C62 Fe3 Au4 75.56(15) . . ?
C64 Fe3 Au4 109.41(17) . . ?
C63 Fe3 Au4 112.86(17) . . ?
C68 Fe3 Au4 136.26(18) . . ?
C65 Fe3 Au4 71.04(15) . . ?
C69 Fe3 Au4 96.64(18) . . ?
C70 Fe3 Au4 72.62(15) . . ?
C61 Fe3 Au4 46.57(13) . . ?
C66 P3 C77 104.8(3) . . ?
C66 P3 C71 103.9(3) . . ?
C77 P3 C71 105.2(3) . . ?
C66 P3 Au1 116.11(18) . . ?
C77 P3 Au1 115.31(19) . . ?
C71 P3 Au1 110.4(2) . . ?
C62 C61 C65 105.9(5) . . ?
C62 C61 Fe3 67.3(3) . . ?
C65 C61 Fe3 67.9(3) . . ?
C62 C61 Au5 114.3(3) . . ?
C65 C61 Au5 121.7(4) . . ?
Fe3 C61 Au5 167.3(3) . . ?
C62 C61 Au4 121.7(4) . . ?
C65 C61 Au4 112.2(4) . . ?
Fe3 C61 Au4 88.05(17) . . ?
Au5 C61 Au4 80.50(17) . . ?
C63 C62 C61 109.1(6) . . ?
C63 C62 Fe3 69.8(3) . . ?
C61 C62 Fe3 72.3(3) . . ?
C63 C62 H62 125.5 . . ?
C61 C62 H62 125.5 . . ?
Fe3 C62 H62 124.0 . . ?
C64 C63 C62 107.3(5) . . ?
C64 C63 Fe3 69.7(3) . . ?
C62 C63 Fe3 69.6(3) . . ?
C64 C63 H63 126.4 . . ?
C62 C63 H63 126.4 . . ?
Fe3 C63 H63 125.9 . . ?
C65 C64 C63 109.2(5) . . ?
C65 C64 Fe3 70.5(3) . . ?
C63 C64 Fe3 69.9(3) . . ?
C65 C64 H64 125.4 . . ?
C63 C64 H64 125.4 . . ?
Fe3 C64 H64 125.7 . . ?
C64 C65 C61 108.5(6) . . ?
C64 C65 Fe3 69.5(3) . . ?
C61 C65 Fe3 71.7(3) . . ?
C64 C65 H65 125.7 . . ?
C61 C65 H65 125.7 . . ?
Fe3 C65 H65 124.7 . . ?
C70 C66 C67 106.9(5) . . ?
C70 C66 P3 125.0(4) . . ?
C67 C66 P3 128.0(5) . . ?
C70 C66 Fe3 71.6(3) . . ?
C67 C66 Fe3 68.9(3) . . ?
P3 C66 Fe3 122.0(2) . . ?
C68 C67 C66 107.8(5) . . ?
C68 C67 Fe3 70.8(3) . . ?
C66 C67 Fe3 69.3(3) . . ?
C68 C67 H67 126.1 . . ?
C66 C67 H67 126.1 . . ?
Fe3 C67 H67 125.3 . . ?
C67 C68 C69 108.6(6) . . ?
C67 C68 Fe3 68.6(3) . . ?
C69 C68 Fe3 70.7(3) . . ?
C67 C68 H68 125.7 . . ?
C69 C68 H68 125.7 . . ?
Fe3 C68 H68 126.6 . . ?
C70 C69 C68 108.2(6) . . ?
C70 C69 Fe3 70.4(3) . . ?
C68 C69 Fe3 69.2(3) . . ?
C70 C69 H69 125.9 . . ?
C68 C69 H69 125.9 . . ?
Fe3 C69 H69 126.1 . . ?
C69 C70 C66 108.4(5) . . ?
C69 C70 Fe3 69.7(3) . . ?
C66 C70 Fe3 67.7(3) . . ?
C69 C70 H70 125.8 . . ?
C66 C70 H70 125.8 . . ?
Fe3 C70 H70 128.4 . . ?
C72 C71 C76 119.2(6) . . ?
C72 C71 P3 119.1(4) . . ?
C76 C71 P3 121.7(5) . . ?
C73 C72 C71 120.5(7) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.6(8) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 121.0(7) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.8(8) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 118.8(8) . . ?
C71 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C82 C77 C78 119.6(5) . . ?
C82 C77 P3 120.3(5) . . ?
C78 C77 P3 120.1(4) . . ?
C79 C78 C77 120.0(6) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.2(7) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C81 C80 C79 120.4(6) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 120.4(6) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C77 119.4(6) . . ?
C81 C82 H82 120.3 . . ?
C77 C82 H82 120.3 . . ?
C100 Fe4 C96 41.1(2) . . ?
C100 Fe4 C95 117.1(2) . . ?
C96 Fe4 C95 108.63(19) . . ?
C100 Fe4 C99 40.9(2) . . ?
C96 Fe4 C99 69.0(2) . . ?
C95 Fe4 C99 149.7(2) . . ?
C100 Fe4 C94 98.4(2) . . ?
C96 Fe4 C94 119.2(2) . . ?
C95 Fe4 C94 40.3(2) . . ?
C99 Fe4 C94 112.7(2) . . ?
C100 Fe4 C93 115.2(2) . . ?
C96 Fe4 C93 153.5(2) . . ?
C95 Fe4 C93 68.0(2) . . ?
C99 Fe4 C93 100.2(2) . . ?
C94 Fe4 C93 40.9(2) . . ?
C100 Fe4 C92 153.3(2) . . ?
C96 Fe4 C92 165.6(2) . . ?
C95 Fe4 C92 67.8(2) . . ?
C99 Fe4 C92 121.5(2) . . ?
C94 Fe4 C92 67.8(2) . . ?
C93 Fe4 C92 39.7(2) . . ?
C100 Fe4 C97 68.0(2) . . ?
C96 Fe4 C97 40.82(19) . . ?
C95 Fe4 C97 131.5(2) . . ?
C99 Fe4 C97 67.4(2) . . ?
C94 Fe4 C97 159.7(2) . . ?
C93 Fe4 C97 158.1(2) . . ?
C92 Fe4 C97 130.6(2) . . ?
C100 Fe4 C98 68.3(2) . . ?
C96 Fe4 C98 68.2(2) . . ?
C95 Fe4 C98 168.6(2) . . ?
C99 Fe4 C98 40.8(2) . . ?
C94 Fe4 C98 151.1(2) . . ?
C93 Fe4 C98 120.0(2) . . ?
C92 Fe4 C98 112.3(2) . . ?
C97 Fe4 C98 39.2(2) . . ?
C100 Fe4 C91 156.4(2) . . ?
C96 Fe4 C91 127.86(19) . . ?
C95 Fe4 C91 40.31(18) . . ?
C99 Fe4 C91 161.6(2) . . ?
C94 Fe4 C91 67.9(2) . . ?
C93 Fe4 C91 67.68(19) . . ?
C92 Fe4 C91 40.48(19) . . ?
C97 Fe4 C91 118.90(19) . . ?
C98 Fe4 C91 132.4(2) . . ?
C100 Fe4 Au6 134.93(15) . . ?
C96 Fe4 Au6 94.21(14) . . ?
C95 Fe4 Au6 76.10(14) . . ?
C99 Fe4 Au6 133.62(17) . . ?
C94 Fe4 Au6 113.18(15) . . ?
C93 Fe4 Au6 109.69(15) . . ?
C92 Fe4 Au6 71.40(15) . . ?
C97 Fe4 Au6 72.08(14) . . ?
C98 Fe4 Au6 92.99(15) . . ?
C91 Fe4 Au6 46.97(13) . . ?
C96 P4 C107 103.9(2) . . ?
C96 P4 C101 103.6(2) . . ?
C107 P4 C101 107.4(2) . . ?
C96 P4 Au3 114.04(16) . . ?
C107 P4 Au3 116.54(16) . . ?
C101 P4 Au3 110.35(17) . . ?
C95 C91 C92 105.5(4) . . ?
C95 C91 Au5 114.8(3) . . ?
C92 C91 Au5 122.0(3) . . ?
C95 C91 Fe4 66.9(3) . . ?
C92 C91 Fe4 68.3(3) . . ?
Au5 C91 Fe4 166.3(2) . . ?
C95 C91 Au6 121.7(3) . . ?
C92 C91 Au6 111.9(3) . . ?
Au5 C91 Au6 80.53(17) . . ?
Fe4 C91 Au6 87.11(16) . . ?
C93 C92 C91 108.7(5) . . ?
C93 C92 Fe4 69.0(3) . . ?
C91 C92 Fe4 71.2(3) . . ?
C93 C92 H92 125.6 . . ?
C91 C92 H92 125.6 . . ?
Fe4 C92 H92 125.8 . . ?
C92 C93 C94 108.6(5) . . ?
C92 C93 Fe4 71.3(3) . . ?
C94 C93 Fe4 69.5(3) . . ?
C92 C93 H93 125.7 . . ?
C94 C93 H93 125.7 . . ?
Fe4 C93 H93 125.1 . . ?
C95 C94 C93 107.2(5) . . ?
C95 C94 Fe4 69.5(3) . . ?
C93 C94 Fe4 69.6(3) . . ?
C95 C94 H94 126.4 . . ?
C93 C94 H94 126.4 . . ?
Fe4 C94 H94 126.1 . . ?
C94 C95 C91 109.9(5) . . ?
C94 C95 Fe4 70.2(3) . . ?
C91 C95 Fe4 72.8(3) . . ?
C94 C95 H95 125.0 . . ?
C91 C95 H95 125.0 . . ?
Fe4 C95 H95 123.6 . . ?
C100 C96 C97 106.8(4) . . ?
C100 C96 P4 128.6(4) . . ?
C97 C96 P4 124.5(4) . . ?
C100 C96 Fe4 69.2(3) . . ?
C97 C96 Fe4 71.5(3) . . ?
P4 C96 Fe4 121.5(2) . . ?
C98 C97 C96 109.2(5) . . ?
C98 C97 Fe4 70.4(3) . . ?
C96 C97 Fe4 67.7(3) . . ?
C98 C97 H97 125.4 . . ?
C96 C97 H97 125.4 . . ?
Fe4 C97 H97 128.1 . . ?
C97 C98 C99 107.8(5) . . ?
C97 C98 Fe4 70.4(3) . . ?
C99 C98 Fe4 68.2(3) . . ?
C97 C98 H98 126.1 . . ?
C99 C98 H98 126.1 . . ?
Fe4 C98 H98 126.9 . . ?
C100 C99 C98 107.6(5) . . ?
C100 C99 Fe4 68.8(3) . . ?
C98 C99 Fe4 71.1(3) . . ?
C100 C99 H99 126.2 . . ?
C98 C99 H99 126.2 . . ?
Fe4 C99 H99 125.5 . . ?
C99 C100 C96 108.5(5) . . ?
C99 C100 Fe4 70.3(3) . . ?
C96 C100 Fe4 69.7(3) . . ?
C99 C100 H100 125.8 . . ?
C96 C100 H100 125.8 . . ?
Fe4 C100 H100 125.8 . . ?
C102 C101 C106 119.5(4) . . ?
C102 C101 P4 120.1(4) . . ?
C106 C101 P4 120.4(4) . . ?
C101 C102 C103 120.7(5) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C102 C103 C104 118.9(6) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C105 C104 C103 120.6(5) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 120.4(6) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C101 119.9(6) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C112 C107 C108 119.4(4) . . ?
C112 C107 P4 120.9(4) . . ?
C108 C107 P4 119.7(4) . . ?
C109 C108 C107 119.8(5) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 119.5(5) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
C111 C110 C109 119.9(5) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C112 C111 C110 120.7(5) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C111 C112 C107 120.7(5) . . ?
C111 C112 H112 119.6 . . ?
C107 C112 H112 119.6 . . ?
O3 Cl1 O1 108.4(7) . . ?
O3 Cl1 O4 110.4(7) . . ?
O1 Cl1 O4 106.5(7) . . ?
O3 Cl1 O2 111.4(5) . . ?
O1 Cl1 O2 107.8(6) . . ?
O4 Cl1 O2 112.1(5) . . ?
O7 Cl2 O5 111.7(4) . . ?
O7 Cl2 O8 110.9(4) . . ?
O5 Cl2 O8 110.5(4) . . ?
O7 Cl2 O6 109.5(4) . . ?
O5 Cl2 O6 108.7(4) . . ?
O8 Cl2 O6 105.2(4) . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.147


