# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_p1_pl_renumbered_sq
_database_code_depnum_ccdc_archive 'CCDC 2021517'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C70 H24 Au Cl0 F33 Fe3 N3 O3 P3 S'
_chemical_formula_weight         2071.41

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'
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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6634(9)
_cell_length_b                   15.1030(9)
_cell_length_c                   19.1877(12)
_cell_angle_alpha                93.198(5)
_cell_angle_beta                 97.777(6)
_cell_angle_gamma                103.745(6)
_cell_volume                     3517.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    1841
_cell_measurement_theta_min      2.4220
_cell_measurement_theta_max      17.9410

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            23124
_diffrn_reflns_av_unetI/netI     0.3105
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         26.710
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             11822
_reflns_number_gt                4934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
one molecule of dichloroethane was squeezed from the unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11822
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.010
_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 0.34238(6) -0.34647(5) -0.27911(4) 0.0372(2) Uani 1 1 d . . . . .
Fe2 Fe 0.16642(19) -0.50280(17) -0.10693(12) 0.0369(7) Uani 1 1 d . . . . .
Fe3 Fe 0.4902(2) -0.17515(18) 0.11978(13) 0.0451(8) Uani 1 1 d . . . . .
Fe1 Fe 0.68829(19) -0.24011(18) -0.18166(12) 0.0407(7) Uani 1 1 d . . . . .
P2 P 0.1777(4) -0.4459(3) -0.2724(2) 0.0353(12) Uani 1 1 d . . . . .
P1 P 0.4844(4) -0.2398(3) -0.3125(2) 0.0339(12) Uani 1 1 d . . . . .
P3 P 0.2164(4) -0.2480(4) 0.1206(3) 0.0558(16) Uani 1 1 d . . . . .
F27 F -0.1117(9) -0.1242(8) 0.1878(6) 0.070(3) Uani 1 1 d . . . . .
F1 F 0.6157(8) -0.1360(7) -0.4201(5) 0.059(3) Uani 1 1 d . . . . .
F2 F 0.6931(9) -0.2061(8) -0.5252(6) 0.080(4) Uani 1 1 d . . . . .
F3 F 0.6813(9) -0.3883(7) -0.5419(5) 0.067(3) Uani 1 1 d . . . . .
F4 F 0.5932(8) -0.4968(8) -0.4498(5) 0.063(3) Uani 1 1 d . . . . .
F5 F 0.5040(8) -0.4342(7) -0.3475(5) 0.053(3) Uani 1 1 d . . . . .
F6 F 0.5258(8) -0.0252(6) -0.2925(5) 0.054(3) Uani 1 1 d . . . . .
F7 F 0.4231(9) 0.0788(8) -0.3683(5) 0.068(3) Uani 1 1 d . . . . .
F8 F 0.2622(9) 0.0043(7) -0.4778(6) 0.084(4) Uani 1 1 d . . . . .
F9 F 0.2045(9) -0.1819(8) -0.5095(6) 0.079(4) Uani 1 1 d . . . . .
F10 F 0.3106(7) -0.2853(7) -0.4356(5) 0.048(3) Uani 1 1 d . . . . .
F15 F -0.0302(8) -0.6009(7) -0.3167(4) 0.052(3) Uani 1 1 d . . . . .
F14 F -0.0487(10) -0.7737(7) -0.3604(5) 0.084(4) Uani 1 1 d . . . . .
F17 F -0.1496(9) -0.3223(10) -0.3841(6) 0.096(5) Uani 1 1 d . . . . .
F16 F -0.0349(8) -0.3726(8) -0.2740(5) 0.068(3) Uani 1 1 d . . . . .
F20 F 0.1954(8) -0.4599(6) -0.4231(4) 0.052(3) Uani 1 1 d . . . . .
F19 F 0.0843(9) -0.4003(7) -0.5326(5) 0.069(3) Uani 1 1 d . . . . .
F13 F 0.1334(12) -0.8366(8) -0.3656(6) 0.097(5) Uani 1 1 d . . . . .
F11 F 0.3554(8) -0.5473(7) -0.2860(5) 0.054(3) Uani 1 1 d . . . . .
F12 F 0.3324(11) -0.7199(7) -0.3312(5) 0.076(4) Uani 1 1 d . . . . .
F28 F -0.1527(8) -0.0705(8) 0.0537(6) 0.079(4) Uani 1 1 d . . . . .
F30 F 0.1430(9) -0.1683(9) -0.0050(6) 0.079(4) Uani 1 1 d . . . . .
F18 F -0.0898(9) -0.3361(9) -0.5142(5) 0.092(4) Uani 1 1 d . . . . .
F23 F 0.3761(13) -0.2557(11) 0.4248(6) 0.135(6) Uani 1 1 d . . . . .
F21 F 0.2459(9) -0.4032(8) 0.1988(6) 0.074(3) Uani 1 1 d . . . . .
F25 F 0.2558(8) -0.0901(7) 0.2465(5) 0.054(3) Uani 1 1 d . . . . .
F24 F 0.3338(10) -0.0993(10) 0.3806(6) 0.092(4) Uani 1 1 d . . . . .
F29 F -0.0232(9) -0.0935(8) -0.0403(6) 0.073(3) Uani 1 1 d . . . . .
F26 F 0.0477(8) -0.2041(8) 0.2193(5) 0.078(4) Uani 1 1 d . . . . .
F22 F 0.3173(12) -0.4114(11) 0.3322(7) 0.119(5) Uani 1 1 d . . . . .
N3 N 0.6068(11) -0.3094(10) -0.0090(8) 0.044(4) Uani 1 1 d . . . . .
N2 N 0.4375(11) -0.3987(10) 0.0227(7) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.4828(11) -0.4237(9) -0.0915(7) 0.033(4) Uani 1 1 d . . . . .
C42 C 0.0830(14) -0.4189(11) -0.3444(8) 0.037(4) Uani 1 1 d . U . . .
C33 C 0.0228(15) -0.4626(13) -0.1031(8) 0.048(5) Uani 1 1 d . . . . .
H4 H -0.0343 -0.4889 -0.0752 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7051(14) -0.1417(13) -0.2495(10) 0.049(5) Uani 1 1 d . . . . .
H5 H 0.7394 -0.1423 -0.2923 0.059 Uiso 1 1 calc R U . . .
C46 C 0.0548(16) -0.3936(13) -0.4686(10) 0.048(5) Uani 1 1 d . U . . .
C69 C 0.0822(16) -0.1549(14) 0.0454(10) 0.051(6) Uani 1 1 d . . . . .
C60 C 0.3062(19) -0.330(2) 0.3115(13) 0.076(7) Uani 1 1 d . . . . .
C47 C 0.1108(14) -0.4250(12) -0.4119(10) 0.043(5) Uani 1 1 d . U . . .
C51 C 0.6285(16) -0.1623(15) 0.1913(10) 0.060(6) Uani 1 1 d . . . . .
H12 H 0.6743 -0.1056 0.2176 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1557(16) -0.6145(12) -0.0523(10) 0.048(5) Uani 1 1 d . . . . .
H17 H 0.0893 -0.6481 -0.0353 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2492(18) -0.6054(13) -0.3033(9) 0.049(5) Uani 1 1 d . U . . .
C8 C 0.6346(14) -0.3818(14) -0.1941(9) 0.049(6) Uani 1 1 d . . . . .
H19 H 0.5651 -0.4194 -0.2203 0.059 Uiso 1 1 calc R U . . .
C67 C -0.0672(15) -0.1065(14) 0.0710(12) 0.054(6) Uani 1 1 d . . . . .
C4 C 0.6565(15) -0.3449(12) -0.1229(10) 0.047(5) Uani 1 1 d . . . . .
C40 C 0.0516(19) -0.7190(14) -0.3410(9) 0.052(5) Uani 1 1 d . U . . .
C49 C 0.4917(14) -0.2958(13) 0.1612(8) 0.041(5) Uani 1 1 d . . . . .
H26 H 0.4289 -0.3479 0.1623 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5514(13) -0.3738(13) -0.3889(8) 0.033(4) Uani 1 1 d . U . . .
C2 C 0.4164(13) -0.4403(12) -0.0417(9) 0.033(4) Uani 1 1 d . . . . .
C6 C 0.8155(14) -0.3012(12) -0.1646(9) 0.044(5) Uani 1 1 d . . . . .
H56 H 0.8925 -0.2736 -0.1685 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0046(16) -0.3829(13) -0.3372(10) 0.053(5) Uani 1 1 d . U . . .
C61 C 0.331(2) -0.255(2) 0.3597(13) 0.080(8) Uani 1 1 d . . . . .
C39 C 0.141(2) -0.7512(15) -0.3443(10) 0.058(5) Uani 1 1 d . U . . .
C50 C 0.5380(16) -0.2240(15) 0.2134(9) 0.054(6) Uani 1 1 d . . . . .
H79 H 0.5090 -0.2148 0.2574 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1181(15) -0.3886(12) -0.0781(8) 0.041(5) Uani 1 1 d . . . . .
H82 H 0.1361 -0.3537 -0.0317 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5311(15) -0.3338(14) 0.0358(9) 0.044(5) Uani 1 1 d . . . . .
C21 C 0.4476(15) -0.0665(13) -0.3466(8) 0.039(5) Uani 1 1 d . . . . .
C57 C 0.3756(15) -0.1768(12) 0.0348(9) 0.042(5) Uani 1 1 d . . . . .
H95 H 0.3447 -0.2279 -0.0016 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5954(15) -0.4058(15) -0.4420(9) 0.045(5) Uani 1 1 d . U . . .
C48 C 0.5582(15) -0.2775(14) 0.1056(10) 0.052(6) Uani 1 1 d . . . . .
C1 C 0.5765(14) -0.3597(13) -0.0719(10) 0.041(5) Uani 1 1 d . . . . .
C65 C 0.0366(18) -0.1687(16) 0.1571(10) 0.068(7) Uani 1 1 d . . . . .
C31 C 0.1215(12) -0.4414(12) -0.1936(8) 0.036(5) Uani 1 1 d . . . . .
C15 C 0.6049(13) -0.2258(15) -0.4249(9) 0.043(5) Uani 1 1 d . U . . .
C11 C 0.6812(15) -0.1196(12) -0.1367(9) 0.049(5) Uani 1 1 d . . . . .
H113 H 0.6974 -0.1008 -0.0859 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3162(15) -0.5119(13) -0.0591(9) 0.044(5) Uani 1 1 d . . . . .
C17 C 0.6409(14) -0.3527(16) -0.4883(9) 0.046(5) Uani 1 1 d . U . . .
C52 C 0.6413(13) -0.2000(12) 0.1256(9) 0.040(5) Uani 1 1 d . . . . .
H119 H 0.6978 -0.1735 0.0973 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2831(17) -0.1394(15) -0.4569(9) 0.051(6) Uani 1 1 d . . . . .
C7 C 0.7339(15) -0.3490(13) -0.2194(10) 0.055(6) Uani 1 1 d . . . . .
H122 H 0.7455 -0.3600 -0.2683 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5921(13) -0.1818(11) -0.2448(8) 0.036(5) Uani 1 1 d . . . . .
C55 C 0.4829(16) -0.0494(14) 0.0970(9) 0.054(6) Uani 1 1 d . . . . .
H131 H 0.5411 0.0067 0.1115 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0334(16) -0.3621(14) -0.4600(10) 0.053(5) Uani 1 1 d . U . . .
C14 C 0.5520(12) -0.2812(13) -0.3801(8) 0.033(4) Uani 1 1 d . U . . .
C66 C -0.0478(17) -0.1313(14) 0.1400(11) 0.055(6) Uani 1 1 d . . . . .
C44 C -0.0617(16) -0.3507(14) -0.3935(10) 0.055(5) Uani 1 1 d . U . . .
C32 C 0.0294(12) -0.4954(12) -0.1711(8) 0.034(5) Uani 1 1 d . . . . .
H146 H -0.0235 -0.5473 -0.1993 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5768(14) -0.1649(11) -0.1742(8) 0.037(5) Uani 1 1 d . . . . .
H150 H 0.5079 -0.1829 -0.1547 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1776(14) -0.3737(13) -0.1358(9) 0.044(5) Uani 1 1 d . . . . .
H157 H 0.2459 -0.3268 -0.1359 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3394(14) -0.1913(12) -0.4183(9) 0.037(5) Uani 1 1 d . . . . .
C62 C 0.315(2) -0.176(2) 0.3346(11) 0.086(9) Uani 1 1 d . . . . .
C23 C 0.3114(17) -0.0477(16) -0.4409(11) 0.057(6) Uani 1 1 d . . . . .
C56 C 0.4687(16) -0.1061(15) 0.0332(9) 0.054(6) Uani 1 1 d . . . . .
H163 H 0.5145 -0.0972 -0.0043 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7665(13) -0.2960(12) -0.1047(9) 0.040(5) Uani 1 1 d . . . . .
H164 H 0.8027 -0.2660 -0.0580 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6488(15) -0.2634(16) -0.4799(9) 0.050(5) Uani 1 1 d . U . . .
C58 C 0.2528(14) -0.2442(14) 0.2165(10) 0.049(6) Uani 1 1 d . . . . .
C63 C 0.2729(16) -0.1696(15) 0.2666(10) 0.054(6) Uani 1 1 d . . . . .
C12 C 0.7578(14) -0.1061(12) -0.1834(9) 0.044(5) Uani 1 1 d . U . . .
H178 H 0.8364 -0.0766 -0.1708 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0615(18) -0.6303(15) -0.3191(9) 0.050(5) Uani 1 1 d . U . . .
C22 C 0.3955(15) -0.0114(13) -0.3840(10) 0.042(5) Uani 1 1 d . . . . .
C30 C 0.2334(13) -0.5415(12) -0.0153(8) 0.037(5) Uani 1 1 d . . . . .
H189 H 0.2327 -0.5151 0.0324 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4000(15) -0.0830(13) 0.1319(10) 0.047(5) Uani 1 1 d . . . . .
H191 H 0.3913 -0.0561 0.1778 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2844(15) -0.5703(12) -0.1241(9) 0.042(5) Uani 1 1 d . . . . .
H194 H 0.3242 -0.5671 -0.1646 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4221(13) -0.1584(12) -0.3608(8) 0.035(5) Uani 1 1 d . . . . .
C64 C 0.1092(15) -0.1826(14) 0.1112(10) 0.057(6) Uani 1 1 d . . . . .
C53 C 0.3320(14) -0.1610(14) 0.0976(9) 0.043(5) Uani 1 1 d . . . . .
C59 C 0.2648(17) -0.3226(17) 0.2430(12) 0.068(7) Uani 1 1 d . . . . .
C36 C 0.1615(17) -0.5651(12) -0.2979(8) 0.043(5) Uani 1 1 d . U . . .
C28 C 0.1844(16) -0.6319(11) -0.1185(10) 0.047(5) Uani 1 1 d . . . . .
H241 H 0.1419 -0.6796 -0.1550 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2425(18) -0.6915(14) -0.3244(9) 0.041(4) Uani 1 1 d . U . . .
C68 C 0.0005(17) -0.1198(14) 0.0248(10) 0.056(6) Uani 1 1 d . . . . .
S1 S 0.2318(4) -0.1414(4) -0.2425(3) 0.0533(14) Uani 1 1 d . . . . .
F31 F 0.0679(11) -0.0926(10) -0.1964(8) 0.112(5) Uani 1 1 d . . . . .
F32 F 0.2171(12) -0.0656(9) -0.1204(7) 0.099(5) Uani 1 1 d . . . . .
F33 F 0.1114(9) -0.2007(9) -0.1488(6) 0.083(4) Uani 1 1 d . . . . .
O1 O 0.2555(10) -0.0536(9) -0.2692(7) 0.068(4) Uani 1 1 d . . . . .
O2 O 0.1584(10) -0.2128(9) -0.2906(7) 0.075(4) Uani 1 1 d . . . . .
O3 O 0.3228(10) -0.1670(9) -0.2030(7) 0.072(4) Uani 1 1 d . . . . .
C70 C 0.156(2) -0.1220(19) -0.1730(13) 0.075(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 P2 2.286(5) . ?
Au1 P1 2.300(5) . ?
Fe2 C32 2.017(13) . ?
Fe2 C28 2.019(17) . ?
Fe2 C29 2.023(17) . ?
Fe2 C30 2.024(15) . ?
Fe2 C31 2.028(16) . ?
Fe2 C26 2.031(17) . ?
Fe2 C34 2.035(17) . ?
Fe2 C35 2.034(18) . ?
Fe2 C27 2.050(17) . ?
Fe2 C33 2.059(17) . ?
Fe3 C48 1.962(17) . ?
Fe3 C55 1.99(2) . ?
Fe3 C54 2.022(18) . ?
Fe3 C57 2.026(15) . ?
Fe3 C52 2.025(16) . ?
Fe3 C49 2.032(17) . ?
Fe3 C56 2.031(17) . ?
Fe3 C51 2.036(17) . ?
Fe3 C50 2.051(17) . ?
Fe3 C53 2.056(17) . ?
Fe1 C9 1.989(16) . ?
Fe1 C4 1.989(19) . ?
Fe1 C11 1.997(19) . ?
Fe1 C7 1.998(18) . ?
Fe1 C5 2.004(16) . ?
Fe1 C12 2.010(18) . ?
Fe1 C13 2.022(17) . ?
Fe1 C10 2.025(17) . ?
Fe1 C6 2.038(16) . ?
Fe1 C8 2.07(2) . ?
P2 C31 1.761(16) . ?
P2 C36 1.796(19) . ?
P2 C42 1.833(17) . ?
P1 C9 1.773(16) . ?
P1 C14 1.807(16) . ?
P1 C20 1.840(17) . ?
P3 C58 1.829(19) . ?
P3 C53 1.841(19) . ?
P3 C64 1.855(19) . ?
F27 C66 1.32(2) . ?
F1 C15 1.33(2) . ?
F2 C16 1.34(2) . ?
F3 C17 1.350(19) . ?
F4 C18 1.37(2) . ?
F5 C19 1.331(18) . ?
F6 C21 1.343(17) . ?
F7 C22 1.330(18) . ?
F8 C23 1.298(19) . ?
F9 C24 1.331(19) . ?
F10 C25 1.388(17) . ?
F15 C41 1.35(2) . ?
F14 C40 1.33(2) . ?
F17 C44 1.31(2) . ?
F16 C43 1.332(19) . ?
F20 C47 1.337(18) . ?
F19 C46 1.335(19) . ?
F13 C39 1.31(2) . ?
F11 C37 1.41(2) . ?
F12 C38 1.329(19) . ?
F28 C67 1.335(19) . ?
F30 C69 1.351(18) . ?
F18 C45 1.314(18) . ?
F23 C61 1.30(2) . ?
F21 C59 1.40(2) . ?
F25 C63 1.34(2) . ?
F24 C62 1.38(3) . ?
F29 C68 1.350(18) . ?
F26 C65 1.34(2) . ?
F22 C60 1.34(2) . ?
N3 C1 1.35(2) . ?
N3 C3 1.37(2) . ?
N2 C2 1.318(18) . ?
N2 C3 1.33(2) . ?
N1 C1 1.334(19) . ?
N1 C2 1.352(19) . ?
C42 C43 1.37(2) . ?
C42 C47 1.39(2) . ?
C33 C32 1.390(19) . ?
C33 C34 1.44(2) . ?
C33 H4 0.9800 . ?
C13 C12 1.37(2) . ?
C13 C9 1.43(2) . ?
C13 H5 0.9800 . ?
C46 C45 1.34(2) . ?
C46 C47 1.39(2) . ?
C69 C68 1.30(2) . ?
C69 C64 1.38(2) . ?
C60 C59 1.37(3) . ?
C60 C61 1.37(3) . ?
C51 C52 1.40(2) . ?
C51 C50 1.43(2) . ?
C51 H12 0.9800 . ?
C29 C30 1.38(2) . ?
C29 C28 1.39(2) . ?
C29 H17 0.9800 . ?
C37 C38 1.32(2) . ?
C37 C36 1.40(2) . ?
C8 C7 1.40(2) . ?
C8 C4 1.41(2) . ?
C8 H19 0.9800 . ?
C67 C68 1.35(2) . ?
C67 C66 1.40(3) . ?
C4 C5 1.40(2) . ?
C4 C1 1.49(2) . ?
C40 C39 1.34(3) . ?
C40 C41 1.35(2) . ?
C49 C50 1.39(2) . ?
C49 C48 1.45(2) . ?
C49 H26 0.9800 . ?
C19 C18 1.34(2) . ?
C19 C14 1.40(2) . ?
C2 C26 1.44(2) . ?
C6 C5 1.38(2) . ?
C6 C7 1.40(2) . ?
C6 H56 0.9800 . ?
C43 C44 1.39(2) . ?
C61 C62 1.35(3) . ?
C39 C38 1.37(3) . ?
C50 H79 0.9800 . ?
C34 C35 1.42(2) . ?
C34 H82 0.9800 . ?
C3 C48 1.50(2) . ?
C21 C20 1.35(2) . ?
C21 C22 1.36(2) . ?
C57 C56 1.39(2) . ?
C57 C53 1.42(2) . ?
C57 H95 0.9800 . ?
C18 C17 1.33(2) . ?
C48 C52 1.37(2) . ?
C65 C66 1.33(3) . ?
C65 C64 1.40(2) . ?
C31 C32 1.39(2) . ?
C31 C35 1.45(2) . ?
C15 C14 1.36(2) . ?
C15 C16 1.41(2) . ?
C11 C12 1.40(2) . ?
C11 C10 1.41(2) . ?
C11 H113 0.9800 . ?
C26 C30 1.44(2) . ?
C26 C27 1.44(2) . ?
C17 C16 1.33(2) . ?
C52 H119 0.9800 . ?
C24 C23 1.35(2) . ?
C24 C25 1.36(2) . ?
C7 H122 0.9800 . ?
C9 C10 1.41(2) . ?
C55 C54 1.34(2) . ?
C55 C56 1.42(2) . ?
C55 H131 0.9800 . ?
C45 C44 1.38(2) . ?
C32 H146 0.9800 . ?
C10 H150 0.9800 . ?
C35 H157 0.9800 . ?
C25 C20 1.39(2) . ?
C62 C63 1.36(3) . ?
C23 C22 1.40(2) . ?
C56 H163 0.9800 . ?
C5 H164 0.9800 . ?
C58 C59 1.35(2) . ?
C58 C63 1.39(2) . ?
C12 H178 0.9800 . ?
C41 C36 1.40(2) . ?
C30 H189 0.9800 . ?
C54 C53 1.36(2) . ?
C54 H191 0.9800 . ?
C27 C28 1.40(2) . ?
C27 H194 0.9800 . ?
C28 H241 0.9800 . ?
S1 O1 1.428(13) . ?
S1 O3 1.434(11) . ?
S1 O2 1.436(12) . ?
S1 C70 1.80(2) . ?
F31 C70 1.32(2) . ?
F32 C70 1.31(2) . ?
F33 C70 1.33(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au1 P1 165.41(15) . . ?
C32 Fe2 C28 108.6(7) . . ?
C32 Fe2 C29 116.7(7) . . ?
C28 Fe2 C29 40.4(6) . . ?
C32 Fe2 C30 148.0(7) . . ?
C28 Fe2 C30 68.1(7) . . ?
C29 Fe2 C30 39.8(6) . . ?
C32 Fe2 C31 40.2(6) . . ?
C28 Fe2 C31 119.5(7) . . ?
C29 Fe2 C31 151.0(7) . . ?
C30 Fe2 C31 169.1(7) . . ?
C32 Fe2 C26 169.4(7) . . ?
C28 Fe2 C26 68.4(7) . . ?
C29 Fe2 C26 68.1(7) . . ?
C30 Fe2 C26 41.5(6) . . ?
C31 Fe2 C26 131.5(7) . . ?
C32 Fe2 C34 69.4(6) . . ?
C28 Fe2 C34 164.2(8) . . ?
C29 Fe2 C34 125.5(7) . . ?
C30 Fe2 C34 104.9(6) . . ?
C31 Fe2 C34 69.7(6) . . ?
C26 Fe2 C34 116.4(7) . . ?
C32 Fe2 C35 68.8(7) . . ?
C28 Fe2 C35 154.3(8) . . ?
C29 Fe2 C35 164.6(7) . . ?
C30 Fe2 C35 128.2(7) . . ?
C31 Fe2 C35 41.8(6) . . ?
C26 Fe2 C35 109.2(7) . . ?
C34 Fe2 C35 40.8(6) . . ?
C32 Fe2 C27 130.0(7) . . ?
C28 Fe2 C27 40.3(6) . . ?
C29 Fe2 C27 68.0(7) . . ?
C30 Fe2 C27 69.2(6) . . ?
C31 Fe2 C27 110.9(6) . . ?
C26 Fe2 C27 41.3(6) . . ?
C34 Fe2 C27 152.3(8) . . ?
C35 Fe2 C27 120.7(7) . . ?
C32 Fe2 C33 39.9(5) . . ?
C28 Fe2 C33 127.5(8) . . ?
C29 Fe2 C33 106.5(8) . . ?
C30 Fe2 C33 115.2(6) . . ?
C31 Fe2 C33 67.4(6) . . ?
C26 Fe2 C33 150.0(7) . . ?
C34 Fe2 C33 41.2(6) . . ?
C35 Fe2 C33 67.8(7) . . ?
C27 Fe2 C33 166.2(8) . . ?
C48 Fe3 C55 147.0(9) . . ?
C48 Fe3 C54 172.0(8) . . ?
C55 Fe3 C54 38.9(6) . . ?
C48 Fe3 C57 109.1(7) . . ?
C55 Fe3 C57 67.9(7) . . ?
C54 Fe3 C57 66.4(7) . . ?
C48 Fe3 C52 40.2(6) . . ?
C55 Fe3 C52 115.2(8) . . ?
C54 Fe3 C52 147.8(8) . . ?
C57 Fe3 C52 130.4(7) . . ?
C48 Fe3 C49 42.4(7) . . ?
C55 Fe3 C49 169.2(7) . . ?
C54 Fe3 C49 132.8(7) . . ?
C57 Fe3 C49 117.7(7) . . ?
C52 Fe3 C49 69.2(7) . . ?
C48 Fe3 C56 114.5(8) . . ?
C55 Fe3 C56 41.3(6) . . ?
C54 Fe3 C56 66.8(7) . . ?
C57 Fe3 C56 40.2(6) . . ?
C52 Fe3 C56 107.0(7) . . ?
C49 Fe3 C56 148.8(7) . . ?
C48 Fe3 C51 68.6(7) . . ?
C55 Fe3 C51 107.2(8) . . ?
C54 Fe3 C51 117.3(8) . . ?
C57 Fe3 C51 167.8(9) . . ?
C52 Fe3 C51 40.3(6) . . ?
C49 Fe3 C51 69.2(8) . . ?
C56 Fe3 C51 128.8(9) . . ?
C48 Fe3 C50 68.1(8) . . ?
C55 Fe3 C50 131.0(8) . . ?
C54 Fe3 C50 112.3(8) . . ?
C57 Fe3 C50 150.6(9) . . ?
C52 Fe3 C50 67.5(7) . . ?
C49 Fe3 C50 39.9(6) . . ?
C56 Fe3 C50 168.9(9) . . ?
C51 Fe3 C50 40.8(7) . . ?
C48 Fe3 C53 133.5(8) . . ?
C55 Fe3 C53 66.8(8) . . ?
C54 Fe3 C53 38.8(6) . . ?
C57 Fe3 C53 40.8(6) . . ?
C52 Fe3 C53 170.6(7) . . ?
C49 Fe3 C53 110.6(7) . . ?
C56 Fe3 C53 68.0(7) . . ?
C51 Fe3 C53 148.9(8) . . ?
C50 Fe3 C53 118.8(8) . . ?
C9 Fe1 C4 132.7(7) . . ?
C9 Fe1 C11 69.1(7) . . ?
C4 Fe1 C11 115.4(7) . . ?
C9 Fe1 C7 119.7(7) . . ?
C4 Fe1 C7 67.4(8) . . ?
C11 Fe1 C7 166.3(8) . . ?
C9 Fe1 C5 169.1(7) . . ?
C4 Fe1 C5 41.1(6) . . ?
C11 Fe1 C5 104.5(7) . . ?
C7 Fe1 C5 68.4(7) . . ?
C9 Fe1 C12 69.1(6) . . ?
C4 Fe1 C12 146.5(7) . . ?
C11 Fe1 C12 40.8(6) . . ?
C7 Fe1 C12 129.6(8) . . ?
C5 Fe1 C12 112.2(7) . . ?
C9 Fe1 C13 41.8(6) . . ?
C4 Fe1 C13 173.3(7) . . ?
C11 Fe1 C13 67.9(7) . . ?
C7 Fe1 C13 110.8(8) . . ?
C5 Fe1 C13 145.1(7) . . ?
C12 Fe1 C13 39.6(6) . . ?
C9 Fe1 C10 41.2(6) . . ?
C4 Fe1 C10 109.2(7) . . ?
C11 Fe1 C10 41.1(6) . . ?
C7 Fe1 C10 152.3(7) . . ?
C5 Fe1 C10 128.4(7) . . ?
C12 Fe1 C10 69.1(7) . . ?
C13 Fe1 C10 69.1(7) . . ?
C9 Fe1 C6 150.8(7) . . ?
C4 Fe1 C6 67.4(7) . . ?
C11 Fe1 C6 126.7(7) . . ?
C7 Fe1 C6 40.6(6) . . ?
C5 Fe1 C6 40.1(6) . . ?
C12 Fe1 C6 105.8(7) . . ?
C13 Fe1 C6 115.9(7) . . ?
C10 Fe1 C6 165.8(7) . . ?
C9 Fe1 C8 111.7(7) . . ?
C4 Fe1 C8 40.6(6) . . ?
C11 Fe1 C8 149.9(7) . . ?
C7 Fe1 C8 40.1(6) . . ?
C5 Fe1 C8 69.2(7) . . ?
C12 Fe1 C8 169.3(7) . . ?
C13 Fe1 C8 134.0(7) . . ?
C10 Fe1 C8 119.0(7) . . ?
C6 Fe1 C8 68.1(7) . . ?
C31 P2 C36 105.9(8) . . ?
C31 P2 C42 108.8(8) . . ?
C36 P2 C42 99.6(8) . . ?
C31 P2 Au1 118.5(6) . . ?
C36 P2 Au1 118.2(7) . . ?
C42 P2 Au1 103.8(5) . . ?
C9 P1 C14 105.2(7) . . ?
C9 P1 C20 111.0(8) . . ?
C14 P1 C20 100.1(7) . . ?
C9 P1 Au1 117.0(6) . . ?
C14 P1 Au1 115.5(6) . . ?
C20 P1 Au1 106.7(5) . . ?
C58 P3 C53 101.9(8) . . ?
C58 P3 C64 102.6(9) . . ?
C53 P3 C64 99.0(9) . . ?
C1 N3 C3 112.2(16) . . ?
C2 N2 C3 114.3(15) . . ?
C1 N1 C2 115.4(15) . . ?
C43 C42 C47 116.6(16) . . ?
C43 C42 P2 126.1(13) . . ?
C47 C42 P2 116.7(14) . . ?
C32 C33 C34 109.1(15) . . ?
C32 C33 Fe2 68.4(9) . . ?
C34 C33 Fe2 68.5(10) . . ?
C32 C33 H4 125.4 . . ?
C34 C33 H4 125.4 . . ?
Fe2 C33 H4 125.4 . . ?
C12 C13 C9 108.1(17) . . ?
C12 C13 Fe1 69.7(10) . . ?
C9 C13 Fe1 67.9(10) . . ?
C12 C13 H5 125.9 . . ?
C9 C13 H5 125.9 . . ?
Fe1 C13 H5 125.9 . . ?
F19 C46 C45 120.1(17) . . ?
F19 C46 C47 120.0(18) . . ?
C45 C46 C47 119.7(19) . . ?
C68 C69 F30 115.0(18) . . ?
C68 C69 C64 126.9(19) . . ?
F30 C69 C64 118.0(18) . . ?
F22 C60 C59 120(3) . . ?
F22 C60 C61 120(2) . . ?
C59 C60 C61 120(2) . . ?
F20 C47 C46 118.2(18) . . ?
F20 C47 C42 120.0(15) . . ?
C46 C47 C42 121.8(18) . . ?
C52 C51 C50 106.5(18) . . ?
C52 C51 Fe3 69.4(9) . . ?
C50 C51 Fe3 70.1(10) . . ?
C52 C51 H12 126.8 . . ?
C50 C51 H12 126.8 . . ?
Fe3 C51 H12 126.8 . . ?
C30 C29 C28 109.6(17) . . ?
C30 C29 Fe2 70.2(10) . . ?
C28 C29 Fe2 69.7(10) . . ?
C30 C29 H17 125.2 . . ?
C28 C29 H17 125.2 . . ?
Fe2 C29 H17 125.2 . . ?
C38 C37 C36 127(2) . . ?
C38 C37 F11 117(2) . . ?
C36 C37 F11 116.4(17) . . ?
C7 C8 C4 103.9(17) . . ?
C7 C8 Fe1 67.0(12) . . ?
C4 C8 Fe1 66.4(11) . . ?
C7 C8 H19 128.0 . . ?
C4 C8 H19 128.0 . . ?
Fe1 C8 H19 128.0 . . ?
F28 C67 C68 122.7(19) . . ?
F28 C67 C66 118(2) . . ?
C68 C67 C66 119.3(19) . . ?
C5 C4 C8 110.9(17) . . ?
C5 C4 C1 123.6(17) . . ?
C8 C4 C1 125.4(17) . . ?
C5 C4 Fe1 70.0(10) . . ?
C8 C4 Fe1 73.0(11) . . ?
C1 C4 Fe1 126.7(13) . . ?
F14 C40 C39 120(2) . . ?
F14 C40 C41 119(2) . . ?
C39 C40 C41 121(2) . . ?
C50 C49 C48 104.7(18) . . ?
C50 C49 Fe3 70.8(11) . . ?
C48 C49 Fe3 66.2(10) . . ?
C50 C49 H26 127.6 . . ?
C48 C49 H26 127.6 . . ?
Fe3 C49 H26 127.6 . . ?
F5 C19 C18 117.4(17) . . ?
F5 C19 C14 121.9(15) . . ?
C18 C19 C14 120.6(18) . . ?
N2 C2 N1 125.3(16) . . ?
N2 C2 C26 117.0(15) . . ?
N1 C2 C26 117.6(16) . . ?
C5 C6 C7 107.6(16) . . ?
C5 C6 Fe1 68.7(9) . . ?
C7 C6 Fe1 68.2(9) . . ?
C5 C6 H56 126.2 . . ?
C7 C6 H56 126.2 . . ?
Fe1 C6 H56 126.2 . . ?
F16 C43 C42 120.4(15) . . ?
F16 C43 C44 117.1(18) . . ?
C42 C43 C44 122.4(19) . . ?
F23 C61 C62 121(3) . . ?
F23 C61 C60 123(2) . . ?
C62 C61 C60 116(2) . . ?
F13 C39 C40 122(2) . . ?
F13 C39 C38 120(2) . . ?
C40 C39 C38 118(2) . . ?
C49 C50 C51 110.2(18) . . ?
C49 C50 Fe3 69.3(9) . . ?
C51 C50 Fe3 69.0(10) . . ?
C49 C50 H79 124.8 . . ?
C51 C50 H79 124.8 . . ?
Fe3 C50 H79 124.8 . . ?
C35 C34 C33 105.9(14) . . ?
C35 C34 Fe2 69.6(10) . . ?
C33 C34 Fe2 70.3(9) . . ?
C35 C34 H82 127.0 . . ?
C33 C34 H82 127.0 . . ?
Fe2 C34 H82 127.0 . . ?
N2 C3 N3 127.1(17) . . ?
N2 C3 C48 118.4(16) . . ?
N3 C3 C48 114.5(18) . . ?
F6 C21 C20 120.6(16) . . ?
F6 C21 C22 116.4(16) . . ?
C20 C21 C22 123.0(17) . . ?
C56 C57 C53 108.4(16) . . ?
C56 C57 Fe3 70.1(10) . . ?
C53 C57 Fe3 70.8(9) . . ?
C56 C57 H95 125.8 . . ?
C53 C57 H95 125.8 . . ?
Fe3 C57 H95 125.8 . . ?
C17 C18 C19 123(2) . . ?
C17 C18 F4 117.8(18) . . ?
C19 C18 F4 119.4(18) . . ?
C52 C48 C49 109.7(16) . . ?
C52 C48 C3 127.4(19) . . ?
C49 C48 C3 122.7(18) . . ?
C52 C48 Fe3 72.4(11) . . ?
C49 C48 Fe3 71.4(10) . . ?
C3 C48 Fe3 119.5(11) . . ?
N1 C1 N3 125.6(17) . . ?
N1 C1 C4 117.2(17) . . ?
N3 C1 C4 117.1(17) . . ?
C66 C65 F26 119(2) . . ?
C66 C65 C64 124(2) . . ?
F26 C65 C64 116(2) . . ?
C32 C31 C35 107.4(15) . . ?
C32 C31 P2 132.5(13) . . ?
C35 C31 P2 120.0(13) . . ?
C32 C31 Fe2 69.5(9) . . ?
C35 C31 Fe2 69.3(9) . . ?
P2 C31 Fe2 124.0(8) . . ?
F1 C15 C14 122.4(17) . . ?
F1 C15 C16 117.3(17) . . ?
C14 C15 C16 120(2) . . ?
C12 C11 C10 109.2(15) . . ?
C12 C11 Fe1 70.1(11) . . ?
C10 C11 Fe1 70.5(10) . . ?
C12 C11 H113 125.4 . . ?
C10 C11 H113 125.4 . . ?
Fe1 C11 H113 125.4 . . ?
C30 C26 C27 107.2(17) . . ?
C30 C26 C2 127.7(16) . . ?
C27 C26 C2 125.0(16) . . ?
C30 C26 Fe2 69.0(9) . . ?
C27 C26 Fe2 70.1(10) . . ?
C2 C26 Fe2 128.4(13) . . ?
C18 C17 C16 119(2) . . ?
C18 C17 F3 121(2) . . ?
C16 C17 F3 120.3(18) . . ?
C48 C52 C51 108.8(17) . . ?
C48 C52 Fe3 67.5(10) . . ?
C51 C52 Fe3 70.2(10) . . ?
C48 C52 H119 125.6 . . ?
C51 C52 H119 125.6 . . ?
Fe3 C52 H119 125.6 . . ?
F9 C24 C23 123.6(18) . . ?
F9 C24 C25 117.9(19) . . ?
C23 C24 C25 118.5(18) . . ?
C8 C7 C6 110.6(17) . . ?
C8 C7 Fe1 72.9(11) . . ?
C6 C7 Fe1 71.2(10) . . ?
C8 C7 H122 124.7 . . ?
C6 C7 H122 124.7 . . ?
Fe1 C7 H122 124.7 . . ?
C10 C9 C13 107.6(15) . . ?
C10 C9 P1 123.4(12) . . ?
C13 C9 P1 128.9(14) . . ?
C10 C9 Fe1 70.8(9) . . ?
C13 C9 Fe1 70.3(9) . . ?
P1 C9 Fe1 125.8(9) . . ?
C54 C55 C56 108(2) . . ?
C54 C55 Fe3 71.7(13) . . ?
C56 C55 Fe3 70.8(11) . . ?
C54 C55 H131 125.9 . . ?
C56 C55 H131 125.9 . . ?
Fe3 C55 H131 125.9 . . ?
F18 C45 C46 120.0(18) . . ?
F18 C45 C44 119.2(19) . . ?
C46 C45 C44 120.7(18) . . ?
C15 C14 C19 116.4(17) . . ?
C15 C14 P1 123.1(15) . . ?
C19 C14 P1 120.5(14) . . ?
F27 C66 C65 118(2) . . ?
F27 C66 C67 124(2) . . ?
C65 C66 C67 118(2) . . ?
F17 C44 C45 121.7(17) . . ?
F17 C44 C43 119.3(19) . . ?
C45 C44 C43 118(2) . . ?
C31 C32 C33 109.2(15) . . ?
C31 C32 Fe2 70.3(9) . . ?
C33 C32 Fe2 71.7(9) . . ?
C31 C32 H146 125.4 . . ?
C33 C32 H146 125.4 . . ?
Fe2 C32 H146 125.4 . . ?
C11 C10 C9 106.3(14) . . ?
C11 C10 Fe1 68.4(10) . . ?
C9 C10 Fe1 68.0(9) . . ?
C11 C10 H150 126.8 . . ?
C9 C10 H150 126.8 . . ?
Fe1 C10 H150 126.8 . . ?
C34 C35 C31 108.2(16) . . ?
C34 C35 Fe2 69.6(10) . . ?
C31 C35 Fe2 68.9(10) . . ?
C34 C35 H157 125.9 . . ?
C31 C35 H157 125.9 . . ?
Fe2 C35 H157 125.9 . . ?
C24 C25 F10 118.2(16) . . ?
C24 C25 C20 125.4(17) . . ?
F10 C25 C20 116.4(17) . . ?
C61 C62 C63 124(2) . . ?
C61 C62 F24 119(2) . . ?
C63 C62 F24 116(3) . . ?
F8 C23 C24 120(2) . . ?
F8 C23 C22 122(2) . . ?
C24 C23 C22 118.0(18) . . ?
C57 C56 C55 105.8(17) . . ?
C57 C56 Fe3 69.7(10) . . ?
C55 C56 Fe3 67.9(10) . . ?
C57 C56 H163 127.1 . . ?
C55 C56 H163 127.1 . . ?
Fe3 C56 H163 127.1 . . ?
C6 C5 C4 106.7(16) . . ?
C6 C5 Fe1 71.3(10) . . ?
C4 C5 Fe1 68.9(10) . . ?
C6 C5 H164 126.6 . . ?
C4 C5 H164 126.6 . . ?
Fe1 C5 H164 126.6 . . ?
C17 C16 F2 121.8(18) . . ?
C17 C16 C15 120.8(19) . . ?
F2 C16 C15 117.3(19) . . ?
C59 C58 C63 114.7(19) . . ?
C59 C58 P3 116.9(17) . . ?
C63 C58 P3 128.4(15) . . ?
F25 C63 C62 120(2) . . ?
F25 C63 C58 119.5(17) . . ?
C62 C63 C58 120(2) . . ?
C13 C12 C11 108.6(17) . . ?
C13 C12 Fe1 70.7(11) . . ?
C11 C12 Fe1 69.1(11) . . ?
C13 C12 H178 125.7 . . ?
C11 C12 H178 125.7 . . ?
Fe1 C12 H178 125.7 . . ?
F15 C41 C40 119(2) . . ?
F15 C41 C36 116.2(18) . . ?
C40 C41 C36 125(2) . . ?
F7 C22 C21 121.1(16) . . ?
F7 C22 C23 117.8(17) . . ?
C21 C22 C23 121.0(18) . . ?
C29 C30 C26 107.5(15) . . ?
C29 C30 Fe2 70.1(10) . . ?
C26 C30 Fe2 69.5(9) . . ?
C29 C30 H189 126.3 . . ?
C26 C30 H189 126.3 . . ?
Fe2 C30 H189 126.3 . . ?
C55 C54 C53 111.8(19) . . ?
C55 C54 Fe3 69.4(12) . . ?
C53 C54 Fe3 71.9(11) . . ?
C55 C54 H191 124.1 . . ?
C53 C54 H191 124.1 . . ?
Fe3 C54 H191 124.1 . . ?
C28 C27 C26 106.6(16) . . ?
C28 C27 Fe2 68.7(10) . . ?
C26 C27 Fe2 68.7(10) . . ?
C28 C27 H194 126.7 . . ?
C26 C27 H194 126.7 . . ?
Fe2 C27 H194 126.7 . . ?
C21 C20 C25 114.0(16) . . ?
C21 C20 P1 126.8(13) . . ?
C25 C20 P1 119.2(13) . . ?
C69 C64 C65 112.0(18) . . ?
C69 C64 P3 116.9(16) . . ?
C65 C64 P3 130.2(16) . . ?
C54 C53 C57 105.8(17) . . ?
C54 C53 P3 134.2(15) . . ?
C57 C53 P3 119.5(15) . . ?
C54 C53 Fe3 69.2(10) . . ?
C57 C53 Fe3 68.4(9) . . ?
P3 C53 Fe3 120.3(9) . . ?
C58 C59 C60 125(2) . . ?
C58 C59 F21 120.8(19) . . ?
C60 C59 F21 114(2) . . ?
C37 C36 C41 109.8(18) . . ?
C37 C36 P2 124.0(15) . . ?
C41 C36 P2 126.1(16) . . ?
C29 C28 C27 109.1(16) . . ?
C29 C28 Fe2 69.9(10) . . ?
C27 C28 Fe2 71.0(10) . . ?
C29 C28 H241 125.5 . . ?
C27 C28 H241 125.5 . . ?
Fe2 C28 H241 125.5 . . ?
C37 C38 F12 121(2) . . ?
C37 C38 C39 120(2) . . ?
F12 C38 C39 119.2(19) . . ?
C69 C68 F29 125(2) . . ?
C69 C68 C67 119.3(18) . . ?
F29 C68 C67 115.7(19) . . ?
O1 S1 O3 116.3(9) . . ?
O1 S1 O2 114.7(8) . . ?
O3 S1 O2 115.3(9) . . ?
O1 S1 C70 101.5(10) . . ?
O3 S1 C70 100.6(10) . . ?
O2 S1 C70 105.5(11) . . ?
F32 C70 F31 110(2) . . ?
F32 C70 F33 109(2) . . ?
F31 C70 F33 102(2) . . ?
F32 C70 S1 112.3(18) . . ?
F31 C70 S1 112.2(16) . . ?
F33 C70 S1 110.1(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P2 C42 C43 12.6(19) . . . . ?
C36 P2 C42 C43 123.1(17) . . . . ?
Au1 P2 C42 C43 -114.5(16) . . . . ?
C31 P2 C42 C47 -176.0(13) . . . . ?
C36 P2 C42 C47 -65.4(15) . . . . ?
Au1 P2 C42 C47 57.0(14) . . . . ?
F19 C46 C47 F20 1(3) . . . . ?
C45 C46 C47 F20 177.0(16) . . . . ?
F19 C46 C47 C42 179.7(15) . . . . ?
C45 C46 C47 C42 -5(3) . . . . ?
C43 C42 C47 F20 -179.7(16) . . . . ?
P2 C42 C47 F20 8(2) . . . . ?
C43 C42 C47 C46 2(3) . . . . ?
P2 C42 C47 C46 -170.4(14) . . . . ?
C7 C8 C4 C5 -3(2) . . . . ?
Fe1 C8 C4 C5 -60.1(13) . . . . ?
C7 C8 C4 C1 -179.8(17) . . . . ?
Fe1 C8 C4 C1 123.3(18) . . . . ?
C7 C8 C4 Fe1 56.8(13) . . . . ?
C3 N2 C2 N1 2(2) . . . . ?
C3 N2 C2 C26 179.6(14) . . . . ?
C1 N1 C2 N2 0(2) . . . . ?
C1 N1 C2 C26 -177.2(14) . . . . ?
C47 C42 C43 F16 -178.4(16) . . . . ?
P2 C42 C43 F16 -7(3) . . . . ?
C47 C42 C43 C44 -2(3) . . . . ?
P2 C42 C43 C44 169.4(14) . . . . ?
F22 C60 C61 F23 7(4) . . . . ?
C59 C60 C61 F23 -176(2) . . . . ?
F22 C60 C61 C62 -178(2) . . . . ?
C59 C60 C61 C62 -2(4) . . . . ?
F14 C40 C39 F13 -1(3) . . . . ?
C41 C40 C39 F13 -179.7(16) . . . . ?
F14 C40 C39 C38 179.3(14) . . . . ?
C41 C40 C39 C38 0(3) . . . . ?
C48 C49 C50 C51 0.9(19) . . . . ?
Fe3 C49 C50 C51 -56.9(13) . . . . ?
C48 C49 C50 Fe3 57.8(11) . . . . ?
C52 C51 C50 C49 -3(2) . . . . ?
Fe3 C51 C50 C49 57.1(12) . . . . ?
C52 C51 C50 Fe3 -60.2(11) . . . . ?
C32 C33 C34 C35 4.5(18) . . . . ?
Fe2 C33 C34 C35 60.8(11) . . . . ?
C32 C33 C34 Fe2 -56.3(11) . . . . ?
C2 N2 C3 N3 -2(2) . . . . ?
C2 N2 C3 C48 175.2(14) . . . . ?
C1 N3 C3 N2 0(2) . . . . ?
C1 N3 C3 C48 -177.5(14) . . . . ?
F5 C19 C18 C17 177.3(15) . . . . ?
C14 C19 C18 C17 0(3) . . . . ?
F5 C19 C18 F4 -2(2) . . . . ?
C14 C19 C18 F4 -179.6(14) . . . . ?
C50 C49 C48 C52 1.8(19) . . . . ?
Fe3 C49 C48 C52 62.6(13) . . . . ?
C50 C49 C48 C3 -174.5(15) . . . . ?
Fe3 C49 C48 C3 -113.7(16) . . . . ?
C50 C49 C48 Fe3 -60.8(11) . . . . ?
N2 C3 C48 C52 -170.1(16) . . . . ?
N3 C3 C48 C52 8(2) . . . . ?
N2 C3 C48 C49 5(2) . . . . ?
N3 C3 C48 C49 -176.6(15) . . . . ?
N2 C3 C48 Fe3 -80(2) . . . . ?
N3 C3 C48 Fe3 97.6(17) . . . . ?
C2 N1 C1 N3 -3(2) . . . . ?
C2 N1 C1 C4 174.9(14) . . . . ?
C3 N3 C1 N1 3(2) . . . . ?
C3 N3 C1 C4 -175.0(14) . . . . ?
C5 C4 C1 N1 -165.3(15) . . . . ?
C8 C4 C1 N1 11(3) . . . . ?
Fe1 C4 C1 N1 105.6(18) . . . . ?
C5 C4 C1 N3 13(3) . . . . ?
C8 C4 C1 N3 -171.3(16) . . . . ?
Fe1 C4 C1 N3 -76.6(19) . . . . ?
C36 P2 C31 C32 -39.0(18) . . . . ?
C42 P2 C31 C32 67.3(18) . . . . ?
Au1 P2 C31 C32 -174.6(14) . . . . ?
C36 P2 C31 C35 137.8(14) . . . . ?
C42 P2 C31 C35 -115.9(13) . . . . ?
Au1 P2 C31 C35 2.2(15) . . . . ?
C36 P2 C31 Fe2 53.6(13) . . . . ?
C42 P2 C31 Fe2 159.9(10) . . . . ?
Au1 P2 C31 Fe2 -82.0(11) . . . . ?
N2 C2 C26 C30 3(3) . . . . ?
N1 C2 C26 C30 -179.8(15) . . . . ?
N2 C2 C26 C27 -174.0(15) . . . . ?
N1 C2 C26 C27 4(2) . . . . ?
N2 C2 C26 Fe2 94.7(17) . . . . ?
N1 C2 C26 Fe2 -87.8(18) . . . . ?
C19 C18 C17 C16 4(3) . . . . ?
F4 C18 C17 C16 -176.8(16) . . . . ?
C19 C18 C17 F3 -178.1(14) . . . . ?
F4 C18 C17 F3 1(2) . . . . ?
C49 C48 C52 C51 -4(2) . . . . ?
C3 C48 C52 C51 172.2(16) . . . . ?
Fe3 C48 C52 C51 58.2(12) . . . . ?
C49 C48 C52 Fe3 -62.0(12) . . . . ?
C3 C48 C52 Fe3 114.1(18) . . . . ?
C50 C51 C52 C48 4.2(19) . . . . ?
Fe3 C51 C52 C48 -56.5(12) . . . . ?
C50 C51 C52 Fe3 60.7(12) . . . . ?
C4 C8 C7 C6 5(2) . . . . ?
Fe1 C8 C7 C6 61.6(13) . . . . ?
C4 C8 C7 Fe1 -56.5(12) . . . . ?
C5 C6 C7 C8 -5(2) . . . . ?
Fe1 C6 C7 C8 -62.6(14) . . . . ?
C5 C6 C7 Fe1 57.4(13) . . . . ?
C12 C13 C9 C10 3(2) . . . . ?
Fe1 C13 C9 C10 61.3(12) . . . . ?
C12 C13 C9 P1 -178.8(13) . . . . ?
Fe1 C13 C9 P1 -120.6(15) . . . . ?
C12 C13 C9 Fe1 -58.2(13) . . . . ?
C14 P1 C9 C10 -158.8(15) . . . . ?
C20 P1 C9 C10 93.7(15) . . . . ?
Au1 P1 C9 C10 -29.1(17) . . . . ?
C14 P1 C9 C13 23.3(19) . . . . ?
C20 P1 C9 C13 -84.1(18) . . . . ?
Au1 P1 C9 C13 153.1(14) . . . . ?
C14 P1 C9 Fe1 -69.4(12) . . . . ?
C20 P1 C9 Fe1 -176.9(9) . . . . ?
Au1 P1 C9 Fe1 60.3(12) . . . . ?
F19 C46 C45 F18 -1(3) . . . . ?
C47 C46 C45 F18 -176.9(17) . . . . ?
F19 C46 C45 C44 -176.9(16) . . . . ?
C47 C46 C45 C44 7(3) . . . . ?
F1 C15 C14 C19 -176.9(14) . . . . ?
C16 C15 C14 C19 4(2) . . . . ?
F1 C15 C14 P1 4(2) . . . . ?
C16 C15 C14 P1 -175.1(12) . . . . ?
F5 C19 C14 C15 178.8(13) . . . . ?
C18 C19 C14 C15 -4(2) . . . . ?
F5 C19 C14 P1 -2(2) . . . . ?
C18 C19 C14 P1 175.6(12) . . . . ?
C9 P1 C14 C15 -75.6(14) . . . . ?
C20 P1 C14 C15 39.6(14) . . . . ?
Au1 P1 C14 C15 153.8(11) . . . . ?
C9 P1 C14 C19 104.9(13) . . . . ?
C20 P1 C14 C19 -139.9(12) . . . . ?
Au1 P1 C14 C19 -25.7(13) . . . . ?
F26 C65 C66 F27 5(3) . . . . ?
C64 C65 C66 F27 178.4(18) . . . . ?
F26 C65 C66 C67 -171.1(18) . . . . ?
C64 C65 C66 C67 2(3) . . . . ?
F28 C67 C66 F27 3(3) . . . . ?
C68 C67 C66 F27 -177.3(18) . . . . ?
F28 C67 C66 C65 178.9(18) . . . . ?
C68 C67 C66 C65 -1(3) . . . . ?
F18 C45 C44 F17 6(3) . . . . ?
C46 C45 C44 F17 -178.1(19) . . . . ?
F18 C45 C44 C43 176.8(18) . . . . ?
C46 C45 C44 C43 -8(3) . . . . ?
F16 C43 C44 F17 -8(3) . . . . ?
C42 C43 C44 F17 175.6(18) . . . . ?
F16 C43 C44 C45 -178.8(16) . . . . ?
C42 C43 C44 C45 5(3) . . . . ?
C35 C31 C32 C33 2.2(18) . . . . ?
P2 C31 C32 C33 179.3(13) . . . . ?
Fe2 C31 C32 C33 61.4(11) . . . . ?
C35 C31 C32 Fe2 -59.2(11) . . . . ?
P2 C31 C32 Fe2 117.9(15) . . . . ?
C34 C33 C32 C31 -4.2(18) . . . . ?
Fe2 C33 C32 C31 -60.6(11) . . . . ?
C34 C33 C32 Fe2 56.4(11) . . . . ?
C12 C11 C10 C9 2(2) . . . . ?
Fe1 C11 C10 C9 -57.7(11) . . . . ?
C12 C11 C10 Fe1 59.7(13) . . . . ?
C13 C9 C10 C11 -3.1(19) . . . . ?
P1 C9 C10 C11 178.7(13) . . . . ?
Fe1 C9 C10 C11 57.9(11) . . . . ?
C13 C9 C10 Fe1 -61.0(12) . . . . ?
P1 C9 C10 Fe1 120.8(13) . . . . ?
C33 C34 C35 C31 -3.0(18) . . . . ?
Fe2 C34 C35 C31 58.2(11) . . . . ?
C33 C34 C35 Fe2 -61.3(11) . . . . ?
C32 C31 C35 C34 0.6(19) . . . . ?
P2 C31 C35 C34 -176.9(11) . . . . ?
Fe2 C31 C35 C34 -58.7(12) . . . . ?
C32 C31 C35 Fe2 59.3(11) . . . . ?
P2 C31 C35 Fe2 -118.2(11) . . . . ?
F9 C24 C25 F10 -1(3) . . . . ?
C23 C24 C25 F10 -179.3(16) . . . . ?
F9 C24 C25 C20 -178.6(16) . . . . ?
C23 C24 C25 C20 3(3) . . . . ?
F23 C61 C62 C63 177(2) . . . . ?
C60 C61 C62 C63 2(4) . . . . ?
F23 C61 C62 F24 -8(4) . . . . ?
C60 C61 C62 F24 177(2) . . . . ?
F9 C24 C23 F8 -1(3) . . . . ?
C25 C24 C23 F8 177.8(16) . . . . ?
F9 C24 C23 C22 179.8(17) . . . . ?
C25 C24 C23 C22 -2(3) . . . . ?
C53 C57 C56 C55 2.1(19) . . . . ?
Fe3 C57 C56 C55 -58.6(12) . . . . ?
C53 C57 C56 Fe3 60.7(11) . . . . ?
C54 C55 C56 C57 -3(2) . . . . ?
Fe3 C55 C56 C57 59.7(12) . . . . ?
C54 C55 C56 Fe3 -62.4(14) . . . . ?
C7 C6 C5 C4 3(2) . . . . ?
Fe1 C6 C5 C4 60.1(12) . . . . ?
C7 C6 C5 Fe1 -57.1(12) . . . . ?
C8 C4 C5 C6 0(2) . . . . ?
C1 C4 C5 C6 176.9(16) . . . . ?
Fe1 C4 C5 C6 -61.6(12) . . . . ?
C8 C4 C5 Fe1 61.8(13) . . . . ?
C1 C4 C5 Fe1 -121.5(18) . . . . ?
C18 C17 C16 F2 -179.5(16) . . . . ?
F3 C17 C16 F2 2(3) . . . . ?
C18 C17 C16 C15 -3(3) . . . . ?
F3 C17 C16 C15 178.7(14) . . . . ?
F1 C15 C16 C17 -179.8(16) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
F1 C15 C16 F2 -3(2) . . . . ?
C14 C15 C16 F2 175.5(15) . . . . ?
C53 P3 C58 C59 -121.2(16) . . . . ?
C64 P3 C58 C59 136.5(16) . . . . ?
C53 P3 C58 C63 57.0(19) . . . . ?
C64 P3 C58 C63 -45(2) . . . . ?
C61 C62 C63 F25 178(2) . . . . ?
F24 C62 C63 F25 3(3) . . . . ?
C61 C62 C63 C58 -6(4) . . . . ?
F24 C62 C63 C58 179.3(19) . . . . ?
C59 C58 C63 F25 -175.2(17) . . . . ?
P3 C58 C63 F25 6(3) . . . . ?
C59 C58 C63 C62 8(3) . . . . ?
P3 C58 C63 C62 -170.1(17) . . . . ?
C9 C13 C12 C11 -2(2) . . . . ?
Fe1 C13 C12 C11 -58.9(13) . . . . ?
C9 C13 C12 Fe1 57.1(13) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
Fe1 C11 C12 C13 59.8(13) . . . . ?
C10 C11 C12 Fe1 -59.9(12) . . . . ?
F14 C40 C41 F15 1(2) . . . . ?
C39 C40 C41 F15 179.9(16) . . . . ?
F14 C40 C41 C36 -179.4(14) . . . . ?
C39 C40 C41 C36 0(3) . . . . ?
F6 C21 C22 F7 2(3) . . . . ?
C20 C21 C22 F7 -180.0(16) . . . . ?
F6 C21 C22 C23 -179.0(16) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
F8 C23 C22 F7 1(3) . . . . ?
C24 C23 C22 F7 -179.9(17) . . . . ?
F8 C23 C22 C21 -178.8(17) . . . . ?
C24 C23 C22 C21 1(3) . . . . ?
C28 C29 C30 C26 -1(2) . . . . ?
Fe2 C29 C30 C26 -59.7(12) . . . . ?
C28 C29 C30 Fe2 58.7(12) . . . . ?
C27 C26 C30 C29 0.2(19) . . . . ?
C2 C26 C30 C29 -177.0(16) . . . . ?
Fe2 C26 C30 C29 60.0(12) . . . . ?
C27 C26 C30 Fe2 -59.9(11) . . . . ?
C2 C26 C30 Fe2 123.0(18) . . . . ?
C56 C55 C54 C53 2(2) . . . . ?
Fe3 C55 C54 C53 -59.5(14) . . . . ?
C56 C55 C54 Fe3 61.8(13) . . . . ?
C30 C26 C27 C28 0.7(19) . . . . ?
C2 C26 C27 C28 177.9(16) . . . . ?
Fe2 C26 C27 C28 -58.5(12) . . . . ?
C30 C26 C27 Fe2 59.2(11) . . . . ?
C2 C26 C27 Fe2 -123.6(17) . . . . ?
F6 C21 C20 C25 179.8(14) . . . . ?
C22 C21 C20 C25 1(3) . . . . ?
F6 C21 C20 P1 0(2) . . . . ?
C22 C21 C20 P1 -178.3(13) . . . . ?
C24 C25 C20 C21 -3(3) . . . . ?
F10 C25 C20 C21 179.5(14) . . . . ?
C24 C25 C20 P1 177.1(15) . . . . ?
F10 C25 C20 P1 -1(2) . . . . ?
C9 P1 C20 C21 -3.3(18) . . . . ?
C14 P1 C20 C21 -114.1(16) . . . . ?
Au1 P1 C20 C21 125.2(15) . . . . ?
C9 P1 C20 C25 177.0(13) . . . . ?
C14 P1 C20 C25 66.2(14) . . . . ?
Au1 P1 C20 C25 -54.5(14) . . . . ?
C68 C69 C64 C65 0(3) . . . . ?
F30 C69 C64 C65 -177.1(17) . . . . ?
C68 C69 C64 P3 170.0(19) . . . . ?
F30 C69 C64 P3 -7(3) . . . . ?
C66 C65 C64 C69 -1(3) . . . . ?
F26 C65 C64 C69 171.8(17) . . . . ?
C66 C65 C64 P3 -169.8(17) . . . . ?
F26 C65 C64 P3 3(3) . . . . ?
C58 P3 C64 C69 165.6(16) . . . . ?
C53 P3 C64 C69 61.1(17) . . . . ?
C58 P3 C64 C65 -26(2) . . . . ?
C53 P3 C64 C65 -131(2) . . . . ?
C55 C54 C53 C57 -1(2) . . . . ?
Fe3 C54 C53 C57 -59.0(11) . . . . ?
C55 C54 C53 P3 170.7(15) . . . . ?
Fe3 C54 C53 P3 112.6(17) . . . . ?
C55 C54 C53 Fe3 58.1(14) . . . . ?
C56 C57 C53 C54 -0.8(19) . . . . ?
Fe3 C57 C53 C54 59.5(12) . . . . ?
C56 C57 C53 P3 -173.9(12) . . . . ?
Fe3 C57 C53 P3 -113.6(12) . . . . ?
C56 C57 C53 Fe3 -60.3(12) . . . . ?
C58 P3 C53 C54 -30(2) . . . . ?
C64 P3 C53 C54 76(2) . . . . ?
C58 P3 C53 C57 141.1(13) . . . . ?
C64 P3 C53 C57 -113.8(14) . . . . ?
C58 P3 C53 Fe3 60.2(12) . . . . ?
C64 P3 C53 Fe3 165.3(10) . . . . ?
C63 C58 C59 C60 -8(3) . . . . ?
P3 C58 C59 C60 170.5(19) . . . . ?
C63 C58 C59 F21 179.2(18) . . . . ?
P3 C58 C59 F21 -2(3) . . . . ?
F22 C60 C59 C58 -178(2) . . . . ?
C61 C60 C59 C58 5(4) . . . . ?
F22 C60 C59 F21 -5(3) . . . . ?
C61 C60 C59 F21 178(2) . . . . ?
C38 C37 C36 C41 0(3) . . . . ?
F11 C37 C36 C41 178.0(13) . . . . ?
C38 C37 C36 P2 -177.1(14) . . . . ?
F11 C37 C36 P2 1(2) . . . . ?
F15 C41 C36 C37 -179.9(14) . . . . ?
C40 C41 C36 C37 0(2) . . . . ?
F15 C41 C36 P2 -3(2) . . . . ?
C40 C41 C36 P2 177.0(14) . . . . ?
C31 P2 C36 C37 -117.8(15) . . . . ?
C42 P2 C36 C37 129.4(15) . . . . ?
Au1 P2 C36 C37 18.0(16) . . . . ?
C31 P2 C36 C41 66.1(16) . . . . ?
C42 P2 C36 C41 -46.7(16) . . . . ?
Au1 P2 C36 C41 -158.1(12) . . . . ?
C30 C29 C28 C27 2(2) . . . . ?
Fe2 C29 C28 C27 60.5(12) . . . . ?
C30 C29 C28 Fe2 -59.0(12) . . . . ?
C26 C27 C28 C29 -1.4(19) . . . . ?
Fe2 C27 C28 C29 -59.8(12) . . . . ?
C26 C27 C28 Fe2 58.5(11) . . . . ?
C36 C37 C38 F12 175.9(15) . . . . ?
F11 C37 C38 F12 -3(2) . . . . ?
C36 C37 C38 C39 0(3) . . . . ?
F11 C37 C38 C39 -178.0(14) . . . . ?
F13 C39 C38 C37 179.7(16) . . . . ?
C40 C39 C38 C37 0(3) . . . . ?
F13 C39 C38 F12 4(3) . . . . ?
C40 C39 C38 F12 -175.9(16) . . . . ?
F30 C69 C68 F29 -3(3) . . . . ?
C64 C69 C68 F29 -179.9(19) . . . . ?
F30 C69 C68 C67 177.9(18) . . . . ?
C64 C69 C68 C67 1(4) . . . . ?
F28 C67 C68 C69 179.8(19) . . . . ?
C66 C67 C68 C69 0(3) . . . . ?
F28 C67 C68 F29 0(3) . . . . ?
C66 C67 C68 F29 -179.5(16) . . . . ?
O1 S1 C70 F32 -68(2) . . . . ?
O3 S1 C70 F32 52(2) . . . . ?
O2 S1 C70 F32 172.4(17) . . . . ?
O1 S1 C70 F31 57(2) . . . . ?
O3 S1 C70 F31 177.0(19) . . . . ?
O2 S1 C70 F31 -63(2) . . . . ?
O1 S1 C70 F33 170.3(17) . . . . ?
O3 S1 C70 F33 -69.8(19) . . . . ?
O2 S1 C70 F33 50(2) . . . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.167



####################################################################### 
# 
# 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_p1_pl_prelim_renumbered
_database_code_depnum_ccdc_archive 'CCDC 2021518'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C71 H25.75 Ag Cl F33 Fe3 N3 O3 P3 S'
_chemical_formula_weight         2031.53

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'
Ag Ag -0.8971 1.1015 '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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7215(7)
_cell_length_b                   15.1519(9)
_cell_length_c                   19.1988(13)
_cell_angle_alpha                93.368(5)
_cell_angle_beta                 98.006(5)
_cell_angle_gamma                103.392(5)
_cell_volume                     3549.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    1942
_cell_measurement_theta_min      2.5110
_cell_measurement_theta_max      21.5810

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             1994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            21465
_diffrn_reflns_av_unetI/netI     0.2737
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             13499
_reflns_number_gt                5516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13499
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.2439
_refine_ls_R_factor_gt           0.1018
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.34690(7) 0.16665(7) 0.23462(5) 0.0309(3) Uani 1 1 d . . . . .
Fe3 Fe 0.48228(13) 0.32489(12) 0.62112(10) 0.0300(5) Uani 1 1 d . . . . .
Fe1 Fe 0.69561(12) 0.26506(12) 0.31851(9) 0.0288(5) Uani 1 1 d . . . . .
Fe2 Fe 0.16650(13) -0.00691(12) 0.39484(9) 0.0271(5) Uani 1 1 d . . . . .
S1 S 0.2510(3) 0.3487(3) 0.2659(2) 0.0526(11) Uani 1 1 d . . . . .
P2 P 0.1764(2) 0.0542(2) 0.23078(18) 0.0284(8) Uani 1 1 d . . . . .
P1 P 0.4935(2) 0.2661(2) 0.18740(18) 0.0275(8) Uani 1 1 d . . . . .
P3 P 0.2100(3) 0.2482(2) 0.62048(19) 0.0327(9) Uani 1 1 d . . . . .
F24 F 0.3137(6) 0.3882(7) 0.8841(4) 0.066(3) Uani 1 1 d . . . . .
F23 F 0.3541(8) 0.2316(7) 0.9284(5) 0.099(4) Uani 1 1 d . . . . .
F22 F 0.3127(7) 0.0828(7) 0.8339(5) 0.088(3) Uani 1 1 d . . . . .
F25 F 0.2431(5) 0.4006(5) 0.7485(4) 0.045(2) Uani 1 1 d . . . . .
F1 F 0.6244(6) 0.3625(5) 0.0779(4) 0.048(2) Uani 1 1 d . . . . .
F2 F 0.6984(7) 0.2856(6) -0.0277(4) 0.074(3) Uani 1 1 d . . . . .
F3 F 0.6795(6) 0.1030(5) -0.0412(4) 0.060(2) Uani 1 1 d . . . . .
F5 F 0.5003(5) 0.0699(5) 0.1536(4) 0.0394(19) Uani 1 1 d . . . . .
F9 F 0.1958(6) 0.3234(5) 0.0025(4) 0.058(2) Uani 1 1 d . . . . .
F10 F 0.3069(5) 0.2188(5) 0.0750(4) 0.0409(19) Uani 1 1 d . . . . .
F13 F 0.1477(8) -0.3314(5) 0.1320(4) 0.077(3) Uani 1 1 d . . . . .
F17 F -0.1507(8) 0.1757(10) 0.1185(6) 0.146(6) Uani 1 1 d . . . . .
F18 F -0.0922(7) 0.1636(9) -0.0114(5) 0.118(4) Uani 1 1 d . . . . .
F19 F 0.0859(6) 0.1017(5) -0.0296(4) 0.063(2) Uani 1 1 d . . . . .
F20 F 0.1961(6) 0.0449(5) 0.0801(4) 0.045(2) Uani 1 1 d . . . . .
F16 F -0.0350(6) 0.1273(7) 0.2288(4) 0.072(3) Uani 1 1 d . . . . .
F28 F -0.1555(5) 0.4321(5) 0.5570(4) 0.048(2) Uani 1 1 d . . . . .
F29 F -0.1187(5) 0.3734(5) 0.6880(4) 0.055(2) Uani 1 1 d . . . . .
F30 F 0.0365(5) 0.2872(5) 0.7183(4) 0.048(2) Uani 1 1 d . . . . .
F27 F -0.0254(5) 0.4079(5) 0.4612(4) 0.048(2) Uani 1 1 d . . . . .
F26 F 0.1373(5) 0.3272(5) 0.4941(4) 0.050(2) Uani 1 1 d . . . . .
F11 F 0.3587(5) -0.0395(5) 0.2173(4) 0.043(2) Uani 1 1 d . . . . .
F32 F 0.2271(8) 0.4239(6) 0.3848(5) 0.079(3) Uani 1 1 d . . . . .
F31 F 0.1071(6) 0.2986(6) 0.3484(5) 0.066(3) Uani 1 1 d . . . . .
F33 F 0.0962(8) 0.4198(7) 0.3006(6) 0.100(4) Uani 1 1 d . . . . .
F4 F 0.5873(5) -0.0015(5) 0.0531(4) 0.043(2) Uani 1 1 d . . . . .
F15 F -0.0281(6) -0.1024(5) 0.1807(4) 0.053(2) Uani 1 1 d . . . . .
F14 F -0.0393(7) -0.2749(5) 0.1340(4) 0.072(3) Uani 1 1 d . . . . .
F12 F 0.3462(7) -0.2107(5) 0.1708(4) 0.065(2) Uani 1 1 d . . . . .
F8 F 0.2630(6) 0.5083(5) 0.0257(5) 0.068(3) Uani 1 1 d . . . . .
F7 F 0.4403(6) 0.5853(5) 0.1236(4) 0.056(2) Uani 1 1 d . . . . .
F6 F 0.5514(5) 0.4825(5) 0.1971(4) 0.047(2) Uani 1 1 d . . . . .
F21 F 0.2450(5) 0.0936(5) 0.6976(5) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.2996(10) 0.4354(7) 0.2465(6) 0.099(5) Uani 1 1 d . . . . .
O2 O 0.1788(8) 0.2851(7) 0.2123(6) 0.069(3) Uani 1 1 d . . . . .
O1 O 0.3252(7) 0.3071(6) 0.3074(6) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.4405(7) 0.1043(7) 0.5239(5) 0.029(3) Uani 1 1 d . . . . .
N1 N 0.4798(7) 0.0834(6) 0.4057(5) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.6042(7) 0.1950(7) 0.4918(5) 0.026(2) Uani 1 1 d . . . . .
C67 C -0.0719(10) 0.3926(8) 0.5725(8) 0.035(4) Uani 1 1 d . . . . .
C65 C 0.0758(10) 0.3411(9) 0.5442(7) 0.033(3) Uani 1 1 d . . . . .
C59 C 0.2620(11) 0.1696(11) 0.7435(9) 0.045(4) Uani 1 1 d . . . . .
C44 C -0.0639(12) 0.1456(13) 0.1096(9) 0.077(6) Uani 1 1 d . . . . .
C36 C 0.1663(9) -0.0642(8) 0.2023(6) 0.027(3) Uani 1 1 d . . . . .
C39 C 0.1511(15) -0.2438(10) 0.1544(7) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.0848(9) 0.0820(9) 0.1605(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.4091(10) 0.4945(9) 0.1115(7) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.1926(9) -0.1346(8) 0.3821(8) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.1521 -0.1829 0.3455 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0674(13) -0.1246(10) 0.1812(7) 0.046(4) Uani 1 1 d . . . . .
C70 C 0.1662(13) 0.3747(12) 0.3275(10) 0.060(5) Uani 1 1 d . . . . .
C29 C 0.1649(9) -0.1198(8) 0.4489(7) 0.033(3) Uani 1 1 d . . . . .
H52 H 0.1013 -0.1558 0.4665 0.040 Uiso 1 1 calc R U . . .
C64 C 0.1010(9) 0.3110(9) 0.6100(7) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.6411(11) 0.1418(10) 0.0108(7) 0.043(4) Uani 1 1 d . . . . .
C55 C 0.4714(12) 0.4516(10) 0.5974(8) 0.052(4) Uani 1 1 d . . . . .
H71 H 0.5293 0.5075 0.6111 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5766(9) 0.1482(8) 0.4294(7) 0.026(3) Uani 1 1 d . . . . .
C63 C 0.2640(9) 0.3188(10) 0.7680(8) 0.040(4) Uani 1 1 d . . . . .
C16 C 0.6523(10) 0.2334(10) 0.0181(7) 0.041(4) Uani 1 1 d . . . . .
C68 C -0.0535(9) 0.3650(9) 0.6390(8) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.4193(9) 0.0645(8) 0.4578(7) 0.026(3) Uani 1 1 d . . . . .
C33 C 0.0168(9) 0.0214(9) 0.4006(7) 0.039(4) Uani 1 1 d . . . . .
H88 H -0.0389 -0.0076 0.4281 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5340(9) 0.1714(7) 0.5373(7) 0.023(3) Uani 1 1 d . . . . .
C40 C 0.0574(13) -0.2160(13) 0.1564(7) 0.055(5) Uani 1 1 d . . . . .
C21 C 0.4652(9) 0.4405(9) 0.1486(7) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.1168(9) 0.0540(8) 0.3092(6) 0.026(3) Uani 1 1 d . . . . .
C60 C 0.2989(12) 0.1618(13) 0.8121(10) 0.060(5) Uani 1 1 d . . . . .
C34 C 0.1046(9) 0.1002(9) 0.4223(7) 0.039(4) Uani 1 1 d . . . . .
H100 H 0.1208 0.1336 0.4693 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5334(9) 0.2780(9) 0.7143(7) 0.037(3) Uani 1 1 d . . . . .
H104 H 0.5043 0.2857 0.7583 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6113(9) 0.2703(9) 0.0719(7) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.2533(12) -0.1822(12) 0.1748(7) 0.049(4) Uani 1 1 d . . . . .
C4 C 0.6546(8) 0.1603(8) 0.3803(6) 0.025(3) Uani 1 1 d . . . . .
C43 C -0.0025(11) 0.1168(11) 0.1661(8) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.5505(9) 0.1272(10) 0.1114(7) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.2903(9) -0.0685(8) 0.3764(7) 0.028(3) Uani 1 1 d . . . . .
H124 H 0.3290 -0.0630 0.3356 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7731(10) 0.3988(9) 0.3137(7) 0.040(4) Uani 1 1 d . . . . .
H129 H 0.8520 0.4252 0.3254 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2991(12) 0.3138(13) 0.8380(8) 0.056(5) Uani 1 1 d . . . . .
C51 C 0.6209(9) 0.3416(9) 0.6925(7) 0.034(3) Uani 1 1 d . . . . .
H131 H 0.6641 0.3987 0.7189 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2838(10) 0.3626(9) 0.0494(7) 0.038(4) Uani 1 1 d . . . . .
C35 C 0.1659(10) 0.1214(8) 0.3685(7) 0.031(3) Uani 1 1 d . . . . .
H135 H 0.2300 0.1724 0.3702 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7663(8) 0.2102(8) 0.4000(7) 0.029(3) Uani 1 1 d . . . . .
H136 H 0.8004 0.2417 0.4466 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8203(10) 0.2026(8) 0.3393(7) 0.033(3) Uani 1 1 d . . . . .
H137 H 0.8976 0.2280 0.3366 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4917(9) 0.2052(8) 0.6622(6) 0.025(3) Uani 1 1 d . . . . .
H138 H 0.4306 0.1526 0.6636 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6356(9) 0.3048(9) 0.6263(7) 0.033(3) Uani 1 1 d . . . . .
H141 H 0.6905 0.3331 0.5980 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3906(9) 0.4159(9) 0.6377(7) 0.038(3) Uani 1 1 d . . . . .
H146 H 0.3813 0.4424 0.6836 0.045 Uiso 1 1 calc R U . . .
C58 C 0.2438(10) 0.2461(10) 0.7158(7) 0.041(4) Uani 1 1 d . . . . .
C66 C -0.0064(10) 0.3812(8) 0.5265(8) 0.035(3) Uani 1 1 d . . . . .
C37 C 0.2576(11) -0.0939(9) 0.1992(7) 0.037(3) Uani 1 1 d . . . . .
C61 C 0.3175(13) 0.2349(14) 0.8605(9) 0.062(5) Uani 1 1 d . . . . .
C56 C 0.4591(10) 0.3917(9) 0.5348(8) 0.041(4) Uani 1 1 d . . . . .
H157 H 0.5047 0.4000 0.4974 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7404(10) 0.1512(8) 0.2855(7) 0.037(3) Uani 1 1 d . . . . .
H159 H 0.7526 0.1362 0.2374 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5565(9) 0.2181(8) 0.1190(7) 0.032(3) Uani 1 1 d . . . . .
C69 C 0.0305(9) 0.3240(9) 0.6563(7) 0.033(3) Uani 1 1 d . . . . .
C47 C 0.1110(10) 0.0769(9) 0.0925(7) 0.036(3) Uani 1 1 d . . . . .
C57 C 0.3670(9) 0.3185(9) 0.5369(7) 0.033(3) Uani 1 1 d . . . . .
H178 H 0.3379 0.2666 0.5011 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6023(9) 0.3285(8) 0.2527(7) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.2424(9) -0.0422(9) 0.4869(7) 0.034(3) Uani 1 1 d . . . . .
H183 H 0.2438 -0.0163 0.5351 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0555(11) 0.1066(10) 0.0340(8) 0.048(4) Uani 1 1 d . . . . .
C32 C 0.0272(9) -0.0050(9) 0.3298(7) 0.033(3) Uani 1 1 d . . . . .
H189 H -0.0207 -0.0580 0.3002 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4321(9) 0.3448(9) 0.1369(7) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.6975(10) 0.3925(8) 0.3611(7) 0.038(3) Uani 1 1 d . . . . .
H196 H 0.7144 0.4142 0.4115 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6389(10) 0.1276(9) 0.3096(7) 0.036(3) Uani 1 1 d . . . . .
H197 H 0.5697 0.0928 0.2817 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3180(10) 0.4549(10) 0.0618(8) 0.044(4) Uani 1 1 d . . . . .
C48 C 0.5550(9) 0.2225(8) 0.6060(7) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.5934(10) 0.3478(8) 0.3239(7) 0.032(3) Uani 1 1 d . . . . .
H202 H 0.5254 0.3339 0.3441 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5944(10) 0.0900(10) 0.0583(7) 0.035(3) Uani 1 1 d . . . . .
C25 C 0.3406(9) 0.3099(9) 0.0883(7) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.3203(9) -0.0127(8) 0.4406(7) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.7157(9) 0.3597(8) 0.2460(7) 0.032(3) Uani 1 1 d . . . . .
H223 H 0.7476 0.3547 0.2028 0.039 Uiso 1 1 calc R U . . .
C45 C -0.0325(13) 0.1400(11) 0.0442(9) 0.059(4) Uani 1 1 d . U . . .
C53 C 0.3247(9) 0.3334(8) 0.5995(6) 0.024(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0976(10) 0.3510(9) 0.0452(9) 0.036(2) Uani 0.25 1 d . U P A 1
C101 C 0.026(3) 0.426(3) 0.0742(19) 0.036(2) Uani 0.25 1 d D U P A 1
H5A H 0.0838 0.3934 0.0775 0.043 Uiso 0.25 1 calc R U P A 1
H5B H 0.0409 0.4709 0.0405 0.043 Uiso 0.25 1 calc R U P A 1
Cl11 Cl -0.0896(18) 0.5074(17) 0.1655(12) 0.035(2) Uani 0.25 1 d . U P A 1
C100 C 0.0274(17) 0.4725(16) 0.1434(13) 0.0363(19) Uani 0.25 1 d D U P A 1
H99C H 0.0874 0.5266 0.1499 0.044 Uiso 0.25 1 calc R U P A 1
H99D H 0.0461 0.4328 0.1785 0.044 Uiso 0.25 1 calc R U P A 1
C998 C 0.0274(17) 0.4725(16) 0.1434(13) 0.0363(19) Uani 0.25 1 d D U P B 2
H99A H 0.0499 0.5178 0.1113 0.044 Uiso 0.25 1 calc R U P B 2
H99B H 0.0900 0.4791 0.1802 0.044 Uiso 0.25 1 calc R U P B 2
Cl22 Cl -0.0688(18) 0.5103(17) 0.1845(11) 0.035(2) Uani 0.25 1 d . U P B 2
C102 C 0.018(4) 0.386(2) 0.104(3) 0.037(2) Uani 0.25 1 d D U P B 2
H10A H 0.0905 0.3818 0.0974 0.044 Uiso 0.25 1 calc R U P B 2
H10B H -0.0092 0.3383 0.1335 0.044 Uiso 0.25 1 calc R U P B 2
Cl21 Cl -0.0518(11) 0.3660(10) 0.0358(10) 0.039(2) Uani 0.25 1 d . U P B 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
Ag1 P2 2.416(3) . ?
Ag1 P1 2.430(3) . ?
Ag1 O1 2.567(10) . ?
Fe3 C57 2.007(12) . ?
Fe3 C48 2.009(12) . ?
Fe3 C56 2.013(13) . ?
Fe3 C53 2.025(11) . ?
Fe3 C55 2.030(14) . ?
Fe3 C51 2.032(12) . ?
Fe3 C52 2.033(11) . ?
Fe3 C54 2.039(12) . ?
Fe3 C50 2.041(12) . ?
Fe3 C49 2.042(12) . ?
Fe1 C10 2.012(12) . ?
Fe1 C5 2.014(11) . ?
Fe1 C8 2.028(13) . ?
Fe1 C7 2.033(12) . ?
Fe1 C6 2.033(12) . ?
Fe1 C9 2.045(11) . ?
Fe1 C11 2.046(13) . ?
Fe1 C12 2.051(13) . ?
Fe1 C4 2.051(11) . ?
Fe1 C13 2.055(11) . ?
Fe2 C31 2.028(11) . ?
Fe2 C32 2.028(11) . ?
Fe2 C34 2.035(13) . ?
Fe2 C35 2.039(11) . ?
Fe2 C28 2.043(13) . ?
Fe2 C29 2.049(12) . ?
Fe2 C30 2.053(11) . ?
Fe2 C26 2.054(11) . ?
Fe2 C33 2.064(12) . ?
Fe2 C27 2.066(11) . ?
S1 O3 1.411(10) . ?
S1 O2 1.429(10) . ?
S1 O1 1.431(10) . ?
S1 C70 1.793(17) . ?
P2 C31 1.778(12) . ?
P2 C42 1.792(12) . ?
P2 C36 1.815(13) . ?
P1 C9 1.776(12) . ?
P1 C20 1.824(13) . ?
P1 C14 1.830(13) . ?
P3 C53 1.820(12) . ?
P3 C58 1.825(14) . ?
P3 C64 1.850(12) . ?
F24 C62 1.353(17) . ?
F23 C61 1.330(17) . ?
F22 C60 1.331(16) . ?
F25 C63 1.388(14) . ?
F1 C15 1.364(14) . ?
F2 C16 1.325(13) . ?
F3 C17 1.336(15) . ?
F5 C19 1.336(13) . ?
F9 C24 1.329(13) . ?
F10 C25 1.345(14) . ?
F13 C39 1.361(15) . ?
F17 C44 1.317(16) . ?
F18 C45 1.338(16) . ?
F19 C46 1.335(15) . ?
F20 C47 1.328(14) . ?
F16 C43 1.339(15) . ?
F28 C67 1.343(13) . ?
F29 C68 1.356(15) . ?
F30 C69 1.344(13) . ?
F27 C66 1.347(14) . ?
F26 C65 1.357(14) . ?
F11 C37 1.344(13) . ?
F32 C70 1.328(17) . ?
F31 C70 1.339(16) . ?
F33 C70 1.312(16) . ?
F4 C18 1.366(14) . ?
F15 C41 1.333(16) . ?
F14 C40 1.339(15) . ?
F12 C38 1.359(15) . ?
F8 C23 1.348(14) . ?
F7 C22 1.338(13) . ?
F6 C21 1.341(13) . ?
F21 C59 1.365(15) . ?
N2 C2 1.336(14) . ?
N2 C3 1.356(13) . ?
N1 C2 1.350(14) . ?
N1 C1 1.385(13) . ?
N3 C1 1.315(14) . ?
N3 C3 1.340(14) . ?
C67 C66 1.325(18) . ?
C67 C68 1.375(17) . ?
C65 C66 1.340(16) . ?
C65 C64 1.389(16) . ?
C59 C60 1.357(19) . ?
C59 C58 1.357(18) . ?
C44 C45 1.37(2) . ?
C44 C43 1.398(19) . ?
C36 C37 1.346(16) . ?
C36 C41 1.365(17) . ?
C39 C40 1.36(2) . ?
C39 C38 1.402(19) . ?
C42 C43 1.349(18) . ?
C42 C47 1.395(18) . ?
C22 C21 1.373(16) . ?
C22 C23 1.384(16) . ?
C28 C29 1.394(18) . ?
C28 C27 1.426(15) . ?
C28 H18 0.9800 . ?
C41 C40 1.41(2) . ?
C29 C30 1.431(16) . ?
C29 H52 0.9800 . ?
C64 C69 1.384(17) . ?
C17 C18 1.348(17) . ?
C17 C16 1.359(18) . ?
C55 C54 1.399(17) . ?
C55 C56 1.431(19) . ?
C55 H71 0.9800 . ?
C1 C4 1.450(15) . ?
C63 C62 1.368(18) . ?
C63 C58 1.396(19) . ?
C16 C15 1.367(17) . ?
C68 C69 1.368(16) . ?
C2 C26 1.490(15) . ?
C33 C34 1.428(16) . ?
C33 C32 1.427(17) . ?
C33 H88 0.9800 . ?
C3 C48 1.447(16) . ?
C21 C20 1.407(16) . ?
C31 C32 1.397(14) . ?
C31 C35 1.449(16) . ?
C60 C61 1.36(2) . ?
C34 C35 1.388(16) . ?
C34 H100 0.9800 . ?
C50 C49 1.397(16) . ?
C50 C51 1.422(16) . ?
C50 H104 0.9800 . ?
C15 C14 1.390(16) . ?
C38 C37 1.378(18) . ?
C4 C8 1.388(16) . ?
C4 C5 1.433(14) . ?
C19 C14 1.359(16) . ?
C19 C18 1.381(18) . ?
C27 C26 1.406(16) . ?
C27 H124 0.9800 . ?
C12 C11 1.406(17) . ?
C12 C13 1.419(16) . ?
C12 H129 0.9800 . ?
C62 C61 1.35(2) . ?
C51 C52 1.411(17) . ?
C51 H131 0.9800 . ?
C24 C23 1.361(17) . ?
C24 C25 1.380(17) . ?
C35 H135 0.9800 . ?
C5 C6 1.444(16) . ?
C5 H136 0.9800 . ?
C6 C7 1.398(16) . ?
C6 H137 0.9800 . ?
C49 C48 1.435(16) . ?
C49 H138 0.9800 . ?
C52 C48 1.414(16) . ?
C52 H141 0.9800 . ?
C54 C53 1.428(16) . ?
C54 H146 0.9800 . ?
C56 C57 1.422(15) . ?
C56 H157 0.9800 . ?
C7 C8 1.408(16) . ?
C7 H159 0.9800 . ?
C47 C46 1.396(17) . ?
C57 C53 1.409(16) . ?
C57 H178 0.9800 . ?
C9 C10 1.406(16) . ?
C9 C13 1.437(15) . ?
C30 C26 1.435(16) . ?
C30 H183 0.9800 . ?
C46 C45 1.363(19) . ?
C32 H189 0.9800 . ?
C20 C25 1.364(16) . ?
C11 C10 1.410(15) . ?
C11 H196 0.9800 . ?
C8 H197 0.9800 . ?
C10 H202 0.9800 . ?
C13 H223 0.9800 . ?
Cl2 C101 1.72(4) . ?
C101 C100 1.46(2) . ?
C101 H5A 0.9700 . ?
C101 H5B 0.9700 . ?
Cl11 C100 1.79(3) . ?
C100 H99C 0.9700 . ?
C100 H99D 0.9700 . ?
C998 C102 1.443(19) . ?
C998 Cl22 1.73(3) . ?
C998 H99A 0.9700 . ?
C998 H99B 0.9700 . ?
C102 Cl21 1.45(5) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?

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
P2 Ag1 P1 156.69(12) . . ?
P2 Ag1 O1 105.0(2) . . ?
P1 Ag1 O1 88.2(2) . . ?
C57 Fe3 C48 108.0(5) . . ?
C57 Fe3 C56 41.4(5) . . ?
C48 Fe3 C56 113.6(5) . . ?
C57 Fe3 C53 40.9(5) . . ?
C48 Fe3 C53 132.4(5) . . ?
C56 Fe3 C53 69.2(5) . . ?
C57 Fe3 C55 69.0(6) . . ?
C48 Fe3 C55 146.3(6) . . ?
C56 Fe3 C55 41.5(5) . . ?
C53 Fe3 C55 68.2(5) . . ?
C57 Fe3 C51 168.1(5) . . ?
C48 Fe3 C51 69.3(5) . . ?
C56 Fe3 C51 128.1(5) . . ?
C53 Fe3 C51 149.0(5) . . ?
C55 Fe3 C51 106.4(6) . . ?
C57 Fe3 C52 130.0(5) . . ?
C48 Fe3 C52 40.9(4) . . ?
C56 Fe3 C52 105.7(5) . . ?
C53 Fe3 C52 170.3(5) . . ?
C55 Fe3 C52 113.9(6) . . ?
C51 Fe3 C52 40.6(5) . . ?
C57 Fe3 C54 69.4(5) . . ?
C48 Fe3 C54 172.4(5) . . ?
C56 Fe3 C54 69.5(5) . . ?
C53 Fe3 C54 41.1(4) . . ?
C55 Fe3 C54 40.2(5) . . ?
C51 Fe3 C54 114.8(5) . . ?
C52 Fe3 C54 146.1(5) . . ?
C57 Fe3 C50 150.0(5) . . ?
C48 Fe3 C50 68.3(5) . . ?
C56 Fe3 C50 168.4(5) . . ?
C53 Fe3 C50 118.7(5) . . ?
C55 Fe3 C50 131.1(6) . . ?
C51 Fe3 C50 40.9(4) . . ?
C52 Fe3 C50 67.7(5) . . ?
C54 Fe3 C50 110.2(5) . . ?
C57 Fe3 C49 117.1(5) . . ?
C48 Fe3 C49 41.5(4) . . ?
C56 Fe3 C49 148.2(6) . . ?
C53 Fe3 C49 110.8(4) . . ?
C55 Fe3 C49 170.2(6) . . ?
C51 Fe3 C49 69.0(5) . . ?
C52 Fe3 C49 68.8(5) . . ?
C54 Fe3 C49 132.7(5) . . ?
C50 Fe3 C49 40.0(4) . . ?
C10 Fe1 C5 126.3(5) . . ?
C10 Fe1 C8 121.0(5) . . ?
C5 Fe1 C8 68.9(5) . . ?
C10 Fe1 C7 155.4(5) . . ?
C5 Fe1 C7 68.4(5) . . ?
C8 Fe1 C7 40.6(5) . . ?
C10 Fe1 C6 163.7(5) . . ?
C5 Fe1 C6 41.8(5) . . ?
C8 Fe1 C6 69.0(5) . . ?
C7 Fe1 C6 40.2(4) . . ?
C10 Fe1 C9 40.5(5) . . ?
C5 Fe1 C9 166.5(5) . . ?
C8 Fe1 C9 113.3(5) . . ?
C7 Fe1 C9 122.5(5) . . ?
C6 Fe1 C9 151.6(5) . . ?
C10 Fe1 C11 40.6(4) . . ?
C5 Fe1 C11 103.3(5) . . ?
C8 Fe1 C11 151.3(5) . . ?
C7 Fe1 C11 163.6(5) . . ?
C6 Fe1 C11 124.4(5) . . ?
C9 Fe1 C11 68.1(5) . . ?
C10 Fe1 C12 68.2(5) . . ?
C5 Fe1 C12 112.3(5) . . ?
C8 Fe1 C12 168.5(5) . . ?
C7 Fe1 C12 128.4(5) . . ?
C6 Fe1 C12 104.0(5) . . ?
C9 Fe1 C12 68.4(5) . . ?
C11 Fe1 C12 40.1(5) . . ?
C10 Fe1 C4 109.4(5) . . ?
C5 Fe1 C4 41.3(4) . . ?
C8 Fe1 C4 39.8(4) . . ?
C7 Fe1 C4 67.3(5) . . ?
C6 Fe1 C4 69.1(4) . . ?
C9 Fe1 C4 132.0(4) . . ?
C11 Fe1 C4 116.4(5) . . ?
C12 Fe1 C4 147.6(5) . . ?
C10 Fe1 C13 68.5(5) . . ?
C5 Fe1 C13 147.0(4) . . ?
C8 Fe1 C13 133.3(5) . . ?
C7 Fe1 C13 110.9(5) . . ?
C6 Fe1 C13 115.5(5) . . ?
C9 Fe1 C13 41.0(4) . . ?
C11 Fe1 C13 67.9(5) . . ?
C12 Fe1 C13 40.4(4) . . ?
C4 Fe1 C13 171.2(5) . . ?
C31 Fe2 C32 40.3(4) . . ?
C31 Fe2 C34 68.2(5) . . ?
C32 Fe2 C34 67.7(5) . . ?
C31 Fe2 C35 41.7(4) . . ?
C32 Fe2 C35 68.5(5) . . ?
C34 Fe2 C35 39.8(4) . . ?
C31 Fe2 C28 119.9(5) . . ?
C32 Fe2 C28 108.0(5) . . ?
C34 Fe2 C28 162.9(5) . . ?
C35 Fe2 C28 155.8(5) . . ?
C31 Fe2 C29 151.5(5) . . ?
C32 Fe2 C29 117.0(5) . . ?
C34 Fe2 C29 126.0(5) . . ?
C35 Fe2 C29 163.8(5) . . ?
C28 Fe2 C29 39.8(5) . . ?
C31 Fe2 C30 167.4(5) . . ?
C32 Fe2 C30 149.8(5) . . ?
C34 Fe2 C30 106.5(5) . . ?
C35 Fe2 C30 127.1(5) . . ?
C28 Fe2 C30 68.5(5) . . ?
C29 Fe2 C30 40.8(5) . . ?
C31 Fe2 C26 130.8(5) . . ?
C32 Fe2 C26 167.6(5) . . ?
C34 Fe2 C26 120.2(5) . . ?
C35 Fe2 C26 110.6(5) . . ?
C28 Fe2 C26 67.4(5) . . ?
C29 Fe2 C26 67.5(4) . . ?
C30 Fe2 C26 40.9(4) . . ?
C31 Fe2 C33 69.0(5) . . ?
C32 Fe2 C33 40.8(5) . . ?
C34 Fe2 C33 40.8(5) . . ?
C35 Fe2 C33 68.9(5) . . ?
C28 Fe2 C33 125.1(5) . . ?
C29 Fe2 C33 104.7(5) . . ?
C30 Fe2 C33 115.0(5) . . ?
C26 Fe2 C33 151.4(5) . . ?
C31 Fe2 C27 110.8(5) . . ?
C32 Fe2 C27 129.2(5) . . ?
C34 Fe2 C27 154.5(5) . . ?
C35 Fe2 C27 122.0(5) . . ?
C28 Fe2 C27 40.6(4) . . ?
C29 Fe2 C27 67.7(5) . . ?
C30 Fe2 C27 68.7(5) . . ?
C26 Fe2 C27 39.9(4) . . ?
C33 Fe2 C27 164.6(5) . . ?
O3 S1 O2 117.6(8) . . ?
O3 S1 O1 114.3(7) . . ?
O2 S1 O1 111.8(6) . . ?
O3 S1 C70 102.7(7) . . ?
O2 S1 C70 105.3(7) . . ?
O1 S1 C70 103.0(8) . . ?
C31 P2 C42 108.5(6) . . ?
C31 P2 C36 106.3(5) . . ?
C42 P2 C36 100.3(6) . . ?
C31 P2 Ag1 115.3(4) . . ?
C42 P2 Ag1 104.8(4) . . ?
C36 P2 Ag1 120.1(4) . . ?
C9 P1 C20 109.7(6) . . ?
C9 P1 C14 106.6(5) . . ?
C20 P1 C14 99.6(6) . . ?
C9 P1 Ag1 114.2(4) . . ?
C20 P1 Ag1 106.8(4) . . ?
C14 P1 Ag1 118.8(4) . . ?
C53 P3 C58 103.2(6) . . ?
C53 P3 C64 100.6(5) . . ?
C58 P3 C64 104.4(6) . . ?
S1 O1 Ag1 109.0(6) . . ?
C2 N2 C3 113.6(10) . . ?
C2 N1 C1 111.7(10) . . ?
C1 N3 C3 115.2(10) . . ?
C66 C67 F28 122.4(12) . . ?
C66 C67 C68 119.5(12) . . ?
F28 C67 C68 118.0(13) . . ?
C66 C65 F26 118.0(12) . . ?
C66 C65 C64 124.3(13) . . ?
F26 C65 C64 117.7(10) . . ?
C60 C59 C58 126.5(16) . . ?
C60 C59 F21 116.5(15) . . ?
C58 C59 F21 116.9(14) . . ?
F17 C44 C45 120.8(15) . . ?
F17 C44 C43 121.0(14) . . ?
C45 C44 C43 118.3(15) . . ?
C37 C36 C41 118.2(13) . . ?
C37 C36 P2 120.1(10) . . ?
C41 C36 P2 121.7(11) . . ?
C40 C39 F13 120.7(16) . . ?
C40 C39 C38 120.4(15) . . ?
F13 C39 C38 118.9(17) . . ?
C43 C42 C47 114.5(12) . . ?
C43 C42 P2 127.4(11) . . ?
C47 C42 P2 117.8(10) . . ?
F7 C22 C21 120.7(11) . . ?
F7 C22 C23 119.4(12) . . ?
C21 C22 C23 119.9(12) . . ?
C29 C28 C27 108.7(11) . . ?
C29 C28 Fe2 70.3(8) . . ?
C27 C28 Fe2 70.6(7) . . ?
C29 C28 H18 125.7 . . ?
C27 C28 H18 125.7 . . ?
Fe2 C28 H18 125.7 . . ?
F15 C41 C36 123.4(14) . . ?
F15 C41 C40 113.8(13) . . ?
C36 C41 C40 122.8(15) . . ?
F33 C70 F32 108.3(15) . . ?
F33 C70 F31 106.5(12) . . ?
F32 C70 F31 107.5(14) . . ?
F33 C70 S1 112.7(13) . . ?
F32 C70 S1 110.5(10) . . ?
F31 C70 S1 111.1(12) . . ?
C28 C29 C30 109.3(11) . . ?
C28 C29 Fe2 69.9(7) . . ?
C30 C29 Fe2 69.7(7) . . ?
C28 C29 H52 125.4 . . ?
C30 C29 H52 125.4 . . ?
Fe2 C29 H52 125.4 . . ?
C69 C64 C65 113.4(11) . . ?
C69 C64 P3 129.0(10) . . ?
C65 C64 P3 117.1(10) . . ?
F3 C17 C18 119.7(13) . . ?
F3 C17 C16 120.8(13) . . ?
C18 C17 C16 119.5(14) . . ?
C54 C55 C56 109.4(13) . . ?
C54 C55 Fe3 70.3(8) . . ?
C56 C55 Fe3 68.7(8) . . ?
C54 C55 H71 125.3 . . ?
C56 C55 H71 125.3 . . ?
Fe3 C55 H71 125.3 . . ?
N3 C1 N1 126.2(11) . . ?
N3 C1 C4 118.9(10) . . ?
N1 C1 C4 114.8(11) . . ?
C62 C63 F25 117.4(15) . . ?
C62 C63 C58 124.3(15) . . ?
F25 C63 C58 118.3(13) . . ?
F2 C16 C17 120.5(13) . . ?
F2 C16 C15 120.6(13) . . ?
C17 C16 C15 118.9(13) . . ?
F29 C68 C69 118.1(13) . . ?
F29 C68 C67 122.3(11) . . ?
C69 C68 C67 119.5(13) . . ?
N2 C2 N1 127.5(11) . . ?
N2 C2 C26 116.2(11) . . ?
N1 C2 C26 116.2(11) . . ?
C34 C33 C32 104.8(11) . . ?
C34 C33 Fe2 68.5(7) . . ?
C32 C33 Fe2 68.3(7) . . ?
C34 C33 H88 127.6 . . ?
C32 C33 H88 127.6 . . ?
Fe2 C33 H88 127.6 . . ?
N3 C3 N2 125.3(11) . . ?
N3 C3 C48 119.0(10) . . ?
N2 C3 C48 115.7(11) . . ?
F14 C40 C39 119.5(17) . . ?
F14 C40 C41 123.0(15) . . ?
C39 C40 C41 117.5(15) . . ?
F6 C21 C22 117.3(11) . . ?
F6 C21 C20 121.5(11) . . ?
C22 C21 C20 121.1(12) . . ?
C32 C31 C35 107.1(10) . . ?
C32 C31 P2 132.1(10) . . ?
C35 C31 P2 120.7(8) . . ?
C32 C31 Fe2 69.9(7) . . ?
C35 C31 Fe2 69.6(6) . . ?
P2 C31 Fe2 123.0(6) . . ?
F22 C60 C59 121.6(18) . . ?
F22 C60 C61 118.9(17) . . ?
C59 C60 C61 119.5(16) . . ?
C35 C34 C33 110.9(13) . . ?
C35 C34 Fe2 70.3(8) . . ?
C33 C34 Fe2 70.7(8) . . ?
C35 C34 H100 124.5 . . ?
C33 C34 H100 124.5 . . ?
Fe2 C34 H100 124.5 . . ?
C49 C50 C51 110.0(11) . . ?
C49 C50 Fe3 70.0(7) . . ?
C51 C50 Fe3 69.2(7) . . ?
C49 C50 H104 125.0 . . ?
C51 C50 H104 125.0 . . ?
Fe3 C50 H104 125.0 . . ?
F1 C15 C16 117.3(12) . . ?
F1 C15 C14 119.7(12) . . ?
C16 C15 C14 123.0(13) . . ?
F12 C38 C37 121.1(14) . . ?
F12 C38 C39 119.6(15) . . ?
C37 C38 C39 119.3(15) . . ?
C8 C4 C5 108.3(11) . . ?
C8 C4 C1 128.8(11) . . ?
C5 C4 C1 122.9(11) . . ?
C8 C4 Fe1 69.2(7) . . ?
C5 C4 Fe1 68.0(6) . . ?
C1 C4 Fe1 129.0(9) . . ?
F16 C43 C42 120.6(13) . . ?
F16 C43 C44 115.1(14) . . ?
C42 C43 C44 124.2(14) . . ?
F5 C19 C14 122.0(13) . . ?
F5 C19 C18 117.2(12) . . ?
C14 C19 C18 120.8(13) . . ?
C26 C27 C28 106.8(11) . . ?
C26 C27 Fe2 69.6(7) . . ?
C28 C27 Fe2 68.8(7) . . ?
C26 C27 H124 126.6 . . ?
C28 C27 H124 126.6 . . ?
Fe2 C27 H124 126.6 . . ?
C11 C12 C13 108.4(11) . . ?
C11 C12 Fe1 69.7(7) . . ?
C13 C12 Fe1 69.9(7) . . ?
C11 C12 H129 125.8 . . ?
C13 C12 H129 125.8 . . ?
Fe1 C12 H129 125.8 . . ?
F24 C62 C61 120.8(15) . . ?
F24 C62 C63 119.1(17) . . ?
C61 C62 C63 120.1(17) . . ?
C52 C51 C50 106.5(11) . . ?
C52 C51 Fe3 69.7(7) . . ?
C50 C51 Fe3 69.9(6) . . ?
C52 C51 H131 126.7 . . ?
C50 C51 H131 126.7 . . ?
Fe3 C51 H131 126.7 . . ?
F9 C24 C23 121.1(12) . . ?
F9 C24 C25 120.3(12) . . ?
C23 C24 C25 118.6(12) . . ?
C34 C35 C31 106.9(11) . . ?
C34 C35 Fe2 69.9(7) . . ?
C31 C35 Fe2 68.7(7) . . ?
C34 C35 H135 126.6 . . ?
C31 C35 H135 126.6 . . ?
Fe2 C35 H135 126.6 . . ?
C4 C5 C6 107.2(11) . . ?
C4 C5 Fe1 70.7(6) . . ?
C6 C5 Fe1 69.8(7) . . ?
C4 C5 H136 126.4 . . ?
C6 C5 H136 126.4 . . ?
Fe1 C5 H136 126.4 . . ?
C7 C6 C5 106.3(10) . . ?
C7 C6 Fe1 69.9(7) . . ?
C5 C6 Fe1 68.4(6) . . ?
C7 C6 H137 126.8 . . ?
C5 C6 H137 126.8 . . ?
Fe1 C6 H137 126.8 . . ?
C50 C49 C48 106.7(11) . . ?
C50 C49 Fe3 70.0(7) . . ?
C48 C49 Fe3 68.0(7) . . ?
C50 C49 H138 126.6 . . ?
C48 C49 H138 126.6 . . ?
Fe3 C49 H138 126.6 . . ?
C51 C52 C48 108.8(12) . . ?
C51 C52 Fe3 69.7(7) . . ?
C48 C52 Fe3 68.6(6) . . ?
C51 C52 H141 125.6 . . ?
C48 C52 H141 125.6 . . ?
Fe3 C52 H141 125.6 . . ?
C55 C54 C53 107.1(12) . . ?
C55 C54 Fe3 69.5(8) . . ?
C53 C54 Fe3 68.9(7) . . ?
C55 C54 H146 126.5 . . ?
C53 C54 H146 126.5 . . ?
Fe3 C54 H146 126.5 . . ?
C59 C58 C63 111.4(14) . . ?
C59 C58 P3 120.6(13) . . ?
C63 C58 P3 127.7(11) . . ?
C67 C66 C65 120.4(13) . . ?
C67 C66 F27 119.1(11) . . ?
C65 C66 F27 120.4(13) . . ?
F11 C37 C36 122.9(12) . . ?
F11 C37 C38 115.2(13) . . ?
C36 C37 C38 121.8(13) . . ?
F23 C61 C62 119.5(18) . . ?
F23 C61 C60 122.3(18) . . ?
C62 C61 C60 118.2(17) . . ?
C57 C56 C55 106.6(12) . . ?
C57 C56 Fe3 69.1(7) . . ?
C55 C56 Fe3 69.9(8) . . ?
C57 C56 H157 126.7 . . ?
C55 C56 H157 126.7 . . ?
Fe3 C56 H157 126.7 . . ?
C6 C7 C8 110.0(12) . . ?
C6 C7 Fe1 69.9(7) . . ?
C8 C7 Fe1 69.5(7) . . ?
C6 C7 H159 125.0 . . ?
C8 C7 H159 125.0 . . ?
Fe1 C7 H159 125.0 . . ?
C19 C14 C15 116.3(13) . . ?
C19 C14 P1 120.6(10) . . ?
C15 C14 P1 123.1(10) . . ?
F30 C69 C68 117.3(12) . . ?
F30 C69 C64 119.5(11) . . ?
C68 C69 C64 122.8(13) . . ?
F20 C47 C42 120.4(12) . . ?
F20 C47 C46 115.2(12) . . ?
C42 C47 C46 124.4(14) . . ?
C53 C57 C56 108.3(12) . . ?
C53 C57 Fe3 70.2(7) . . ?
C56 C57 Fe3 69.5(7) . . ?
C53 C57 H178 125.9 . . ?
C56 C57 H178 125.9 . . ?
Fe3 C57 H178 125.9 . . ?
C10 C9 C13 107.3(11) . . ?
C10 C9 P1 124.7(9) . . ?
C13 C9 P1 127.7(10) . . ?
C10 C9 Fe1 68.5(7) . . ?
C13 C9 Fe1 69.9(6) . . ?
P1 C9 Fe1 121.9(6) . . ?
C29 C30 C26 105.4(12) . . ?
C29 C30 Fe2 69.4(7) . . ?
C26 C30 Fe2 69.6(7) . . ?
C29 C30 H183 127.3 . . ?
C26 C30 H183 127.3 . . ?
Fe2 C30 H183 127.3 . . ?
F19 C46 C45 121.1(14) . . ?
F19 C46 C47 121.7(14) . . ?
C45 C46 C47 117.2(14) . . ?
C31 C32 C33 110.4(11) . . ?
C31 C32 Fe2 69.9(6) . . ?
C33 C32 Fe2 70.9(7) . . ?
C31 C32 H189 124.8 . . ?
C33 C32 H189 124.8 . . ?
Fe2 C32 H189 124.8 . . ?
C25 C20 C21 116.2(12) . . ?
C25 C20 P1 118.5(10) . . ?
C21 C20 P1 125.1(9) . . ?
C12 C11 C10 108.0(12) . . ?
C12 C11 Fe1 70.1(8) . . ?
C10 C11 Fe1 68.4(7) . . ?
C12 C11 H196 126.0 . . ?
C10 C11 H196 126.0 . . ?
Fe1 C11 H196 126.0 . . ?
C4 C8 C7 108.0(11) . . ?
C4 C8 Fe1 71.0(8) . . ?
C7 C8 Fe1 69.9(7) . . ?
C4 C8 H197 126.0 . . ?
C7 C8 H197 126.0 . . ?
Fe1 C8 H197 126.0 . . ?
F8 C23 C24 120.1(12) . . ?
F8 C23 C22 119.6(12) . . ?
C24 C23 C22 120.3(13) . . ?
C52 C48 C49 107.8(12) . . ?
C52 C48 C3 125.0(11) . . ?
C49 C48 C3 126.8(11) . . ?
C52 C48 Fe3 70.4(7) . . ?
C49 C48 Fe3 70.5(7) . . ?
C3 C48 Fe3 119.5(8) . . ?
C9 C10 C11 109.0(12) . . ?
C9 C10 Fe1 71.0(7) . . ?
C11 C10 Fe1 71.0(7) . . ?
C9 C10 H202 125.5 . . ?
C11 C10 H202 125.5 . . ?
Fe1 C10 H202 125.5 . . ?
C17 C18 F4 119.9(13) . . ?
C17 C18 C19 121.4(13) . . ?
F4 C18 C19 118.7(12) . . ?
F10 C25 C20 118.0(12) . . ?
F10 C25 C24 118.1(11) . . ?
C20 C25 C24 123.8(13) . . ?
C27 C26 C30 109.8(10) . . ?
C27 C26 C2 124.7(12) . . ?
C30 C26 C2 125.5(12) . . ?
C27 C26 Fe2 70.5(6) . . ?
C30 C26 Fe2 69.5(6) . . ?
C2 C26 Fe2 127.1(8) . . ?
C12 C13 C9 107.4(11) . . ?
C12 C13 Fe1 69.7(7) . . ?
C9 C13 Fe1 69.1(6) . . ?
C12 C13 H223 126.3 . . ?
C9 C13 H223 126.3 . . ?
Fe1 C13 H223 126.3 . . ?
F18 C45 C46 119.0(15) . . ?
F18 C45 C44 119.6(15) . . ?
C46 C45 C44 121.3(16) . . ?
C57 C53 C54 108.6(11) . . ?
C57 C53 P3 119.2(10) . . ?
C54 C53 P3 132.0(10) . . ?
C57 C53 Fe3 68.8(6) . . ?
C54 C53 Fe3 70.0(7) . . ?
P3 C53 Fe3 123.4(6) . . ?
C100 C101 Cl2 111(3) . . ?
C100 C101 H5A 109.5 . . ?
Cl2 C101 H5A 109.5 . . ?
C100 C101 H5B 109.4 . . ?
Cl2 C101 H5B 109.4 . . ?
H5A C101 H5B 108.0 . . ?
C101 C100 Cl11 122(2) . . ?
C101 C100 H99C 106.9 . . ?
Cl11 C100 H99C 106.9 . . ?
C101 C100 H99D 106.9 . . ?
Cl11 C100 H99D 106.9 . . ?
H99C C100 H99D 106.7 . . ?
C102 C998 Cl22 129(2) . . ?
C102 C998 H99A 105.0 . . ?
Cl22 C998 H99A 105.0 . . ?
C102 C998 H99B 105.0 . . ?
Cl22 C998 H99B 105.0 . . ?
H99A C998 H99B 105.8 . . ?
Cl21 C102 C998 118(3) . . ?
Cl21 C102 H10A 107.8 . . ?
C998 C102 H10A 107.8 . . ?
Cl21 C102 H10B 107.8 . . ?
C998 C102 H10B 107.7 . . ?
H10A C102 H10B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Ag1 -112.7(6) . . . . ?
O2 S1 O1 Ag1 24.1(7) . . . . ?
C70 S1 O1 Ag1 136.7(7) . . . . ?
C31 P2 C36 C37 -117.6(10) . . . . ?
C42 P2 C36 C37 129.5(10) . . . . ?
Ag1 P2 C36 C37 15.6(11) . . . . ?
C31 P2 C36 C41 64.8(11) . . . . ?
C42 P2 C36 C41 -48.1(12) . . . . ?
Ag1 P2 C36 C41 -162.0(9) . . . . ?
C31 P2 C42 C43 13.8(14) . . . . ?
C36 P2 C42 C43 125.0(13) . . . . ?
Ag1 P2 C42 C43 -110.0(12) . . . . ?
C31 P2 C42 C47 -173.7(9) . . . . ?
C36 P2 C42 C47 -62.5(11) . . . . ?
Ag1 P2 C42 C47 62.6(10) . . . . ?
C37 C36 C41 F15 -178.7(11) . . . . ?
P2 C36 C41 F15 -1.0(18) . . . . ?
C37 C36 C41 C40 0.0(19) . . . . ?
P2 C36 C41 C40 177.6(10) . . . . ?
O3 S1 C70 F33 56.4(14) . . . . ?
O2 S1 C70 F33 -67.2(14) . . . . ?
O1 S1 C70 F33 175.5(11) . . . . ?
O3 S1 C70 F32 -64.9(14) . . . . ?
O2 S1 C70 F32 171.4(11) . . . . ?
O1 S1 C70 F32 54.2(13) . . . . ?
O3 S1 C70 F31 175.9(11) . . . . ?
O2 S1 C70 F31 52.2(13) . . . . ?
O1 S1 C70 F31 -65.1(12) . . . . ?
C27 C28 C29 C30 1.7(14) . . . . ?
Fe2 C28 C29 C30 -58.7(8) . . . . ?
C27 C28 C29 Fe2 60.4(8) . . . . ?
C66 C65 C64 C69 2(2) . . . . ?
F26 C65 C64 C69 -176.9(11) . . . . ?
C66 C65 C64 P3 174.6(11) . . . . ?
F26 C65 C64 P3 -4.0(16) . . . . ?
C53 P3 C64 C69 -129.1(12) . . . . ?
C58 P3 C64 C69 -22.4(14) . . . . ?
C53 P3 C64 C65 59.3(11) . . . . ?
C58 P3 C64 C65 166.0(10) . . . . ?
C3 N3 C1 N1 5.3(17) . . . . ?
C3 N3 C1 C4 -171.6(10) . . . . ?
C2 N1 C1 N3 -7.4(16) . . . . ?
C2 N1 C1 C4 169.5(10) . . . . ?
F3 C17 C16 F2 2(2) . . . . ?
C18 C17 C16 F2 179.7(12) . . . . ?
F3 C17 C16 C15 179.7(12) . . . . ?
C18 C17 C16 C15 -3(2) . . . . ?
C66 C67 C68 F29 -178.9(12) . . . . ?
F28 C67 C68 F29 2.3(18) . . . . ?
C66 C67 C68 C69 -1.6(19) . . . . ?
F28 C67 C68 C69 179.6(11) . . . . ?
C3 N2 C2 N1 0.7(17) . . . . ?
C3 N2 C2 C26 177.3(9) . . . . ?
C1 N1 C2 N2 4.2(16) . . . . ?
C1 N1 C2 C26 -172.5(9) . . . . ?
C1 N3 C3 N2 0.7(16) . . . . ?
C1 N3 C3 C48 -176.8(10) . . . . ?
C2 N2 C3 N3 -3.5(16) . . . . ?
C2 N2 C3 C48 174.2(10) . . . . ?
F13 C39 C40 F14 -2(2) . . . . ?
C38 C39 C40 F14 177.3(12) . . . . ?
F13 C39 C40 C41 179.1(11) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
F15 C41 C40 F14 0.4(19) . . . . ?
C36 C41 C40 F14 -178.4(12) . . . . ?
F15 C41 C40 C39 179.2(11) . . . . ?
C36 C41 C40 C39 0(2) . . . . ?
F7 C22 C21 F6 0.2(18) . . . . ?
C23 C22 C21 F6 -178.6(11) . . . . ?
F7 C22 C21 C20 179.1(11) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C42 P2 C31 C32 70.3(13) . . . . ?
C36 P2 C31 C32 -36.7(13) . . . . ?
Ag1 P2 C31 C32 -172.4(10) . . . . ?
C42 P2 C31 C35 -113.5(10) . . . . ?
C36 P2 C31 C35 139.5(9) . . . . ?
Ag1 P2 C31 C35 3.8(11) . . . . ?
C42 P2 C31 Fe2 162.3(7) . . . . ?
C36 P2 C31 Fe2 55.2(8) . . . . ?
Ag1 P2 C31 Fe2 -80.5(7) . . . . ?
C58 C59 C60 F22 179.2(13) . . . . ?
F21 C59 C60 F22 -3(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
F21 C59 C60 C61 -180.0(14) . . . . ?
C32 C33 C34 C35 -0.1(14) . . . . ?
Fe2 C33 C34 C35 58.9(9) . . . . ?
C32 C33 C34 Fe2 -59.0(8) . . . . ?
F2 C16 C15 F1 -2.9(18) . . . . ?
C17 C16 C15 F1 179.7(11) . . . . ?
F2 C16 C15 C14 176.2(11) . . . . ?
C17 C16 C15 C14 -1(2) . . . . ?
C40 C39 C38 F12 -178.4(12) . . . . ?
F13 C39 C38 F12 1.0(19) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
F13 C39 C38 C37 -178.4(11) . . . . ?
N3 C1 C4 C8 -171.1(12) . . . . ?
N1 C1 C4 C8 11.7(19) . . . . ?
N3 C1 C4 C5 9.8(18) . . . . ?
N1 C1 C4 C5 -167.4(10) . . . . ?
N3 C1 C4 Fe1 -77.3(14) . . . . ?
N1 C1 C4 Fe1 105.5(11) . . . . ?
C47 C42 C43 F16 -178.6(12) . . . . ?
P2 C42 C43 F16 -6(2) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
P2 C42 C43 C44 173.1(13) . . . . ?
F17 C44 C43 F16 -4(2) . . . . ?
C45 C44 C43 F16 177.6(15) . . . . ?
F17 C44 C43 C42 177.4(16) . . . . ?
C45 C44 C43 C42 -1(3) . . . . ?
C29 C28 C27 C26 -0.8(14) . . . . ?
Fe2 C28 C27 C26 59.4(8) . . . . ?
C29 C28 C27 Fe2 -60.2(9) . . . . ?
F25 C63 C62 F24 -1.2(18) . . . . ?
C58 C63 C62 F24 -178.6(12) . . . . ?
F25 C63 C62 C61 177.9(13) . . . . ?
C58 C63 C62 C61 1(2) . . . . ?
C49 C50 C51 C52 -2.2(14) . . . . ?
Fe3 C50 C51 C52 -60.4(8) . . . . ?
C49 C50 C51 Fe3 58.2(8) . . . . ?
C33 C34 C35 C31 -0.1(13) . . . . ?
Fe2 C34 C35 C31 59.0(8) . . . . ?
C33 C34 C35 Fe2 -59.1(9) . . . . ?
C32 C31 C35 C34 0.3(13) . . . . ?
P2 C31 C35 C34 -176.8(8) . . . . ?
Fe2 C31 C35 C34 -59.8(8) . . . . ?
C32 C31 C35 Fe2 60.1(8) . . . . ?
P2 C31 C35 Fe2 -117.0(8) . . . . ?
C8 C4 C5 C6 -3.0(14) . . . . ?
C1 C4 C5 C6 176.2(11) . . . . ?
Fe1 C4 C5 C6 -60.6(8) . . . . ?
C8 C4 C5 Fe1 57.5(9) . . . . ?
C1 C4 C5 Fe1 -123.2(12) . . . . ?
C4 C5 C6 C7 1.3(13) . . . . ?
Fe1 C5 C6 C7 -59.9(8) . . . . ?
C4 C5 C6 Fe1 61.2(8) . . . . ?
C51 C50 C49 C48 0.6(13) . . . . ?
Fe3 C50 C49 C48 58.3(8) . . . . ?
C51 C50 C49 Fe3 -57.7(8) . . . . ?
C50 C51 C52 C48 3.0(14) . . . . ?
Fe3 C51 C52 C48 -57.5(8) . . . . ?
C50 C51 C52 Fe3 60.6(8) . . . . ?
C56 C55 C54 C53 -1.4(15) . . . . ?
Fe3 C55 C54 C53 -58.9(8) . . . . ?
C56 C55 C54 Fe3 57.5(10) . . . . ?
C60 C59 C58 C63 -2(2) . . . . ?
F21 C59 C58 C63 180.0(10) . . . . ?
C60 C59 C58 P3 172.5(11) . . . . ?
F21 C59 C58 P3 -5.2(17) . . . . ?
C62 C63 C58 C59 0.9(18) . . . . ?
F25 C63 C58 C59 -176.5(10) . . . . ?
C62 C63 C58 P3 -173.5(11) . . . . ?
F25 C63 C58 P3 9.2(17) . . . . ?
C53 P3 C58 C59 -116.6(11) . . . . ?
C64 P3 C58 C59 138.6(11) . . . . ?
C53 P3 C58 C63 57.3(12) . . . . ?
C64 P3 C58 C63 -47.5(13) . . . . ?
F28 C67 C66 C65 -179.8(11) . . . . ?
C68 C67 C66 C65 1(2) . . . . ?
F28 C67 C66 F27 -2(2) . . . . ?
C68 C67 C66 F27 179.6(11) . . . . ?
F26 C65 C66 C67 177.0(11) . . . . ?
C64 C65 C66 C67 -2(2) . . . . ?
F26 C65 C66 F27 -1.1(19) . . . . ?
C64 C65 C66 F27 -179.7(11) . . . . ?
C41 C36 C37 F11 178.5(11) . . . . ?
P2 C36 C37 F11 0.8(17) . . . . ?
C41 C36 C37 C38 0.7(19) . . . . ?
P2 C36 C37 C38 -177.0(10) . . . . ?
F12 C38 C37 F11 0.9(18) . . . . ?
C39 C38 C37 F11 -179.7(11) . . . . ?
F12 C38 C37 C36 178.8(11) . . . . ?
C39 C38 C37 C36 -2(2) . . . . ?
F24 C62 C61 F23 -2(2) . . . . ?
C63 C62 C61 F23 178.4(12) . . . . ?
F24 C62 C61 C60 178.4(13) . . . . ?
C63 C62 C61 C60 -1(2) . . . . ?
F22 C60 C61 F23 3(2) . . . . ?
C59 C60 C61 F23 -179.7(13) . . . . ?
F22 C60 C61 C62 -177.5(13) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C54 C55 C56 C57 1.1(15) . . . . ?
Fe3 C55 C56 C57 59.6(8) . . . . ?
C54 C55 C56 Fe3 -58.5(10) . . . . ?
C5 C6 C7 C8 0.9(14) . . . . ?
Fe1 C6 C7 C8 -58.0(9) . . . . ?
C5 C6 C7 Fe1 58.9(8) . . . . ?
F5 C19 C14 C15 179.8(10) . . . . ?
C18 C19 C14 C15 -1.7(17) . . . . ?
F5 C19 C14 P1 -0.9(16) . . . . ?
C18 C19 C14 P1 177.6(9) . . . . ?
F1 C15 C14 C19 -177.5(10) . . . . ?
C16 C15 C14 C19 3.5(18) . . . . ?
F1 C15 C14 P1 3.2(16) . . . . ?
C16 C15 C14 P1 -175.8(10) . . . . ?
C9 P1 C14 C19 108.4(10) . . . . ?
C20 P1 C14 C19 -137.5(10) . . . . ?
Ag1 P1 C14 C19 -22.2(12) . . . . ?
C9 P1 C14 C15 -72.3(11) . . . . ?
C20 P1 C14 C15 41.8(11) . . . . ?
Ag1 P1 C14 C15 157.0(8) . . . . ?
F29 C68 C69 F30 6.1(17) . . . . ?
C67 C68 C69 F30 -171.3(11) . . . . ?
F29 C68 C69 C64 179.2(11) . . . . ?
C67 C68 C69 C64 2(2) . . . . ?
C65 C64 C69 F30 171.2(11) . . . . ?
P3 C64 C69 F30 -0.7(19) . . . . ?
C65 C64 C69 C68 -1.8(19) . . . . ?
P3 C64 C69 C68 -173.7(10) . . . . ?
C43 C42 C47 F20 179.1(11) . . . . ?
P2 C42 C47 F20 5.6(16) . . . . ?
C43 C42 C47 C46 1.6(19) . . . . ?
P2 C42 C47 C46 -171.9(10) . . . . ?
C55 C56 C57 C53 -0.3(14) . . . . ?
Fe3 C56 C57 C53 59.8(8) . . . . ?
C55 C56 C57 Fe3 -60.1(9) . . . . ?
C20 P1 C9 C10 97.4(11) . . . . ?
C14 P1 C9 C10 -155.6(11) . . . . ?
Ag1 P1 C9 C10 -22.4(12) . . . . ?
C20 P1 C9 C13 -89.8(12) . . . . ?
C14 P1 C9 C13 17.2(13) . . . . ?
Ag1 P1 C9 C13 150.4(10) . . . . ?
C20 P1 C9 Fe1 -178.0(6) . . . . ?
C14 P1 C9 Fe1 -71.0(8) . . . . ?
Ag1 P1 C9 Fe1 62.2(7) . . . . ?
C28 C29 C30 C26 -1.8(14) . . . . ?
Fe2 C29 C30 C26 -60.6(8) . . . . ?
C28 C29 C30 Fe2 58.8(9) . . . . ?
F20 C47 C46 F19 0.8(18) . . . . ?
C42 C47 C46 F19 178.5(11) . . . . ?
F20 C47 C46 C45 180.0(12) . . . . ?
C42 C47 C46 C45 -2(2) . . . . ?
C35 C31 C32 C33 -0.4(14) . . . . ?
P2 C31 C32 C33 176.2(10) . . . . ?
Fe2 C31 C32 C33 59.5(9) . . . . ?
C35 C31 C32 Fe2 -59.9(8) . . . . ?
P2 C31 C32 Fe2 116.7(11) . . . . ?
C34 C33 C32 C31 0.3(14) . . . . ?
Fe2 C33 C32 C31 -58.9(9) . . . . ?
C34 C33 C32 Fe2 59.1(8) . . . . ?
F6 C21 C20 C25 177.4(11) . . . . ?
C22 C21 C20 C25 -1.4(19) . . . . ?
F6 C21 C20 P1 3.7(18) . . . . ?
C22 C21 C20 P1 -175.1(10) . . . . ?
C9 P1 C20 C25 -174.2(10) . . . . ?
C14 P1 C20 C25 74.1(11) . . . . ?
Ag1 P1 C20 C25 -50.0(11) . . . . ?
C9 P1 C20 C21 -0.7(13) . . . . ?
C14 P1 C20 C21 -112.3(11) . . . . ?
Ag1 P1 C20 C21 123.5(10) . . . . ?
C13 C12 C11 C10 1.3(15) . . . . ?
Fe1 C12 C11 C10 -58.1(8) . . . . ?
C13 C12 C11 Fe1 59.4(9) . . . . ?
C5 C4 C8 C7 3.6(14) . . . . ?
C1 C4 C8 C7 -175.6(12) . . . . ?
Fe1 C4 C8 C7 60.4(9) . . . . ?
C5 C4 C8 Fe1 -56.8(8) . . . . ?
C1 C4 C8 Fe1 124.0(13) . . . . ?
C6 C7 C8 C4 -2.8(15) . . . . ?
Fe1 C7 C8 C4 -61.1(9) . . . . ?
C6 C7 C8 Fe1 58.2(9) . . . . ?
F9 C24 C23 F8 -1(2) . . . . ?
C25 C24 C23 F8 -178.6(12) . . . . ?
F9 C24 C23 C22 179.2(12) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
F7 C22 C23 F8 1(2) . . . . ?
C21 C22 C23 F8 179.7(12) . . . . ?
F7 C22 C23 C24 -178.9(12) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C51 C52 C48 C49 -2.7(13) . . . . ?
Fe3 C52 C48 C49 -60.9(8) . . . . ?
C51 C52 C48 C3 171.1(11) . . . . ?
Fe3 C52 C48 C3 112.9(11) . . . . ?
C51 C52 C48 Fe3 58.2(9) . . . . ?
C50 C49 C48 C52 1.3(13) . . . . ?
Fe3 C49 C48 C52 60.9(8) . . . . ?
C50 C49 C48 C3 -172.3(11) . . . . ?
Fe3 C49 C48 C3 -112.8(12) . . . . ?
C50 C49 C48 Fe3 -59.5(8) . . . . ?
N3 C3 C48 C52 9.8(17) . . . . ?
N2 C3 C48 C52 -168.0(10) . . . . ?
N3 C3 C48 C49 -177.5(10) . . . . ?
N2 C3 C48 C49 4.7(17) . . . . ?
N3 C3 C48 Fe3 95.6(11) . . . . ?
N2 C3 C48 Fe3 -82.2(11) . . . . ?
C13 C9 C10 C11 1.7(14) . . . . ?
P1 C9 C10 C11 175.7(8) . . . . ?
Fe1 C9 C10 C11 61.1(8) . . . . ?
C13 C9 C10 Fe1 -59.3(8) . . . . ?
P1 C9 C10 Fe1 114.7(9) . . . . ?
C12 C11 C10 C9 -1.9(14) . . . . ?
Fe1 C11 C10 C9 -61.1(9) . . . . ?
C12 C11 C10 Fe1 59.2(9) . . . . ?
F3 C17 C18 F4 0.4(19) . . . . ?
C16 C17 C18 F4 -177.0(12) . . . . ?
F3 C17 C18 C19 -177.9(11) . . . . ?
C16 C17 C18 C19 5(2) . . . . ?
F5 C19 C18 C17 176.3(11) . . . . ?
C14 C19 C18 C17 -2.3(19) . . . . ?
F5 C19 C18 F4 -2.1(16) . . . . ?
C14 C19 C18 F4 179.3(10) . . . . ?
C21 C20 C25 F10 179.3(11) . . . . ?
P1 C20 C25 F10 -6.5(16) . . . . ?
C21 C20 C25 C24 3(2) . . . . ?
P1 C20 C25 C24 176.7(11) . . . . ?
F9 C24 C25 F10 2.7(19) . . . . ?
C23 C24 C25 F10 -179.2(12) . . . . ?
F9 C24 C25 C20 179.4(12) . . . . ?
C23 C24 C25 C20 -3(2) . . . . ?
C28 C27 C26 C30 -0.4(13) . . . . ?
Fe2 C27 C26 C30 58.6(8) . . . . ?
C28 C27 C26 C2 178.8(10) . . . . ?
Fe2 C27 C26 C2 -122.2(11) . . . . ?
C28 C27 C26 Fe2 -59.0(8) . . . . ?
C29 C30 C26 C27 1.4(13) . . . . ?
Fe2 C30 C26 C27 -59.2(8) . . . . ?
C29 C30 C26 C2 -177.8(10) . . . . ?
Fe2 C30 C26 C2 121.6(11) . . . . ?
C29 C30 C26 Fe2 60.6(8) . . . . ?
N2 C2 C26 C27 -173.6(11) . . . . ?
N1 C2 C26 C27 3.4(16) . . . . ?
N2 C2 C26 C30 5.5(17) . . . . ?
N1 C2 C26 C30 -177.5(10) . . . . ?
N2 C2 C26 Fe2 95.5(13) . . . . ?
N1 C2 C26 Fe2 -87.4(13) . . . . ?
C11 C12 C13 C9 -0.3(15) . . . . ?
Fe1 C12 C13 C9 59.0(8) . . . . ?
C11 C12 C13 Fe1 -59.3(9) . . . . ?
C10 C9 C13 C12 -0.9(14) . . . . ?
P1 C9 C13 C12 -174.7(9) . . . . ?
Fe1 C9 C13 C12 -59.4(9) . . . . ?
C10 C9 C13 Fe1 58.5(8) . . . . ?
P1 C9 C13 Fe1 -115.3(10) . . . . ?
F19 C46 C45 F18 4(2) . . . . ?
C47 C46 C45 F18 -175.6(12) . . . . ?
F19 C46 C45 C44 -179.7(15) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
F17 C44 C45 F18 -1(3) . . . . ?
C43 C44 C45 F18 177.4(14) . . . . ?
F17 C44 C45 C46 -178.2(15) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C56 C57 C53 C54 -0.5(13) . . . . ?
Fe3 C57 C53 C54 58.8(8) . . . . ?
C56 C57 C53 P3 -176.7(7) . . . . ?
Fe3 C57 C53 P3 -117.4(8) . . . . ?
C56 C57 C53 Fe3 -59.3(8) . . . . ?
C55 C54 C53 C57 1.2(14) . . . . ?
Fe3 C54 C53 C57 -58.1(8) . . . . ?
C55 C54 C53 P3 176.7(9) . . . . ?
Fe3 C54 C53 P3 117.4(10) . . . . ?
C55 C54 C53 Fe3 59.3(9) . . . . ?
C58 P3 C53 C57 140.6(10) . . . . ?
C64 P3 C53 C57 -111.7(10) . . . . ?
C58 P3 C53 C54 -34.5(13) . . . . ?
C64 P3 C53 C54 73.1(12) . . . . ?
C58 P3 C53 Fe3 57.9(9) . . . . ?
C64 P3 C53 Fe3 165.5(7) . . . . ?
Cl2 C101 C100 Cl11 -38(5) . . . . ?
Cl22 C998 C102 Cl21 70(5) . . . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_x2821_renumbered_sq
_database_code_depnum_ccdc_archive 'CCDC 2021519'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C93 H97 Au F3 Fe3 O8 P3 S'
_chemical_formula_weight         1889.19

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   23.1998(4)
_cell_length_b                   16.4337(2)
_cell_length_c                   23.6527(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.834(2)
_cell_angle_gamma                90
_cell_volume                     8584.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    18208
_cell_measurement_theta_min      2.4930
_cell_measurement_theta_max      31.5270

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    2.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;    
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            60373
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         30.507
_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             26202
_reflns_number_gt                18610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
one molecule of THF was squeezed from the asymmetric unit.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+12.6164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26202
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C62 C 0.5342(2) 0.3689(3) 0.66299(19) 0.0459(11) Uani 1 1 d . . . . .
H3 H 0.5581 0.3223 0.6693 0.055 Uiso 1 1 calc R U . . .
C72 C 0.64690(19) 0.3151(3) 0.60004(17) 0.0477(11) Uani 1 1 d . . . . .
H4 H 0.6538 0.3709 0.6014 0.057 Uiso 1 1 calc R U . . .
C71 C 0.6945(2) 0.2627(4) 0.6225(2) 0.0642(15) Uani 1 1 d . . . . .
H5 H 0.7333 0.2833 0.6393 0.077 Uiso 1 1 calc R U . . .
C50 C 0.33687(15) -0.16992(19) 0.64741(13) 0.0229(6) Uani 1 1 d . . . . .
H6 H 0.3301 -0.1439 0.6797 0.027 Uiso 1 1 calc R U . . .
C1 C 0.24004(15) 0.30084(19) 0.59390(13) 0.0233(6) Uani 1 1 d . . . . .
C200 C 0.4036(3) 0.3821(5) 0.2371(3) 0.100(3) Uani 1 1 d . . . . .
H8A H 0.4047 0.4364 0.2534 0.120 Uiso 1 1 calc R U . . .
H8B H 0.4152 0.3855 0.2011 0.120 Uiso 1 1 calc R U . . .
C202 C 0.4102(3) 0.2513(4) 0.2756(3) 0.086(2) Uani 1 1 d . . . . .
H9A H 0.4197 0.2139 0.2480 0.103 Uiso 1 1 calc R U . . .
H9B H 0.4183 0.2245 0.3138 0.103 Uiso 1 1 calc R U . . .
C201 C 0.4463(2) 0.3272(3) 0.2812(2) 0.0646(14) Uani 1 1 d . . . . .
H10A H 0.4832 0.3181 0.2710 0.077 Uiso 1 1 calc R U . . .
H10B H 0.4565 0.3493 0.3211 0.077 Uiso 1 1 calc R U . . .
C35 C 0.19607(16) -0.0746(2) 0.45024(14) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.1699 -0.1226 0.4453 0.033 Uiso 1 1 calc R U . . .
C101 C 0.5735(3) 0.0090(5) 0.4517(4) 0.107(3) Uani 1 1 d . . . . .
H13A H 0.6129 0.0352 0.4634 0.129 Uiso 1 1 calc R U . . .
H13B H 0.5708 -0.0268 0.4834 0.129 Uiso 1 1 calc R U . . .
C102 C 0.5241(3) 0.0703(4) 0.4375(4) 0.100(2) Uani 1 1 d . . . . .
H14A H 0.4986 0.0627 0.4629 0.119 Uiso 1 1 calc R U . . .
H14B H 0.5408 0.1248 0.4436 0.119 Uiso 1 1 calc R U . . .
C303 C 0.3048(3) 0.0482(4) 0.2914(3) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.3249 0.0079 0.3208 0.105 Uiso 1 1 calc R U . . .
H15B H 0.3311 0.0610 0.2676 0.105 Uiso 1 1 calc R U . . .
C302 C 0.2468(4) 0.0158(7) 0.2532(4) 0.132(4) Uani 1 1 d . . . . .
H16A H 0.2379 -0.0363 0.2677 0.158 Uiso 1 1 calc R U . . .
H16B H 0.2476 0.0094 0.2126 0.158 Uiso 1 1 calc R U . . .
C301 C 0.2011(4) 0.0786(6) 0.2566(4) 0.155(5) Uani 1 1 d . . . . .
H17A H 0.1764 0.0945 0.2171 0.186 Uiso 1 1 calc R U . . .
H17B H 0.1748 0.0574 0.2781 0.186 Uiso 1 1 calc R U . . .
C300 C 0.2357(4) 0.1481(6) 0.2881(3) 0.112(3) Uani 1 1 d . . . . .
H18A H 0.2388 0.1899 0.2602 0.134 Uiso 1 1 calc R U . . .
H18B H 0.2163 0.1713 0.3153 0.134 Uiso 1 1 calc R U . . .
C501 C 0.2024(3) 0.5455(4) 0.3893(3) 0.095(2) Uani 1 1 d . . . . .
H19A H 0.2347 0.5354 0.3722 0.114 Uiso 1 1 calc R U . . .
H19B H 0.1820 0.4945 0.3909 0.114 Uiso 1 1 calc R U . . .
C500 C 0.2272(3) 0.5801(4) 0.4495(2) 0.0718(17) Uani 1 1 d . . . . .
H20A H 0.2204 0.5429 0.4786 0.086 Uiso 1 1 calc R U . . .
H20B H 0.2705 0.5887 0.4586 0.086 Uiso 1 1 calc R U . . .
C503 C 0.1463(3) 0.6587(6) 0.3943(6) 0.178(6) Uani 1 1 d . . . . .
H21A H 0.1086 0.6429 0.4009 0.214 Uiso 1 1 calc R U . . .
H21B H 0.1414 0.7127 0.3770 0.214 Uiso 1 1 calc R U . . .
C23 C 0.38576(15) -0.00391(19) 0.77349(13) 0.0237(7) Uani 1 1 d . . . . .
C42 C 0.05833(16) -0.1982(2) 0.56417(14) 0.0287(7) Uani 1 1 d . . . . .
H33 H 0.0206 -0.2213 0.5599 0.034 Uiso 1 1 calc R U . . .
C2 C 0.19945(15) 0.24037(19) 0.56550(14) 0.0235(6) Uani 1 1 d . . . . .
H35 H 0.1786 0.2114 0.5868 0.028 Uiso 1 1 calc R U . . .
C25 C 0.47998(18) -0.0648(3) 0.77425(17) 0.0395(9) Uani 1 1 d . . . . .
H36 H 0.5160 -0.0623 0.7648 0.047 Uiso 1 1 calc R U . . .
C47 C 0.35675(18) -0.2490(2) 0.55198(16) 0.0351(8) Uani 1 1 d . . . . .
H37 H 0.3634 -0.2762 0.5201 0.042 Uiso 1 1 calc R U . . .
C18 C 0.32192(16) 0.0821(2) 0.86062(14) 0.0268(7) Uani 1 1 d . . . . .
H38 H 0.3636 0.0744 0.8726 0.032 Uiso 1 1 calc R U . . .
C13 C 0.37259(15) 0.1992(2) 0.68646(14) 0.0242(7) Uani 1 1 d . . . . .
H39 H 0.3576 0.1756 0.6466 0.029 Uiso 1 1 calc R U . . .
C20 C 0.23032(18) 0.1038(2) 0.88455(16) 0.0340(8) Uani 1 1 d . . . . .
H40 H 0.2105 0.1109 0.9129 0.041 Uiso 1 1 calc R U . . .
C38 C 0.26238(15) 0.0298(2) 0.49253(14) 0.0250(7) Uani 1 1 d . . . . .
H41 H 0.2895 0.0661 0.5216 0.030 Uiso 1 1 calc R U . . .
C49 C 0.38400(16) -0.2247(2) 0.65637(16) 0.0309(8) Uani 1 1 d . . . . .
H42 H 0.4089 -0.2353 0.6947 0.037 Uiso 1 1 calc R U . . .
C12 C 0.36518(14) 0.16511(19) 0.73975(13) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.28959(14) 0.08381(18) 0.80032(13) 0.0204(6) Uani 1 1 d . . . . .
C59 C 0.39657(17) 0.2123(2) 0.44173(17) 0.0361(8) Uani 1 1 d . . . . .
H45 H 0.3753 0.1837 0.4049 0.043 Uiso 1 1 calc R U . . .
C3 C 0.18963(14) 0.22263(19) 0.50566(14) 0.0213(6) Uani 1 1 d . . . . .
C39 C 0.17000(14) -0.12777(19) 0.57512(13) 0.0215(6) Uani 1 1 d . . . . .
C4 C 0.22013(15) 0.26732(19) 0.47360(14) 0.0241(7) Uani 1 1 d . . . . .
H49 H 0.2132 0.2561 0.4335 0.029 Uiso 1 1 calc R U . . .
C7 C 0.25199(15) 0.31816(19) 0.65799(14) 0.0241(7) Uani 1 1 d . . . . .
C45 C 0.29919(14) -0.15333(19) 0.58975(14) 0.0219(6) Uani 1 1 d . . . . .
C53 C 0.33985(18) 0.4053(2) 0.39481(18) 0.0399(9) Uani 1 1 d . . . . .
H52 H 0.3491 0.4070 0.3571 0.048 Uiso 1 1 calc R U . . .
C6 C 0.27021(15) 0.3449(2) 0.56088(14) 0.0240(7) Uani 1 1 d . . . . .
H53 H 0.2970 0.3859 0.5794 0.029 Uiso 1 1 calc R U . . .
C30 C 0.12269(15) 0.0969(2) 0.50576(15) 0.0253(7) Uani 1 1 d . . . . .
H54 H 0.1312 0.0915 0.5488 0.030 Uiso 1 1 calc R U . . .
C34 C 0.23079(14) -0.03856(19) 0.50555(13) 0.0208(6) Uani 1 1 d . . . . .
C9 C 0.28949(18) 0.3761(2) 0.75120(16) 0.0330(8) Uani 1 1 d . . . . .
H56 H 0.3104 0.4129 0.7836 0.040 Uiso 1 1 calc R U . . .
C11 C 0.23432(15) 0.2688(2) 0.69945(15) 0.0261(7) Uani 1 1 d . . . . .
H57 H 0.2108 0.2184 0.6901 0.031 Uiso 1 1 calc R U . . .
C57 C 0.42237(16) 0.2604(2) 0.53747(16) 0.0291(7) Uani 1 1 d . . . . .
H58 H 0.4222 0.2704 0.5783 0.035 Uiso 1 1 calc R U . . .
C603 C 0.0401(2) 0.4910(3) 0.4345(2) 0.0593(13) Uani 1 1 d . . . . .
H59A H 0.0576 0.4902 0.4022 0.071 Uiso 1 1 calc R U . . .
H59B H 0.0098 0.5338 0.4270 0.071 Uiso 1 1 calc R U . . .
C5 C 0.26101(15) 0.32873(19) 0.50076(15) 0.0240(7) Uani 1 1 d . . . . .
C68 C 0.5788(2) 0.2022(3) 0.57398(19) 0.0490(11) Uani 1 1 d . . . . .
H61 H 0.5399 0.1812 0.5583 0.059 Uiso 1 1 calc R U . . .
C36 C 0.20701(18) -0.0278(2) 0.40407(14) 0.0330(8) Uani 1 1 d . . . . .
H64 H 0.1887 -0.0374 0.3614 0.040 Uiso 1 1 calc R U . . .
C40 C 0.12713(15) -0.0856(2) 0.59396(13) 0.0226(6) Uani 1 1 d . . . . .
H65 H 0.1359 -0.0339 0.6103 0.027 Uiso 1 1 calc R U . . .
C29 C 0.14687(15) 0.1580(2) 0.47646(14) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.43939(17) -0.0007(2) 0.75947(16) 0.0335(8) Uani 1 1 d . . . . .
H67 H 0.4482 0.0447 0.7401 0.040 Uiso 1 1 calc R U . . .
C51 C 0.29644(16) 0.3711(2) 0.46759(16) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.15724(16) -0.2063(2) 0.55199(14) 0.0271(7) Uani 1 1 d . . . . .
H69 H 0.1861 -0.2353 0.5404 0.033 Uiso 1 1 calc R U . . .
C31 C 0.08474(15) 0.0452(2) 0.46233(16) 0.0302(7) Uani 1 1 d . . . . .
H71 H 0.0624 -0.0019 0.4701 0.036 Uiso 1 1 calc R U . . .
C33 C 0.12354(15) 0.1422(2) 0.41387(14) 0.0288(7) Uani 1 1 d . . . . .
H72 H 0.1324 0.1739 0.3824 0.035 Uiso 1 1 calc R U . . .
C21 C 0.19761(16) 0.1052(2) 0.82471(15) 0.0279(7) Uani 1 1 d . . . . .
H73 H 0.1559 0.1133 0.8128 0.033 Uiso 1 1 calc R U . . .
C28 C 0.37299(16) -0.0722(2) 0.80196(15) 0.0288(7) Uani 1 1 d . . . . .
H75 H 0.3369 -0.0749 0.8113 0.035 Uiso 1 1 calc R U . . .
C56 C 0.46430(16) 0.2941(2) 0.50989(16) 0.0282(7) Uani 1 1 d . . . . .
C70 C 0.6852(2) 0.1802(4) 0.6205(2) 0.0690(17) Uani 1 1 d . . . . .
H78 H 0.7178 0.1450 0.6354 0.083 Uiso 1 1 calc R U . . .
C46 C 0.30941(17) -0.1942(2) 0.54186(15) 0.0297(7) Uani 1 1 d . . . . .
H79 H 0.2845 -0.1846 0.5034 0.036 Uiso 1 1 calc R U . . .
C32 C 0.08516(16) 0.0727(2) 0.40546(15) 0.0317(8) Uani 1 1 d . . . . .
H82 H 0.0629 0.0482 0.3672 0.038 Uiso 1 1 calc R U . . .
C14 C 0.40519(16) 0.2729(2) 0.70162(16) 0.0306(8) Uani 1 1 d . . . . .
H83 H 0.4163 0.3095 0.6740 0.037 Uiso 1 1 calc R U . . .
C63 C 0.5199(2) 0.4049(3) 0.7107(2) 0.0641(16) Uani 1 1 d . . . . .
H84 H 0.5351 0.3830 0.7486 0.077 Uiso 1 1 calc R U . . .
C16 C 0.39381(15) 0.2195(2) 0.78769(14) 0.0252(7) Uani 1 1 d . . . . .
H85 H 0.3957 0.2126 0.8294 0.030 Uiso 1 1 calc R U . . .
C37 C 0.24733(17) 0.0357(2) 0.42962(15) 0.0311(8) Uani 1 1 d . . . . .
H86 H 0.2619 0.0776 0.4078 0.037 Uiso 1 1 calc R U . . .
C48 C 0.39421(17) -0.2637(2) 0.60866(17) 0.0339(8) Uani 1 1 d . . . . .
H89 H 0.4263 -0.3000 0.6148 0.041 Uiso 1 1 calc R U . . .
C8 C 0.28624(17) 0.3850(2) 0.69055(15) 0.0283(7) Uani 1 1 d . . . . .
H90 H 0.3047 0.4289 0.6739 0.034 Uiso 1 1 calc R U . . .
C52 C 0.29416(17) 0.3568(2) 0.40725(16) 0.0328(8) Uani 1 1 d . . . . .
H91 H 0.2664 0.3197 0.3795 0.039 Uiso 1 1 calc R U . . .
C43 C 0.10104(17) -0.2407(2) 0.54650(16) 0.0326(8) Uani 1 1 d . . . . .
H93 H 0.0922 -0.2927 0.5308 0.039 Uiso 1 1 calc R U . . .
C15 C 0.41803(16) 0.2853(2) 0.76391(16) 0.0310(8) Uani 1 1 d . . . . .
H94 H 0.4393 0.3323 0.7863 0.037 Uiso 1 1 calc R U . . .
C73 C 0.51181(18) 0.3508(2) 0.10216(16) 0.0360(9) Uani 1 1 d . . . . .
C41 C 0.07142(15) -0.1206(2) 0.58844(14) 0.0268(7) Uani 1 1 d . . . . .
H97 H 0.0428 -0.0924 0.6009 0.032 Uiso 1 1 calc R U . . .
C55 C 0.34360(16) 0.4291(2) 0.49165(18) 0.0325(8) Uani 1 1 d . . . . .
H98 H 0.3557 0.4505 0.5323 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4779(2) 0.4725(3) 0.5986(3) 0.0564(13) Uani 1 1 d . . . . .
H99 H 0.4649 0.4973 0.5615 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4832(3) 0.4730(4) 0.7013(3) 0.079(2) Uani 1 1 d . . . . .
H100 H 0.4728 0.4963 0.7326 0.094 Uiso 1 1 calc R U . . .
C65 C 0.4623(3) 0.5058(3) 0.6456(3) 0.0767(18) Uani 1 1 d . . . . .
H101 H 0.4373 0.5512 0.6392 0.092 Uiso 1 1 calc R U . . .
C27 C 0.41371(17) -0.1368(2) 0.81665(17) 0.0359(8) Uani 1 1 d . . . . .
H102 H 0.4049 -0.1825 0.8356 0.043 Uiso 1 1 calc R U . . .
C10 C 0.25761(16) 0.3042(2) 0.75694(15) 0.0294(7) Uani 1 1 d . . . . .
H104 H 0.2525 0.2830 0.7938 0.035 Uiso 1 1 calc R U . . .
C60 C 0.44734(16) 0.2637(2) 0.45017(16) 0.0321(8) Uani 1 1 d . . . . .
H106 H 0.4675 0.2765 0.4204 0.039 Uiso 1 1 calc R U . . .
C61 C 0.51293(17) 0.4021(2) 0.60637(18) 0.0380(9) Uani 1 1 d . . . . .
C22 C 0.22741(15) 0.09465(19) 0.78294(14) 0.0233(6) Uani 1 1 d . . . . .
H108 H 0.2056 0.0948 0.7428 0.028 Uiso 1 1 calc R U . . .
C26 C 0.46706(18) -0.1325(2) 0.80294(16) 0.0371(9) Uani 1 1 d . . . . .
H110 H 0.4946 -0.1752 0.8130 0.045 Uiso 1 1 calc R U . . .
C600 C 0.1079(2) 0.4277(3) 0.5125(2) 0.0603(13) Uani 1 1 d . . . . .
H11A H 0.1168 0.4277 0.5554 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1450 0.4155 0.5033 0.072 Uiso 1 1 calc R U . . .
C100 C 0.5637(5) -0.0344(5) 0.3981(3) 0.129(4) Uani 1 1 d . . . . .
H11C H 0.5688 -0.0922 0.4063 0.155 Uiso 1 1 calc R U . . .
H11D H 0.5930 -0.0176 0.3787 0.155 Uiso 1 1 calc R U . . .
C203 C 0.3468(3) 0.2779(4) 0.2534(3) 0.0805(18) Uani 1 1 d . . . . .
H11E H 0.3227 0.2375 0.2264 0.097 Uiso 1 1 calc R U . . .
H11F H 0.3304 0.2850 0.2861 0.097 Uiso 1 1 calc R U . . .
C601 C 0.0609(2) 0.3655(3) 0.4854(3) 0.0662(15) Uani 1 1 d . . . . .
H998 H 0.0452 0.3418 0.5153 0.079 Uiso 1 1 calc R U . . .
H999 H 0.0777 0.3224 0.4673 0.079 Uiso 1 1 calc R U . . .
C19 C 0.29239(17) 0.0917(2) 0.90229(15) 0.0335(8) Uani 1 1 d . . . . .
H118 H 0.3140 0.0902 0.9425 0.040 Uiso 1 1 calc R U . . .
C602 C 0.0117(2) 0.4101(3) 0.4393(2) 0.0594(13) Uani 1 1 d . . . . .
H119 H 0.0006 0.3815 0.4016 0.071 Uiso 1 1 calc R U . . .
H120 H -0.0240 0.4167 0.4519 0.071 Uiso 1 1 calc R U . . .
C67 C 0.58814(17) 0.2852(3) 0.57514(15) 0.0351(8) Uani 1 1 d . . . . .
C502 C 0.1618(4) 0.6019(4) 0.3554(3) 0.124(4) Uani 1 1 d . . . . .
H12A H 0.1257 0.5744 0.3312 0.149 Uiso 1 1 calc R U . . .
H12B H 0.1800 0.6304 0.3292 0.149 Uiso 1 1 calc R U . . .
C58 C 0.38077(17) 0.2102(2) 0.49472(17) 0.0340(8) Uani 1 1 d . . . . .
H134 H 0.3469 0.1798 0.5010 0.041 Uiso 1 1 calc R U . . .
C54 C 0.37001(19) 0.4498(2) 0.4469(2) 0.0414(10) Uani 1 1 d . . . . .
H136 H 0.4038 0.4876 0.4514 0.050 Uiso 1 1 calc R U . . .
C69 C 0.6278(3) 0.1498(3) 0.5964(2) 0.0673(15) Uani 1 1 d . . . . .
H143 H 0.6216 0.0938 0.5949 0.081 Uiso 1 1 calc R U . . .
C103 C 0.4898(4) 0.0589(5) 0.3770(3) 0.118(3) Uani 1 1 d . . . . .
H911 H 0.4469 0.0636 0.3724 0.142 Uiso 1 1 calc R U . . .
H912 H 0.5004 0.1001 0.3526 0.142 Uiso 1 1 calc R U . . .
O3 O 0.54855(15) 0.47229(16) 0.17214(12) 0.0462(7) Uani 1 1 d . . . . .
O100 O 0.5025(3) -0.0183(3) 0.3593(2) 0.1175(19) Uani 1 1 d . . . . .
O1 O 0.62329(12) 0.3843(2) 0.15171(11) 0.0458(7) Uani 1 1 d . . . . .
O600 O 0.08558(15) 0.50493(18) 0.48922(16) 0.0568(9) Uani 1 1 d . . . . .
O2 O 0.56468(14) 0.33704(17) 0.21489(11) 0.0451(7) Uani 1 1 d . . . . .
O200 O 0.34567(19) 0.3495(4) 0.2245(3) 0.135(2) Uani 1 1 d . . . . .
O300 O 0.2936(2) 0.1182(3) 0.31950(16) 0.0853(13) Uani 1 1 d . . . . .
O500 O 0.1966(3) 0.6580(3) 0.4513(2) 0.1087(18) Uani 1 1 d . . . . .
F2 F 0.51020(10) 0.39474(14) 0.05450(9) 0.0411(5) Uani 1 1 d . . . . .
F3 F 0.52244(15) 0.27478(15) 0.09093(11) 0.0728(10) Uani 1 1 d . . . . .
F1 F 0.45628(12) 0.3538(2) 0.10783(12) 0.0681(8) Uani 1 1 d . . . . .
P1 P 0.32734(4) 0.07226(5) 0.74448(3) 0.01963(16) Uani 1 1 d . . . . .
P3 P 0.52880(4) 0.35975(6) 0.54086(4) 0.0318(2) Uani 1 1 d . . . . .
P2 P 0.23999(4) -0.07671(5) 0.57850(3) 0.01947(16) Uani 1 1 d . . . . .
Fe2 Fe 0.17102(2) 0.04338(3) 0.45614(2) 0.02153(9) Uani 1 1 d . . . . .
Fe1 Fe 0.32669(2) 0.27707(3) 0.72368(2) 0.02228(10) Uani 1 1 d . . . . .
Fe3 Fe 0.37729(2) 0.32707(3) 0.46422(2) 0.02713(11) Uani 1 1 d . . . . .
Au1 Au 0.27234(2) 0.01434(2) 0.65571(2) 0.02004(3) Uani 1 1 d . . . . .
S1 S 0.56840(4) 0.39035(5) 0.16810(4) 0.02841(18) 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
C62 C61 1.389(6) . ?
C62 C63 1.399(6) . ?
C72 C71 1.372(6) . ?
C72 C67 1.398(6) . ?
C71 C70 1.371(8) . ?
C50 C49 1.382(5) . ?
C50 C45 1.403(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.400(4) . ?
C1 C7 1.483(4) . ?
C200 O200 1.392(7) . ?
C200 C201 1.501(7) . ?
C202 C203 1.470(8) . ?
C202 C201 1.485(8) . ?
C35 C36 1.420(5) . ?
C35 C34 1.437(4) . ?
C35 Fe2 2.041(3) . ?
C101 C100 1.411(10) . ?
C101 C102 1.485(9) . ?
C102 C103 1.421(9) . ?
C303 O300 1.392(8) . ?
C303 C302 1.472(10) . ?
C302 C301 1.500(13) . ?
C301 C300 1.463(11) . ?
C300 O300 1.409(8) . ?
C501 C502 1.388(8) . ?
C501 C500 1.475(8) . ?
C500 O500 1.472(6) . ?
C503 C502 1.431(13) . ?
C503 O500 1.490(11) . ?
C23 C24 1.383(5) . ?
C23 C28 1.387(5) . ?
C23 P1 1.818(3) . ?
C42 C43 1.378(5) . ?
C42 C41 1.393(5) . ?
C2 C3 1.394(4) . ?
C25 C26 1.382(6) . ?
C25 C24 1.385(5) . ?
C47 C48 1.378(5) . ?
C47 C46 1.383(5) . ?
C18 C19 1.371(5) . ?
C18 C17 1.394(4) . ?
C13 C14 1.415(5) . ?
C13 C12 1.437(4) . ?
C13 Fe1 2.030(3) . ?
C20 C19 1.385(5) . ?
C20 C21 1.386(5) . ?
C38 C37 1.424(4) . ?
C38 C34 1.425(4) . ?
C38 Fe2 2.041(3) . ?
C49 C48 1.380(5) . ?
C12 C16 1.437(4) . ?
C12 P1 1.781(3) . ?
C12 Fe1 2.030(3) . ?
C17 C22 1.385(4) . ?
C17 P1 1.804(3) . ?
C59 C58 1.410(5) . ?
C59 C60 1.414(5) . ?
C59 Fe3 2.047(4) . ?
C3 C4 1.394(4) . ?
C3 C29 1.473(4) . ?
C39 C40 1.392(4) . ?
C39 C44 1.397(4) . ?
C39 P2 1.808(3) . ?
C4 C5 1.399(5) . ?
C7 C11 1.426(5) . ?
C7 C8 1.434(5) . ?
C7 Fe1 2.055(3) . ?
C45 C46 1.398(4) . ?
C45 P2 1.822(3) . ?
C53 C54 1.419(6) . ?
C53 C52 1.427(5) . ?
C53 Fe3 2.056(4) . ?
C6 C5 1.397(5) . ?
C30 C31 1.413(5) . ?
C30 C29 1.429(4) . ?
C30 Fe2 2.053(3) . ?
C34 P2 1.786(3) . ?
C34 Fe2 2.027(3) . ?
C9 C8 1.421(5) . ?
C9 C10 1.422(5) . ?
C9 Fe1 2.039(3) . ?
C11 C10 1.425(5) . ?
C11 Fe1 2.046(3) . ?
C57 C58 1.427(5) . ?
C57 C56 1.438(5) . ?
C57 Fe3 2.046(3) . ?
C603 O600 1.415(6) . ?
C603 C602 1.503(7) . ?
C5 C51 1.474(5) . ?
C68 C67 1.380(6) . ?
C68 C69 1.396(6) . ?
C36 C37 1.408(5) . ?
C36 Fe2 2.053(3) . ?
C40 C41 1.384(4) . ?
C29 C33 1.435(4) . ?
C29 Fe2 2.063(3) . ?
C51 C55 1.430(5) . ?
C51 C52 1.431(5) . ?
C51 Fe3 2.035(3) . ?
C44 C43 1.390(5) . ?
C31 C32 1.422(5) . ?
C31 Fe2 2.052(3) . ?
C33 C32 1.425(5) . ?
C33 Fe2 2.044(3) . ?
C21 C22 1.379(5) . ?
C28 C27 1.392(5) . ?
C56 C60 1.435(5) . ?
C56 P3 1.808(4) . ?
C56 Fe3 2.049(4) . ?
C70 C69 1.373(8) . ?
C32 Fe2 2.043(3) . ?
C14 C15 1.426(5) . ?
C14 Fe1 2.043(4) . ?
C63 C64 1.382(8) . ?
C16 C15 1.412(5) . ?
C16 Fe1 2.041(3) . ?
C37 Fe2 2.055(4) . ?
C8 Fe1 2.047(3) . ?
C52 Fe3 2.045(4) . ?
C15 Fe1 2.044(4) . ?
C73 F3 1.316(4) . ?
C73 F2 1.330(4) . ?
C73 F1 1.336(5) . ?
C73 S1 1.823(4) . ?
C55 C54 1.418(5) . ?
C55 Fe3 2.038(4) . ?
C66 C65 1.381(7) . ?
C66 C61 1.392(6) . ?
C64 C65 1.368(9) . ?
C27 C26 1.374(6) . ?
C10 Fe1 2.039(3) . ?
C60 Fe3 2.041(4) . ?
C61 P3 1.836(4) . ?
C600 O600 1.417(5) . ?
C600 C601 1.489(7) . ?
C100 O100 1.459(9) . ?
C203 O200 1.356(7) . ?
C601 C602 1.507(7) . ?
C67 P3 1.836(4) . ?
C58 Fe3 2.044(4) . ?
C54 Fe3 2.055(4) . ?
C103 O100 1.395(8) . ?
O3 S1 1.436(3) . ?
O1 S1 1.444(3) . ?
O2 S1 1.435(3) . ?
P1 Au1 2.3025(8) . ?
P2 Au1 2.3017(8) . ?

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
C61 C62 C63 120.6(5) . . ?
C71 C72 C67 120.5(5) . . ?
C70 C71 C72 120.5(5) . . ?
C49 C50 C45 120.3(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C7 121.2(3) . . ?
C6 C1 C7 120.1(3) . . ?
O200 C200 C201 107.8(5) . . ?
C203 C202 C201 104.9(5) . . ?
C202 C201 C200 102.1(5) . . ?
C36 C35 C34 107.1(3) . . ?
C36 C35 Fe2 70.1(2) . . ?
C34 C35 Fe2 68.80(19) . . ?
C100 C101 C102 103.8(7) . . ?
C103 C102 C101 107.0(6) . . ?
O300 C303 C302 108.8(7) . . ?
C303 C302 C301 104.3(7) . . ?
C300 C301 C302 106.1(7) . . ?
O300 C300 C301 106.4(7) . . ?
C502 C501 C500 107.2(6) . . ?
O500 C500 C501 108.3(5) . . ?
C502 C503 O500 107.2(5) . . ?
C24 C23 C28 119.3(3) . . ?
C24 C23 P1 120.3(3) . . ?
C28 C23 P1 119.7(3) . . ?
C43 C42 C41 120.2(3) . . ?
C1 C2 C3 121.0(3) . . ?
C26 C25 C24 120.2(4) . . ?
C48 C47 C46 120.9(3) . . ?
C19 C18 C17 120.2(3) . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 Fe1 70.19(19) . . ?
C12 C13 Fe1 69.25(18) . . ?
C19 C20 C21 120.3(3) . . ?
C37 C38 C34 107.6(3) . . ?
C37 C38 Fe2 70.2(2) . . ?
C34 C38 Fe2 68.97(18) . . ?
C48 C49 C50 120.2(3) . . ?
C13 C12 C16 107.4(3) . . ?
C13 C12 P1 125.6(2) . . ?
C16 C12 P1 127.0(2) . . ?
C13 C12 Fe1 69.30(18) . . ?
C16 C12 Fe1 69.77(18) . . ?
P1 C12 Fe1 126.26(17) . . ?
C22 C17 C18 119.4(3) . . ?
C22 C17 P1 119.4(2) . . ?
C18 C17 P1 121.1(3) . . ?
C58 C59 C60 108.7(3) . . ?
C58 C59 Fe3 69.7(2) . . ?
C60 C59 Fe3 69.5(2) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 C29 120.3(3) . . ?
C4 C3 C29 120.4(3) . . ?
C40 C39 C44 119.9(3) . . ?
C40 C39 P2 118.4(2) . . ?
C44 C39 P2 121.7(3) . . ?
C3 C4 C5 121.1(3) . . ?
C11 C7 C8 107.2(3) . . ?
C11 C7 C1 126.2(3) . . ?
C8 C7 C1 126.6(3) . . ?
C11 C7 Fe1 69.31(19) . . ?
C8 C7 Fe1 69.22(19) . . ?
C1 C7 Fe1 124.1(2) . . ?
C46 C45 C50 119.0(3) . . ?
C46 C45 P2 121.4(2) . . ?
C50 C45 P2 119.6(2) . . ?
C54 C53 C52 108.0(3) . . ?
C54 C53 Fe3 69.8(2) . . ?
C52 C53 Fe3 69.2(2) . . ?
C5 C6 C1 121.5(3) . . ?
C31 C30 C29 108.6(3) . . ?
C31 C30 Fe2 69.8(2) . . ?
C29 C30 Fe2 70.07(19) . . ?
C38 C34 C35 108.1(3) . . ?
C38 C34 P2 124.6(2) . . ?
C35 C34 P2 127.1(2) . . ?
C38 C34 Fe2 70.02(18) . . ?
C35 C34 Fe2 69.82(18) . . ?
P2 C34 Fe2 130.42(17) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.93(19) . . ?
C10 C9 Fe1 69.60(19) . . ?
C10 C11 C7 108.6(3) . . ?
C10 C11 Fe1 69.3(2) . . ?
C7 C11 Fe1 70.00(19) . . ?
C58 C57 C56 107.8(3) . . ?
C58 C57 Fe3 69.5(2) . . ?
C56 C57 Fe3 69.6(2) . . ?
O600 C603 C602 107.3(4) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C51 121.0(3) . . ?
C4 C5 C51 120.5(3) . . ?
C67 C68 C69 119.8(5) . . ?
C37 C36 C35 108.8(3) . . ?
C37 C36 Fe2 70.0(2) . . ?
C35 C36 Fe2 69.25(19) . . ?
C41 C40 C39 120.1(3) . . ?
C30 C29 C33 107.1(3) . . ?
C30 C29 C3 126.0(3) . . ?
C33 C29 C3 126.9(3) . . ?
C30 C29 Fe2 69.30(19) . . ?
C33 C29 Fe2 68.84(19) . . ?
C3 C29 Fe2 125.1(2) . . ?
C23 C24 C25 120.1(4) . . ?
C55 C51 C52 107.2(3) . . ?
C55 C51 C5 125.9(3) . . ?
C52 C51 C5 126.6(3) . . ?
C55 C51 Fe3 69.5(2) . . ?
C52 C51 Fe3 69.8(2) . . ?
C5 C51 Fe3 121.6(2) . . ?
C43 C44 C39 119.5(3) . . ?
C30 C31 C32 108.3(3) . . ?
C30 C31 Fe2 69.90(19) . . ?
C32 C31 Fe2 69.4(2) . . ?
C32 C33 C29 108.1(3) . . ?
C32 C33 Fe2 69.6(2) . . ?
C29 C33 Fe2 70.25(19) . . ?
C22 C21 C20 119.4(3) . . ?
C23 C28 C27 120.5(3) . . ?
C60 C56 C57 107.0(3) . . ?
C60 C56 P3 123.4(3) . . ?
C57 C56 P3 129.6(3) . . ?
C60 C56 Fe3 69.1(2) . . ?
C57 C56 Fe3 69.3(2) . . ?
P3 C56 Fe3 127.98(19) . . ?
C71 C70 C69 119.8(5) . . ?
C47 C46 C45 119.7(3) . . ?
C31 C32 C33 107.9(3) . . ?
C31 C32 Fe2 70.0(2) . . ?
C33 C32 Fe2 69.63(19) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 Fe1 69.17(19) . . ?
C15 C14 Fe1 69.6(2) . . ?
C64 C63 C62 119.9(6) . . ?
C15 C16 C12 107.8(3) . . ?
C15 C16 Fe1 69.9(2) . . ?
C12 C16 Fe1 68.89(18) . . ?
C36 C37 C38 108.4(3) . . ?
C36 C37 Fe2 69.8(2) . . ?
C38 C37 Fe2 69.12(19) . . ?
C47 C48 C49 119.9(3) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 69.37(19) . . ?
C7 C8 Fe1 69.86(18) . . ?
C53 C52 C51 108.1(3) . . ?
C53 C52 Fe3 70.1(2) . . ?
C51 C52 Fe3 69.1(2) . . ?
C42 C43 C44 120.4(3) . . ?
C16 C15 C14 108.6(3) . . ?
C16 C15 Fe1 69.67(19) . . ?
C14 C15 Fe1 69.6(2) . . ?
F3 C73 F2 107.6(3) . . ?
F3 C73 F1 107.6(4) . . ?
F2 C73 F1 106.7(3) . . ?
F3 C73 S1 112.4(3) . . ?
F2 C73 S1 110.9(3) . . ?
F1 C73 S1 111.4(3) . . ?
C40 C41 C42 119.9(3) . . ?
C54 C55 C51 108.4(4) . . ?
C54 C55 Fe3 70.4(2) . . ?
C51 C55 Fe3 69.3(2) . . ?
C65 C66 C61 120.6(6) . . ?
C65 C64 C63 119.5(5) . . ?
C64 C65 C66 121.0(6) . . ?
C26 C27 C28 119.6(4) . . ?
C9 C10 C11 107.7(3) . . ?
C9 C10 Fe1 69.6(2) . . ?
C11 C10 Fe1 69.84(19) . . ?
C59 C60 C56 108.2(3) . . ?
C59 C60 Fe3 70.0(2) . . ?
C56 C60 Fe3 69.8(2) . . ?
C62 C61 C66 118.2(4) . . ?
C62 C61 P3 124.1(3) . . ?
C66 C61 P3 117.6(4) . . ?
C21 C22 C17 120.6(3) . . ?
C27 C26 C25 120.2(3) . . ?
O600 C600 C601 108.3(4) . . ?
C101 C100 O100 109.3(6) . . ?
O200 C203 C202 107.6(5) . . ?
C600 C601 C602 105.7(4) . . ?
C18 C19 C20 120.0(3) . . ?
C603 C602 C601 103.4(4) . . ?
C68 C67 C72 118.9(4) . . ?
C68 C67 P3 124.0(3) . . ?
C72 C67 P3 117.0(3) . . ?
C501 C502 C503 108.9(7) . . ?
C59 C58 C57 108.2(3) . . ?
C59 C58 Fe3 69.9(2) . . ?
C57 C58 Fe3 69.6(2) . . ?
C55 C54 C53 108.3(3) . . ?
C55 C54 Fe3 69.1(2) . . ?
C53 C54 Fe3 69.9(2) . . ?
C70 C69 C68 120.5(5) . . ?
O100 C103 C102 108.5(6) . . ?
C103 O100 C100 103.3(6) . . ?
C603 O600 C600 107.0(4) . . ?
C203 O200 C200 111.0(5) . . ?
C303 O300 C300 108.9(5) . . ?
C500 O500 C503 103.4(6) . . ?
C12 P1 C17 108.36(15) . . ?
C12 P1 C23 106.78(15) . . ?
C17 P1 C23 105.62(15) . . ?
C12 P1 Au1 116.29(10) . . ?
C17 P1 Au1 116.96(11) . . ?
C23 P1 Au1 101.56(10) . . ?
C56 P3 C61 102.31(16) . . ?
C56 P3 C67 101.31(17) . . ?
C61 P3 C67 101.40(18) . . ?
C34 P2 C39 106.28(14) . . ?
C34 P2 C45 104.21(15) . . ?
C39 P2 C45 108.21(15) . . ?
C34 P2 Au1 116.85(11) . . ?
C39 P2 Au1 114.02(10) . . ?
C45 P2 Au1 106.58(10) . . ?
C34 Fe2 C35 41.38(12) . . ?
C34 Fe2 C38 41.00(13) . . ?
C35 Fe2 C38 69.14(14) . . ?
C34 Fe2 C32 150.09(14) . . ?
C35 Fe2 C32 115.51(14) . . ?
C38 Fe2 C32 166.71(14) . . ?
C34 Fe2 C33 168.82(13) . . ?
C35 Fe2 C33 147.52(13) . . ?
C38 Fe2 C33 128.90(14) . . ?
C32 Fe2 C33 40.80(14) . . ?
C34 Fe2 C31 118.60(14) . . ?
C35 Fe2 C31 108.86(15) . . ?
C38 Fe2 C31 151.82(13) . . ?
C32 Fe2 C31 40.64(14) . . ?
C33 Fe2 C31 68.39(14) . . ?
C34 Fe2 C36 68.60(13) . . ?
C35 Fe2 C36 40.60(13) . . ?
C38 Fe2 C36 68.28(14) . . ?
C32 Fe2 C36 106.56(15) . . ?
C33 Fe2 C36 114.64(14) . . ?
C31 Fe2 C36 129.51(15) . . ?
C34 Fe2 C30 110.60(13) . . ?
C35 Fe2 C30 131.51(13) . . ?
C38 Fe2 C30 118.98(13) . . ?
C32 Fe2 C30 68.24(14) . . ?
C33 Fe2 C30 68.43(14) . . ?
C31 Fe2 C30 40.28(13) . . ?
C36 Fe2 C30 168.81(15) . . ?
C34 Fe2 C37 68.53(13) . . ?
C35 Fe2 C37 68.33(14) . . ?
C38 Fe2 C37 40.68(13) . . ?
C32 Fe2 C37 127.70(14) . . ?
C33 Fe2 C37 106.57(14) . . ?
C31 Fe2 C37 166.70(14) . . ?
C36 Fe2 C37 40.10(15) . . ?
C30 Fe2 C37 150.85(14) . . ?
C34 Fe2 C29 131.20(12) . . ?
C35 Fe2 C29 170.53(12) . . ?
C38 Fe2 C29 108.84(13) . . ?
C32 Fe2 C29 68.64(14) . . ?
C33 Fe2 C29 40.91(12) . . ?
C31 Fe2 C29 68.25(14) . . ?
C36 Fe2 C29 148.17(14) . . ?
C30 Fe2 C29 40.63(12) . . ?
C37 Fe2 C29 116.62(14) . . ?
C12 Fe1 C13 41.45(12) . . ?
C12 Fe1 C10 118.60(14) . . ?
C13 Fe1 C10 152.10(14) . . ?
C12 Fe1 C9 150.26(14) . . ?
C13 Fe1 C9 166.12(15) . . ?
C10 Fe1 C9 40.79(15) . . ?
C12 Fe1 C16 41.34(12) . . ?
C13 Fe1 C16 69.35(13) . . ?
C10 Fe1 C16 109.04(14) . . ?
C9 Fe1 C16 115.72(14) . . ?
C12 Fe1 C14 69.02(14) . . ?
C13 Fe1 C14 40.64(13) . . ?
C10 Fe1 C14 166.66(15) . . ?
C9 Fe1 C14 127.28(15) . . ?
C16 Fe1 C14 68.70(14) . . ?
C12 Fe1 C15 68.84(14) . . ?
C13 Fe1 C15 68.72(14) . . ?
C10 Fe1 C15 129.12(14) . . ?
C9 Fe1 C15 106.15(15) . . ?
C16 Fe1 C15 40.44(14) . . ?
C14 Fe1 C15 40.83(14) . . ?
C12 Fe1 C11 110.80(13) . . ?
C13 Fe1 C11 118.69(13) . . ?
C10 Fe1 C11 40.82(13) . . ?
C9 Fe1 C11 68.48(15) . . ?
C16 Fe1 C11 132.26(14) . . ?
C14 Fe1 C11 149.89(14) . . ?
C15 Fe1 C11 169.15(14) . . ?
C12 Fe1 C8 168.82(13) . . ?
C13 Fe1 C8 128.33(13) . . ?
C10 Fe1 C8 68.64(14) . . ?
C9 Fe1 C8 40.70(14) . . ?
C16 Fe1 C8 147.30(13) . . ?
C14 Fe1 C8 105.75(15) . . ?
C15 Fe1 C8 114.15(15) . . ?
C11 Fe1 C8 68.43(14) . . ?
C12 Fe1 C7 131.32(13) . . ?
C13 Fe1 C7 108.19(13) . . ?
C10 Fe1 C7 68.86(14) . . ?
C9 Fe1 C7 68.77(14) . . ?
C16 Fe1 C7 171.10(13) . . ?
C14 Fe1 C7 115.41(14) . . ?
C15 Fe1 C7 147.56(14) . . ?
C11 Fe1 C7 40.70(13) . . ?
C8 Fe1 C7 40.91(13) . . ?
C51 Fe3 C55 41.12(14) . . ?
C51 Fe3 C60 167.79(15) . . ?
C55 Fe3 C60 150.87(15) . . ?
C51 Fe3 C58 104.94(15) . . ?
C55 Fe3 C58 129.64(15) . . ?
C60 Fe3 C58 68.36(15) . . ?
C51 Fe3 C52 41.08(14) . . ?
C55 Fe3 C52 68.71(16) . . ?
C60 Fe3 C52 130.68(15) . . ?
C58 Fe3 C52 112.61(15) . . ?
C51 Fe3 C57 113.31(14) . . ?
C55 Fe3 C57 108.50(15) . . ?
C60 Fe3 C57 68.83(14) . . ?
C58 Fe3 C57 40.84(14) . . ?
C52 Fe3 C57 145.12(14) . . ?
C51 Fe3 C59 128.01(15) . . ?
C55 Fe3 C59 167.63(15) . . ?
C60 Fe3 C59 40.47(15) . . ?
C58 Fe3 C59 40.32(15) . . ?
C52 Fe3 C59 106.64(16) . . ?
C57 Fe3 C59 68.33(15) . . ?
C51 Fe3 C56 147.61(14) . . ?
C55 Fe3 C56 117.48(15) . . ?
C60 Fe3 C56 41.07(14) . . ?
C58 Fe3 C56 68.88(14) . . ?
C52 Fe3 C56 171.27(14) . . ?
C57 Fe3 C56 41.11(13) . . ?
C59 Fe3 C56 68.59(15) . . ?
C51 Fe3 C54 68.78(14) . . ?
C55 Fe3 C54 40.53(15) . . ?
C60 Fe3 C54 119.27(15) . . ?
C58 Fe3 C54 169.87(17) . . ?
C52 Fe3 C54 68.32(16) . . ?
C57 Fe3 C54 133.15(17) . . ?
C59 Fe3 C54 149.80(16) . . ?
C56 Fe3 C54 111.84(16) . . ?
C51 Fe3 C53 68.88(15) . . ?
C55 Fe3 C53 68.32(16) . . ?
C60 Fe3 C53 110.58(16) . . ?
C58 Fe3 C53 146.14(17) . . ?
C52 Fe3 C53 40.71(14) . . ?
C57 Fe3 C53 172.82(16) . . ?
C59 Fe3 C53 116.20(17) . . ?
C56 Fe3 C53 133.87(15) . . ?
C54 Fe3 C53 40.39(17) . . ?
P2 Au1 P1 161.30(3) . . ?
O2 S1 O3 115.16(17) . . ?
O2 S1 O1 115.59(18) . . ?
O3 S1 O1 114.2(2) . . ?
O2 S1 C73 104.14(18) . . ?
O3 S1 C73 103.29(18) . . ?
O1 S1 C73 102.07(17) . . ?

_refine_diff_density_max         1.514
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_P-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2021520'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C156.50 H127.50 Au3 Cl0 F3 Fe6 N6 O3 P6 S'
_chemical_formula_weight         3341.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4778(2)
_cell_length_b                   23.4172(6)
_cell_length_c                   27.2317(7)
_cell_angle_alpha                70.125(2)
_cell_angle_beta                 84.260(2)
_cell_angle_gamma                89.076(2)
_cell_volume                     7444.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    17864
_cell_measurement_theta_min      2.3860
_cell_measurement_theta_max      28.0740

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             3317
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    3.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            125800
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             40508
_reflns_number_gt                24904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The cations form channels with a large diameter in solid state.
These channels contain a high amount of solvent molecules as indicated
by 560 squeezed electrons per asymmetric unit. Due to the high amount of
disorder in the structure the counterions (triflate) could only be refined with a 
crude model, at one of the counterions could not be located at all. '
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+43.1456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40508
_refine_ls_number_parameters     1744
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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
C3 C 0.4386(9) 0.5313(6) 0.0302(5) 0.070(3) Uani 1 1 d . . . . .
C7 C -0.3942(7) 0.2084(5) 0.3781(5) 0.062(3) Uani 1 1 d . . . . .
H7 H -0.4330 0.1795 0.3703 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8004(14) 0.0865(6) 0.2879(6) 0.089(4) Uani 1 1 d . . . . .
H11 H 0.8088 0.0995 0.2514 0.107 Uiso 1 1 calc R U . . .
C14 C 1.4633(9) 0.9437(5) 0.4625(4) 0.062(3) Uani 1 1 d . . . . .
H14 H 1.4079 0.9714 0.4596 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0643(6) 0.3200(4) 0.1691(3) 0.0309(16) Uani 1 1 d . . . . .
C18 C 0.6999(12) 0.0758(6) 0.3136(6) 0.080(4) Uani 1 1 d . . . . .
H18 H 0.6401 0.0829 0.2948 0.097 Uiso 1 1 calc R U . . .
C19 C 1.5749(6) 0.9670(4) 0.1573(3) 0.0328(17) Uani 1 1 d . . . . .
C20 C 1.2500(6) 0.8927(4) 0.2322(3) 0.0360(18) Uani 1 1 d . . . . .
C25 C 0.7860(14) 0.7460(5) -0.0201(6) 0.117(6) Uani 1 1 d D . . . .
H25 H 0.8593 0.7544 -0.0290 0.140 Uiso 1 1 calc R U . . .
C26 C 0.6074(6) 0.7363(3) 0.1677(3) 0.0316(17) Uani 1 1 d . . . . .
C27 C 1.8651(6) 0.9667(4) 0.2153(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 1.8459 0.9705 0.2479 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5198(13) 0.8286(7) -0.0330(6) 0.1126(7) Uani 1 1 d D U . . .
H30A H 0.5416 0.8619 -0.0644 0.169 Uiso 1 1 calc R U . . .
H30B H 0.5149 0.8423 -0.0034 0.169 Uiso 1 1 calc R U . . .
H30C H 0.4507 0.8132 -0.0359 0.169 Uiso 1 1 calc R U . . .
C331 C 0.8049(6) 0.7051(4) 0.2632(3) 0.0381(19) Uani 1 1 d . . . . .
H31 H 0.7822 0.6624 0.2732 0.046 Uiso 1 1 calc R U . . .
C32 C 1.1167(6) 0.7578(4) 0.2319(4) 0.0381(19) Uani 1 1 d . . . . .
C36 C 1.5257(6) 0.9085(4) 0.1730(3) 0.0346(18) Uani 1 1 d . . . . .
H36 H 1.5233 0.8775 0.2080 0.042 Uiso 1 1 calc R U . . .
C37 C 0.8591(6) 0.5204(3) 0.1194(3) 0.0332(17) Uani 1 1 d . . . . .
C38 C 1.7811(6) 0.8569(4) 0.3737(3) 0.0373(19) Uani 1 1 d . . . . .
C39 C 0.4188(6) 0.4135(4) 0.2636(3) 0.039(2) Uani 1 1 d . . . . .
C41 C 0.7999(6) 0.7516(4) 0.2127(3) 0.0329(17) Uani 1 1 d . . . . .
C42 C 0.3895(6) 0.3220(5) 0.1555(4) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.4340 0.3587 0.1380 0.060 Uiso 1 1 calc R U . . .
C43 C -0.1576(6) 0.2853(4) 0.1954(3) 0.0354(18) Uani 1 1 d . . . . .
C44 C 0.6375(10) 0.6764(5) 0.0167(4) 0.077(4) Uani 1 1 d D . . . .
H44 H 0.6131 0.6367 0.0345 0.093 Uiso 1 1 calc R U . . .
C45 C 1.0118(6) 0.5361(4) 0.1885(3) 0.0348(18) Uani 1 1 d . . . . .
C46 C 1.0488(6) 0.7114(4) 0.1792(3) 0.040(2) Uani 1 1 d . . . . .
H46 H 1.0242 0.7044 0.1486 0.048 Uiso 1 1 calc R U . . .
C48 C -0.2245(7) 0.2488(4) 0.3874(3) 0.043(2) Uani 1 1 d . . . . .
C49 C 1.2752(6) 0.9534(4) 0.1956(4) 0.0383(19) Uani 1 1 d . . . . .
C51 C 0.2214(6) 0.2550(4) 0.4060(3) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.2083 0.2259 0.3884 0.051 Uiso 1 1 calc R U . . .
C52 C 1.1728(6) 0.8012(4) 0.2494(3) 0.0366(19) Uani 1 1 d . . . . .
C53 C 1.8266(7) 0.7998(4) 0.3902(3) 0.040(2) Uani 1 1 d . . . . .
H53 H 1.7832 0.7651 0.3992 0.048 Uiso 1 1 calc R U . . .
C54 C 1.7913(6) 0.9790(4) 0.1778(3) 0.0335(17) Uani 1 1 d . . . . .
C55 C 0.4759(6) 0.4725(4) 0.2462(4) 0.044(2) Uani 1 1 d . . . . .
C56 C 0.7910(6) 0.8024(4) 0.0998(3) 0.0315(17) Uani 1 1 d . . . . .
C57 C 1.2538(6) 0.8221(4) 0.3117(3) 0.0362(19) Uani 1 1 d . . . . .
C58 C -0.1109(8) 0.1609(5) 0.4829(4) 0.050(2) Uani 1 1 d . . . . .
H58 H -0.1690 0.1845 0.4878 0.060 Uiso 1 1 calc R U . . .
C59 C 0.8413(6) 0.8075(4) 0.2155(3) 0.0372(18) Uani 1 1 d . . . . .
H59 H 0.8488 0.8465 0.1867 0.045 Uiso 1 1 calc R U . . .
C61 C 0.8701(6) 0.7959(4) 0.2666(3) 0.0372(19) Uani 1 1 d . . . . .
H61 H 0.9014 0.8257 0.2794 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7971(6) 0.4941(3) 0.2295(3) 0.0328(17) Uani 1 1 d . . . . .
C63 C 1.5817(6) 0.7947(4) 0.3777(3) 0.0356(18) Uani 1 1 d . . . . .
C64 C -0.0296(6) 0.3069(4) 0.3951(3) 0.041(2) Uani 1 1 d . . . . .
C65 C 0.1707(7) 0.3845(4) 0.0995(4) 0.042(2) Uani 1 1 d . . . . .
H65 H 0.2097 0.4030 0.0646 0.051 Uiso 1 1 calc R U . . .
C70 C 0.4865(7) 0.5096(4) 0.2772(4) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.4606 0.4996 0.3144 0.057 Uiso 1 1 calc R U . . .
C71 C 1.5599(6) 0.9977(5) 0.1032(3) 0.043(2) Uani 1 1 d . . . . .
H71 H 1.5859 1.0387 0.0817 0.052 Uiso 1 1 calc R U . . .
C72 C 0.9247(8) 0.4698(4) 0.0595(3) 0.050(2) Uani 1 1 d . . . . .
H72 H 0.9784 0.4479 0.0481 0.059 Uiso 1 1 calc R U . . .
C73 C 0.1044(6) 0.3324(4) 0.1153(3) 0.0362(18) Uani 1 1 d . . . . .
H73 H 0.0884 0.3086 0.0933 0.043 Uiso 1 1 calc R U . . .
C75 C 1.3445(7) 1.0513(4) 0.1586(4) 0.048(2) Uani 1 1 d . . . . .
H75 H 1.3798 1.0901 0.1539 0.058 Uiso 1 1 calc R U . . .
C76 C 0.7544(6) 0.4353(4) 0.2336(3) 0.0393(19) Uani 1 1 d . . . . .
H76 H 0.7596 0.4174 0.2057 0.047 Uiso 1 1 calc R U . . .
C77 C 0.3550(5) 0.3327(4) 0.2470(3) 0.0363(19) Uani 1 1 d . . . . .
C78 C -0.1740(7) 0.3303(4) 0.1498(4) 0.047(2) Uani 1 1 d . . . . .
H78 H -0.1173 0.3447 0.1237 0.057 Uiso 1 1 calc R U . . .
C79 C 1.4990(7) 0.9587(5) 0.0867(4) 0.049(2) Uani 1 1 d . . . . .
H79 H 1.4747 0.9681 0.0517 0.059 Uiso 1 1 calc R U . . .
C80 C 0.7708(6) 0.5010(4) 0.2788(4) 0.041(2) Uani 1 1 d . . . . .
H80 H 0.7891 0.5366 0.2878 0.049 Uiso 1 1 calc R U . . .
C81 C 1.6367(6) 1.0740(4) 0.1773(3) 0.0347(18) Uani 1 1 d . . . . .
C82 C 1.0886(6) 0.7670(4) 0.1804(3) 0.0374(19) Uani 1 1 d . . . . .
H82 H 1.0977 0.8051 0.1506 0.045 Uiso 1 1 calc R U . . .
C83 C 1.8464(7) 0.9075(5) 0.3597(4) 0.048(2) Uani 1 1 d . . . . .
H83 H 1.8164 0.9459 0.3487 0.058 Uiso 1 1 calc R U . . .
C84 C 1.5244(8) 0.6939(4) 0.4137(4) 0.051(2) Uani 1 1 d . . . . .
H84 H 1.5057 0.6534 0.4391 0.061 Uiso 1 1 calc R U . . .
C85 C 0.5523(6) 0.7395(4) 0.2139(3) 0.0377(19) Uani 1 1 d . . . . .
H85 H 0.5903 0.7451 0.2396 0.045 Uiso 1 1 calc R U . . .
C86 C 0.0035(6) 0.1963(4) 0.1861(3) 0.0384(19) Uani 1 1 d . . . . .
C87 C 0.1089(6) 0.3655(4) 0.1853(3) 0.0359(18) Uani 1 1 d . . . . .
H87 H 0.0965 0.3683 0.2205 0.043 Uiso 1 1 calc R U . . .
C88 C 0.7034(7) 0.4083(4) 0.2853(4) 0.045(2) Uani 1 1 d . . . . .
H88 H 0.6660 0.3687 0.2991 0.054 Uiso 1 1 calc R U . . .
C89 C 1.5457(6) 0.7749(4) 0.3373(3) 0.0357(18) Uani 1 1 d . . . . .
H89 H 1.5448 0.8001 0.3004 0.043 Uiso 1 1 calc R U . . .
C90 C 1.6993(7) 1.1123(4) 0.1346(4) 0.047(2) Uani 1 1 d . . . . .
H90 H 1.7531 1.0968 0.1168 0.057 Uiso 1 1 calc R U . . .
C91 C 1.2990(7) 1.0345(4) 0.1193(4) 0.047(2) Uani 1 1 d . . . . .
H91 H 1.2982 1.0605 0.0826 0.057 Uiso 1 1 calc R U . . .
C93 C 1.9956(6) 0.9428(4) 0.1547(5) 0.057(3) Uani 1 1 d . . . . .
H93 H 2.0637 0.9290 0.1474 0.069 Uiso 1 1 calc R U . . .
C94 C 0.7254(7) 0.8519(4) 0.0855(4) 0.043(2) Uani 1 1 d . . . . .
H94 H 0.6611 0.8519 0.1059 0.051 Uiso 1 1 calc R U . . .
C95 C 1.1493(7) 0.4928(5) 0.2440(4) 0.056(3) Uani 1 1 d . . . . .
H95 H 1.1701 0.4640 0.2744 0.067 Uiso 1 1 calc R U . . .
C96 C 1.9241(7) 0.9568(4) 0.1173(4) 0.052(2) Uani 1 1 d . . . . .
H96 H 1.9445 0.9548 0.0841 0.063 Uiso 1 1 calc R U . . .
C99 C -0.2817(7) 0.2068(5) 0.3749(4) 0.048(2) Uani 1 1 d . . . . .
H99 H -0.2455 0.1773 0.3643 0.057 Uiso 1 1 calc R U . . .
C100 C 0.5245(6) 0.5035(4) 0.1938(4) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.5287 0.4891 0.1638 0.052 Uiso 1 1 calc R U . . .
C101 C 1.5587(6) 1.0967(4) 0.2041(4) 0.042(2) Uani 1 1 d . . . . .
H101 H 1.5160 1.0705 0.2326 0.050 Uiso 1 1 calc R U . . .
C103 C 1.2818(6) 0.8010(4) 0.3663(3) 0.040(2) Uani 1 1 d . . . . .
C104 C 1.6815(9) 1.1736(4) 0.1186(5) 0.058(3) Uani 1 1 d . . . . .
H104 H 1.7213 1.1995 0.0889 0.070 Uiso 1 1 calc R U . . .
C105 C -0.0360(7) 0.3173(5) 0.4441(4) 0.054(2) Uani 1 1 d . . . . .
H105 H -0.0654 0.2883 0.4780 0.064 Uiso 1 1 calc R U . . .
C107 C 1.6302(8) 0.8616(4) 0.4713(4) 0.048(2) Uani 1 1 d . . . . .
H107 H 1.6866 0.8347 0.4738 0.058 Uiso 1 1 calc R U . . .
C108 C 1.0886(6) 0.6961(4) 0.2635(4) 0.0390(19) Uani 1 1 d . . . . .
H108 H 1.0980 0.6760 0.3008 0.047 Uiso 1 1 calc R U . . .
C109 C 1.1944(7) 0.5738(5) 0.1640(5) 0.058(3) Uani 1 1 d . . . . .
H109 H 1.2457 0.6001 0.1404 0.069 Uiso 1 1 calc R U . . .
C110 C 0.3199(5) 0.3397(4) 0.3272(3) 0.0353(18) Uani 1 1 d . . . . .
C112 C 1.3357(7) 0.8045(5) 0.4435(4) 0.051(2) Uani 1 1 d . . . . .
H112 H 1.3641 0.8182 0.4700 0.061 Uiso 1 1 calc R U . . .
C113 C 0.3468(6) 0.3017(4) 0.2095(3) 0.041(2) Uani 1 1 d . . . . .
C114 C 0.1746(7) 0.4054(4) 0.1431(4) 0.041(2) Uani 1 1 d . . . . .
H114 H 0.2152 0.4408 0.1433 0.049 Uiso 1 1 calc R U . . .
C115 C 1.2635(7) 0.7424(5) 0.4047(4) 0.050(2) Uani 1 1 d . . . . .
H115 H 1.2339 0.7067 0.3993 0.060 Uiso 1 1 calc R U . . .
C117 C 1.3270(6) 0.8410(5) 0.3903(4) 0.042(2) Uani 1 1 d . . . . .
H117 H 1.3472 0.8840 0.3734 0.050 Uiso 1 1 calc R U . . .
C118 C 1.2562(6) 0.9765(4) 0.1408(4) 0.046(2) Uani 1 1 d . . . . .
H118 H 1.2195 0.9546 0.1222 0.055 Uiso 1 1 calc R U . . .
C119 C 0.9152(8) 0.8526(5) 0.0258(4) 0.054(2) Uani 1 1 d . . . . .
H119 H 0.9804 0.8530 0.0059 0.065 Uiso 1 1 calc R U . . .
C120 C 1.4777(7) 0.9035(4) 0.1294(4) 0.046(2) Uani 1 1 d . . . . .
H120 H 1.4362 0.8684 0.1290 0.055 Uiso 1 1 calc R U . . .
C121 C 0.1912(7) 0.2471(5) 0.4594(4) 0.047(2) Uani 1 1 d . . . . .
H121 H 0.1539 0.2113 0.4852 0.057 Uiso 1 1 calc R U . . .
C124 C 0.2252(8) 0.3001(5) 0.4695(4) 0.054(2) Uani 1 1 d . . . . .
H124 H 0.2144 0.3069 0.5032 0.064 Uiso 1 1 calc R U . . .
C125 C 0.2725(6) 0.3127(4) 0.3823(3) 0.0381(19) Uani 1 1 d . . . . .
C126 C 0.0193(7) 0.3611(4) 0.3570(4) 0.050(2) Uani 1 1 d . . . . .
H126 H 0.0354 0.3680 0.3194 0.060 Uiso 1 1 calc R U . . .
C130 C 0.4394(7) 0.7342(4) 0.2214(4) 0.046(2) Uani 1 1 d . . . . .
H130 H 0.4019 0.7371 0.2517 0.056 Uiso 1 1 calc R U . . .
C131 C 0.8482(7) 0.7335(4) 0.2965(4) 0.044(2) Uani 1 1 d . . . . .
H131 H 0.8611 0.7133 0.3332 0.052 Uiso 1 1 calc R U . . .
C132 C 0.7538(8) 0.9020(4) 0.0408(4) 0.049(2) Uani 1 1 d . . . . .
H132 H 0.7086 0.9351 0.0310 0.059 Uiso 1 1 calc R U . . .
C133 C 1.5873(6) 0.8881(4) 0.4244(3) 0.0364(18) Uani 1 1 d . . . . .
C135 C 0.3587(7) 0.2823(5) 0.1319(4) 0.058(3) Uani 1 1 d . . . . .
H135 H 0.3769 0.2860 0.0951 0.070 Uiso 1 1 calc R U . . .
C136 C 0.7760(8) 0.0469(5) 0.3951(4) 0.052(2) Uani 1 1 d . . . . .
C137 C -0.0860(9) 0.1104(5) 0.5231(4) 0.062(3) Uani 1 1 d . . . . .
H137 H -0.1275 0.0991 0.5554 0.074 Uiso 1 1 calc R U . . .
C140 C 1.5661(7) 0.7427(4) 0.4254(4) 0.045(2) Uani 1 1 d . . . . .
H140 H 1.5829 0.7414 0.4601 0.054 Uiso 1 1 calc R U . . .
C141 C 0.7674(7) 0.5354(4) 0.0938(4) 0.043(2) Uani 1 1 d . . . . .
H141 H 0.7141 0.5578 0.1049 0.052 Uiso 1 1 calc R U . . .
C143 C 0.5498(6) 0.7276(4) 0.1302(4) 0.042(2) Uani 1 1 d . . . . .
H143 H 0.5861 0.7252 0.0995 0.051 Uiso 1 1 calc R U . . .
C145 C 0.2881(6) 0.2466(4) 0.2185(4) 0.043(2) Uani 1 1 d . . . . .
H145 H 0.2485 0.2219 0.2517 0.052 Uiso 1 1 calc R U . . .
C146 C 1.2245(7) 0.5322(5) 0.2099(5) 0.058(3) Uani 1 1 d . . . . .
H146 H 1.2957 0.5309 0.2175 0.070 Uiso 1 1 calc R U . . .
C147 C 1.5043(9) 0.9163(5) 0.5100(4) 0.059(3) Uani 1 1 d . . . . .
H147 H 1.4752 0.9252 0.5392 0.071 Uiso 1 1 calc R U . . .
C150 C -0.0506(7) 0.1766(4) 0.4357(3) 0.041(2) Uani 1 1 d . . . . .
C151 C 0.7135(7) 0.4484(4) 0.3133(4) 0.044(2) Uani 1 1 d . . . . .
H151 H 0.6854 0.4415 0.3498 0.053 Uiso 1 1 calc R U . . .
C152 C -0.3902(8) 0.2946(5) 0.4048(4) 0.058(3) Uani 1 1 d . . . . .
H152 H -0.4267 0.3242 0.4153 0.069 Uiso 1 1 calc R U . . .
C154 C 1.2969(7) 0.7448(5) 0.4519(4) 0.054(3) Uani 1 1 d . . . . .
H154 H 1.2945 0.7107 0.4850 0.065 Uiso 1 1 calc R U . . .
C157 C 0.2956(7) 0.2346(5) 0.1707(4) 0.051(2) Uani 1 1 d . . . . .
H157 H 0.2615 0.2003 0.1650 0.061 Uiso 1 1 calc R U . . .
C158 C 0.8861(7) 0.8031(4) 0.0690(3) 0.044(2) Uani 1 1 d . . . . .
H158 H 0.9305 0.7696 0.0777 0.053 Uiso 1 1 calc R U . . .
C162 C 1.9369(7) 0.7944(6) 0.3932(4) 0.055(3) Uani 1 1 d . . . . .
H162 H 1.9671 0.7562 0.4050 0.066 Uiso 1 1 calc R U . . .
C165 C 1.0433(7) 0.4951(4) 0.2340(4) 0.044(2) Uani 1 1 d . . . . .
H165 H 0.9926 0.4689 0.2581 0.053 Uiso 1 1 calc R U . . .
C166 C 0.3845(7) 0.7245(4) 0.1828(4) 0.050(2) Uani 1 1 d . . . . .
H166 H 0.3100 0.7194 0.1879 0.060 Uiso 1 1 calc R U . . .
C167 C 1.3309(6) 1.0011(4) 0.2048(4) 0.0392(19) Uani 1 1 d . . . . .
H167 H 1.3561 0.9988 0.2383 0.047 Uiso 1 1 calc R U . . .
C169 C 0.0070(8) 0.3752(5) 0.4364(4) 0.057(3) Uani 1 1 d . . . . .
H169 H 0.0131 0.3934 0.4635 0.068 Uiso 1 1 calc R U . . .
C170 C 1.9579(7) 0.9019(6) 0.3618(5) 0.067(3) Uani 1 1 d . . . . .
H170 H 2.0023 0.9363 0.3517 0.080 Uiso 1 1 calc R U . . .
C173 C 0.9377(7) 0.4868(4) 0.1021(4) 0.043(2) Uani 1 1 d . . . . .
H173 H 0.9993 0.4758 0.1195 0.051 Uiso 1 1 calc R U . . .
C174 C 1.9675(6) 0.9488(4) 0.2028(5) 0.051(3) Uani 1 1 d . . . . .
H174 H 2.0178 0.9408 0.2272 0.062 Uiso 1 1 calc R U . . .
C175 C -0.0403(8) 0.1947(4) 0.1418(4) 0.048(2) Uani 1 1 d . . . . .
H175 H -0.0866 0.2251 0.1252 0.057 Uiso 1 1 calc R U . . .
C176 C 0.0693(8) 0.1512(4) 0.2106(5) 0.060(3) Uani 1 1 d . . . . .
H176 H 0.0995 0.1520 0.2403 0.073 Uiso 1 1 calc R U . . .
C177 C -0.2763(7) 0.3547(5) 0.1423(5) 0.057(3) Uani 1 1 d . . . . .
H177 H -0.2880 0.3850 0.1109 0.068 Uiso 1 1 calc R U . . .
C178 C 1.8210(7) 0.9742(4) 0.1297(4) 0.045(2) Uani 1 1 d . . . . .
H178 H 1.7715 0.9828 0.1049 0.055 Uiso 1 1 calc R U . . .
C179 C -0.2438(7) 0.2631(5) 0.2336(4) 0.049(2) Uani 1 1 d . . . . .
H179 H -0.2342 0.2312 0.2643 0.058 Uiso 1 1 calc R U . . .
C183 C 0.0355(7) 0.1417(4) 0.4275(4) 0.048(2) Uani 1 1 d . . . . .
H183 H 0.0756 0.1520 0.3950 0.057 Uiso 1 1 calc R U . . .
C184 C 1.5433(8) 1.1593(5) 0.1888(4) 0.053(3) Uani 1 1 d . . . . .
H184 H 1.4916 1.1752 0.2073 0.063 Uiso 1 1 calc R U . . .
C185 C -0.3582(7) 0.3344(5) 0.1807(5) 0.060(3) Uani 1 1 d . . . . .
H185 H -0.4255 0.3521 0.1762 0.072 Uiso 1 1 calc R U . . .
C187 C 0.6865(9) 0.0548(5) 0.3671(5) 0.058(3) Uani 1 1 d . . . . .
H187 H 0.6178 0.0459 0.3847 0.069 Uiso 1 1 calc R U . . .
C188 C 0.0500(10) 0.1035(5) 0.1461(5) 0.073(4) Uani 1 1 d . . . . .
H188 H 0.0668 0.0728 0.1323 0.088 Uiso 1 1 calc R U . . .
C189 C 1.6059(9) 1.1970(5) 0.1459(5) 0.063(3) Uani 1 1 d . . . . .
H189 H 1.5965 1.2388 0.1354 0.075 Uiso 1 1 calc R U . . .
C190 C 0.0921(10) 0.1035(5) 0.1914(6) 0.078(4) Uani 1 1 d . . . . .
H190 H 0.1353 0.0719 0.2089 0.093 Uiso 1 1 calc R U . . .
C193 C 0.8347(9) 0.4844(4) 0.0337(4) 0.055(3) Uani 1 1 d . . . . .
H193 H 0.8273 0.4726 0.0048 0.065 Uiso 1 1 calc R U . . .
C194 C 1.5060(7) 0.9295(4) 0.4191(4) 0.043(2) Uani 1 1 d . . . . .
H194 H 1.4799 0.9479 0.3867 0.051 Uiso 1 1 calc R U . . .
C195 C 1.5876(9) 0.8759(5) 0.5150(4) 0.059(3) Uani 1 1 d . . . . .
H195 H 1.6150 0.8583 0.5472 0.071 Uiso 1 1 calc R U . . .
C196 C 0.8494(8) 0.9015(4) 0.0116(4) 0.051(2) Uani 1 1 d . . . . .
H196 H 0.8698 0.9348 -0.0182 0.062 Uiso 1 1 calc R U . . .
C197 C 0.4392(7) 0.7223(4) 0.1377(4) 0.046(2) Uani 1 1 d . . . . .
H197 H 0.4015 0.7173 0.1116 0.055 Uiso 1 1 calc R U . . .
C199 C 0.2752(7) 0.3417(5) 0.4215(4) 0.049(2) Uani 1 1 d . . . . .
H199 H 0.3055 0.3820 0.4161 0.059 Uiso 1 1 calc R U . . .
C204 C 1.0890(7) 0.5766(4) 0.1532(4) 0.050(2) Uani 1 1 d . . . . .
H204 H 1.0687 0.6052 0.1226 0.059 Uiso 1 1 calc R U . . .
C207 C 1.5106(8) 0.7135(4) 0.3598(4) 0.049(2) Uani 1 1 d . . . . .
H207 H 1.4810 0.6891 0.3412 0.059 Uiso 1 1 calc R U . . .
C209 C -0.2781(7) 0.2940(5) 0.4017(4) 0.049(2) Uani 1 1 d . . . . .
H209 H -0.2399 0.3234 0.4090 0.059 Uiso 1 1 calc R U . . .
C211 C 0.5418(7) 0.5639(5) 0.2446(5) 0.058(3) Uani 1 1 d . . . . .
H211 H 0.5610 0.5981 0.2552 0.070 Uiso 1 1 calc R U . . .
C213 C 0.4860(11) 0.5609(6) -0.0255(5) 0.080(4) Uani 1 1 d . . . . .
H213 H 0.4772 0.6021 -0.0432 0.096 Uiso 1 1 calc R U . . .
C214 C 0.5620(7) 0.5603(4) 0.1944(4) 0.050(2) Uani 1 1 d . . . . .
H214 H 0.6005 0.5915 0.1643 0.060 Uiso 1 1 calc R U . . .
C215 C 0.8767(8) 0.0601(5) 0.3671(4) 0.056(3) Uani 1 1 d . . . . .
H215 H 0.9376 0.0563 0.3850 0.067 Uiso 1 1 calc R U . . .
C219 C 2.0008(7) 0.8453(6) 0.3788(4) 0.062(3) Uani 1 1 d . . . . .
H219 H 2.0748 0.8414 0.3806 0.075 Uiso 1 1 calc R U . . .
C222 C -0.4473(7) 0.2531(5) 0.3930(4) 0.061(3) Uani 1 1 d . . . . .
H222 H -0.5221 0.2547 0.3949 0.073 Uiso 1 1 calc R U . . .
C223 C 0.8874(12) 0.0785(5) 0.3141(5) 0.079(4) Uani 1 1 d . . . . .
H223 H 0.9557 0.0855 0.2959 0.095 Uiso 1 1 calc R U . . .
C225 C 0.4571(11) 0.4749(7) 0.0495(5) 0.078(4) Uani 1 1 d . . . . .
H225 H 0.4287 0.4554 0.0840 0.094 Uiso 1 1 calc R U . . .
C236 C 0.0606(8) 0.0909(5) 0.4692(5) 0.060(3) Uani 1 1 d . . . . .
H236 H 0.1186 0.0670 0.4648 0.072 Uiso 1 1 calc R U . . .
C237 C 1.0484(7) 0.6691(5) 0.2289(4) 0.049(2) Uani 1 1 d . . . . .
H237 H 1.0224 0.6270 0.2393 0.059 Uiso 1 1 calc R U . . .
C238 C -0.3430(7) 0.2884(6) 0.2256(5) 0.063(3) Uani 1 1 d . . . . .
H238 H -0.4005 0.2739 0.2512 0.076 Uiso 1 1 calc R U . . .
C241 C 0.0404(8) 0.4024(5) 0.3820(4) 0.056(3) Uani 1 1 d . . . . .
H241 H 0.0748 0.4426 0.3650 0.067 Uiso 1 1 calc R U . . .
C243 C 0.7549(9) 0.5166(5) 0.0503(4) 0.058(3) Uani 1 1 d . . . . .
H243 H 0.6927 0.5260 0.0332 0.070 Uiso 1 1 calc R U . . .
C245 C 0.7639(11) 0.0268(8) 0.4524(5) 0.112(6) Uani 1 1 d . . . . .
H24A H 0.8326 0.0148 0.4652 0.167 Uiso 1 1 calc R U . . .
H24B H 0.7143 -0.0072 0.4659 0.167 Uiso 1 1 calc R U . . .
H24C H 0.7369 0.0594 0.4636 0.167 Uiso 1 1 calc R U . . .
C248 C 0.0005(10) 0.0766(5) 0.5155(5) 0.069(3) Uani 1 1 d . . . . .
H248 H 0.0180 0.0428 0.5433 0.083 Uiso 1 1 calc R U . . .
C258 C 0.6004(11) 0.7797(6) -0.0258(6) 0.1126(7) Uani 1 1 d D U . . .
C710 C 0.7477(11) 0.6877(6) 0.0085(5) 0.092(5) Uani 1 1 d D . . . .
H710 H 0.7952 0.6567 0.0220 0.110 Uiso 1 1 calc R U . . .
C777 C 0.5615(14) 0.7208(5) -0.0002(6) 0.1126(7) Uani 1 1 d D U . . .
H777 H 0.4881 0.7116 0.0054 0.135 Uiso 1 1 calc R U . . .
C779 C 0.7105(11) 0.7912(7) -0.0349(6) 0.1126(7) Uani 1 1 d D U . . .
H779 H 0.7350 0.8310 -0.0518 0.135 Uiso 1 1 calc R U . . .
C939 C 0.392(2) 0.5652(14) 0.0554(12) 0.106(11) Uani 0.5 1 d . . P . .
H93A H 0.4367 0.5677 0.0815 0.159 Uiso 0.5 1 calc R U P . .
H93B H 0.3233 0.5477 0.0721 0.159 Uiso 0.5 1 calc R U P . .
H93C H 0.3826 0.6053 0.0311 0.159 Uiso 0.5 1 calc R U P . .
C998 C -0.0164(9) 0.1490(5) 0.1222(5) 0.063(3) Uani 1 1 d . . . . .
H998 H -0.0457 0.1490 0.0921 0.075 Uiso 1 1 calc R U . . .
N22 N 1.1995(5) 0.7797(3) 0.2989(3) 0.0363(15) Uani 1 1 d . . . . .
N25 N 0.3731(5) 0.3930(3) 0.3145(3) 0.0387(16) Uani 1 1 d . . . . .
N28 N 0.3070(5) 0.3090(3) 0.2953(3) 0.0375(16) Uani 1 1 d . . . . .
N30 N 0.4124(5) 0.3858(3) 0.2288(3) 0.0388(16) Uani 1 1 d . . . . .
N33 N 1.2822(5) 0.8768(3) 0.2799(3) 0.0333(15) Uani 1 1 d . . . . .
N40 N 1.1939(5) 0.8561(3) 0.2148(3) 0.0350(15) Uani 1 1 d . . . . .
P1 P -0.07795(16) 0.24378(11) 0.38183(9) 0.0397(5) Uani 1 1 d . . . . .
P10 P 0.75382(15) 0.73747(9) 0.15788(8) 0.0297(4) Uani 1 1 d . . . . .
P11 P -0.02247(15) 0.25901(10) 0.20990(9) 0.0335(4) Uani 1 1 d . . . . .
P12 P 1.63754(15) 0.86722(10) 0.36830(8) 0.0339(5) Uani 1 1 d . . . . .
P13 P 1.65178(15) 0.99273(9) 0.19777(8) 0.0312(4) Uani 1 1 d . . . . .
P14 P 0.87261(15) 0.54596(9) 0.17382(8) 0.0299(4) Uani 1 1 d . . . . .
Fe4 Fe 0.95539(8) 0.74085(5) 0.23263(4) 0.0318(2) Uani 1 1 d . . . . .
Fe5 Fe 1.41691(8) 0.97563(5) 0.14831(5) 0.0343(3) Uani 1 1 d . . . . .
Fe6 Fe 0.22804(8) 0.31842(6) 0.16118(5) 0.0349(3) Uani 1 1 d . . . . .
Fe7 Fe 0.63407(9) 0.49015(5) 0.24791(5) 0.0365(3) Uani 1 1 d . . . . .
Fe8 Fe 1.42342(9) 0.76732(6) 0.39530(5) 0.0376(3) Uani 1 1 d . . . . .
Fe9 Fe 0.11932(9) 0.32168(6) 0.41316(5) 0.0405(3) Uani 1 1 d . . . . .
Au1 Au 0.81621(2) 0.64385(2) 0.15957(2) 0.03180(8) Uani 1 1 d . . . . .
Au2 Au 1.62163(3) 0.93517(2) 0.28542(2) 0.04082(9) Uani 1 1 d . . . . .
Au3 Au -0.02526(3) 0.24528(2) 0.29784(2) 0.04766(10) Uani 1 1 d . . . . .
S21 S 0.0796(7) 0.6983(4) 0.0069(3) 0.0991(11) Uani 0.449(6) 1 d D U P A 2
C31 C 0.214(3) 0.6849(18) 0.0111(13) 0.0991(11) Uani 0.449(6) 1 d . U P A 2
O161 O 0.0513(18) 0.7053(11) 0.0610(6) 0.0991(11) Uani 0.449(6) 1 d D U P A 2
F16 F 0.2141(16) 0.6128(10) 0.0358(7) 0.0991(11) Uani 0.449(6) 1 d . U P A 2
F34 F 0.2439(16) 0.6747(10) -0.0402(8) 0.0991(11) Uani 0.449(6) 1 d . U P A 2
O49 O 0.0993(18) 0.7664(7) -0.0243(8) 0.0992(11) Uani 0.449(6) 1 d D U P A 2
O48 O 0.0372(17) 0.6559(9) -0.0196(7) 0.0991(11) Uani 0.449(6) 1 d D U P A 2
F24 F 0.2220(15) 0.7117(10) 0.0626(7) 0.0991(11) Uani 0.449(6) 1 d . U P A 2
S10 S 0.1473(6) 0.7207(3) 0.0271(2) 0.0764(10) Uani 0.551(6) 1 d . U P A 3
O6C O 0.1471(15) 0.6099(7) 0.0291(6) 0.0764(10) Uani 0.551(6) 1 d . U P A 3
O210 O 0.2733(15) 0.6850(7) -0.0280(6) 0.0765(10) Uani 0.551(6) 1 d . U P A 3
F921 F 0.1457(12) 0.7761(5) -0.0114(5) 0.0765(10) Uani 0.551(6) 1 d . U P A 3
F333 F 0.2614(12) 0.6985(6) 0.0465(5) 0.0765(10) Uani 0.551(6) 1 d . U P A 3
O171 O 0.0749(15) 0.6717(7) -0.0359(6) 0.0764(10) Uani 0.551(6) 1 d . U P A 3
C13 C 0.155(2) 0.6645(10) -0.0060(9) 0.0765(10) Uani 0.551(6) 1 d . U P A 3
F26 F 0.0157(12) 0.6830(6) 0.0561(5) 0.0765(10) Uani 0.551(6) 1 d . U P A 3


_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
C3 C225 1.271(17) . ?
C3 C939 1.31(3) . ?
C3 C213 1.500(18) . ?
C7 C222 1.384(15) . ?
C7 C99 1.398(12) . ?
C11 C223 1.335(18) . ?
C11 C18 1.357(19) . ?
C14 C147 1.380(15) . ?
C14 C194 1.387(13) . ?
C15 C87 1.424(11) . ?
C15 C73 1.433(11) . ?
C15 P11 1.783(8) . ?
C15 Fe6 2.033(7) . ?
C18 C187 1.361(16) . ?
C19 C36 1.419(11) . ?
C19 C71 1.433(12) . ?
C19 P13 1.784(8) . ?
C19 Fe5 2.009(7) . ?
C20 N33 1.326(10) . ?
C20 N40 1.345(10) . ?
C20 C49 1.449(12) . ?
C25 C710 1.386(6) . ?
C25 C779 1.386(6) . ?
C26 C143 1.377(11) . ?
C26 C85 1.394(11) . ?
C26 P10 1.819(7) . ?
C27 C174 1.384(11) . ?
C27 C54 1.398(11) . ?
C30 C258 1.487(9) . ?
C331 C131 1.439(11) . ?
C331 C41 1.442(12) . ?
C331 Fe4 2.045(8) . ?
C32 C82 1.424(11) . ?
C32 C108 1.437(12) . ?
C32 C52 1.473(11) . ?
C32 Fe4 2.055(8) . ?
C36 C120 1.422(12) . ?
C36 Fe5 2.040(8) . ?
C37 C141 1.378(11) . ?
C37 C173 1.392(11) . ?
C37 P14 1.800(8) . ?
C38 C83 1.369(13) . ?
C38 C53 1.391(12) . ?
C38 P12 1.817(8) . ?
C39 N30 1.328(11) . ?
C39 N25 1.369(11) . ?
C39 C55 1.470(12) . ?
C41 C59 1.443(11) . ?
C41 P10 1.785(8) . ?
C41 Fe4 2.055(7) . ?
C42 C135 1.377(14) . ?
C42 C113 1.430(12) . ?
C42 Fe6 2.006(8) . ?
C43 C78 1.359(13) . ?
C43 C179 1.392(12) . ?
C43 P11 1.819(8) . ?
C44 C710 1.386(6) . ?
C44 C777 1.386(6) . ?
C45 C165 1.373(12) . ?
C45 C204 1.405(12) . ?
C45 P14 1.815(7) . ?
C46 C237 1.380(13) . ?
C46 C82 1.414(12) . ?
C46 Fe4 2.066(9) . ?
C48 C99 1.376(13) . ?
C48 C209 1.388(13) . ?
C48 P1 1.824(8) . ?
C49 C167 1.429(11) . ?
C49 C118 1.448(13) . ?
C49 Fe5 2.044(8) . ?
C51 C121 1.413(12) . ?
C51 C125 1.415(12) . ?
C51 Fe9 2.047(9) . ?
C52 N40 1.323(11) . ?
C52 N22 1.341(10) . ?
C53 C162 1.387(11) . ?
C54 C178 1.366(12) . ?
C54 P13 1.828(8) . ?
C55 C70 1.417(13) . ?
C55 C100 1.438(13) . ?
C55 Fe7 2.031(8) . ?
C56 C94 1.375(11) . ?
C56 C158 1.380(11) . ?
C56 P10 1.808(8) . ?
C57 N33 1.310(11) . ?
C57 N22 1.368(10) . ?
C57 C103 1.475(12) . ?
C58 C150 1.359(12) . ?
C58 C137 1.369(14) . ?
C59 C61 1.408(11) . ?
C59 Fe4 2.060(8) . ?
C61 C131 1.425(12) . ?
C61 Fe4 2.055(8) . ?
C62 C80 1.412(12) . ?
C62 C76 1.449(11) . ?
C62 P14 1.778(8) . ?
C62 Fe7 2.042(7) . ?
C63 C89 1.442(11) . ?
C63 C140 1.445(12) . ?
C63 P12 1.772(9) . ?
C63 Fe8 2.045(8) . ?
C64 C105 1.430(13) . ?
C64 C126 1.437(13) . ?
C64 P1 1.765(10) . ?
C64 Fe9 2.033(8) . ?
C65 C73 1.400(11) . ?
C65 C114 1.434(13) . ?
C65 Fe6 2.041(9) . ?
C70 C211 1.421(13) . ?
C70 Fe7 2.040(8) . ?
C71 C79 1.408(12) . ?
C71 Fe5 2.030(8) . ?
C72 C193 1.363(13) . ?
C72 C173 1.372(12) . ?
C73 Fe6 2.035(8) . ?
C75 C167 1.396(13) . ?
C75 C91 1.426(13) . ?
C75 Fe5 2.066(9) . ?
C76 C88 1.421(12) . ?
C76 Fe7 2.054(9) . ?
C77 N28 1.324(10) . ?
C77 N30 1.357(10) . ?
C77 C113 1.453(12) . ?
C78 C177 1.395(11) . ?
C79 C120 1.422(14) . ?
C79 Fe5 2.030(9) . ?
C80 C151 1.421(12) . ?
C80 Fe7 2.032(8) . ?
C81 C101 1.366(11) . ?
C81 C90 1.379(13) . ?
C81 P13 1.804(8) . ?
C82 Fe4 2.031(8) . ?
C83 C170 1.401(12) . ?
C84 C140 1.405(13) . ?
C84 C207 1.410(13) . ?
C84 Fe8 2.065(9) . ?
C85 C130 1.404(11) . ?
C86 C176 1.356(12) . ?
C86 C175 1.386(13) . ?
C86 P11 1.808(9) . ?
C87 C114 1.405(11) . ?
C87 Fe6 2.025(8) . ?
C88 C151 1.410(13) . ?
C88 Fe7 2.062(9) . ?
C89 C207 1.415(12) . ?
C89 Fe8 2.046(8) . ?
C90 C104 1.372(13) . ?
C91 C118 1.375(13) . ?
C91 Fe5 2.029(8) . ?
C93 C96 1.373(14) . ?
C93 C174 1.376(15) . ?
C94 C132 1.392(13) . ?
C95 C146 1.367(15) . ?
C95 C165 1.373(11) . ?
C96 C178 1.387(12) . ?
C100 C214 1.424(13) . ?
C100 Fe7 2.053(9) . ?
C101 C184 1.397(13) . ?
C103 C115 1.420(13) . ?
C103 C117 1.458(11) . ?
C103 Fe8 2.044(8) . ?
C104 C189 1.365(15) . ?
C105 C169 1.408(14) . ?
C105 Fe9 2.025(9) . ?
C107 C133 1.373(12) . ?
C107 C195 1.397(12) . ?
C108 C237 1.431(11) . ?
C108 Fe4 2.048(8) . ?
C109 C204 1.371(12) . ?
C109 C146 1.380(15) . ?
C110 N28 1.326(11) . ?
C110 N25 1.343(10) . ?
C110 C125 1.480(11) . ?
C112 C117 1.423(13) . ?
C112 C154 1.423(14) . ?
C112 Fe8 2.035(9) . ?
C113 C145 1.429(13) . ?
C113 Fe6 2.025(8) . ?
C114 Fe6 2.044(8) . ?
C115 C154 1.408(13) . ?
C115 Fe8 2.054(9) . ?
C117 Fe8 2.061(9) . ?
C118 Fe5 2.035(8) . ?
C119 C158 1.363(13) . ?
C119 C196 1.367(13) . ?
C120 Fe5 2.042(9) . ?
C121 C124 1.440(14) . ?
C121 Fe9 2.029(9) . ?
C124 C199 1.426(13) . ?
C124 Fe9 2.051(9) . ?
C125 C199 1.449(13) . ?
C125 Fe9 2.046(8) . ?
C126 C241 1.399(14) . ?
C126 Fe9 2.033(9) . ?
C130 C166 1.393(13) . ?
C131 Fe4 2.044(9) . ?
C132 C196 1.369(13) . ?
C133 C194 1.376(11) . ?
C133 P12 1.809(8) . ?
C135 C157 1.429(15) . ?
C135 Fe6 2.041(9) . ?
C136 C215 1.384(14) . ?
C136 C187 1.390(14) . ?
C136 C245 1.461(16) . ?
C137 C248 1.368(15) . ?
C140 Fe8 2.027(8) . ?
C141 C243 1.419(13) . ?
C143 C197 1.376(11) . ?
C145 C157 1.414(13) . ?
C145 Fe6 2.058(9) . ?
C147 C195 1.379(14) . ?
C150 C183 1.386(12) . ?
C150 P1 1.804(9) . ?
C151 Fe7 2.061(8) . ?
C152 C222 1.355(15) . ?
C152 C209 1.393(12) . ?
C154 Fe8 2.032(9) . ?
C157 Fe6 2.067(10) . ?
C162 C219 1.364(16) . ?
C166 C197 1.360(13) . ?
C167 Fe5 2.036(9) . ?
C169 C241 1.421(15) . ?
C169 Fe9 2.059(10) . ?
C170 C219 1.367(16) . ?
C175 C998 1.365(13) . ?
C176 C190 1.401(16) . ?
C177 C185 1.351(15) . ?
C179 C238 1.368(13) . ?
C183 C236 1.394(14) . ?
C184 C189 1.376(15) . ?
C185 C238 1.356(16) . ?
C188 C998 1.362(16) . ?
C188 C190 1.388(18) . ?
C193 C243 1.373(14) . ?
C199 Fe9 2.060(9) . ?
C207 Fe8 2.069(9) . ?
C211 C214 1.396(14) . ?
C211 Fe7 2.042(10) . ?
C213 C225 1.377(17) 2_665 ?
C214 Fe7 2.055(9) . ?
C215 C223 1.351(16) . ?
C225 C213 1.377(17) 2_665 ?
C236 C248 1.342(15) . ?
C237 Fe4 2.051(9) . ?
C241 Fe9 2.068(10) . ?
C258 C779 1.386(6) . ?
C258 C777 1.387(6) . ?
P1 Au3 2.304(2) . ?
P10 Au1 2.302(2) . ?
P11 Au3 2.302(2) . ?
P12 Au2 2.303(2) . ?
P13 Au2 2.303(2) . ?
P14 Au1 2.302(2) . ?
S21 O48 1.540(12) . ?
S21 O161 1.540(12) . ?
S21 O49 1.540(12) . ?
S21 C31 1.71(3) . ?
C31 F34 1.51(4) . ?
C31 F16 1.59(4) . ?
C31 F24 1.73(4) . ?
S10 F921 1.364(13) . ?
S10 F333 1.587(15) . ?
S10 C13 1.83(2) . ?
S10 F26 1.848(16) . ?
O6C C13 1.31(3) . ?
O210 C13 1.55(3) . ?
O171 C13 1.32(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C225 C3 C939 126.5(19) . . ?
C225 C3 C213 114.3(12) . . ?
C939 C3 C213 118.9(17) . . ?
C222 C7 C99 119.5(10) . . ?
C223 C11 C18 120.9(14) . . ?
C147 C14 C194 119.0(10) . . ?
C87 C15 C73 107.0(7) . . ?
C87 C15 P11 125.2(6) . . ?
C73 C15 P11 127.8(6) . . ?
C87 C15 Fe6 69.2(4) . . ?
C73 C15 Fe6 69.4(4) . . ?
P11 C15 Fe6 125.5(4) . . ?
C11 C18 C187 120.2(12) . . ?
C36 C19 C71 108.0(7) . . ?
C36 C19 P13 124.2(6) . . ?
C71 C19 P13 127.5(6) . . ?
C36 C19 Fe5 70.7(4) . . ?
C71 C19 Fe5 70.0(4) . . ?
P13 C19 Fe5 129.3(4) . . ?
N33 C20 N40 124.4(8) . . ?
N33 C20 C49 119.1(7) . . ?
N40 C20 C49 116.5(7) . . ?
C710 C25 C779 117.3(15) . . ?
C143 C26 C85 119.2(7) . . ?
C143 C26 P10 118.8(6) . . ?
C85 C26 P10 121.8(6) . . ?
C174 C27 C54 118.5(9) . . ?
C131 C331 C41 106.8(7) . . ?
C131 C331 Fe4 69.4(5) . . ?
C41 C331 Fe4 69.8(4) . . ?
C82 C32 C108 107.5(7) . . ?
C82 C32 C52 127.0(8) . . ?
C108 C32 C52 125.2(8) . . ?
C82 C32 Fe4 68.7(4) . . ?
C108 C32 Fe4 69.2(5) . . ?
C52 C32 Fe4 131.2(6) . . ?
C19 C36 C120 107.8(8) . . ?
C19 C36 Fe5 68.3(4) . . ?
C120 C36 Fe5 69.7(5) . . ?
C141 C37 C173 119.2(8) . . ?
C141 C37 P14 118.2(6) . . ?
C173 C37 P14 122.6(6) . . ?
C83 C38 C53 119.3(8) . . ?
C83 C38 P12 118.4(7) . . ?
C53 C38 P12 122.3(7) . . ?
N30 C39 N25 125.6(8) . . ?
N30 C39 C55 118.1(8) . . ?
N25 C39 C55 116.3(8) . . ?
C331 C41 C59 108.0(7) . . ?
C331 C41 P10 123.2(6) . . ?
C59 C41 P10 128.8(7) . . ?
C331 C41 Fe4 69.1(4) . . ?
C59 C41 Fe4 69.7(4) . . ?
P10 C41 Fe4 125.0(4) . . ?
C135 C42 C113 110.0(9) . . ?
C135 C42 Fe6 71.5(5) . . ?
C113 C42 Fe6 69.9(4) . . ?
C78 C43 C179 119.5(8) . . ?
C78 C43 P11 120.9(6) . . ?
C179 C43 P11 119.4(7) . . ?
C710 C44 C777 123.7(13) . . ?
C165 C45 C204 119.0(7) . . ?
C165 C45 P14 123.4(7) . . ?
C204 C45 P14 117.3(6) . . ?
C237 C46 C82 107.8(8) . . ?
C237 C46 Fe4 69.8(5) . . ?
C82 C46 Fe4 68.5(5) . . ?
C99 C48 C209 120.0(8) . . ?
C99 C48 P1 117.4(7) . . ?
C209 C48 P1 122.5(7) . . ?
C167 C49 C118 105.7(8) . . ?
C167 C49 C20 127.5(8) . . ?
C118 C49 C20 126.6(8) . . ?
C167 C49 Fe5 69.2(5) . . ?
C118 C49 Fe5 68.9(5) . . ?
C20 C49 Fe5 122.9(5) . . ?
C121 C51 C125 107.8(9) . . ?
C121 C51 Fe9 69.1(5) . . ?
C125 C51 Fe9 69.7(5) . . ?
N40 C52 N22 127.1(8) . . ?
N40 C52 C32 117.1(7) . . ?
N22 C52 C32 115.7(8) . . ?
C162 C53 C38 120.0(9) . . ?
C178 C54 C27 120.2(8) . . ?
C178 C54 P13 121.5(6) . . ?
C27 C54 P13 117.9(6) . . ?
C70 C55 C100 109.1(8) . . ?
C70 C55 C39 125.8(9) . . ?
C100 C55 C39 125.1(9) . . ?
C70 C55 Fe7 70.0(5) . . ?
C100 C55 Fe7 70.2(5) . . ?
C39 C55 Fe7 128.7(6) . . ?
C94 C56 C158 118.8(8) . . ?
C94 C56 P10 120.8(6) . . ?
C158 C56 P10 120.4(6) . . ?
N33 C57 N22 125.5(7) . . ?
N33 C57 C103 120.4(7) . . ?
N22 C57 C103 114.1(8) . . ?
C150 C58 C137 119.9(9) . . ?
C61 C59 C41 108.0(8) . . ?
C61 C59 Fe4 69.8(5) . . ?
C41 C59 Fe4 69.3(4) . . ?
C59 C61 C131 108.8(7) . . ?
C59 C61 Fe4 70.2(4) . . ?
C131 C61 Fe4 69.3(5) . . ?
C80 C62 C76 106.8(7) . . ?
C80 C62 P14 126.8(6) . . ?
C76 C62 P14 126.4(7) . . ?
C80 C62 Fe7 69.3(5) . . ?
C76 C62 Fe7 69.7(4) . . ?
P14 C62 Fe7 127.7(4) . . ?
C89 C63 C140 105.3(7) . . ?
C89 C63 P12 125.8(6) . . ?
C140 C63 P12 128.9(7) . . ?
C89 C63 Fe8 69.4(5) . . ?
C140 C63 Fe8 68.6(5) . . ?
P12 C63 Fe8 128.1(4) . . ?
C105 C64 C126 105.4(9) . . ?
C105 C64 P1 128.5(8) . . ?
C126 C64 P1 125.9(7) . . ?
C105 C64 Fe9 69.1(5) . . ?
C126 C64 Fe9 69.3(5) . . ?
P1 C64 Fe9 128.7(5) . . ?
C73 C65 C114 109.0(8) . . ?
C73 C65 Fe6 69.7(5) . . ?
C114 C65 Fe6 69.5(5) . . ?
C55 C70 C211 107.6(9) . . ?
C55 C70 Fe7 69.3(5) . . ?
C211 C70 Fe7 69.7(5) . . ?
C79 C71 C19 107.6(8) . . ?
C79 C71 Fe5 69.7(5) . . ?
C19 C71 Fe5 68.5(4) . . ?
C193 C72 C173 121.3(9) . . ?
C65 C73 C15 107.9(7) . . ?
C65 C73 Fe6 70.1(5) . . ?
C15 C73 Fe6 69.3(4) . . ?
C167 C75 C91 106.6(8) . . ?
C167 C75 Fe5 68.9(5) . . ?
C91 C75 Fe5 68.2(5) . . ?
C88 C76 C62 107.5(8) . . ?
C88 C76 Fe7 70.1(5) . . ?
C62 C76 Fe7 68.9(5) . . ?
N28 C77 N30 124.5(8) . . ?
N28 C77 C113 119.7(8) . . ?
N30 C77 C113 115.8(7) . . ?
C43 C78 C177 119.8(9) . . ?
C71 C79 C120 108.6(8) . . ?
C71 C79 Fe5 69.7(5) . . ?
C120 C79 Fe5 70.0(5) . . ?
C62 C80 C151 109.3(8) . . ?
C62 C80 Fe7 70.1(5) . . ?
C151 C80 Fe7 70.8(5) . . ?
C101 C81 C90 120.5(8) . . ?
C101 C81 P13 118.3(7) . . ?
C90 C81 P13 121.1(6) . . ?
C46 C82 C32 108.5(8) . . ?
C46 C82 Fe4 71.2(5) . . ?
C32 C82 Fe4 70.5(5) . . ?
C38 C83 C170 120.4(10) . . ?
C140 C84 C207 108.7(8) . . ?
C140 C84 Fe8 68.5(5) . . ?
C207 C84 Fe8 70.2(5) . . ?
C26 C85 C130 119.9(8) . . ?
C176 C86 C175 119.2(9) . . ?
C176 C86 P11 120.0(8) . . ?
C175 C86 P11 120.8(6) . . ?
C114 C87 C15 109.3(8) . . ?
C114 C87 Fe6 70.5(5) . . ?
C15 C87 Fe6 69.8(4) . . ?
C151 C88 C76 108.8(8) . . ?
C151 C88 Fe7 70.0(5) . . ?
C76 C88 Fe7 69.5(5) . . ?
C207 C89 C63 109.1(8) . . ?
C207 C89 Fe8 70.7(5) . . ?
C63 C89 Fe8 69.3(4) . . ?
C104 C90 C81 119.4(9) . . ?
C118 C91 C75 109.9(9) . . ?
C118 C91 Fe5 70.5(5) . . ?
C75 C91 Fe5 71.0(5) . . ?
C96 C93 C174 120.6(8) . . ?
C56 C94 C132 121.0(8) . . ?
C146 C95 C165 120.8(9) . . ?
C93 C96 C178 119.0(9) . . ?
C48 C99 C7 120.2(9) . . ?
C214 C100 C55 105.2(9) . . ?
C214 C100 Fe7 69.8(5) . . ?
C55 C100 Fe7 68.6(5) . . ?
C81 C101 C184 119.9(9) . . ?
C115 C103 C117 109.0(8) . . ?
C115 C103 C57 127.7(8) . . ?
C117 C103 C57 123.2(8) . . ?
C115 C103 Fe8 70.1(5) . . ?
C117 C103 Fe8 69.8(5) . . ?
C57 C103 Fe8 129.6(5) . . ?
C189 C104 C90 120.6(10) . . ?
C169 C105 C64 109.7(9) . . ?
C169 C105 Fe9 71.1(6) . . ?
C64 C105 Fe9 69.7(5) . . ?
C133 C107 C195 118.9(9) . . ?
C237 C108 C32 105.8(8) . . ?
C237 C108 Fe4 69.7(5) . . ?
C32 C108 Fe4 69.8(4) . . ?
C204 C109 C146 120.2(10) . . ?
N28 C110 N25 126.1(8) . . ?
N28 C110 C125 117.3(7) . . ?
N25 C110 C125 116.6(8) . . ?
C117 C112 C154 108.8(8) . . ?
C117 C112 Fe8 70.7(5) . . ?
C154 C112 Fe8 69.4(5) . . ?
C145 C113 C42 106.3(8) . . ?
C145 C113 C77 126.5(8) . . ?
C42 C113 C77 127.1(8) . . ?
C145 C113 Fe6 70.7(5) . . ?
C42 C113 Fe6 68.5(4) . . ?
C77 C113 Fe6 122.5(6) . . ?
C87 C114 C65 106.8(8) . . ?
C87 C114 Fe6 69.1(5) . . ?
C65 C114 Fe6 69.3(5) . . ?
C154 C115 C103 107.3(8) . . ?
C154 C115 Fe8 69.0(5) . . ?
C103 C115 Fe8 69.3(5) . . ?
C112 C117 C103 105.7(8) . . ?
C112 C117 Fe8 68.7(5) . . ?
C103 C117 Fe8 68.6(5) . . ?
C91 C118 C49 108.1(8) . . ?
C91 C118 Fe5 70.0(5) . . ?
C49 C118 Fe5 69.5(4) . . ?
C158 C119 C196 120.7(9) . . ?
C79 C120 C36 107.9(8) . . ?
C79 C120 Fe5 69.1(5) . . ?
C36 C120 Fe5 69.5(5) . . ?
C51 C121 C124 108.6(9) . . ?
C51 C121 Fe9 70.4(5) . . ?
C124 C121 Fe9 70.2(5) . . ?
C199 C124 C121 108.0(9) . . ?
C199 C124 Fe9 70.0(5) . . ?
C121 C124 Fe9 68.5(5) . . ?
C51 C125 C199 108.9(8) . . ?
C51 C125 C110 126.8(8) . . ?
C199 C125 C110 124.2(8) . . ?
C51 C125 Fe9 69.8(5) . . ?
C199 C125 Fe9 69.9(5) . . ?
C110 C125 Fe9 128.0(5) . . ?
C241 C126 C64 109.3(9) . . ?
C241 C126 Fe9 71.4(6) . . ?
C64 C126 Fe9 69.3(5) . . ?
C166 C130 C85 119.0(8) . . ?
C61 C131 C331 108.4(8) . . ?
C61 C131 Fe4 70.1(5) . . ?
C331 C131 Fe4 69.4(5) . . ?
C196 C132 C94 118.7(9) . . ?
C107 C133 C194 121.8(8) . . ?
C107 C133 P12 119.2(6) . . ?
C194 C133 P12 119.0(6) . . ?
C42 C135 C157 107.7(9) . . ?
C42 C135 Fe6 68.8(5) . . ?
C157 C135 Fe6 70.6(5) . . ?
C215 C136 C187 118.1(10) . . ?
C215 C136 C245 121.0(10) . . ?
C187 C136 C245 120.9(10) . . ?
C248 C137 C58 119.5(11) . . ?
C84 C140 C63 109.0(8) . . ?
C84 C140 Fe8 71.4(5) . . ?
C63 C140 Fe8 69.9(4) . . ?
C37 C141 C243 119.6(8) . . ?
C197 C143 C26 120.8(8) . . ?
C157 C145 C113 107.9(9) . . ?
C157 C145 Fe6 70.3(5) . . ?
C113 C145 Fe6 68.3(5) . . ?
C95 C146 C109 119.7(8) . . ?
C195 C147 C14 121.5(9) . . ?
C58 C150 C183 120.8(9) . . ?
C58 C150 P1 121.7(7) . . ?
C183 C150 P1 117.5(7) . . ?
C88 C151 C80 107.6(8) . . ?
C88 C151 Fe7 70.0(5) . . ?
C80 C151 Fe7 68.6(5) . . ?
C222 C152 C209 121.5(10) . . ?
C115 C154 C112 109.1(9) . . ?
C115 C154 Fe8 70.7(5) . . ?
C112 C154 Fe8 69.6(5) . . ?
C145 C157 C135 108.1(9) . . ?
C145 C157 Fe6 69.6(5) . . ?
C135 C157 Fe6 68.7(6) . . ?
C119 C158 C56 120.3(8) . . ?
C219 C162 C53 119.9(10) . . ?
C95 C165 C45 120.3(9) . . ?
C197 C166 C130 120.4(8) . . ?
C75 C167 C49 109.7(8) . . ?
C75 C167 Fe5 71.3(5) . . ?
C49 C167 Fe5 69.8(5) . . ?
C105 C169 C241 107.4(9) . . ?
C105 C169 Fe9 68.5(5) . . ?
C241 C169 Fe9 70.2(6) . . ?
C219 C170 C83 119.3(10) . . ?
C72 C173 C37 120.3(8) . . ?
C93 C174 C27 120.7(9) . . ?
C998 C175 C86 120.9(10) . . ?
C86 C176 C190 120.1(12) . . ?
C185 C177 C78 120.1(10) . . ?
C54 C178 C96 120.9(9) . . ?
C238 C179 C43 119.6(10) . . ?
C150 C183 C236 118.5(9) . . ?
C189 C184 C101 119.0(9) . . ?
C177 C185 C238 120.3(9) . . ?
C18 C187 C136 119.6(11) . . ?
C998 C188 C190 119.0(10) . . ?
C104 C189 C184 120.5(9) . . ?
C188 C190 C176 119.9(11) . . ?
C72 C193 C243 119.7(9) . . ?
C133 C194 C14 119.5(9) . . ?
C147 C195 C107 119.2(10) . . ?
C119 C196 C132 120.5(9) . . ?
C166 C197 C143 120.6(8) . . ?
C124 C199 C125 106.6(9) . . ?
C124 C199 Fe9 69.4(5) . . ?
C125 C199 Fe9 68.8(5) . . ?
C109 C204 C45 119.9(9) . . ?
C84 C207 C89 107.9(8) . . ?
C84 C207 Fe8 69.9(5) . . ?
C89 C207 Fe8 69.0(5) . . ?
C48 C209 C152 118.8(10) . . ?
C214 C211 C70 107.7(10) . . ?
C214 C211 Fe7 70.6(6) . . ?
C70 C211 Fe7 69.5(6) . . ?
C225 C213 C3 117.7(12) 2_665 . ?
C211 C214 C100 110.4(9) . . ?
C211 C214 Fe7 69.6(6) . . ?
C100 C214 Fe7 69.6(5) . . ?
C223 C215 C136 120.7(11) . . ?
C162 C219 C170 121.0(9) . . ?
C152 C222 C7 119.9(9) . . ?
C11 C223 C215 120.3(13) . . ?
C3 C225 C213 128.0(14) . 2_665 ?
C248 C236 C183 119.6(9) . . ?
C46 C237 C108 110.3(8) . . ?
C46 C237 Fe4 71.0(5) . . ?
C108 C237 Fe4 69.4(5) . . ?
C185 C238 C179 120.7(10) . . ?
C126 C241 C169 108.3(9) . . ?
C126 C241 Fe9 68.7(5) . . ?
C169 C241 Fe9 69.5(6) . . ?
C193 C243 C141 119.9(9) . . ?
C236 C248 C137 121.7(10) . . ?
C779 C258 C777 119.7(14) . . ?
C779 C258 C30 123.0(13) . . ?
C777 C258 C30 116.3(12) . . ?
C25 C710 C44 119.1(13) . . ?
C44 C777 C258 116.8(13) . . ?
C258 C779 C25 123.1(15) . . ?
C188 C998 C175 120.8(12) . . ?
C52 N22 C57 112.3(7) . . ?
C110 N25 C39 113.0(7) . . ?
C77 N28 C110 115.9(7) . . ?
C39 N30 C77 114.8(7) . . ?
C57 N33 C20 116.3(7) . . ?
C52 N40 C20 114.4(7) . . ?
C64 P1 C150 107.3(4) . . ?
C64 P1 C48 105.9(4) . . ?
C150 P1 C48 104.5(4) . . ?
C64 P1 Au3 113.5(3) . . ?
C150 P1 Au3 117.9(3) . . ?
C48 P1 Au3 106.7(3) . . ?
C41 P10 C56 108.1(4) . . ?
C41 P10 C26 106.3(4) . . ?
C56 P10 C26 106.0(4) . . ?
C41 P10 Au1 107.2(3) . . ?
C56 P10 Au1 118.1(3) . . ?
C26 P10 Au1 110.6(3) . . ?
C15 P11 C86 106.4(4) . . ?
C15 P11 C43 104.6(4) . . ?
C86 P11 C43 107.6(4) . . ?
C15 P11 Au3 113.2(3) . . ?
C86 P11 Au3 120.9(3) . . ?
C43 P11 Au3 102.9(3) . . ?
C63 P12 C133 107.2(4) . . ?
C63 P12 C38 106.6(4) . . ?
C133 P12 C38 104.7(4) . . ?
C63 P12 Au2 112.5(3) . . ?
C133 P12 Au2 118.7(3) . . ?
C38 P12 Au2 106.2(3) . . ?
C19 P13 C81 106.3(4) . . ?
C19 P13 C54 104.1(4) . . ?
C81 P13 C54 107.0(4) . . ?
C19 P13 Au2 113.0(3) . . ?
C81 P13 Au2 119.6(3) . . ?
C54 P13 Au2 105.6(3) . . ?
C62 P14 C37 106.9(4) . . ?
C62 P14 C45 105.1(4) . . ?
C37 P14 C45 107.7(4) . . ?
C62 P14 Au1 110.9(3) . . ?
C37 P14 Au1 113.4(3) . . ?
C45 P14 Au1 112.4(3) . . ?
C82 Fe4 C131 159.6(3) . . ?
C82 Fe4 C331 158.8(3) . . ?
C131 Fe4 C331 41.2(3) . . ?
C82 Fe4 C108 68.9(3) . . ?
C131 Fe4 C108 104.6(4) . . ?
C331 Fe4 C108 119.9(4) . . ?
C82 Fe4 C237 67.1(4) . . ?
C131 Fe4 C237 121.3(4) . . ?
C331 Fe4 C237 105.9(4) . . ?
C108 Fe4 C237 40.8(3) . . ?
C82 Fe4 C41 124.4(3) . . ?
C131 Fe4 C41 68.7(3) . . ?
C331 Fe4 C41 41.2(3) . . ?
C108 Fe4 C41 157.7(3) . . ?
C237 Fe4 C41 123.2(3) . . ?
C82 Fe4 C32 40.8(3) . . ?
C131 Fe4 C32 121.9(3) . . ?
C331 Fe4 C32 157.3(4) . . ?
C108 Fe4 C32 41.0(3) . . ?
C237 Fe4 C32 67.7(3) . . ?
C41 Fe4 C32 160.4(4) . . ?
C82 Fe4 C61 125.0(3) . . ?
C131 Fe4 C61 40.7(3) . . ?
C331 Fe4 C61 69.0(3) . . ?
C108 Fe4 C61 121.3(3) . . ?
C237 Fe4 C61 157.5(4) . . ?
C41 Fe4 C61 68.3(3) . . ?
C32 Fe4 C61 108.0(3) . . ?
C82 Fe4 C59 110.2(4) . . ?
C131 Fe4 C59 68.3(4) . . ?
C331 Fe4 C59 69.3(3) . . ?
C108 Fe4 C59 158.1(3) . . ?
C237 Fe4 C59 160.6(3) . . ?
C41 Fe4 C59 41.0(3) . . ?
C32 Fe4 C59 123.9(3) . . ?
C61 Fe4 C59 40.0(3) . . ?
C82 Fe4 C46 40.3(3) . . ?
C131 Fe4 C46 156.8(4) . . ?
C331 Fe4 C46 121.8(3) . . ?
C108 Fe4 C46 68.2(3) . . ?
C237 Fe4 C46 39.1(4) . . ?
C41 Fe4 C46 109.2(3) . . ?
C32 Fe4 C46 67.9(3) . . ?
C61 Fe4 C46 161.8(4) . . ?
C59 Fe4 C46 126.3(3) . . ?
C19 Fe5 C91 145.2(4) . . ?
C19 Fe5 C71 41.6(3) . . ?
C91 Fe5 C71 112.7(4) . . ?
C19 Fe5 C79 69.2(3) . . ?
C91 Fe5 C79 107.1(4) . . ?
C71 Fe5 C79 40.6(4) . . ?
C19 Fe5 C118 175.1(4) . . ?
C91 Fe5 C118 39.6(4) . . ?
C71 Fe5 C118 140.0(4) . . ?
C79 Fe5 C118 109.5(4) . . ?
C19 Fe5 C167 113.3(3) . . ?
C91 Fe5 C167 67.7(4) . . ?
C71 Fe5 C167 137.8(4) . . ?
C79 Fe5 C167 174.1(4) . . ?
C118 Fe5 C167 68.6(4) . . ?
C19 Fe5 C36 41.0(3) . . ?
C91 Fe5 C36 171.9(3) . . ?
C71 Fe5 C36 69.1(4) . . ?
C79 Fe5 C36 68.8(4) . . ?
C118 Fe5 C36 134.1(3) . . ?
C167 Fe5 C36 116.7(3) . . ?
C19 Fe5 C120 69.0(3) . . ?
C91 Fe5 C120 131.7(4) . . ?
C71 Fe5 C120 68.7(4) . . ?
C79 Fe5 C120 40.9(4) . . ?
C118 Fe5 C120 106.7(4) . . ?
C167 Fe5 C120 144.7(4) . . ?
C36 Fe5 C120 40.8(3) . . ?
C19 Fe5 C49 136.9(3) . . ?
C91 Fe5 C49 68.3(4) . . ?
C71 Fe5 C49 178.3(3) . . ?
C79 Fe5 C49 140.8(4) . . ?
C118 Fe5 C49 41.6(4) . . ?
C167 Fe5 C49 41.0(3) . . ?
C36 Fe5 C49 110.1(3) . . ?
C120 Fe5 C49 111.7(4) . . ?
C19 Fe5 C75 116.5(3) . . ?
C91 Fe5 C75 40.7(4) . . ?
C71 Fe5 C75 111.4(4) . . ?
C79 Fe5 C75 134.4(4) . . ?
C118 Fe5 C75 68.0(4) . . ?
C167 Fe5 C75 39.8(4) . . ?
C36 Fe5 C75 146.9(3) . . ?
C120 Fe5 C75 172.3(4) . . ?
C49 Fe5 C75 68.4(4) . . ?
C42 Fe6 C87 134.6(4) . . ?
C42 Fe6 C113 41.6(3) . . ?
C87 Fe6 C113 110.4(4) . . ?
C42 Fe6 C15 175.7(4) . . ?
C87 Fe6 C15 41.1(3) . . ?
C113 Fe6 C15 136.6(3) . . ?
C42 Fe6 C73 140.7(4) . . ?
C87 Fe6 C73 68.9(3) . . ?
C113 Fe6 C73 177.4(3) . . ?
C15 Fe6 C73 41.2(3) . . ?
C42 Fe6 C135 39.8(4) . . ?
C87 Fe6 C135 172.1(4) . . ?
C113 Fe6 C135 68.9(4) . . ?
C15 Fe6 C135 144.5(4) . . ?
C73 Fe6 C135 112.3(4) . . ?
C42 Fe6 C65 110.9(4) . . ?
C87 Fe6 C65 68.2(3) . . ?
C113 Fe6 C65 142.1(4) . . ?
C15 Fe6 C65 68.4(3) . . ?
C73 Fe6 C65 40.2(3) . . ?
C135 Fe6 C65 107.3(4) . . ?
C42 Fe6 C114 107.6(4) . . ?
C87 Fe6 C114 40.4(3) . . ?
C113 Fe6 C114 112.2(4) . . ?
C15 Fe6 C114 68.9(3) . . ?
C73 Fe6 C114 68.9(4) . . ?
C135 Fe6 C114 132.0(4) . . ?
C65 Fe6 C114 41.1(3) . . ?
C42 Fe6 C145 68.5(4) . . ?
C87 Fe6 C145 116.6(3) . . ?
C113 Fe6 C145 41.0(3) . . ?
C15 Fe6 C145 112.6(3) . . ?
C73 Fe6 C145 136.9(4) . . ?
C135 Fe6 C145 68.4(4) . . ?
C65 Fe6 C145 174.2(4) . . ?
C114 Fe6 C145 144.7(4) . . ?
C42 Fe6 C157 67.6(4) . . ?
C87 Fe6 C157 147.0(4) . . ?
C113 Fe6 C157 68.4(4) . . ?
C15 Fe6 C157 116.1(4) . . ?
C73 Fe6 C157 110.8(4) . . ?
C135 Fe6 C157 40.7(4) . . ?
C65 Fe6 C157 134.1(4) . . ?
C114 Fe6 C157 172.6(4) . . ?
C145 Fe6 C157 40.1(4) . . ?
C55 Fe7 C80 158.0(4) . . ?
C55 Fe7 C70 40.7(4) . . ?
C80 Fe7 C70 121.6(4) . . ?
C55 Fe7 C211 68.4(4) . . ?
C80 Fe7 C211 106.6(4) . . ?
C70 Fe7 C211 40.8(4) . . ?
C55 Fe7 C62 159.6(4) . . ?
C80 Fe7 C62 40.6(3) . . ?
C70 Fe7 C62 159.1(4) . . ?
C211 Fe7 C62 124.2(4) . . ?
C55 Fe7 C100 41.2(3) . . ?
C80 Fe7 C100 159.0(4) . . ?
C70 Fe7 C100 69.3(4) . . ?
C211 Fe7 C100 68.9(4) . . ?
C62 Fe7 C100 123.9(3) . . ?
C55 Fe7 C76 122.5(4) . . ?
C80 Fe7 C76 68.4(3) . . ?
C70 Fe7 C76 156.1(4) . . ?
C211 Fe7 C76 162.8(4) . . ?
C62 Fe7 C76 41.4(3) . . ?
C100 Fe7 C76 109.5(4) . . ?
C55 Fe7 C214 67.6(4) . . ?
C80 Fe7 C214 123.1(4) . . ?
C70 Fe7 C214 67.5(4) . . ?
C211 Fe7 C214 39.8(4) . . ?
C62 Fe7 C214 110.5(3) . . ?
C100 Fe7 C214 40.6(4) . . ?
C76 Fe7 C214 128.0(4) . . ?
C55 Fe7 C151 121.7(4) . . ?
C80 Fe7 C151 40.6(3) . . ?
C70 Fe7 C151 104.5(4) . . ?
C211 Fe7 C151 119.7(4) . . ?
C62 Fe7 C151 68.6(3) . . ?
C100 Fe7 C151 159.7(4) . . ?
C76 Fe7 C151 68.0(4) . . ?
C214 Fe7 C151 156.4(4) . . ?
C55 Fe7 C88 107.0(4) . . ?
C80 Fe7 C88 67.8(3) . . ?
C70 Fe7 C88 119.5(4) . . ?
C211 Fe7 C88 154.7(4) . . ?
C62 Fe7 C88 68.7(3) . . ?
C100 Fe7 C88 125.1(4) . . ?
C76 Fe7 C88 40.4(3) . . ?
C214 Fe7 C88 163.4(4) . . ?
C151 Fe7 C88 40.0(4) . . ?
C140 Fe8 C154 112.1(4) . . ?
C140 Fe8 C112 107.1(4) . . ?
C154 Fe8 C112 41.0(4) . . ?
C140 Fe8 C103 173.7(4) . . ?
C154 Fe8 C103 68.0(4) . . ?
C112 Fe8 C103 68.6(3) . . ?
C140 Fe8 C63 41.6(3) . . ?
C154 Fe8 C63 145.4(4) . . ?
C112 Fe8 C63 115.0(3) . . ?
C103 Fe8 C63 135.3(3) . . ?
C140 Fe8 C89 68.6(4) . . ?
C154 Fe8 C89 169.6(4) . . ?
C112 Fe8 C89 149.4(4) . . ?
C103 Fe8 C89 112.6(3) . . ?
C63 Fe8 C89 41.3(3) . . ?
C140 Fe8 C115 143.2(4) . . ?
C154 Fe8 C115 40.3(4) . . ?
C112 Fe8 C115 68.7(4) . . ?
C103 Fe8 C115 40.5(4) . . ?
C63 Fe8 C115 174.1(4) . . ?
C89 Fe8 C115 133.4(3) . . ?
C140 Fe8 C117 132.1(3) . . ?
C154 Fe8 C117 68.9(4) . . ?
C112 Fe8 C117 40.6(4) . . ?
C103 Fe8 C117 41.6(3) . . ?
C63 Fe8 C117 110.0(3) . . ?
C89 Fe8 C117 118.9(3) . . ?
C115 Fe8 C117 69.4(4) . . ?
C140 Fe8 C84 40.1(4) . . ?
C154 Fe8 C84 105.9(4) . . ?
C112 Fe8 C84 129.6(4) . . ?
C103 Fe8 C84 146.2(4) . . ?
C63 Fe8 C84 68.7(4) . . ?
C89 Fe8 C84 67.5(4) . . ?
C115 Fe8 C84 113.0(4) . . ?
C117 Fe8 C84 169.5(4) . . ?
C140 Fe8 C207 67.9(4) . . ?
C154 Fe8 C207 129.7(4) . . ?
C112 Fe8 C207 168.2(4) . . ?
C103 Fe8 C207 117.3(4) . . ?
C63 Fe8 C207 68.9(4) . . ?
C89 Fe8 C207 40.2(3) . . ?
C115 Fe8 C207 108.5(4) . . ?
C117 Fe8 C207 150.3(4) . . ?
C84 Fe8 C207 39.9(4) . . ?
C105 Fe9 C121 106.3(4) . . ?
C105 Fe9 C64 41.3(4) . . ?
C121 Fe9 C64 115.3(4) . . ?
C105 Fe9 C126 68.4(4) . . ?
C121 Fe9 C126 150.7(4) . . ?
C64 Fe9 C126 41.4(4) . . ?
C105 Fe9 C125 171.2(4) . . ?
C121 Fe9 C125 68.2(3) . . ?
C64 Fe9 C125 133.7(3) . . ?
C126 Fe9 C125 112.7(4) . . ?
C105 Fe9 C51 131.0(4) . . ?
C121 Fe9 C51 40.6(3) . . ?
C64 Fe9 C51 110.1(4) . . ?
C126 Fe9 C51 120.3(4) . . ?
C125 Fe9 C51 40.5(3) . . ?
C105 Fe9 C124 112.4(4) . . ?
C121 Fe9 C124 41.3(4) . . ?
C64 Fe9 C124 146.3(4) . . ?
C126 Fe9 C124 168.0(4) . . ?
C125 Fe9 C124 68.5(4) . . ?
C51 Fe9 C124 68.9(4) . . ?
C105 Fe9 C169 40.3(4) . . ?
C121 Fe9 C169 127.6(4) . . ?
C64 Fe9 C169 69.1(4) . . ?
C126 Fe9 C169 67.9(4) . . ?
C125 Fe9 C169 148.5(4) . . ?
C51 Fe9 C169 167.5(4) . . ?
C124 Fe9 C169 104.5(4) . . ?
C105 Fe9 C199 144.5(4) . . ?
C121 Fe9 C199 69.1(4) . . ?
C64 Fe9 C199 172.9(4) . . ?
C126 Fe9 C199 132.4(4) . . ?
C125 Fe9 C199 41.3(4) . . ?
C51 Fe9 C199 69.2(4) . . ?
C124 Fe9 C199 40.6(4) . . ?
C169 Fe9 C199 113.3(4) . . ?
C105 Fe9 C241 67.6(4) . . ?
C121 Fe9 C241 166.7(4) . . ?
C64 Fe9 C241 68.6(4) . . ?
C126 Fe9 C241 39.9(4) . . ?
C125 Fe9 C241 119.1(4) . . ?
C51 Fe9 C241 152.0(4) . . ?
C124 Fe9 C241 128.5(4) . . ?
C169 Fe9 C241 40.3(4) . . ?
C199 Fe9 C241 108.4(4) . . ?
P10 Au1 P14 171.95(8) . . ?
P12 Au2 P13 164.05(7) . . ?
P11 Au3 P1 162.92(7) . . ?
O48 S21 O161 133.2(14) . . ?
O48 S21 O49 120.2(12) . . ?
O161 S21 O49 96.6(13) . . ?
O48 S21 C31 106.9(15) . . ?
O161 S21 C31 98.3(14) . . ?
O49 S21 C31 92.8(17) . . ?
F34 C31 F16 85(2) . . ?
F34 C31 S21 100(2) . . ?
F16 C31 S21 101(2) . . ?
F34 C31 F24 160(3) . . ?
F16 C31 F24 106(2) . . ?
S21 C31 F24 94.9(16) . . ?
F921 S10 F333 116.3(9) . . ?
F921 S10 C13 106.4(9) . . ?
F333 S10 C13 87.7(10) . . ?
F921 S10 F26 117.0(8) . . ?
F333 S10 F26 126.4(7) . . ?
C13 S10 F26 83.3(10) . . ?
O6C C13 O171 109(2) . . ?
O6C C13 O210 113(2) . . ?
O171 C13 O210 123.5(19) . . ?
O6C C13 S10 109.5(16) . . ?
O171 C13 S10 110.0(16) . . ?
O210 C13 S10 90.1(14) . . ?

_refine_diff_density_max         5.010
_refine_diff_density_min         -3.427
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_C6F3-L2Au3-squeezed_renumbered
_database_code_depnum_ccdc_archive 'CCDC 2021522'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C147 H108 Au3 F15 Fe6 O9 P6 S3'
_chemical_formula_weight         3511.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1825(2)
_cell_length_b                   19.1612(3)
_cell_length_c                   31.3978(6)
_cell_angle_alpha                80.713(2)
_cell_angle_beta                 84.8780(10)
_cell_angle_gamma                85.8190(10)
_cell_volume                     8372.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    30735
_cell_measurement_theta_min      2.5130
_cell_measurement_theta_max      27.6600

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    3.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            118656
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             37788
_reflns_number_gt                27902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Strongly disordered solvent molecules (THF) were removed from the unit cell using the SQUEEZE routine implemented in PLATON.
Per asymmetric unit, 9 molecules of THF (i.e. 18 molecules / unit cell) have been found and removed.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+2.2539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37788
_refine_ls_number_parameters     1758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0905
_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
C40 C 0.7820(4) 0.2465(3) 0.07153(17) 0.0513(14) Uani 1 1 d . . . . .
H1 H 0.8350 0.2154 0.0689 0.062 Uiso 1 1 calc R U . . .
C145 C 0.4308(4) 0.0598(4) 0.3507(2) 0.073(2) Uani 1 1 d . . . . .
C146 C 0.0923(4) 0.7747(4) 0.3818(2) 0.0614(17) Uani 1 1 d . . . . .
C130 C 1.4652(4) 0.3487(4) 0.39639(19) 0.077(2) Uani 1 1 d . . . . .
H5 H 1.5244 0.3190 0.3966 0.093 Uiso 1 1 calc R U . . .
C131 C 1.4539(5) 0.4209(4) 0.3764(2) 0.075(2) Uani 1 1 d . . . . .
H6 H 1.5043 0.4489 0.3602 0.090 Uiso 1 1 calc R U . . .
C132 C 1.3582(4) 0.4441(3) 0.38160(16) 0.0552(16) Uani 1 1 d . . . . .
H7 H 1.3310 0.4914 0.3705 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6493(5) -0.1184(3) 0.13337(18) 0.0686(19) Uani 1 1 d . . . . .
H8 H 0.6512 -0.0741 0.1417 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5999(6) -0.1259(4) 0.0976(2) 0.098(3) Uani 1 1 d . . . . .
H9 H 0.5688 -0.0867 0.0822 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6428(5) -0.2489(4) 0.1075(2) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.6413 -0.2931 0.0989 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5979(6) -0.1919(5) 0.0855(2) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.5653 -0.1970 0.0619 0.105 Uiso 1 1 calc R U . . .
C81 C 0.4997(3) -0.2896(3) 0.21726(15) 0.0393(12) Uani 1 1 d . . . . .
H12 H 0.5660 -0.2779 0.2100 0.047 Uiso 1 1 calc R U . . .
C141 C 1.2070(9) 0.4712(4) 0.5288(2) 0.122(4) Uani 1 1 d . . . . .
H13 H 1.2524 0.4941 0.5401 0.146 Uiso 1 1 calc R U . . .
C39 C 0.7740(3) 0.2902(3) 0.10329(14) 0.0355(11) Uani 1 1 d . . . . .
C13 C 0.7729(3) -0.0228(2) 0.20855(14) 0.0332(11) Uani 1 1 d . . . . .
H16 H 0.8368 -0.0191 0.1940 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8820(3) 0.1662(2) 0.33612(14) 0.0277(10) Uani 1 1 d . . . . .
C67 C 1.1628(3) 0.1082(2) 0.48929(14) 0.0302(10) Uani 1 1 d . . . . .
C12 C 0.7186(3) -0.0853(2) 0.21679(14) 0.0315(10) Uani 1 1 d . . . . .
C7 C 0.8173(3) -0.0133(2) 0.31532(13) 0.0281(10) Uani 1 1 d . . . . .
C2 C 0.9278(3) 0.0765(2) 0.27543(13) 0.0271(10) Uani 1 1 d . . . . .
C53 C 0.8578(4) 0.3054(2) 0.40799(14) 0.0378(12) Uani 1 1 d . . . . .
H25 H 0.8800 0.3433 0.4214 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8194(3) 0.1130(3) 0.47514(15) 0.0401(12) Uani 1 1 d . . . . .
H28 H 0.7617 0.0887 0.4737 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8621(3) -0.0780(2) 0.30504(14) 0.0310(10) Uani 1 1 d . . . . .
H29 H 0.9262 -0.0841 0.2912 0.037 Uiso 1 1 calc R U . . .
C110 C 0.9352(3) 0.5931(3) 0.11864(14) 0.0377(12) Uani 1 1 d . . . . .
H30 H 0.8786 0.5712 0.1124 0.045 Uiso 1 1 calc R U . . .
C119 C 1.2600(4) 0.3813(3) 0.18586(16) 0.0432(13) Uani 1 1 d . . . . .
H31 H 1.2602 0.3474 0.2106 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9722(3) 0.1467(2) 0.46359(13) 0.0280(10) Uani 1 1 d . . . . .
C23 C 0.8800(3) -0.1648(3) 0.18603(16) 0.0382(12) Uani 1 1 d . . . . .
C89 C 0.6717(3) -0.4180(2) 0.32699(14) 0.0286(10) Uani 1 1 d . . . . .
C46 C 0.8399(3) 0.3228(2) 0.22170(14) 0.0328(11) Uani 1 1 d . . . . .
H37 H 0.8874 0.3543 0.2130 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8416(3) 0.1022(2) 0.33886(13) 0.0261(10) Uani 1 1 d . . . . .
C43 C 0.6224(4) 0.3380(3) 0.07866(18) 0.0556(16) Uani 1 1 d . . . . .
H39 H 0.5688 0.3685 0.0813 0.067 Uiso 1 1 calc R U . . .
C118 C 1.1767(4) 0.4002(3) 0.16596(15) 0.0379(12) Uani 1 1 d . . . . .
H40 H 1.1213 0.3790 0.1776 0.046 Uiso 1 1 calc R U . . .
C82 C 0.4228(4) -0.2401(3) 0.22014(15) 0.0421(13) Uani 1 1 d . . . . .
H41 H 0.4256 -0.1885 0.2144 0.050 Uiso 1 1 calc R U . . .
C95 C 0.6873(3) -0.3005(2) 0.37261(13) 0.0270(10) Uani 1 1 d . . . . .
C106 C 1.0303(3) 0.5603(2) 0.11908(13) 0.0304(10) Uani 1 1 d . . . . .
C38 C 1.0209(3) 0.2036(3) 0.10591(14) 0.0384(12) Uani 1 1 d . . . . .
H44 H 1.0527 0.2428 0.0877 0.046 Uiso 1 1 calc R U . . .
C122 C 1.2581(3) 0.4809(3) 0.11170(17) 0.0517(15) Uani 1 1 d . . . . .
H45 H 1.2581 0.5141 0.0866 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7126(3) -0.1011(2) 0.33607(14) 0.0337(11) Uani 1 1 d . . . . .
H46 H 0.6555 -0.1260 0.3474 0.040 Uiso 1 1 calc R U . . .
C111 C 1.1006(3) 0.4934(3) 0.04652(13) 0.0324(11) Uani 1 1 d . . . . .
C71 C 1.1818(4) 0.0703(3) 0.56481(15) 0.0396(12) Uani 1 1 d . . . . .
H48 H 1.1568 0.0653 0.5935 0.048 Uiso 1 1 calc R U . . .
C101 C 1.0463(3) 0.5515(2) 0.23434(14) 0.0293(10) Uani 1 1 d . . . . .
C60 C 0.9092(3) 0.0982(2) 0.45372(14) 0.0305(10) Uani 1 1 d . . . . .
H50 H 0.9248 0.0615 0.4354 0.037 Uiso 1 1 calc R U . . .
C112 C 1.1132(3) 0.4384(3) 0.02344(15) 0.0409(12) Uani 1 1 d . . . . .
H52 H 1.0970 0.3933 0.0365 0.049 Uiso 1 1 calc R U . . .
C107 C 1.0882(3) 0.6122(3) 0.13005(14) 0.0351(11) Uani 1 1 d . . . . .
H54 H 1.1565 0.6056 0.1333 0.042 Uiso 1 1 calc R U . . .
C54 C 0.7652(3) 0.2813(2) 0.41401(14) 0.0343(11) Uani 1 1 d . . . . .
H55 H 0.7121 0.2994 0.4321 0.041 Uiso 1 1 calc R U . . .
C57 C 0.9204(3) 0.1906(3) 0.49135(14) 0.0343(11) Uani 1 1 d . . . . .
H56 H 0.9457 0.2289 0.5034 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7980(3) 0.3162(3) 0.26398(16) 0.0412(12) Uani 1 1 d . . . . .
H57 H 0.8177 0.3429 0.2834 0.049 Uiso 1 1 calc R U . . .
C51 C 0.8554(3) 0.2156(2) 0.36745(14) 0.0291(10) Uani 1 1 d . . . . .
C79 C 0.3667(3) -0.3515(3) 0.23703(14) 0.0306(10) Uani 1 1 d . . . . .
C123 C 1.3178(3) 0.3910(3) 0.29140(15) 0.0346(11) Uani 1 1 d . . . . .
C52 C 0.9141(3) 0.2652(2) 0.37947(14) 0.0301(10) Uani 1 1 d . . . . .
H63 H 0.9811 0.2709 0.3697 0.036 Uiso 1 1 calc R U . . .
C105 C 0.9886(3) 0.4995(3) 0.22418(14) 0.0320(11) Uani 1 1 d . . . . .
H65 H 1.0103 0.4514 0.2195 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7976(3) -0.1321(2) 0.31764(14) 0.0347(11) Uani 1 1 d . . . . .
H66 H 0.8092 -0.1819 0.3140 0.042 Uiso 1 1 calc R U . . .
C96 C 0.7836(3) -0.2973(2) 0.37591(15) 0.0328(11) Uani 1 1 d . . . . .
H67 H 0.8270 -0.3079 0.3535 0.039 Uiso 1 1 calc R U . . .
C103 C 0.8939(3) 0.6000(3) 0.22982(14) 0.0343(11) Uani 1 1 d . . . . .
H68 H 0.8385 0.6336 0.2300 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7178(3) 0.0316(2) 0.22590(15) 0.0371(12) Uani 1 1 d . . . . .
H71 H 0.7373 0.0797 0.2255 0.044 Uiso 1 1 calc R U . . .
C88 C 0.4557(3) -0.3641(3) 0.33741(13) 0.0344(11) Uani 1 1 d . . . . .
H72 H 0.4699 -0.4154 0.3428 0.041 Uiso 1 1 calc R U . . .
C69 C 1.3105(4) 0.0555(3) 0.51321(17) 0.0506(14) Uani 1 1 d . . . . .
H73 H 1.3727 0.0393 0.5067 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9484(3) 0.1815(2) 0.30089(14) 0.0269(10) Uani 1 1 d . . . . .
C87 C 0.3640(3) -0.3280(3) 0.33859(14) 0.0419(13) Uani 1 1 d . . . . .
H78 H 0.3038 -0.3512 0.3444 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6956(4) 0.3355(3) 0.10643(17) 0.0457(13) Uani 1 1 d . . . . .
H79 H 0.6905 0.3651 0.1273 0.055 Uiso 1 1 calc R U . . .
C104 C 0.8945(3) 0.5292(3) 0.22192(14) 0.0351(11) Uani 1 1 d . . . . .
H80 H 0.8399 0.5054 0.2154 0.042 Uiso 1 1 calc R U . . .
C114 C 1.1711(3) 0.5165(3) -0.03903(15) 0.0399(13) Uani 1 1 d . . . . .
H81 H 1.1957 0.5238 -0.0678 0.048 Uiso 1 1 calc R U . . .
C58 C 0.8265(4) 0.1694(3) 0.49837(15) 0.0415(12) Uani 1 1 d . . . . .
H82 H 0.7748 0.1908 0.5157 0.050 Uiso 1 1 calc R U . . .
C129 C 1.3753(4) 0.3269(3) 0.41463(17) 0.0579(17) Uani 1 1 d . . . . .
H83 H 1.3616 0.2797 0.4302 0.069 Uiso 1 1 calc R U . . .
C45 C 0.8112(3) 0.2828(2) 0.19257(13) 0.0288(10) Uani 1 1 d . . . . .
C48 C 0.7268(4) 0.2695(3) 0.27674(16) 0.0434(13) Uani 1 1 d . . . . .
H86 H 0.6981 0.2653 0.3048 0.052 Uiso 1 1 calc R U . . .
C1 C 0.8615(3) 0.0551(2) 0.30942(13) 0.0251(9) Uani 1 1 d . . . . .
C27 C 1.0411(4) -0.1714(3) 0.2042(2) 0.0576(16) Uani 1 1 d . . . . .
H90 H 1.0863 -0.1836 0.2242 0.069 Uiso 1 1 calc R U . . .
C102 C 0.9865(3) 0.6137(3) 0.23771(13) 0.0316(10) Uani 1 1 d . . . . .
H92 H 1.0064 0.6584 0.2442 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9732(3) 0.1396(2) 0.26918(13) 0.0248(9) Uani 1 1 d . . . . .
C50 C 0.7389(3) 0.2361(3) 0.20598(15) 0.0366(11) Uani 1 1 d . . . . .
H98 H 0.7182 0.2098 0.1866 0.044 Uiso 1 1 calc R U . . .
C108 C 1.0313(3) 0.6732(3) 0.13597(15) 0.0399(12) Uani 1 1 d . . . . .
H100 H 1.0529 0.7163 0.1442 0.048 Uiso 1 1 calc R U . . .
C92 C 0.6984(4) -0.5640(3) 0.33357(15) 0.0401(12) Uani 1 1 d . . . . .
H101 H 0.7075 -0.6130 0.3356 0.048 Uiso 1 1 calc R U . . .
C124 C 1.2661(3) 0.3341(3) 0.31509(16) 0.0377(12) Uani 1 1 d . . . . .
H102 H 1.1978 0.3363 0.3235 0.045 Uiso 1 1 calc R U . . .
C66 C 1.1405(3) 0.1279(3) 0.36118(15) 0.0448(14) Uani 1 1 d . . . . .
H103 H 1.1470 0.1764 0.3539 0.054 Uiso 1 1 calc R U . . .
C55 C 0.7632(3) 0.2247(2) 0.38949(14) 0.0302(10) Uani 1 1 d . . . . .
H108 H 0.7083 0.1974 0.3877 0.036 Uiso 1 1 calc R U . . .
C74 C 1.2088(3) 0.5955(2) 0.23675(14) 0.0292(10) Uani 1 1 d . . . . .
C29 C 1.0484(3) 0.1556(2) 0.23437(14) 0.0294(10) Uani 1 1 d . . . . .
C91 C 0.6982(4) -0.5324(3) 0.37024(15) 0.0414(12) Uani 1 1 d . . . . .
H113 H 0.7071 -0.5601 0.3969 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6305(3) -0.0664(3) 0.23949(15) 0.0348(11) Uani 1 1 d . . . . .
H114 H 0.5789 -0.0978 0.2496 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9166(3) 0.1399(2) 0.15482(14) 0.0335(11) Uani 1 1 d . . . . .
H116 H 0.8632 0.1271 0.1760 0.040 Uiso 1 1 calc R U . . .
C84 C 0.5227(3) -0.3103(2) 0.32671(13) 0.0284(10) Uani 1 1 d . . . . .
C17 C 0.6946(4) -0.1767(3) 0.15597(15) 0.0413(12) Uani 1 1 d . . . . .
C61 C 1.1172(3) 0.0984(3) 0.40369(16) 0.0371(11) Uani 1 1 d . . . . .
C63 C 1.1207(5) -0.0150(4) 0.3809(3) 0.087(3) Uani 1 1 d . . . . .
H124 H 1.1123 -0.0634 0.3874 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7104(4) 0.2495(4) 0.04389(18) 0.0662(18) Uani 1 1 d . . . . .
H128 H 0.7157 0.2207 0.0225 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7236(3) -0.0278(2) 0.33453(14) 0.0304(10) Uani 1 1 d . . . . .
H130 H 0.6764 0.0065 0.3452 0.037 Uiso 1 1 calc R U . . .
C120 C 1.3411(4) 0.4119(3) 0.16952(18) 0.0576(16) Uani 1 1 d . . . . .
H131 H 1.3968 0.3997 0.1832 0.069 Uiso 1 1 calc R U . . .
C37 C 1.0509(4) 0.1320(3) 0.10889(16) 0.0467(13) Uani 1 1 d . . . . .
H132 H 1.1072 0.1125 0.0934 0.056 Uiso 1 1 calc R U . . .
C93 C 0.6855(3) -0.5234(3) 0.29432(15) 0.0376(11) Uani 1 1 d . . . . .
H135 H 0.6844 -0.5451 0.2699 0.045 Uiso 1 1 calc R U . . .
C115 C 1.1566(4) 0.5718(3) -0.01703(16) 0.0487(14) Uani 1 1 d . . . . .
H136 H 1.1706 0.6170 -0.0307 0.058 Uiso 1 1 calc R U . . .
C90 C 0.6846(3) -0.4598(3) 0.36704(15) 0.0391(12) Uani 1 1 d . . . . .
H137 H 0.6841 -0.4385 0.3917 0.047 Uiso 1 1 calc R U . . .
C75 C 1.1478(3) 0.5401(2) 0.24401(13) 0.0285(10) Uani 1 1 d . . . . .
C133 C 1.0438(4) 0.4256(3) 0.36579(15) 0.0443(13) Uani 1 1 d . . . . .
H139 H 1.0348 0.3775 0.3680 0.053 Uiso 1 1 calc R U . . .
C85 C 0.4715(3) -0.2432(3) 0.32183(14) 0.0324(11) Uani 1 1 d . . . . .
H140 H 0.4991 -0.1969 0.3145 0.039 Uiso 1 1 calc R U . . .
C80 C 0.4679(3) -0.3592(3) 0.22833(14) 0.0353(11) Uani 1 1 d . . . . .
H142 H 0.5070 -0.4037 0.2292 0.042 Uiso 1 1 calc R U . . .
C73 C 1.3027(3) 0.5889(2) 0.24766(14) 0.0291(10) Uani 1 1 d . . . . .
C109 C 0.9379(4) 0.6617(3) 0.12869(16) 0.0437(13) Uani 1 1 d . . . . .
H144 H 0.8831 0.6953 0.1313 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9073(4) -0.1348(3) 0.14368(18) 0.0508(14) Uani 1 1 d . . . . .
H145 H 0.8625 -0.1226 0.1234 0.061 Uiso 1 1 calc R U . . .
C30 C 1.1150(3) 0.1061(3) 0.21712(14) 0.0325(11) Uani 1 1 d . . . . .
H147 H 1.1156 0.0545 0.2250 0.039 Uiso 1 1 calc R U . . .
C98 C 0.7507(4) -0.2636(3) 0.44610(16) 0.0452(13) Uani 1 1 d . . . . .
H148 H 0.7716 -0.2512 0.4710 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9371(3) 0.2105(3) 0.13431(13) 0.0318(10) Uani 1 1 d . . . . .
C140 C 1.2279(6) 0.4462(4) 0.49056(18) 0.090(3) Uani 1 1 d . . . . .
H151 H 1.2875 0.4518 0.4760 0.108 Uiso 1 1 calc R U . . .
C117 C 1.1750(3) 0.4502(3) 0.12898(14) 0.0349(11) Uani 1 1 d . . . . .
C99 C 0.6567(4) -0.2672(3) 0.44266(16) 0.0501(14) Uani 1 1 d . . . . .
H154 H 0.6139 -0.2576 0.4655 0.060 Uiso 1 1 calc R U . . .
C33 C 1.0745(3) 0.2246(2) 0.21380(14) 0.0312(10) Uani 1 1 d . . . . .
H155 H 1.0410 0.2696 0.2186 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9457(3) -0.1838(3) 0.21637(18) 0.0449(13) Uani 1 1 d . . . . .
H157 H 0.9268 -0.2045 0.2444 0.054 Uiso 1 1 calc R U . . .
C138 C 1.1164(4) 0.4465(3) 0.38617(15) 0.0414(12) Uani 1 1 d . . . . .
C116 C 1.1203(4) 0.5611(3) 0.02642(15) 0.0446(13) Uani 1 1 d . . . . .
H161 H 1.1096 0.5992 0.0416 0.053 Uiso 1 1 calc R U . . .
C49 C 0.6984(4) 0.2291(3) 0.24794(16) 0.0429(13) Uani 1 1 d . . . . .
H162 H 0.6517 0.1970 0.2569 0.051 Uiso 1 1 calc R U . . .
C136 C 1.0713(7) 0.5672(3) 0.3577(2) 0.084(3) Uani 1 1 d . . . . .
H166 H 1.0810 0.6153 0.3546 0.101 Uiso 1 1 calc R U . . .
C77 C 1.2789(3) 0.4627(2) 0.27370(14) 0.0324(11) Uani 1 1 d . . . . .
C72 C 1.1249(3) 0.0999(2) 0.53230(14) 0.0325(11) Uani 1 1 d . . . . .
H176 H 1.0620 0.1141 0.5390 0.039 Uiso 1 1 calc R U . . .
C76 C 1.1863(3) 0.4757(2) 0.26206(14) 0.0288(10) Uani 1 1 d . . . . .
C15 C 0.6305(3) 0.0059(3) 0.24405(16) 0.0421(12) Uani 1 1 d . . . . .
H184 H 0.5792 0.0329 0.2584 0.050 Uiso 1 1 calc R U . . .
C64 C 1.1435(5) 0.0148(6) 0.3386(3) 0.093(3) Uani 1 1 d . . . . .
H187 H 1.1514 -0.0133 0.3169 0.112 Uiso 1 1 calc R U . . .
C32 C 1.1549(3) 0.2169(3) 0.18426(15) 0.0376(12) Uani 1 1 d . . . . .
H191 H 1.1871 0.2555 0.1656 0.045 Uiso 1 1 calc R U . . .
C94 C 0.6739(3) -0.4501(2) 0.29055(14) 0.0326(11) Uani 1 1 d . . . . .
H193 H 0.6677 -0.4228 0.2635 0.039 Uiso 1 1 calc R U . . .
C78 C 1.3329(3) 0.5215(2) 0.26638(14) 0.0302(10) Uani 1 1 d . . . . .
C125 C 1.3291(4) 0.2748(3) 0.32484(18) 0.0488(14) Uani 1 1 d . . . . .
H197 H 1.3126 0.2287 0.3412 0.059 Uiso 1 1 calc R U . . .
C100 C 0.6226(3) -0.2850(3) 0.40595(15) 0.0399(12) Uani 1 1 d . . . . .
H200 H 0.5578 -0.2864 0.4038 0.048 Uiso 1 1 calc R U . . .
C121 C 1.3405(4) 0.4623(4) 0.13168(19) 0.0637(18) Uani 1 1 d . . . . .
H206 H 1.3962 0.4832 0.1201 0.076 Uiso 1 1 calc R U . . .
C83 C 0.3395(3) -0.2781(2) 0.23249(14) 0.0333(11) Uani 1 1 d . . . . .
H207 H 0.2747 -0.2572 0.2364 0.040 Uiso 1 1 calc R U . . .
C62 C 1.1102(4) 0.0250(3) 0.4137(2) 0.0538(15) Uani 1 1 d . . . . .
H209 H 1.0985 0.0036 0.4422 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6321(4) 0.2947(4) 0.04775(19) 0.0595(16) Uani 1 1 d . . . . .
H215 H 0.5845 0.2960 0.0290 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6909(4) -0.2421(3) 0.14288(16) 0.0472(14) Uani 1 1 d . . . . .
H221 H 0.7213 -0.2819 0.1581 0.057 Uiso 1 1 calc R U . . .
C135 C 0.9999(7) 0.5451(4) 0.33895(19) 0.092(3) Uani 1 1 d . . . . .
H222 H 0.9602 0.5787 0.3234 0.111 Uiso 1 1 calc R U . . .
C25 C 1.0023(5) -0.1234(3) 0.1322(2) 0.0643(18) Uani 1 1 d . . . . .
H226 H 1.0212 -0.1038 0.1039 0.077 Uiso 1 1 calc R U . . .
C65 C 1.1541(4) 0.0840(5) 0.3292(2) 0.079(2) Uani 1 1 d . . . . .
H228 H 1.1711 0.1038 0.3008 0.094 Uiso 1 1 calc R U . . .
C142 C 1.1186(8) 0.4627(4) 0.5508(2) 0.099(3) Uani 1 1 d . . . . .
H229 H 1.1039 0.4813 0.5764 0.119 Uiso 1 1 calc R U . . .
C36 C 0.9867(4) 0.0924(3) 0.13922(16) 0.0427(12) Uani 1 1 d . . . . .
H234 H 0.9910 0.0409 0.1480 0.051 Uiso 1 1 calc R U . . .
C113 C 1.1499(4) 0.4494(3) -0.01938(15) 0.0447(13) Uani 1 1 d . . . . .
H236 H 1.1602 0.4116 -0.0348 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0683(4) -0.1406(3) 0.1616(2) 0.070(2) Uani 1 1 d . . . . .
H237 H 1.1316 -0.1320 0.1536 0.084 Uiso 1 1 calc R U . . .
C134 C 0.9832(5) 0.4745(4) 0.34195(18) 0.0680(19) Uani 1 1 d . . . . .
H241 H 0.9336 0.4600 0.3286 0.082 Uiso 1 1 calc R U . . .
C31 C 1.1808(3) 0.1442(3) 0.18669(15) 0.0393(12) Uani 1 1 d . . . . .
H242 H 1.2342 0.1233 0.1700 0.047 Uiso 1 1 calc R U . . .
C128 C 1.3065(4) 0.3867(3) 0.40622(16) 0.0493(15) Uani 1 1 d . . . . .
C97 C 0.8153(4) -0.2781(3) 0.41270(16) 0.0420(13) Uani 1 1 d . . . . .
H244 H 0.8798 -0.2752 0.4149 0.050 Uiso 1 1 calc R U . . .
C144 C 1.0742(5) 0.4033(3) 0.49568(18) 0.0629(17) Uani 1 1 d . . . . .
H248 H 1.0287 0.3808 0.4842 0.075 Uiso 1 1 calc R U . . .
C86 C 0.3726(3) -0.2551(3) 0.32924(15) 0.0427(13) Uani 1 1 d . . . . .
H261 H 0.3204 -0.2186 0.3278 0.051 Uiso 1 1 calc R U . . .
C70 C 1.2741(4) 0.0482(3) 0.55565(17) 0.0455(13) Uani 1 1 d . . . . .
H263 H 1.3118 0.0284 0.5778 0.055 Uiso 1 1 calc R U . . .
C126 C 1.4217(4) 0.2937(3) 0.30721(19) 0.0553(16) Uani 1 1 d . . . . .
H265 H 1.4800 0.2630 0.3093 0.066 Uiso 1 1 calc R U . . .
C68 C 1.2561(3) 0.0868(3) 0.48011(16) 0.0452(13) Uani 1 1 d . . . . .
H266 H 1.2824 0.0934 0.4517 0.054 Uiso 1 1 calc R U . . .
C137 C 1.1306(5) 0.5182(3) 0.38169(17) 0.0608(17) Uani 1 1 d . . . . .
H268 H 1.1799 0.5335 0.3948 0.073 Uiso 1 1 calc R U . . .
C139 C 1.1606(5) 0.4127(3) 0.47353(17) 0.0529(15) Uani 1 1 d . . . . .
C143 C 1.0534(7) 0.4271(4) 0.5351(2) 0.088(3) Uani 1 1 d . . . . .
H286 H 0.9953 0.4188 0.5506 0.105 Uiso 1 1 calc R U . . .
C127 C 1.4148(4) 0.3645(3) 0.28702(17) 0.0465(14) Uani 1 1 d . . . . .
H289 H 1.4677 0.3915 0.2723 0.056 Uiso 1 1 calc R U . . .
O1 O 0.4412(4) 0.1601(3) 0.39452(16) 0.0898(16) Uani 1 1 d . . . . .
O2 O 0.5561(3) 0.0608(2) 0.40456(16) 0.0827(15) Uani 1 1 d . . . . .
O3 O 0.5695(3) 0.1416(3) 0.33719(17) 0.1010(19) Uani 1 1 d . . . . .
O4 O 0.1563(2) 0.7305(2) 0.31216(12) 0.0583(11) Uani 1 1 d . . . . .
O5 O -0.0120(2) 0.7503(2) 0.32459(13) 0.0563(10) Uani 1 1 d . . . . .
O6 O 0.0873(3) 0.8501(2) 0.30805(17) 0.0811(15) Uani 1 1 d . . . . .
F3 F 0.77992(17) 0.08368(13) 0.37310(7) 0.0314(6) Uani 1 1 d . . . . .
F1 F 0.94919(17) 0.03242(13) 0.24593(8) 0.0320(6) Uani 1 1 d . . . . .
F2 F 0.99241(17) 0.24311(13) 0.29719(8) 0.0325(6) Uani 1 1 d . . . . .
F4 F 1.17634(16) 0.65899(13) 0.21674(8) 0.0339(6) Uani 1 1 d . . . . .
F5 F 1.13053(16) 0.41991(13) 0.26844(8) 0.0340(6) Uani 1 1 d . . . . .
F6 F 1.42258(16) 0.51242(14) 0.27862(8) 0.0380(7) Uani 1 1 d . . . . .
F7 F 0.4784(3) 0.0059(3) 0.33502(15) 0.1059(15) Uani 1 1 d . . . . .
F8 F 0.3641(3) 0.0315(3) 0.37949(14) 0.0979(14) Uani 1 1 d . . . . .
F9 F 0.3872(3) 0.1002(3) 0.31832(14) 0.1131(17) Uani 1 1 d . . . . .
F10 F 0.0853(3) 0.7106(2) 0.40422(11) 0.0984(14) Uani 1 1 d . . . . .
F11 F 0.1748(2) 0.7981(2) 0.38897(11) 0.0752(11) Uani 1 1 d . . . . .
F12 F 0.0248(3) 0.8155(2) 0.39967(15) 0.1054(16) Uani 1 1 d . . . . .
P1 P 0.75436(8) -0.17050(6) 0.20322(4) 0.0310(3) Uani 1 1 d . . . . .
P5 P 1.06485(8) 0.47649(7) 0.10421(4) 0.0313(3) Uani 1 1 d . . . . .
P2 P 0.86815(8) 0.29085(7) 0.13870(4) 0.0306(3) Uani 1 1 d . . . . .
P3 P 1.09550(8) 0.15217(6) 0.44542(4) 0.0275(3) Uani 1 1 d . . . . .
P6 P 1.18376(10) 0.38163(7) 0.42167(4) 0.0399(3) Uani 1 1 d . . . . .
P4 P 0.64887(8) -0.32369(6) 0.32304(4) 0.0259(2) Uani 1 1 d . . . . .
S1 S 0.50862(12) 0.11261(9) 0.37482(6) 0.0694(5) Uani 1 1 d . . . . .
S2 S 0.07896(9) 0.77634(7) 0.32469(5) 0.0454(3) Uani 1 1 d . . . . .
Fe3 Fe 0.86287(4) 0.20036(3) 0.43358(2) 0.02864(14) Uani 1 1 d . . . . .
Fe1 Fe 0.74014(4) -0.05194(3) 0.27350(2) 0.02692(14) Uani 1 1 d . . . . .
Fe5 Fe 0.98523(4) 0.58717(4) 0.17768(2) 0.02965(15) Uani 1 1 d . . . . .
Fe4 Fe 0.43278(4) -0.30303(4) 0.27900(2) 0.03076(15) Uani 1 1 d . . . . .
Fe2 Fe 1.04614(5) 0.16467(4) 0.16842(2) 0.03114(15) Uani 1 1 d . . . . .
Fe6 Fe 1.36866(5) 0.35935(4) 0.35052(2) 0.0447(2) Uani 1 1 d . . . . .
Au3 Au 1.13793(2) 0.26739(2) 0.42899(2) 0.03234(5) Uani 1 1 d . . . . .
Au1 Au 0.71139(2) -0.25403(2) 0.26178(2) 0.02874(5) Uani 1 1 d . . . . .
Au2A Au 0.95640(16) 0.38930(11) 0.12128(5) 0.0255(2) Uani 0.786(15) 1 d . . P .
.
Au2B Au 0.9767(10) 0.3811(4) 0.1225(2) 0.0389(11) Uani 0.214(15) 1 d . . P . .
C147 C 0.5741(5) 0.5046(4) 0.1598(3) 0.054(2) Uani 0.797(7) 1 d . . P A 1
O7 O 0.7499(2) 0.4742(2) 0.15580(12) 0.0476(9) Uani 0.797(7) 1 d . . P A 1
O8 O 0.6896(2) 0.5837(2) 0.18233(11) 0.0458(9) Uani 0.797(7) 1 d . . P A 1
O9 O 0.6960(6) 0.5748(5) 0.1068(2) 0.065(2) Uani 0.797(7) 1 d . . P A 1
F13 F 0.5623(3) 0.4570(3) 0.1344(2) 0.0722(17) Uani 0.797(7) 1 d . . P A 1
F14 F 0.5591(3) 0.4750(3) 0.19900(16) 0.0982(15) Uani 0.797(7) 1 d . . P A 1
F15 F 0.5077(3) 0.5595(3) 0.1508(2) 0.083(2) Uani 0.797(7) 1 d . . P A 1
S3 S 0.68996(16) 0.53755(12) 0.15068(8) 0.0372(6) Uani 0.797(7) 1 d . . P A 1
C148 C 0.6179(19) 0.5534(17) 0.1178(10) 0.053(9) Uani 0.203(7) 1 d . . P A 2
O914 O 0.5591(3) 0.4750(3) 0.19900(16) 0.0982(15) Uani 0.203(7) 1 d . . P A 2
O997 O 0.7499(2) 0.4742(2) 0.15580(12) 0.0476(9) Uani 0.203(7) 1 d . . P A 2
O998 O 0.6896(2) 0.5837(2) 0.18233(11) 0.0458(9) Uani 0.203(7) 1 d . . P A 2
F16 F 0.5444(14) 0.6006(13) 0.1222(7) 0.089(8) Uani 0.203(7) 1 d . . P A 2
F17 F 0.5885(15) 0.4987(13) 0.0990(8) 0.082(8) Uani 0.203(7) 1 d . . P A 2
F18 F 0.675(2) 0.588(2) 0.0903(9) 0.083(10) Uani 0.203(7) 1 d . . P A 2
S4 S 0.6571(9) 0.5156(7) 0.1659(4) 0.070(3) Uani 0.203(7) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C40 C41 1.385(7) . ?
C40 C39 1.394(7) . ?
C145 F8 1.330(7) . ?
C145 F7 1.331(8) . ?
C145 F9 1.344(7) . ?
C145 S1 1.836(8) . ?
C146 F10 1.319(7) . ?
C146 F12 1.334(7) . ?
C146 F11 1.334(6) . ?
C146 S2 1.814(7) . ?
C130 C129 1.413(7) . ?
C130 C131 1.429(9) . ?
C130 Fe6 2.051(5) . ?
C131 C132 1.400(9) . ?
C131 Fe6 2.051(6) . ?
C132 C128 1.444(7) . ?
C132 Fe6 2.016(6) . ?
C22 C17 1.372(8) . ?
C22 C21 1.407(8) . ?
C21 C20 1.380(10) . ?
C19 C20 1.345(10) . ?
C19 C18 1.382(8) . ?
C81 C82 1.399(7) . ?
C81 C80 1.419(7) . ?
C81 Fe4 2.067(5) . ?
C141 C140 1.364(10) . ?
C141 C142 1.384(12) . ?
C39 C44 1.366(7) . ?
C39 P2 1.815(5) . ?
C13 C14 1.408(7) . ?
C13 C12 1.448(6) . ?
C13 Fe1 2.046(4) . ?
C5 C6 1.378(6) . ?
C5 C4 1.395(6) . ?
C5 C51 1.480(6) . ?
C67 C68 1.375(6) . ?
C67 C72 1.397(6) . ?
C67 P3 1.806(4) . ?
C12 C16 1.434(6) . ?
C12 P1 1.780(5) . ?
C12 Fe1 2.041(5) . ?
C7 C11 1.423(6) . ?
C7 C8 1.436(6) . ?
C7 C1 1.472(6) . ?
C7 Fe1 2.039(4) . ?
C2 F1 1.352(5) . ?
C2 C1 1.388(6) . ?
C2 C3 1.390(6) . ?
C53 C54 1.411(7) . ?
C53 C52 1.428(6) . ?
C53 Fe3 2.041(5) . ?
C59 C58 1.412(7) . ?
C59 C60 1.418(6) . ?
C59 Fe3 2.046(5) . ?
C11 C10 1.417(6) . ?
C11 Fe1 2.060(4) . ?
C110 C109 1.404(7) . ?
C110 C106 1.446(6) . ?
C110 Fe5 2.027(5) . ?
C119 C120 1.350(7) . ?
C119 C118 1.383(7) . ?
C56 C60 1.422(6) . ?
C56 C57 1.429(6) . ?
C56 P3 1.795(4) . ?
C56 Fe3 2.017(4) . ?
C23 C28 1.380(7) . ?
C23 C24 1.394(7) . ?
C23 P1 1.821(5) . ?
C89 C94 1.381(6) . ?
C89 C90 1.396(6) . ?
C89 P4 1.799(4) . ?
C46 C45 1.388(6) . ?
C46 C47 1.395(6) . ?
C6 F3 1.342(4) . ?
C6 C1 1.391(6) . ?
C43 C42 1.367(8) . ?
C43 C44 1.406(7) . ?
C118 C117 1.382(6) . ?
C82 C83 1.424(6) . ?
C82 Fe4 2.048(5) . ?
C95 C100 1.384(6) . ?
C95 C96 1.386(6) . ?
C95 P4 1.824(4) . ?
C106 C107 1.435(6) . ?
C106 P5 1.768(5) . ?
C106 Fe5 2.026(4) . ?
C38 C37 1.397(7) . ?
C38 C34 1.432(6) . ?
C38 Fe2 2.037(4) . ?
C122 C121 1.373(7) . ?
C122 C117 1.383(6) . ?
C9 C8 1.416(6) . ?
C9 C10 1.422(6) . ?
C9 Fe1 2.054(4) . ?
C111 C112 1.366(7) . ?
C111 C116 1.384(6) . ?
C111 P5 1.820(4) . ?
C71 C70 1.367(7) . ?
C71 C72 1.381(6) . ?
C101 C102 1.424(6) . ?
C101 C105 1.426(6) . ?
C101 C75 1.491(6) . ?
C101 Fe5 2.044(4) . ?
C60 Fe3 2.037(4) . ?
C112 C113 1.387(6) . ?
C107 C108 1.399(7) . ?
C107 Fe5 2.019(4) . ?
C54 C55 1.430(6) . ?
C54 Fe3 2.058(5) . ?
C57 C58 1.408(7) . ?
C57 Fe3 2.030(4) . ?
C47 C48 1.388(7) . ?
C51 C52 1.422(6) . ?
C51 C55 1.437(6) . ?
C51 Fe3 2.061(4) . ?
C79 C83 1.419(6) . ?
C79 C80 1.439(6) . ?
C79 C73 1.488(6) 1_445 ?
C79 Fe4 2.054(4) . ?
C123 C124 1.426(6) . ?
C123 C127 1.435(7) . ?
C123 C77 1.483(6) . ?
C123 Fe6 2.036(5) . ?
C52 Fe3 2.046(4) . ?
C105 C104 1.414(6) . ?
C105 Fe5 2.041(4) . ?
C10 Fe1 2.068(4) . ?
C96 C97 1.387(6) . ?
C103 C102 1.408(6) . ?
C103 C104 1.417(7) . ?
C103 Fe5 2.030(5) . ?
C14 C15 1.404(6) . ?
C14 Fe1 2.034(4) . ?
C88 C87 1.427(7) . ?
C88 C84 1.432(6) . ?
C88 Fe4 2.048(4) . ?
C69 C70 1.374(7) . ?
C69 C68 1.382(7) . ?
C4 F2 1.359(5) . ?
C4 C3 1.383(6) . ?
C87 C86 1.392(7) . ?
C87 Fe4 2.033(4) . ?
C104 Fe5 2.052(4) . ?
C114 C115 1.349(7) . ?
C114 C113 1.375(7) . ?
C58 Fe3 2.055(5) . ?
C129 C128 1.456(8) . ?
C129 Fe6 2.017(5) . ?
C45 C50 1.402(6) . ?
C45 P2 1.797(4) . ?
C48 C49 1.385(7) . ?
C27 C28 1.400(7) . ?
C27 C26 1.403(9) . ?
C102 Fe5 2.032(4) . ?
C3 C29 1.468(6) . ?
C50 C49 1.379(6) . ?
C108 C109 1.403(7) . ?
C108 Fe5 2.041(5) . ?
C92 C93 1.367(6) . ?
C92 C91 1.384(7) . ?
C124 C125 1.406(7) . ?
C124 Fe6 2.038(5) . ?
C66 C61 1.383(7) . ?
C66 C65 1.402(8) . ?
C55 Fe3 2.044(4) . ?
C74 F4 1.345(5) . ?
C74 C75 1.396(6) . ?
C74 C73 1.396(6) . ?
C29 C30 1.425(6) . ?
C29 C33 1.433(6) . ?
C29 Fe2 2.053(4) . ?
C91 C90 1.380(7) . ?
C16 C15 1.415(7) . ?
C16 Fe1 2.022(4) . ?
C35 C36 1.408(7) . ?
C35 C34 1.440(6) . ?
C35 Fe2 2.029(5) . ?
C84 C85 1.424(6) . ?
C84 P4 1.785(4) . ?
C84 Fe4 2.034(4) . ?
C17 C18 1.387(7) . ?
C17 P1 1.797(5) . ?
C61 C62 1.400(7) . ?
C61 P3 1.786(5) . ?
C63 C62 1.371(8) . ?
C63 C64 1.378(11) . ?
C41 C42 1.366(8) . ?
C8 Fe1 2.032(4) . ?
C120 C121 1.406(8) . ?
C37 C36 1.422(7) . ?
C37 Fe2 2.059(5) . ?
C93 C94 1.389(6) . ?
C115 C116 1.403(7) . ?
C75 C76 1.369(6) . ?
C133 C138 1.375(7) . ?
C133 C134 1.396(7) . ?
C85 C86 1.429(6) . ?
C85 Fe4 2.036(5) . ?
C80 Fe4 2.067(5) . ?
C73 C78 1.385(6) . ?
C73 C79 1.487(6) 1_665 ?
C109 Fe5 2.047(5) . ?
C24 C25 1.388(8) . ?
C30 C31 1.425(6) . ?
C30 Fe2 2.026(4) . ?
C98 C99 1.355(7) . ?
C98 C97 1.380(7) . ?
C34 P2 1.780(5) . ?
C34 Fe2 2.026(4) . ?
C140 C139 1.378(8) . ?
C117 P5 1.809(5) . ?
C99 C100 1.389(7) . ?
C33 C32 1.419(6) . ?
C33 Fe2 2.051(5) . ?
C138 C137 1.386(7) . ?
C138 P6 1.808(5) . ?
C136 C135 1.341(11) . ?
C136 C137 1.388(9) . ?
C77 C78 1.385(6) . ?
C77 C76 1.389(6) . ?
C76 F5 1.354(5) . ?
C15 Fe1 2.043(5) . ?
C64 C65 1.327(11) . ?
C32 C31 1.406(7) . ?
C32 Fe2 2.037(5) . ?
C78 F6 1.353(5) . ?
C125 C126 1.428(7) . ?
C125 Fe6 2.056(6) . ?
C83 Fe4 2.035(4) . ?
C135 C134 1.378(10) . ?
C25 C26 1.360(9) . ?
C142 C143 1.360(11) . ?
C36 Fe2 2.046(5) . ?
C31 Fe2 2.036(5) . ?
C128 P6 1.770(6) . ?
C128 Fe6 2.016(6) . ?
C144 C139 1.363(8) . ?
C144 C143 1.386(8) . ?
C86 Fe4 2.042(5) . ?
C126 C127 1.401(7) . ?
C126 Fe6 2.056(6) . ?
C139 P6 1.818(6) . ?
C127 Fe6 2.031(5) . ?
O1 S1 1.440(5) . ?
O2 S1 1.423(4) . ?
O3 S1 1.458(5) . ?
O4 S2 1.423(4) . ?
O5 S2 1.417(3) . ?
O6 S2 1.435(4) . ?
P1 Au1 2.3036(11) . ?
P5 Au2B 2.258(7) . ?
P5 Au2A 2.3200(18) . ?
P2 Au2A 2.3052(18) . ?
P2 Au2B 2.363(8) . ?
P3 Au3 2.2963(11) . ?
P6 Au3 2.2990(13) . ?
P4 Au1 2.3038(11) . ?
C147 F14 1.277(8) . ?
C147 F13 1.332(8) . ?
C147 F15 1.371(9) . ?
C147 S3 1.785(7) . ?
O7 S3 1.426(4) . ?
O8 S3 1.433(4) . ?
O9 S3 1.443(8) . ?
C148 F18 1.26(4) . ?
C148 F16 1.34(3) . ?
C148 F17 1.39(3) . ?
C148 S4 1.69(3) . ?
O914 S4 1.804(15) . ?
O997 S4 1.523(11) . ?
O998 S4 1.590(14) . ?

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
C41 C40 C39 119.5(6) . . ?
F8 C145 F7 106.0(6) . . ?
F8 C145 F9 107.8(5) . . ?
F7 C145 F9 108.1(6) . . ?
F8 C145 S1 112.1(5) . . ?
F7 C145 S1 112.0(5) . . ?
F9 C145 S1 110.6(5) . . ?
F10 C146 F12 105.7(5) . . ?
F10 C146 F11 107.8(6) . . ?
F12 C146 F11 106.3(5) . . ?
F10 C146 S2 112.2(4) . . ?
F12 C146 S2 111.7(5) . . ?
F11 C146 S2 112.7(4) . . ?
C129 C130 C131 108.0(6) . . ?
C129 C130 Fe6 68.4(3) . . ?
C131 C130 Fe6 69.6(3) . . ?
C132 C131 C130 109.1(5) . . ?
C132 C131 Fe6 68.5(3) . . ?
C130 C131 Fe6 69.6(4) . . ?
C131 C132 C128 108.4(6) . . ?
C131 C132 Fe6 71.2(4) . . ?
C128 C132 Fe6 69.0(3) . . ?
C17 C22 C21 119.8(6) . . ?
C20 C21 C22 119.5(7) . . ?
C20 C19 C18 120.2(7) . . ?
C19 C20 C21 120.7(6) . . ?
C82 C81 C80 109.7(4) . . ?
C82 C81 Fe4 69.4(3) . . ?
C80 C81 Fe4 69.9(3) . . ?
C140 C141 C142 120.3(8) . . ?
C44 C39 C40 119.2(5) . . ?
C44 C39 P2 119.6(4) . . ?
C40 C39 P2 121.2(4) . . ?
C14 C13 C12 107.5(4) . . ?
C14 C13 Fe1 69.3(3) . . ?
C12 C13 Fe1 69.1(2) . . ?
C6 C5 C4 114.7(4) . . ?
C6 C5 C51 122.7(4) . . ?
C4 C5 C51 122.6(4) . . ?
C68 C67 C72 119.4(4) . . ?
C68 C67 P3 118.6(4) . . ?
C72 C67 P3 121.9(3) . . ?
C16 C12 C13 106.8(4) . . ?
C16 C12 P1 126.0(3) . . ?
C13 C12 P1 127.2(4) . . ?
C16 C12 Fe1 68.6(3) . . ?
C13 C12 Fe1 69.4(3) . . ?
P1 C12 Fe1 125.4(2) . . ?
C11 C7 C8 107.7(4) . . ?
C11 C7 C1 125.7(4) . . ?
C8 C7 C1 126.5(4) . . ?
C11 C7 Fe1 70.5(3) . . ?
C8 C7 Fe1 69.1(2) . . ?
C1 C7 Fe1 128.4(3) . . ?
F1 C2 C1 117.1(4) . . ?
F1 C2 C3 117.6(4) . . ?
C1 C2 C3 125.3(4) . . ?
C54 C53 C52 109.0(4) . . ?
C54 C53 Fe3 70.5(3) . . ?
C52 C53 Fe3 69.7(3) . . ?
C58 C59 C60 108.8(4) . . ?
C58 C59 Fe3 70.2(3) . . ?
C60 C59 Fe3 69.4(2) . . ?
C10 C11 C7 108.3(4) . . ?
C10 C11 Fe1 70.2(3) . . ?
C7 C11 Fe1 68.9(2) . . ?
C109 C110 C106 108.1(4) . . ?
C109 C110 Fe5 70.6(3) . . ?
C106 C110 Fe5 69.1(2) . . ?
C120 C119 C118 120.4(5) . . ?
C60 C56 C57 107.8(4) . . ?
C60 C56 P3 126.9(4) . . ?
C57 C56 P3 125.3(3) . . ?
C60 C56 Fe3 70.3(2) . . ?
C57 C56 Fe3 69.8(2) . . ?
P3 C56 Fe3 125.9(2) . . ?
C28 C23 C24 121.3(5) . . ?
C28 C23 P1 119.1(4) . . ?
C24 C23 P1 119.3(4) . . ?
C94 C89 C90 119.3(4) . . ?
C94 C89 P4 120.2(3) . . ?
C90 C89 P4 120.5(4) . . ?
C45 C46 C47 120.6(4) . . ?
F3 C6 C5 117.1(4) . . ?
F3 C6 C1 118.0(4) . . ?
C5 C6 C1 124.9(4) . . ?
C42 C43 C44 118.4(6) . . ?
C117 C118 C119 120.7(5) . . ?
C81 C82 C83 107.9(4) . . ?
C81 C82 Fe4 70.9(3) . . ?
C83 C82 Fe4 69.1(2) . . ?
C100 C95 C96 120.2(4) . . ?
C100 C95 P4 121.4(3) . . ?
C96 C95 P4 118.3(3) . . ?
C107 C106 C110 105.6(4) . . ?
C107 C106 P5 129.1(4) . . ?
C110 C106 P5 125.1(4) . . ?
C107 C106 Fe5 69.0(3) . . ?
C110 C106 Fe5 69.1(3) . . ?
P5 C106 Fe5 130.2(2) . . ?
C37 C38 C34 109.0(4) . . ?
C37 C38 Fe2 70.9(3) . . ?
C34 C38 Fe2 68.9(2) . . ?
C121 C122 C117 119.9(5) . . ?
C8 C9 C10 108.6(4) . . ?
C8 C9 Fe1 68.9(2) . . ?
C10 C9 Fe1 70.3(2) . . ?
C112 C111 C116 119.7(4) . . ?
C112 C111 P5 119.8(4) . . ?
C116 C111 P5 120.4(4) . . ?
C70 C71 C72 121.2(5) . . ?
C102 C101 C105 107.1(4) . . ?
C102 C101 C75 126.6(4) . . ?
C105 C101 C75 126.0(4) . . ?
C102 C101 Fe5 69.1(2) . . ?
C105 C101 Fe5 69.4(2) . . ?
C75 C101 Fe5 131.2(3) . . ?
C59 C60 C56 107.3(4) . . ?
C59 C60 Fe3 70.0(3) . . ?
C56 C60 Fe3 68.7(2) . . ?
C111 C112 C113 120.3(5) . . ?
C108 C107 C106 109.2(4) . . ?
C108 C107 Fe5 70.7(3) . . ?
C106 C107 Fe5 69.5(2) . . ?
C53 C54 C55 107.6(4) . . ?
C53 C54 Fe3 69.2(3) . . ?
C55 C54 Fe3 69.1(2) . . ?
C58 C57 C56 108.0(4) . . ?
C58 C57 Fe3 70.8(3) . . ?
C56 C57 Fe3 68.8(2) . . ?
C48 C47 C46 119.4(5) . . ?
C52 C51 C55 107.6(4) . . ?
C52 C51 C5 126.6(4) . . ?
C55 C51 C5 125.7(4) . . ?
C52 C51 Fe3 69.2(2) . . ?
C55 C51 Fe3 68.9(2) . . ?
C5 C51 Fe3 129.8(3) . . ?
C83 C79 C80 108.2(4) . . ?
C83 C79 C73 126.7(4) . 1_445 ?
C80 C79 C73 125.0(4) . 1_445 ?
C83 C79 Fe4 68.9(3) . . ?
C80 C79 Fe4 70.0(2) . . ?
C73 C79 Fe4 128.0(3) 1_445 . ?
C124 C123 C127 106.4(4) . . ?
C124 C123 C77 127.0(4) . . ?
C127 C123 C77 126.6(4) . . ?
C124 C123 Fe6 69.6(3) . . ?
C127 C123 Fe6 69.2(3) . . ?
C77 C123 Fe6 127.2(4) . . ?
C51 C52 C53 107.8(4) . . ?
C51 C52 Fe3 70.3(2) . . ?
C53 C52 Fe3 69.4(2) . . ?
C104 C105 C101 108.4(4) . . ?
C104 C105 Fe5 70.2(3) . . ?
C101 C105 Fe5 69.7(3) . . ?
C11 C10 C9 107.9(4) . . ?
C11 C10 Fe1 69.6(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
C95 C96 C97 119.9(5) . . ?
C102 C103 C104 108.4(4) . . ?
C102 C103 Fe5 69.8(3) . . ?
C104 C103 Fe5 70.5(3) . . ?
C15 C14 C13 109.2(4) . . ?
C15 C14 Fe1 70.2(3) . . ?
C13 C14 Fe1 70.3(3) . . ?
C87 C88 C84 106.4(4) . . ?
C87 C88 Fe4 69.0(3) . . ?
C84 C88 Fe4 68.9(2) . . ?
C70 C69 C68 120.9(5) . . ?
F2 C4 C3 116.9(4) . . ?
F2 C4 C5 117.3(4) . . ?
C3 C4 C5 125.8(4) . . ?
C86 C87 C88 110.0(4) . . ?
C86 C87 Fe4 70.4(3) . . ?
C88 C87 Fe4 70.1(2) . . ?
C39 C44 C43 121.2(5) . . ?
C105 C104 C103 107.7(4) . . ?
C105 C104 Fe5 69.4(2) . . ?
C103 C104 Fe5 68.9(3) . . ?
C115 C114 C113 120.6(4) . . ?
C57 C58 C59 108.0(4) . . ?
C57 C58 Fe3 68.9(3) . . ?
C59 C58 Fe3 69.5(3) . . ?
C130 C129 C128 108.2(5) . . ?
C130 C129 Fe6 71.0(3) . . ?
C128 C129 Fe6 68.8(3) . . ?
C46 C45 C50 119.2(4) . . ?
C46 C45 P2 119.6(3) . . ?
C50 C45 P2 121.1(4) . . ?
C49 C48 C47 120.3(5) . . ?
C2 C1 C6 115.1(4) . . ?
C2 C1 C7 123.3(4) . . ?
C6 C1 C7 121.6(4) . . ?
C28 C27 C26 119.9(6) . . ?
C103 C102 C101 108.4(4) . . ?
C103 C102 Fe5 69.7(3) . . ?
C101 C102 Fe5 70.0(3) . . ?
C4 C3 C2 114.2(4) . . ?
C4 C3 C29 123.7(4) . . ?
C2 C3 C29 121.8(4) . . ?
C49 C50 C45 120.1(5) . . ?
C107 C108 C109 108.1(5) . . ?
C107 C108 Fe5 69.0(3) . . ?
C109 C108 Fe5 70.1(3) . . ?
C93 C92 C91 120.2(5) . . ?
C125 C124 C123 108.9(4) . . ?
C125 C124 Fe6 70.6(3) . . ?
C123 C124 Fe6 69.4(3) . . ?
C61 C66 C65 119.5(6) . . ?
C54 C55 C51 108.1(4) . . ?
C54 C55 Fe3 70.1(3) . . ?
C51 C55 Fe3 70.2(2) . . ?
F4 C74 C75 118.2(4) . . ?
F4 C74 C73 117.6(4) . . ?
C75 C74 C73 124.2(4) . . ?
C30 C29 C33 106.4(4) . . ?
C30 C29 C3 126.8(4) . . ?
C33 C29 C3 126.6(4) . . ?
C30 C29 Fe2 68.5(2) . . ?
C33 C29 Fe2 69.5(2) . . ?
C3 C29 Fe2 130.8(3) . . ?
C90 C91 C92 119.7(4) . . ?
C15 C16 C12 108.1(4) . . ?
C15 C16 Fe1 70.5(3) . . ?
C12 C16 Fe1 70.1(3) . . ?
C36 C35 C34 108.1(4) . . ?
C36 C35 Fe2 70.4(3) . . ?
C34 C35 Fe2 69.1(3) . . ?
C85 C84 C88 108.1(4) . . ?
C85 C84 P4 125.2(3) . . ?
C88 C84 P4 126.6(4) . . ?
C85 C84 Fe4 69.6(2) . . ?
C88 C84 Fe4 70.0(2) . . ?
P4 C84 Fe4 128.7(2) . . ?
C22 C17 C18 119.0(5) . . ?
C22 C17 P1 121.5(4) . . ?
C18 C17 P1 119.5(4) . . ?
C66 C61 C62 118.7(5) . . ?
C66 C61 P3 121.3(4) . . ?
C62 C61 P3 120.0(4) . . ?
C62 C63 C64 121.4(7) . . ?
C42 C41 C40 120.5(6) . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 Fe1 69.6(2) . . ?
C119 C120 C121 119.4(5) . . ?
C38 C37 C36 108.1(5) . . ?
C38 C37 Fe2 69.2(3) . . ?
C36 C37 Fe2 69.3(3) . . ?
C92 C93 C94 120.6(5) . . ?
C114 C115 C116 120.1(5) . . ?
C91 C90 C89 120.3(5) . . ?
C76 C75 C74 115.7(4) . . ?
C76 C75 C101 122.5(4) . . ?
C74 C75 C101 121.8(4) . . ?
C138 C133 C134 121.9(6) . . ?
C84 C85 C86 107.9(4) . . ?
C84 C85 Fe4 69.4(3) . . ?
C86 C85 Fe4 69.7(3) . . ?
C81 C80 C79 106.3(5) . . ?
C81 C80 Fe4 69.9(3) . . ?
C79 C80 Fe4 69.1(3) . . ?
C78 C73 C74 114.6(4) . . ?
C78 C73 C79 123.0(4) . 1_665 ?
C74 C73 C79 122.3(4) . 1_665 ?
C108 C109 C110 109.0(5) . . ?
C108 C109 Fe5 69.7(3) . . ?
C110 C109 Fe5 69.1(3) . . ?
C25 C24 C23 118.9(6) . . ?
C29 C30 C31 108.7(4) . . ?
C29 C30 Fe2 70.6(2) . . ?
C31 C30 Fe2 69.8(3) . . ?
C99 C98 C97 120.0(5) . . ?
C38 C34 C35 106.4(4) . . ?
C38 C34 P2 125.5(4) . . ?
C35 C34 P2 127.9(3) . . ?
C38 C34 Fe2 69.8(3) . . ?
C35 C34 Fe2 69.3(3) . . ?
P2 C34 Fe2 129.8(2) . . ?
C141 C140 C139 120.1(8) . . ?
C118 C117 C122 119.1(4) . . ?
C118 C117 P5 120.3(4) . . ?
C122 C117 P5 120.5(4) . . ?
C98 C99 C100 121.8(5) . . ?
C32 C33 C29 108.7(4) . . ?
C32 C33 Fe2 69.2(3) . . ?
C29 C33 Fe2 69.6(3) . . ?
C23 C28 C27 118.8(5) . . ?
C133 C138 C137 118.4(5) . . ?
C133 C138 P6 119.8(4) . . ?
C137 C138 P6 121.5(4) . . ?
C111 C116 C115 119.3(5) . . ?
C50 C49 C48 120.3(5) . . ?
C135 C136 C137 120.0(6) . . ?
C78 C77 C76 114.9(4) . . ?
C78 C77 C123 122.6(4) . . ?
C76 C77 C123 122.5(4) . . ?
C71 C72 C67 119.4(4) . . ?
F5 C76 C75 117.7(4) . . ?
F5 C76 C77 117.2(4) . . ?
C75 C76 C77 125.0(4) . . ?
C14 C15 C16 108.3(4) . . ?
C14 C15 Fe1 69.5(3) . . ?
C16 C15 Fe1 68.8(3) . . ?
C65 C64 C63 119.5(7) . . ?
C31 C32 C33 108.1(4) . . ?
C31 C32 Fe2 69.8(3) . . ?
C33 C32 Fe2 70.2(3) . . ?
C89 C94 C93 119.8(4) . . ?
F6 C78 C77 117.4(4) . . ?
F6 C78 C73 117.1(4) . . ?
C77 C78 C73 125.5(4) . . ?
C124 C125 C126 107.9(4) . . ?
C124 C125 Fe6 69.2(3) . . ?
C126 C125 Fe6 69.7(3) . . ?
C95 C100 C99 118.4(4) . . ?
C122 C121 C120 120.4(5) . . ?
C79 C83 C82 107.8(4) . . ?
C79 C83 Fe4 70.4(3) . . ?
C82 C83 Fe4 70.1(3) . . ?
C63 C62 C61 119.3(6) . . ?
C41 C42 C43 121.1(6) . . ?
C19 C18 C17 120.8(6) . . ?
C136 C135 C134 122.4(7) . . ?
C26 C25 C24 121.0(6) . . ?
C64 C65 C66 121.5(7) . . ?
C143 C142 C141 119.9(7) . . ?
C35 C36 C37 108.4(4) . . ?
C35 C36 Fe2 69.1(3) . . ?
C37 C36 Fe2 70.2(3) . . ?
C114 C113 C112 119.7(5) . . ?
C25 C26 C27 120.1(5) . . ?
C135 C134 C133 117.2(7) . . ?
C32 C31 C30 108.1(4) . . ?
C32 C31 Fe2 69.9(3) . . ?
C30 C31 Fe2 69.1(3) . . ?
C132 C128 C129 106.4(5) . . ?
C132 C128 P6 130.3(5) . . ?
C129 C128 P6 123.2(4) . . ?
C132 C128 Fe6 69.0(3) . . ?
C129 C128 Fe6 68.9(3) . . ?
P6 C128 Fe6 123.6(3) . . ?
C98 C97 C96 119.7(4) . . ?
C139 C144 C143 120.7(7) . . ?
C87 C86 C85 107.6(5) . . ?
C87 C86 Fe4 69.7(3) . . ?
C85 C86 Fe4 69.3(3) . . ?
C71 C70 C69 119.0(5) . . ?
C127 C126 C125 107.9(5) . . ?
C127 C126 Fe6 69.0(3) . . ?
C125 C126 Fe6 69.7(3) . . ?
C67 C68 C69 119.9(5) . . ?
C138 C137 C136 120.1(6) . . ?
C144 C139 C140 119.5(6) . . ?
C144 C139 P6 118.9(5) . . ?
C140 C139 P6 121.5(5) . . ?
C142 C143 C144 119.5(8) . . ?
C126 C127 C123 108.9(4) . . ?
C126 C127 Fe6 70.9(3) . . ?
C123 C127 Fe6 69.5(3) . . ?
C12 P1 C17 105.5(2) . . ?
C12 P1 C23 104.1(2) . . ?
C17 P1 C23 107.0(2) . . ?
C12 P1 Au1 107.97(14) . . ?
C17 P1 Au1 113.16(16) . . ?
C23 P1 Au1 118.03(17) . . ?
C106 P5 C117 104.7(2) . . ?
C106 P5 C111 105.7(2) . . ?
C117 P5 C111 103.9(2) . . ?
C106 P5 Au2B 123.5(3) . . ?
C117 P5 Au2B 104.6(4) . . ?
C111 P5 Au2B 112.5(2) . . ?
C106 P5 Au2A 117.20(16) . . ?
C117 P5 Au2A 111.88(17) . . ?
C111 P5 Au2A 112.30(16) . . ?
Au2B P5 Au2A 7.9(3) . . ?
C34 P2 C45 107.6(2) . . ?
C34 P2 C39 104.1(2) . . ?
C45 P2 C39 105.7(2) . . ?
C34 P2 Au2A 112.64(17) . . ?
C45 P2 Au2A 112.63(16) . . ?
C39 P2 Au2A 113.52(16) . . ?
C34 P2 Au2B 105.3(4) . . ?
C45 P2 Au2B 114.1(2) . . ?
C39 P2 Au2B 119.1(3) . . ?
Au2A P2 Au2B 7.7(3) . . ?
C61 P3 C56 106.3(2) . . ?
C61 P3 C67 105.4(2) . . ?
C56 P3 C67 107.3(2) . . ?
C61 P3 Au3 117.18(17) . . ?
C56 P3 Au3 111.97(15) . . ?
C67 P3 Au3 108.11(15) . . ?
C128 P6 C138 110.0(2) . . ?
C128 P6 C139 107.8(3) . . ?
C138 P6 C139 102.6(3) . . ?
C128 P6 Au3 111.6(2) . . ?
C138 P6 Au3 115.30(18) . . ?
C139 P6 Au3 108.82(17) . . ?
C84 P4 C89 105.0(2) . . ?
C84 P4 C95 106.1(2) . . ?
C89 P4 C95 105.7(2) . . ?
C84 P4 Au1 109.35(14) . . ?
C89 P4 Au1 117.40(15) . . ?
C95 P4 Au1 112.51(14) . . ?
O2 S1 O1 114.8(3) . . ?
O2 S1 O3 113.7(3) . . ?
O1 S1 O3 118.6(3) . . ?
O2 S1 C145 102.9(3) . . ?
O1 S1 C145 101.8(3) . . ?
O3 S1 C145 101.8(3) . . ?
O5 S2 O4 115.1(2) . . ?
O5 S2 O6 116.0(2) . . ?
O4 S2 O6 115.3(3) . . ?
O5 S2 C146 103.2(3) . . ?
O4 S2 C146 102.7(3) . . ?
O6 S2 C146 101.5(3) . . ?
C56 Fe3 C57 41.36(17) . . ?
C56 Fe3 C60 41.05(17) . . ?
C57 Fe3 C60 69.00(19) . . ?
C56 Fe3 C53 125.39(19) . . ?
C57 Fe3 C53 107.23(19) . . ?
C60 Fe3 C53 163.13(19) . . ?
C56 Fe3 C55 158.23(19) . . ?
C57 Fe3 C55 158.28(18) . . ?
C60 Fe3 C55 121.41(18) . . ?
C53 Fe3 C55 68.28(19) . . ?
C56 Fe3 C59 68.52(18) . . ?
C57 Fe3 C59 68.1(2) . . ?
C60 Fe3 C59 40.63(18) . . ?
C53 Fe3 C59 154.7(2) . . ?
C55 Fe3 C59 106.42(19) . . ?
C56 Fe3 C52 109.37(17) . . ?
C57 Fe3 C52 122.75(19) . . ?
C60 Fe3 C52 126.29(18) . . ?
C53 Fe3 C52 40.89(17) . . ?
C55 Fe3 C52 68.68(18) . . ?
C59 Fe3 C52 162.4(2) . . ?
C56 Fe3 C58 68.63(18) . . ?
C57 Fe3 C58 40.31(18) . . ?
C60 Fe3 C58 68.4(2) . . ?
C53 Fe3 C58 120.1(2) . . ?
C55 Fe3 C58 122.05(19) . . ?
C59 Fe3 C58 40.3(2) . . ?
C52 Fe3 C58 156.8(2) . . ?
C56 Fe3 C54 160.36(19) . . ?
C57 Fe3 C54 122.09(19) . . ?
C60 Fe3 C54 155.83(19) . . ?
C53 Fe3 C54 40.26(19) . . ?
C55 Fe3 C54 40.82(18) . . ?
C59 Fe3 C54 119.60(19) . . ?
C52 Fe3 C54 68.53(18) . . ?
C58 Fe3 C54 105.21(19) . . ?
C56 Fe3 C51 123.39(17) . . ?
C57 Fe3 C51 159.07(18) . . ?
C60 Fe3 C51 109.01(18) . . ?
C53 Fe3 C51 68.29(18) . . ?
C55 Fe3 C51 40.97(17) . . ?
C59 Fe3 C51 124.9(2) . . ?
C52 Fe3 C51 40.53(17) . . ?
C58 Fe3 C51 160.0(2) . . ?
C54 Fe3 C51 68.58(17) . . ?
C16 Fe1 C8 123.46(18) . . ?
C16 Fe1 C14 68.62(19) . . ?
C8 Fe1 C14 114.70(19) . . ?
C16 Fe1 C7 160.52(19) . . ?
C8 Fe1 C7 41.32(17) . . ?
C14 Fe1 C7 104.47(18) . . ?
C16 Fe1 C12 41.34(18) . . ?
C8 Fe1 C12 163.66(17) . . ?
C14 Fe1 C12 68.84(19) . . ?
C7 Fe1 C12 154.99(17) . . ?
C16 Fe1 C15 40.7(2) . . ?
C8 Fe1 C15 103.1(2) . . ?
C14 Fe1 C15 40.30(18) . . ?
C7 Fe1 C15 122.5(2) . . ?
C12 Fe1 C15 68.8(2) . . ?
C16 Fe1 C13 69.31(18) . . ?
C8 Fe1 C13 150.21(18) . . ?
C14 Fe1 C13 40.37(18) . . ?
C7 Fe1 C13 117.96(17) . . ?
C12 Fe1 C13 41.49(17) . . ?
C15 Fe1 C13 68.2(2) . . ?
C16 Fe1 C9 107.90(18) . . ?
C8 Fe1 C9 40.55(18) . . ?
C14 Fe1 C9 149.9(2) . . ?
C7 Fe1 C9 68.41(17) . . ?
C12 Fe1 C9 129.40(18) . . ?
C15 Fe1 C9 117.3(2) . . ?
C13 Fe1 C9 168.76(19) . . ?
C16 Fe1 C11 157.45(19) . . ?
C8 Fe1 C11 68.69(18) . . ?
C14 Fe1 C11 126.62(18) . . ?
C7 Fe1 C11 40.63(17) . . ?
C12 Fe1 C11 123.20(19) . . ?
C15 Fe1 C11 161.5(2) . . ?
C13 Fe1 C11 110.30(18) . . ?
C9 Fe1 C11 67.84(18) . . ?
C16 Fe1 C10 122.23(19) . . ?
C8 Fe1 C10 68.40(19) . . ?
C14 Fe1 C10 165.86(19) . . ?
C7 Fe1 C10 68.20(17) . . ?
C12 Fe1 C10 112.37(19) . . ?
C15 Fe1 C10 153.84(19) . . ?
C13 Fe1 C10 131.17(19) . . ?
C9 Fe1 C10 40.38(18) . . ?
C11 Fe1 C10 40.16(17) . . ?
C107 Fe5 C106 41.54(17) . . ?
C107 Fe5 C110 69.10(18) . . ?
C106 Fe5 C110 41.81(18) . . ?
C107 Fe5 C103 157.4(2) . . ?
C106 Fe5 C103 157.80(18) . . ?
C110 Fe5 C103 119.78(18) . . ?
C107 Fe5 C102 122.89(18) . . ?
C106 Fe5 C102 161.21(17) . . ?
C110 Fe5 C102 154.45(19) . . ?
C103 Fe5 C102 40.57(17) . . ?
C107 Fe5 C105 125.51(19) . . ?
C106 Fe5 C105 110.07(19) . . ?
C110 Fe5 C105 125.7(2) . . ?
C103 Fe5 C105 68.36(19) . . ?
C102 Fe5 C105 68.51(19) . . ?
C107 Fe5 C108 40.31(19) . . ?
C106 Fe5 C108 69.2(2) . . ?
C110 Fe5 C108 68.3(2) . . ?
C103 Fe5 C108 120.4(2) . . ?
C102 Fe5 C108 105.2(2) . . ?
C105 Fe5 C108 159.47(18) . . ?
C107 Fe5 C101 109.05(18) . . ?
C106 Fe5 C101 125.71(18) . . ?
C110 Fe5 C101 163.2(2) . . ?
C103 Fe5 C101 68.61(18) . . ?
C102 Fe5 C101 40.89(17) . . ?
C105 Fe5 C101 40.86(17) . . ?
C108 Fe5 C101 121.79(19) . . ?
C107 Fe5 C109 67.8(2) . . ?
C106 Fe5 C109 69.0(2) . . ?
C110 Fe5 C109 40.3(2) . . ?
C103 Fe5 C109 104.6(2) . . ?
C102 Fe5 C109 119.0(2) . . ?
C105 Fe5 C109 160.15(19) . . ?
C108 Fe5 C109 40.14(19) . . ?
C101 Fe5 C109 155.8(2) . . ?
C107 Fe5 C104 161.2(2) . . ?
C106 Fe5 C104 123.68(19) . . ?
C110 Fe5 C104 107.61(19) . . ?
C103 Fe5 C104 40.63(19) . . ?
C102 Fe5 C104 68.26(19) . . ?
C105 Fe5 C104 40.44(17) . . ?
C108 Fe5 C104 157.3(2) . . ?
C101 Fe5 C104 68.44(17) . . ?
C109 Fe5 C104 122.4(2) . . ?
C87 Fe4 C84 68.50(18) . . ?
C87 Fe4 C83 111.18(19) . . ?
C84 Fe4 C83 170.26(19) . . ?
C87 Fe4 C85 68.05(19) . . ?
C84 Fe4 C85 40.97(18) . . ?
C83 Fe4 C85 129.39(19) . . ?
C87 Fe4 C86 40.0(2) . . ?
C84 Fe4 C86 68.95(18) . . ?
C83 Fe4 C86 104.3(2) . . ?
C85 Fe4 C86 41.02(17) . . ?
C87 Fe4 C82 143.2(2) . . ?
C84 Fe4 C82 134.16(18) . . ?
C83 Fe4 C82 40.83(17) . . ?
C85 Fe4 C82 108.6(2) . . ?
C86 Fe4 C82 112.8(2) . . ?
C87 Fe4 C88 40.94(19) . . ?
C84 Fe4 C88 41.07(16) . . ?
C83 Fe4 C88 144.31(17) . . ?
C85 Fe4 C88 68.96(19) . . ?
C86 Fe4 C88 68.7(2) . . ?
C82 Fe4 C88 174.75(18) . . ?
C87 Fe4 C79 107.10(18) . . ?
C84 Fe4 C79 149.12(19) . . ?
C83 Fe4 C79 40.61(18) . . ?
C85 Fe4 C79 167.86(18) . . ?
C86 Fe4 C79 128.29(18) . . ?
C82 Fe4 C79 68.10(18) . . ?
C88 Fe4 C79 115.26(18) . . ?
C87 Fe4 C80 133.1(2) . . ?
C84 Fe4 C80 119.04(19) . . ?
C83 Fe4 C80 68.7(2) . . ?
C85 Fe4 C80 150.10(17) . . ?
C86 Fe4 C80 168.83(18) . . ?
C82 Fe4 C80 68.1(2) . . ?
C88 Fe4 C80 111.5(2) . . ?
C79 Fe4 C80 40.87(17) . . ?
C87 Fe4 C81 173.2(2) . . ?
C84 Fe4 C81 113.89(18) . . ?
C83 Fe4 C81 67.63(19) . . ?
C85 Fe4 C81 118.13(19) . . ?
C86 Fe4 C81 146.6(2) . . ?
C82 Fe4 C81 39.7(2) . . ?
C88 Fe4 C81 136.7(2) . . ?
C79 Fe4 C81 67.43(18) . . ?
C80 Fe4 C81 40.15(19) . . ?
C30 Fe2 C34 159.28(17) . . ?
C30 Fe2 C35 121.17(18) . . ?
C34 Fe2 C35 41.60(18) . . ?
C30 Fe2 C31 41.08(17) . . ?
C34 Fe2 C31 159.32(18) . . ?
C35 Fe2 C31 155.7(2) . . ?
C30 Fe2 C38 156.53(19) . . ?
C34 Fe2 C38 41.28(18) . . ?
C35 Fe2 C38 68.89(18) . . ?
C31 Fe2 C38 121.18(19) . . ?
C30 Fe2 C32 68.67(19) . . ?
C34 Fe2 C32 125.07(19) . . ?
C35 Fe2 C32 163.2(2) . . ?
C31 Fe2 C32 40.39(19) . . ?
C38 Fe2 C32 107.78(19) . . ?
C30 Fe2 C36 105.0(2) . . ?
C34 Fe2 C36 69.0(2) . . ?
C35 Fe2 C36 40.43(19) . . ?
C31 Fe2 C36 119.2(2) . . ?
C38 Fe2 C36 68.0(2) . . ?
C32 Fe2 C36 155.1(2) . . ?
C30 Fe2 C33 68.30(19) . . ?
C34 Fe2 C33 110.77(19) . . ?
C35 Fe2 C33 126.86(18) . . ?
C31 Fe2 C33 68.04(19) . . ?
C38 Fe2 C33 125.05(19) . . ?
C32 Fe2 C33 40.62(18) . . ?
C36 Fe2 C33 161.26(18) . . ?
C30 Fe2 C29 40.89(17) . . ?
C34 Fe2 C29 124.62(18) . . ?
C35 Fe2 C29 108.56(17) . . ?
C31 Fe2 C29 68.99(18) . . ?
C38 Fe2 C29 161.5(2) . . ?
C32 Fe2 C29 69.05(18) . . ?
C36 Fe2 C29 122.77(19) . . ?
C33 Fe2 C29 40.87(17) . . ?
C30 Fe2 C37 120.4(2) . . ?
C34 Fe2 C37 68.7(2) . . ?
C35 Fe2 C37 68.3(2) . . ?
C31 Fe2 C37 104.4(2) . . ?
C38 Fe2 C37 39.9(2) . . ?
C32 Fe2 C37 120.4(2) . . ?
C36 Fe2 C37 40.54(19) . . ?
C33 Fe2 C37 158.04(19) . . ?
C29 Fe2 C37 157.7(2) . . ?
C132 Fe6 C128 41.98(19) . . ?
C132 Fe6 C129 70.3(2) . . ?
C128 Fe6 C129 42.3(2) . . ?
C132 Fe6 C127 123.0(2) . . ?
C128 Fe6 C127 161.1(2) . . ?
C129 Fe6 C127 154.8(2) . . ?
C132 Fe6 C123 107.6(2) . . ?
C128 Fe6 C123 124.3(2) . . ?
C129 Fe6 C123 162.0(2) . . ?
C127 Fe6 C123 41.31(19) . . ?
C132 Fe6 C124 124.1(2) . . ?
C128 Fe6 C124 108.6(2) . . ?
C129 Fe6 C124 124.5(2) . . ?
C127 Fe6 C124 68.5(2) . . ?
C123 Fe6 C124 40.98(17) . . ?
C132 Fe6 C130 69.0(3) . . ?
C128 Fe6 C130 69.7(3) . . ?
C129 Fe6 C130 40.6(2) . . ?
C127 Fe6 C130 119.7(2) . . ?
C123 Fe6 C130 156.6(2) . . ?
C124 Fe6 C130 159.7(2) . . ?
C132 Fe6 C131 40.3(3) . . ?
C128 Fe6 C131 69.1(2) . . ?
C129 Fe6 C131 68.8(2) . . ?
C127 Fe6 C131 106.5(2) . . ?
C123 Fe6 C131 121.8(2) . . ?
C124 Fe6 C131 159.0(2) . . ?
C130 Fe6 C131 40.8(3) . . ?
C132 Fe6 C126 158.2(2) . . ?
C128 Fe6 C126 157.8(2) . . ?
C129 Fe6 C126 120.0(2) . . ?
C127 Fe6 C126 40.1(2) . . ?
C123 Fe6 C126 68.6(2) . . ?
C124 Fe6 C126 68.1(2) . . ?
C130 Fe6 C126 105.5(3) . . ?
C131 Fe6 C126 122.1(3) . . ?
C132 Fe6 C125 159.8(2) . . ?
C128 Fe6 C125 122.6(2) . . ?
C129 Fe6 C125 106.9(2) . . ?
C127 Fe6 C125 68.1(2) . . ?
C123 Fe6 C125 68.5(2) . . ?
C124 Fe6 C125 40.16(19) . . ?
C130 Fe6 C125 122.6(3) . . ?
C131 Fe6 C125 158.8(3) . . ?
C126 Fe6 C125 40.6(2) . . ?
P3 Au3 P6 172.71(4) . . ?
P1 Au1 P4 170.45(4) . . ?
P2 Au2A P5 171.43(14) . . ?
P5 Au2B P2 172.8(7) . . ?
F14 C147 F13 107.7(7) . . ?
F14 C147 F15 109.5(7) . . ?
F13 C147 F15 107.6(6) . . ?
F14 C147 S3 110.5(5) . . ?
F13 C147 S3 112.1(5) . . ?
F15 C147 S3 109.5(6) . . ?
O7 S3 O8 118.0(2) . . ?
O7 S3 O9 112.6(4) . . ?
O8 S3 O9 112.9(4) . . ?
O7 S3 C147 102.6(3) . . ?
O8 S3 C147 103.1(3) . . ?
O9 S3 C147 105.7(4) . . ?
F18 C148 F16 103(3) . . ?
F18 C148 F17 108(3) . . ?
F16 C148 F17 109(2) . . ?
F18 C148 S4 119(2) . . ?
F16 C148 S4 112(2) . . ?
F17 C148 S4 106(2) . . ?
O997 S4 O998 103.9(8) . . ?
O997 S4 C148 106.4(11) . . ?
O998 S4 C148 100.0(13) . . ?
O997 S4 O914 122.3(8) . . ?
O998 S4 O914 113.6(6) . . ?
C148 S4 O914 108.3(13) . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_Au3L2-x2765-squeeze_renumbered_sq
_database_code_depnum_ccdc_archive 'CCDC 2021521'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-15 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         ?
_chemical_formula_sum            'C153 H122 Au3 F6 Fe6 N0 O6 P6 S2'
_chemical_formula_weight         3346.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6182(2)
_cell_length_b                   23.5315(4)
_cell_length_c                   27.2516(7)
_cell_angle_alpha                69.340(2)
_cell_angle_beta                 83.591(2)
_cell_angle_gamma                88.2600(10)
_cell_volume                     7523.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16388
_cell_measurement_theta_min      2.6610
_cell_measurement_theta_max      27.9860

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             3314
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    3.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            89742
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         28.282
_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             37318
_reflns_number_gt                23157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The cations form channels with a large diameter in solid state.
These channels contain a high amount of solvent molecules as indicated
by 1500 squeezed electrons per asymmetric unit. Furthermore, these channels contain
the triflate counterions which could not be located and described properly. '
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37318
_refine_ls_number_parameters     1497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C55 C -0.1157(5) -0.1676(4) 0.6497(3) 0.056(2) Uani 1 1 d . . . . .
H7 H -0.0762 -0.1292 0.6325 0.068 Uiso 1 1 calc R U . . .
C135 C 0.9675(5) 0.4437(3) 0.9627(3) 0.0476(18) Uani 1 1 d . . . . .
H9 H 0.9108 0.4704 0.9601 0.057 Uiso 1 1 calc R U . . .
C64 C -0.8616(7) -0.1763(6) 0.6788(6) 0.097(4) Uani 1 1 d . . . . .
H10 H -0.9308 -0.1629 0.6731 0.116 Uiso 1 1 calc R U . . .
C106 C 1.0804(4) 0.4673(3) 0.6557(2) 0.0327(15) Uani 1 1 d . . . . .
C203 C 0.7056(11) 0.4145(4) 0.2165(4) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.6998 0.4023 0.2531 0.107 Uiso 1 1 calc R U . . .
C56 C -0.4375(4) -0.1791(3) 0.6669(3) 0.0358(15) Uani 1 1 d . . . . .
C139 C 1.2886(5) 0.3598(3) 0.8716(2) 0.0361(16) Uani 1 1 d . . . . .
C89 C 0.1122(4) 0.2382(3) 0.6690(3) 0.0334(15) Uani 1 1 d . . . . .
C132 C 1.0557(4) 0.2766(3) 0.8393(3) 0.0355(15) Uani 1 1 d . . . . .
H20 H 1.0509 0.3022 0.8024 0.043 Uiso 1 1 calc R U . . .
C77 C 0.7609(4) 0.3149(3) 0.8202(3) 0.0356(15) Uani 1 1 d . . . . .
C118 C 1.3691(5) 0.4701(3) 0.7083(3) 0.0481(19) Uani 1 1 d . . . . .
H22 H 1.3518 0.4717 0.7419 0.058 Uiso 1 1 calc R U . . .
C111 C 1.1373(5) 0.5738(3) 0.6753(3) 0.0352(15) Uani 1 1 d . . . . .
C107 C 1.0307(5) 0.4088(3) 0.6715(3) 0.0381(16) Uani 1 1 d . . . . .
H25 H 1.0272 0.3778 0.7069 0.046 Uiso 1 1 calc R U . . .
C140 C 1.3485(5) 0.4129(4) 0.8565(3) 0.0479(19) Uani 1 1 d . . . . .
H26 H 1.3152 0.4504 0.8467 0.058 Uiso 1 1 calc R U . . .
C85 C 0.3485(4) 0.3088(3) 0.7123(3) 0.0329(14) Uani 1 1 d . . . . .
H27 H 0.3603 0.3467 0.6820 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2994(4) -0.0072(3) 0.7284(3) 0.0356(15) Uani 1 1 d . . . . .
C94 C 0.0590(5) 0.2457(3) 0.7137(3) 0.0380(16) Uani 1 1 d . . . . .
H31 H 0.0967 0.2536 0.7380 0.046 Uiso 1 1 calc R U . . .
C86 C 0.3749(5) 0.2986(3) 0.7631(3) 0.0415(17) Uani 1 1 d . . . . .
H32 H 0.4080 0.3284 0.7744 0.050 Uiso 1 1 calc R U . . .
C79 C 0.6161(5) 0.2513(3) 0.7367(3) 0.0396(16) Uani 1 1 d . . . . .
C73 C 0.6700(4) 0.2936(3) 0.7542(3) 0.0363(16) Uani 1 1 d . . . . .
C51 C -0.1578(5) -0.1912(4) 0.7037(3) 0.0476(19) Uani 1 1 d . . . . .
C83 C 0.5931(5) 0.2601(3) 0.6845(3) 0.0407(16) Uani 1 1 d . . . . .
H38 H 0.6065 0.2976 0.6540 0.049 Uiso 1 1 calc R U . . .
C76 C 0.7877(4) 0.3723(3) 0.7837(3) 0.0346(15) Uani 1 1 d . . . . .
H39 H 0.8271 0.3986 0.7934 0.042 Uiso 1 1 calc R U . . .
C103 C 0.8048(5) 0.5345(3) 0.6163(3) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.8036 0.5600 0.5791 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5115(4) 0.0367(3) 0.6853(3) 0.0360(15) Uani 1 1 d . . . . .
C108 C 0.9850(5) 0.4034(3) 0.6289(3) 0.0476(18) Uani 1 1 d . . . . .
H42 H 0.9446 0.3683 0.6292 0.057 Uiso 1 1 calc R U . . .
C2 C -0.1273(4) -0.1083(3) 0.8184(3) 0.0374(16) Uani 1 1 d . . . . .
H45 H -0.1195 -0.0904 0.8432 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0210(5) -0.0236(3) 0.7499(3) 0.0483(19) Uani 1 1 d . . . . .
C59 C -0.3352(5) -0.0926(3) 0.6366(3) 0.0450(18) Uani 1 1 d . . . . .
H47 H -0.2962 -0.0564 0.6350 0.054 Uiso 1 1 calc R U . . .
C33 C -0.2889(4) -0.2484(3) 0.9097(3) 0.0382(16) Uani 1 1 d . . . . .
H48 H -0.2982 -0.2768 0.8914 0.046 Uiso 1 1 calc R U . . .
C45 C -0.5564(5) -0.3251(3) 0.9362(3) 0.0387(16) Uani 1 1 d . . . . .
C1 C -0.0796(4) -0.0818(3) 0.7666(3) 0.0387(17) Uani 1 1 d . . . . .
C15 C 0.2041(5) -0.0924(3) 0.7825(3) 0.0468(19) Uani 1 1 d . . . . .
H52 H 0.1649 -0.1310 0.7950 0.056 Uiso 1 1 calc R U . . .
C84 C 0.3044(4) 0.2541(3) 0.7116(2) 0.0301(14) Uani 1 1 d . . . . .
C136 C 1.0087(6) 0.4176(3) 1.0094(3) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.9789 0.4263 1.0387 0.064 Uiso 1 1 calc R U . . .
C3 C -0.1866(4) -0.1618(3) 0.8324(3) 0.0339(15) Uani 1 1 d . . . . .
C78 C 0.7025(4) 0.2760(3) 0.8051(3) 0.0354(15) Uani 1 1 d . . . . .
H58 H 0.6844 0.2374 0.8292 0.042 Uiso 1 1 calc R U . . .
C57 C -0.4011(5) -0.1673(3) 0.6125(3) 0.0392(16) Uani 1 1 d . . . . .
H59 H -0.4165 -0.1920 0.5917 0.047 Uiso 1 1 calc R U . . .
C123 C 0.7927(4) 0.2955(3) 0.8740(3) 0.0364(16) Uani 1 1 d . . . . .
C17 C 0.3578(5) 0.0230(3) 0.6182(3) 0.0385(16) Uani 1 1 d . . . . .
C127 C 0.7835(5) 0.2351(4) 0.9123(3) 0.0488(19) Uani 1 1 d . . . . .
H62 H 0.7583 0.1990 0.9069 0.059 Uiso 1 1 calc R U . . .
C128 C 1.0930(4) 0.2960(3) 0.8795(2) 0.0346(15) Uani 1 1 d . . . . .
C96 C 0.2282(5) 0.3514(3) 0.5836(3) 0.0464(18) Uani 1 1 d . . . . .
H64 H 0.1629 0.3512 0.6032 0.056 Uiso 1 1 calc R U . . .
C38 C -0.5509(5) -0.1833(4) 0.9433(3) 0.052(2) Uani 1 1 d . . . . .
H65 H -0.5848 -0.2105 0.9773 0.062 Uiso 1 1 calc R U . . .
C75 C 0.7570(4) 0.3911(3) 0.7331(3) 0.0369(16) Uani 1 1 d . . . . .
C88 C 0.3034(5) 0.2100(3) 0.7641(3) 0.0403(17) Uani 1 1 d . . . . .
H67 H 0.2771 0.1680 0.7760 0.048 Uiso 1 1 calc R U . . .
C101 C 0.7832(4) 0.4528(3) 0.6950(3) 0.0379(16) Uani 1 1 d . . . . .
C104 C 0.8476(5) 0.5513(3) 0.6542(3) 0.0471(19) Uani 1 1 d . . . . .
H69 H 0.8813 0.5904 0.6484 0.057 Uiso 1 1 calc R U . . .
C6 C -0.0914(4) -0.1090(3) 0.7297(3) 0.0456(19) Uani 1 1 d . . . . .
H72 H -0.0601 -0.0907 0.6953 0.055 Uiso 1 1 calc R U . . .
C74 C 0.6978(4) 0.3513(3) 0.7190(3) 0.0370(16) Uani 1 1 d . . . . .
H74 H 0.6767 0.3636 0.6852 0.044 Uiso 1 1 calc R U . . .
C109 C 1.0064(5) 0.4580(4) 0.5855(3) 0.053(2) Uani 1 1 d . . . . .
H75 H 0.9831 0.4672 0.5504 0.063 Uiso 1 1 calc R U . . .
C40 C -0.7838(5) -0.2960(3) 0.8743(3) 0.051(2) Uani 1 1 d . . . . .
H76 H -0.7466 -0.3258 0.8645 0.061 Uiso 1 1 calc R U . . .
C124 C 0.8339(4) 0.3338(3) 0.8984(3) 0.0399(16) Uani 1 1 d . . . . .
H78 H 0.8496 0.3773 0.8812 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6924(5) 0.0727(4) 0.6593(4) 0.062(2) Uani 1 1 d . . . . .
H81 H 0.7425 0.0996 0.6354 0.075 Uiso 1 1 calc R U . . .
C43 C -0.8958(5) -0.2069(3) 0.9024(3) 0.051(2) Uani 1 1 d . . . . .
H83 H -0.9335 -0.1770 0.9116 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3264(8) -0.0145(4) 0.5347(4) 0.078(3) Uani 1 1 d . . . . .
H86 H 0.3165 -0.0270 0.5067 0.093 Uiso 1 1 calc R U . . .
C95 C 0.2951(5) 0.3027(3) 0.5993(2) 0.0328(14) Uani 1 1 d . . . . .
C82 C 0.5485(5) 0.2061(3) 0.6834(3) 0.0464(18) Uani 1 1 d . . . . .
H88 H 0.5267 0.1994 0.6525 0.056 Uiso 1 1 calc R U . . .
C110 C 1.0650(5) 0.4978(3) 0.6014(3) 0.0435(18) Uani 1 1 d . . . . .
H89 H 1.0904 0.5387 0.5793 0.052 Uiso 1 1 calc R U . . .
C39 C -0.7287(5) -0.2533(3) 0.8866(3) 0.0407(17) Uani 1 1 d . . . . .
C99 C 0.4202(6) 0.3531(4) 0.5245(3) 0.067(3) Uani 1 1 d . . . . .
H92 H 0.4854 0.3534 0.5048 0.081 Uiso 1 1 calc R U . . .
C205 C 0.8133(5) 0.4440(3) 0.1352(3) 0.0499(19) Uani 1 1 d . . . . .
H93 H 0.8802 0.4526 0.1160 0.060 Uiso 1 1 calc R U . . .
C53 C -0.1978(5) -0.2570(4) 0.6630(3) 0.051(2) Uani 1 1 d . . . . .
H94 H -0.2268 -0.2917 0.6567 0.061 Uiso 1 1 calc R U . . .
C35 C -0.4849(5) -0.1425(3) 0.8553(3) 0.0432(17) Uani 1 1 d . . . . .
H95 H -0.4652 -0.1369 0.8181 0.052 Uiso 1 1 calc R U . . .
C133 C 1.0935(4) 0.3897(3) 0.9232(2) 0.0347(15) Uani 1 1 d . . . . .
C144 C 1.3365(5) 0.3037(3) 0.8883(2) 0.0404(16) Uani 1 1 d . . . . .
H97 H 1.2964 0.2681 0.8991 0.049 Uiso 1 1 calc R U . . .
C134 C 1.0099(4) 0.4304(3) 0.9192(3) 0.0371(16) Uani 1 1 d . . . . .
H98 H 0.9824 0.4487 0.8871 0.045 Uiso 1 1 calc R U . . .
C60 C -0.3969(5) -0.1318(3) 0.6814(3) 0.0396(16) Uani 1 1 d . . . . .
H99 H -0.4085 -0.1279 0.7162 0.047 Uiso 1 1 calc R U . . .
C87 C 0.3467(5) 0.2384(3) 0.7956(3) 0.0436(18) Uani 1 1 d . . . . .
H100 H 0.3561 0.2195 0.8331 0.052 Uiso 1 1 calc R U . . .
C143 C 1.4465(5) 0.3022(4) 0.8883(3) 0.051(2) Uani 1 1 d . . . . .
H101 H 1.4799 0.2648 0.9000 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2774(5) -0.0025(3) 0.7790(3) 0.0460(18) Uani 1 1 d . . . . .
H102 H 0.2991 0.0312 0.7889 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5856(5) 0.0771(3) 0.6503(3) 0.0497(19) Uani 1 1 d . . . . .
H104 H 0.5642 0.1074 0.6207 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2539(5) -0.0636(3) 0.7309(3) 0.0398(16) Uani 1 1 d . . . . .
H105 H 0.2554 -0.0787 0.7016 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6517(6) -0.0122(4) 0.7376(4) 0.060(2) Uani 1 1 d . . . . .
H106 H 0.6739 -0.0425 0.7671 0.072 Uiso 1 1 calc R U . . .
C58 C -0.3383(5) -0.1140(3) 0.5946(3) 0.052(2) Uani 1 1 d . . . . .
H108 H -0.3019 -0.0952 0.5589 0.062 Uiso 1 1 calc R U . . .
C129 C 1.0857(5) 0.2444(3) 0.9265(3) 0.0417(17) Uani 1 1 d . . . . .
H109 H 1.1052 0.2430 0.9607 0.050 Uiso 1 1 calc R U . . .
C34 C -0.5381(5) -0.1949(3) 0.8947(3) 0.0418(17) Uani 1 1 d . . . . .
C22 C 0.2626(6) 0.0359(4) 0.5950(3) 0.053(2) Uani 1 1 d . . . . .
H111 H 0.2089 0.0570 0.6074 0.064 Uiso 1 1 calc R U . . .
C138 C 1.1363(5) 0.3643(3) 0.9716(3) 0.0442(17) Uani 1 1 d . . . . .
H112 H 1.1935 0.3378 0.9748 0.053 Uiso 1 1 calc R U . . .
C80 C 0.5808(5) 0.1911(3) 0.7683(3) 0.0462(18) Uani 1 1 d . . . . .
H113 H 0.5852 0.1714 0.8063 0.055 Uiso 1 1 calc R U . . .
C61 C -0.6558(5) -0.2159(3) 0.6958(3) 0.0441(18) Uani 1 1 d . . . . .
C121 C 1.4243(5) 0.4661(4) 0.6078(3) 0.059(2) Uani 1 1 d . . . . .
H115 H 1.4427 0.4649 0.5742 0.071 Uiso 1 1 calc R U . . .
C5 C -0.1490(4) -0.1629(3) 0.7432(3) 0.0389(17) Uani 1 1 d . . . . .
C204 C 0.8056(8) 0.4256(4) 0.1873(4) 0.076(3) Uani 1 1 d . . . . .
H117 H 0.8669 0.4202 0.2044 0.091 Uiso 1 1 calc R U . . .
C117 C 1.2929(4) 0.4811(3) 0.6732(3) 0.0344(15) Uani 1 1 d . . . . .
C4 C -0.1969(4) -0.1883(3) 0.7952(3) 0.0412(18) Uani 1 1 d . . . . .
H121 H -0.2367 -0.2240 0.8050 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0266(4) 0.0108(3) 0.6975(3) 0.049(2) Uani 1 1 d . . . . .
H122 H 0.0294 -0.0016 0.6666 0.059 Uiso 1 1 calc R U . . .
C115 C 1.0367(6) 0.6574(4) 0.6861(3) 0.059(2) Uani 1 1 d . . . . .
H123 H 0.9851 0.6727 0.7052 0.071 Uiso 1 1 calc R U . . .
C125 C 0.8496(5) 0.2980(4) 0.9514(3) 0.0484(19) Uani 1 1 d . . . . .
H127 H 0.8758 0.3123 0.9775 0.058 Uiso 1 1 calc R U . . .
C141 C 1.4595(5) 0.4093(4) 0.8562(3) 0.059(2) Uani 1 1 d . . . . .
H128 H 1.5010 0.4445 0.8453 0.071 Uiso 1 1 calc R U . . .
C32 C -0.3248(5) -0.2578(4) 0.9638(3) 0.050(2) Uani 1 1 d . . . . .
H129 H -0.3627 -0.2939 0.9890 0.060 Uiso 1 1 calc R U . . .
C54 C -0.1410(5) -0.2078(4) 0.6245(3) 0.054(2) Uani 1 1 d . . . . .
H130 H -0.1221 -0.2027 0.5873 0.065 Uiso 1 1 calc R U . . .
C48 C -0.5052(6) -0.4253(3) 1.0189(3) 0.057(2) Uani 1 1 d . . . . .
H131 H -0.4868 -0.4585 1.0472 0.068 Uiso 1 1 calc R U . . .
C113 C 1.1748(7) 0.6752(4) 0.6155(4) 0.069(3) Uani 1 1 d . . . . .
H132 H 1.2152 0.7022 0.5864 0.083 Uiso 1 1 calc R U . . .
C102 C 0.7663(5) 0.4744(3) 0.6397(3) 0.0474(19) Uani 1 1 d . . . . .
H133 H 0.7325 0.4514 0.6219 0.057 Uiso 1 1 calc R U . . .
C116 C 1.0552(5) 0.5960(3) 0.7023(3) 0.0449(18) Uani 1 1 d . . . . .
H134 H 1.0134 0.5693 0.7310 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0044(5) 0.0113(3) 0.7820(3) 0.057(2) Uani 1 1 d . . . . .
H135 H -0.0278 0.0000 0.8198 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2198(6) -0.0562(3) 0.8137(3) 0.053(2) Uani 1 1 d . . . . .
H136 H 0.1946 -0.0655 0.8510 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2423(5) -0.1647(3) 0.9277(3) 0.0476(18) Uani 1 1 d . . . . .
H140 H -0.2140 -0.1247 0.9237 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2489(7) 0.0169(4) 0.5532(4) 0.077(3) Uani 1 1 d . . . . .
H141 H 0.1857 0.0258 0.5375 0.092 Uiso 1 1 calc R U . . .
C37 C -0.5056(6) -0.1251(4) 0.9331(3) 0.059(2) Uani 1 1 d . . . . .
H142 H -0.5018 -0.1055 0.9592 0.071 Uiso 1 1 calc R U . . .
C120 C 1.4987(6) 0.4550(4) 0.6430(4) 0.063(2) Uani 1 1 d . . . . .
H144 H 1.5684 0.4464 0.6328 0.076 Uiso 1 1 calc R U . . .
C201 C 0.6240(6) 0.4385(3) 0.1382(3) 0.0486(19) Uani 1 1 d . . . . .
H145 H 0.5624 0.4420 0.1215 0.058 Uiso 1 1 calc R U . . .
C97 C 0.2587(6) 0.4015(3) 0.5379(3) 0.057(2) Uani 1 1 d . . . . .
H146 H 0.2145 0.4350 0.5272 0.068 Uiso 1 1 calc R U . . .
C98 C 0.3550(6) 0.4001(4) 0.5093(3) 0.054(2) Uani 1 1 d . . . . .
H147 H 0.3750 0.4327 0.4786 0.064 Uiso 1 1 calc R U . . .
C200 C 0.7227(5) 0.4507(3) 0.1083(3) 0.0446(17) Uani 1 1 d . . . . .
C19 C 0.4193(7) -0.0274(4) 0.5584(3) 0.066(2) Uani 1 1 d . . . . .
H150 H 0.4727 -0.0487 0.5461 0.080 Uiso 1 1 calc R U . . .
C62 C -0.7410(5) -0.2429(5) 0.7327(4) 0.072(3) Uani 1 1 d . . . . .
H151 H -0.7291 -0.2747 0.7635 0.086 Uiso 1 1 calc R U . . .
C131 C 1.0276(6) 0.2146(3) 0.8625(3) 0.0489(18) Uani 1 1 d . . . . .
H152 H 0.9988 0.1899 0.8446 0.059 Uiso 1 1 calc R U . . .
C105 C 0.8344(4) 0.5010(3) 0.7030(3) 0.0414(17) Uani 1 1 d . . . . .
H154 H 0.8580 0.4999 0.7364 0.050 Uiso 1 1 calc R U . . .
C100 C 0.3909(5) 0.3034(3) 0.5699(3) 0.053(2) Uani 1 1 d . . . . .
H155 H 0.4364 0.2705 0.5803 0.063 Uiso 1 1 calc R U . . .
C90 C 0.0554(5) 0.2266(3) 0.6334(3) 0.0448(18) Uani 1 1 d . . . . .
H156 H 0.0910 0.2218 0.6034 0.054 Uiso 1 1 calc R U . . .
C93 C -0.0516(5) 0.2411(3) 0.7215(3) 0.0474(19) Uani 1 1 d . . . . .
H157 H -0.0880 0.2462 0.7513 0.057 Uiso 1 1 calc R U . . .
C91 C -0.0546(5) 0.2221(3) 0.6421(3) 0.052(2) Uani 1 1 d . . . . .
H162 H -0.0929 0.2143 0.6179 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7236(6) 0.0286(4) 0.7033(4) 0.070(3) Uani 1 1 d . . . . .
H163 H 0.7947 0.0265 0.7097 0.084 Uiso 1 1 calc R U . . .
C44 C -0.7856(5) -0.2086(3) 0.9003(3) 0.0437(18) Uani 1 1 d . . . . .
H164 H -0.7494 -0.1796 0.9082 0.052 Uiso 1 1 calc R U . . .
C126 C 0.8176(5) 0.2372(4) 0.9593(3) 0.054(2) Uani 1 1 d . . . . .
H168 H 0.8197 0.2023 0.9921 0.065 Uiso 1 1 calc R U . . .
C47 C -0.4466(6) -0.4117(3) 0.9712(3) 0.055(2) Uani 1 1 d . . . . .
H171 H -0.3892 -0.4359 0.9670 0.066 Uiso 1 1 calc R U . . .
C142 C 1.5062(5) 0.3530(4) 0.8722(3) 0.059(2) Uani 1 1 d . . . . .
H173 H 1.5800 0.3502 0.8718 0.071 Uiso 1 1 calc R U . . .
C29 C -0.2376(5) -0.1905(3) 0.8873(3) 0.0416(17) Uani 1 1 d . . . . .
C65 C -0.7823(7) -0.1508(4) 0.6438(5) 0.088(4) Uani 1 1 d . . . . .
H178 H -0.7966 -0.1191 0.6134 0.105 Uiso 1 1 calc R U . . .
C52 C -0.2081(5) -0.2479(3) 0.7117(3) 0.0444(18) Uani 1 1 d . . . . .
H179 H -0.2448 -0.2750 0.7450 0.053 Uiso 1 1 calc R U . . .
C67 C -0.4934(5) -0.3023(3) 0.6867(3) 0.051(2) Uani 1 1 d . . . . .
C50 C -0.6171(5) -0.3400(3) 0.9847(3) 0.0454(18) Uani 1 1 d . . . . .
H182 H -0.6745 -0.3160 0.9894 0.055 Uiso 1 1 calc R U . . .
C206 C 0.7318(6) 0.4685(4) 0.0505(3) 0.079(3) Uani 1 1 d . . . . .
H18A H 0.6620 0.4753 0.0388 0.118 Uiso 1 1 calc R U . . .
H18B H 0.7658 0.4367 0.0403 0.118 Uiso 1 1 calc R U . . .
H18C H 0.7736 0.5051 0.0346 0.118 Uiso 1 1 calc R U . . .
C41 C -0.8942(5) -0.2942(4) 0.8766(3) 0.061(2) Uani 1 1 d . . . . .
H184 H -0.9315 -0.3228 0.8687 0.073 Uiso 1 1 calc R U . . .
C36 C -0.4666(6) -0.1011(4) 0.8801(3) 0.056(2) Uani 1 1 d . . . . .
H185 H -0.4298 -0.0618 0.8630 0.067 Uiso 1 1 calc R U . . .
C31 C -0.2963(5) -0.2064(4) 0.9747(3) 0.051(2) Uani 1 1 d . . . . .
H187 H -0.3108 -0.2005 1.0086 0.061 Uiso 1 1 calc R U . . .
C137 C 1.0933(6) 0.3787(3) 1.0142(3) 0.0494(19) Uani 1 1 d . . . . .
H188 H 1.1215 0.3620 1.0463 0.059 Uiso 1 1 calc R U . . .
C66 C -0.6755(5) -0.1692(3) 0.6499(4) 0.058(2) Uani 1 1 d . . . . .
H189 H -0.6204 -0.1506 0.6239 0.069 Uiso 1 1 calc R U . . .
C46 C -0.4721(5) -0.3617(3) 0.9287(3) 0.0454(18) Uani 1 1 d . . . . .
H190 H -0.4335 -0.3528 0.8957 0.055 Uiso 1 1 calc R U . . .
C71 C -0.3947(8) -0.3908(5) 0.6890(6) 0.097(4) Uani 1 1 d . . . . .
H192 H -0.3459 -0.4202 0.7049 0.117 Uiso 1 1 calc R U . . .
C28 C 0.5448(5) -0.0083(3) 0.7286(3) 0.0444(18) Uani 1 1 d . . . . .
H194 H 0.4957 -0.0364 0.7520 0.053 Uiso 1 1 calc R U . . .
C81 C 0.5421(5) 0.1642(3) 0.7347(3) 0.0496(19) Uani 1 1 d . . . . .
H199 H 0.5138 0.1227 0.7460 0.060 Uiso 1 1 calc R U . . .
C42 C -0.9482(5) -0.2490(4) 0.8908(3) 0.058(2) Uani 1 1 d . . . . .
H201 H -1.0222 -0.2477 0.8924 0.069 Uiso 1 1 calc R U . . .
C122 C 1.3209(5) 0.4789(3) 0.6236(3) 0.051(2) Uani 1 1 d . . . . .
H202 H 1.2694 0.4862 0.6002 0.061 Uiso 1 1 calc R U . . .
C114 C 1.0940(7) 0.6961(4) 0.6420(4) 0.065(2) Uani 1 1 d . . . . .
H205 H 1.0777 0.7372 0.6299 0.078 Uiso 1 1 calc R U . . .
C112 C 1.1966(6) 0.6138(3) 0.6317(3) 0.055(2) Uani 1 1 d . . . . .
H206 H 1.2511 0.5995 0.6134 0.065 Uiso 1 1 calc R U . . .
C92 C -0.1069(5) 0.2292(3) 0.6862(3) 0.053(2) Uani 1 1 d . . . . .
H208 H -0.1809 0.2258 0.6921 0.064 Uiso 1 1 calc R U . . .
C49 C -0.5917(6) -0.3905(3) 1.0259(3) 0.0489(19) Uani 1 1 d . . . . .
H211 H -0.6327 -0.4013 1.0584 0.059 Uiso 1 1 calc R U . . .
C69 C -0.5092(8) -0.3519(4) 0.6245(4) 0.083(3) Uani 1 1 d . . . . .
H212 H -0.5396 -0.3538 0.5956 0.100 Uiso 1 1 calc R U . . .
C63 C -0.8431(6) -0.2228(6) 0.7238(5) 0.099(4) Uani 1 1 d . . . . .
H215 H -0.9000 -0.2411 0.7487 0.119 Uiso 1 1 calc R U . . .
C9 C 0.0686(5) 0.0651(3) 0.6983(4) 0.058(2) Uani 1 1 d . . . . .
H216 H 0.1062 0.0966 0.6679 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4344(6) -0.0093(3) 0.6001(3) 0.0516(19) Uani 1 1 d . . . . .
H227 H 0.4972 -0.0192 0.6160 0.062 Uiso 1 1 calc R U . . .
C119 C 1.4737(5) 0.4564(4) 0.6919(4) 0.058(2) Uani 1 1 d . . . . .
H228 H 1.5257 0.4483 0.7150 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0507(6) 0.0664(3) 0.7490(4) 0.064(2) Uani 1 1 d . . . . .
H235 H 0.0720 0.0992 0.7604 0.077 Uiso 1 1 calc R U . . .
C68 C -0.5385(6) -0.3056(4) 0.6429(4) 0.062(2) Uani 1 1 d . . . . .
H239 H -0.5877 -0.2768 0.6265 0.075 Uiso 1 1 calc R U . . .
C70 C -0.4387(9) -0.3944(5) 0.6465(6) 0.099(5) Uani 1 1 d . . . . .
H243 H -0.4203 -0.4253 0.6333 0.119 Uiso 1 1 calc R U . . .
C130 C 1.0458(6) 0.1946(3) 0.9152(3) 0.0495(19) Uani 1 1 d . . . . .
H245 H 1.0321 0.1534 0.9407 0.059 Uiso 1 1 calc R U . . .
C72 C -0.4199(6) -0.3450(4) 0.7094(4) 0.063(2) Uani 1 1 d . . . . .
H268 H -0.3875 -0.3434 0.7379 0.076 Uiso 1 1 calc R U . . .
C202 C 0.6169(8) 0.4215(4) 0.1911(4) 0.083(3) Uani 1 1 d . . . . .
H777 H 0.5501 0.4146 0.2105 0.100 Uiso 1 1 calc R U . . .
P2 P -0.58382(12) -0.25822(8) 0.88194(7) 0.0387(4) Uani 1 1 d . . . . .
P4 P 0.25756(11) 0.23853(7) 0.65828(6) 0.0284(3) Uani 1 1 d . . . . .
P5 P 1.15544(11) 0.49283(7) 0.69507(7) 0.0308(4) Uani 1 1 d . . . . .
P3 P -0.52179(11) -0.23969(8) 0.70948(7) 0.0356(4) Uani 1 1 d . . . . .
P6 P 1.14455(11) 0.36948(8) 0.86765(6) 0.0325(4) Uani 1 1 d . . . . .
P1 P 0.37214(12) 0.04703(7) 0.67278(7) 0.0333(4) Uani 1 1 d . . . . .
Fe4 Fe 0.45475(6) 0.23893(4) 0.73414(4) 0.0333(2) Uani 1 1 d . . . . .
Fe5 Fe 0.92329(6) 0.47623(4) 0.64661(4) 0.0350(2) Uani 1 1 d . . . . .
Fe3 Fe -0.27594(6) -0.17744(4) 0.65573(4) 0.0368(2) Uani 1 1 d . . . . .
Fe6 Fe 0.93909(7) 0.26494(4) 0.90052(4) 0.0354(2) Uani 1 1 d . . . . .
Fe1 Fe 0.13897(7) -0.00822(4) 0.74989(4) 0.0393(2) Uani 1 1 d . . . . .
Fe2 Fe -0.39387(7) -0.18231(4) 0.91579(4) 0.0412(2) Uani 1 1 d . . . . .
Au1 Au 0.31755(2) 0.14460(2) 0.66032(2) 0.03188(7) Uani 1 1 d . . . . .
Au3 Au 1.12822(2) 0.43605(2) 0.78365(2) 0.03516(7) Uani 1 1 d . . . . .
Au2 Au -0.52750(2) -0.25534(2) 0.79789(2) 0.04269(8) 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
C55 C54 1.413(11) . ?
C55 C51 1.422(10) . ?
C55 Fe3 2.024(6) . ?
C135 C136 1.357(10) . ?
C135 C134 1.377(9) . ?
C64 C65 1.300(15) . ?
C64 C63 1.363(15) . ?
C106 C110 1.431(9) . ?
C106 C107 1.432(9) . ?
C106 P5 1.767(7) . ?
C106 Fe5 2.021(5) . ?
C203 C202 1.358(13) . ?
C203 C204 1.394(13) . ?
C56 C60 1.431(9) . ?
C56 C57 1.433(9) . ?
C56 P3 1.777(6) . ?
C56 Fe3 2.027(5) . ?
C139 C144 1.379(9) . ?
C139 C140 1.388(9) . ?
C139 P6 1.835(6) . ?
C89 C90 1.371(9) . ?
C89 C94 1.388(9) . ?
C89 P4 1.825(6) . ?
C132 C131 1.409(9) . ?
C132 C128 1.453(9) . ?
C132 Fe6 2.044(6) . ?
C77 C78 1.388(9) . ?
C77 C76 1.390(9) . ?
C77 C123 1.470(9) . ?
C118 C117 1.386(9) . ?
C118 C119 1.410(9) . ?
C111 C112 1.384(9) . ?
C111 C116 1.397(9) . ?
C111 P5 1.803(7) . ?
C107 C108 1.398(10) . ?
C107 Fe5 2.033(6) . ?
C140 C141 1.399(8) . ?
C85 C86 1.396(9) . ?
C85 C84 1.426(8) . ?
C85 Fe4 2.052(6) . ?
C12 C13 1.416(9) . ?
C12 C16 1.438(9) . ?
C12 P1 1.779(6) . ?
C12 Fe1 2.041(6) . ?
C94 C93 1.389(8) . ?
C86 C87 1.411(9) . ?
C86 Fe4 2.032(7) . ?
C79 C83 1.424(9) . ?
C79 C80 1.427(9) . ?
C79 C73 1.461(9) . ?
C79 Fe4 2.077(6) . ?
C73 C74 1.386(9) . ?
C73 C78 1.405(9) . ?
C51 C52 1.429(10) . ?
C51 C5 1.466(10) . ?
C51 Fe3 2.035(7) . ?
C83 C82 1.416(10) . ?
C83 Fe4 2.043(6) . ?
C76 C75 1.388(9) . ?
C103 C104 1.392(10) . ?
C103 C102 1.407(10) . ?
C103 Fe5 2.037(6) . ?
C23 C28 1.377(9) . ?
C23 C24 1.379(9) . ?
C23 P1 1.821(6) . ?
C108 C109 1.415(10) . ?
C108 Fe5 2.049(7) . ?
C2 C3 1.394(8) . ?
C2 C1 1.398(9) . ?
C7 C11 1.429(11) . ?
C7 C8 1.443(9) . ?
C7 C1 1.473(9) . ?
C7 Fe1 2.061(6) . ?
C59 C60 1.409(9) . ?
C59 C58 1.409(10) . ?
C59 Fe3 2.020(7) . ?
C33 C29 1.425(9) . ?
C33 C32 1.434(9) . ?
C33 Fe2 2.052(6) . ?
C45 C50 1.386(9) . ?
C45 C46 1.391(9) . ?
C45 P2 1.795(7) . ?
C1 C6 1.392(10) . ?
C15 C16 1.410(9) . ?
C15 C14 1.429(10) . ?
C15 Fe1 2.051(7) . ?
C84 C88 1.440(8) . ?
C84 P4 1.782(6) . ?
C84 Fe4 2.042(6) . ?
C136 C137 1.373(9) . ?
C3 C4 1.385(9) . ?
C3 C29 1.484(9) . ?
C57 C58 1.409(9) . ?
C57 Fe3 2.034(6) . ?
C123 C124 1.432(9) . ?
C123 C127 1.435(9) . ?
C123 Fe6 2.075(6) . ?
C17 C18 1.368(9) . ?
C17 C22 1.395(9) . ?
C17 P1 1.796(7) . ?
C127 C126 1.411(10) . ?
C127 Fe6 2.057(6) . ?
C128 C129 1.417(8) . ?
C128 P6 1.774(7) . ?
C128 Fe6 2.043(6) . ?
C96 C95 1.372(9) . ?
C96 C97 1.405(9) . ?
C38 C37 1.423(10) . ?
C38 C34 1.434(10) . ?
C38 Fe2 2.036(7) . ?
C75 C74 1.395(9) . ?
C75 C101 1.478(9) . ?
C88 C87 1.420(9) . ?
C88 Fe4 2.029(6) . ?
C101 C105 1.416(9) . ?
C101 C102 1.447(9) . ?
C101 Fe5 2.047(6) . ?
C104 C105 1.432(9) . ?
C104 Fe5 2.045(7) . ?
C6 C5 1.394(9) . ?
C109 C110 1.419(10) . ?
C109 Fe5 2.037(7) . ?
C40 C41 1.387(9) . ?
C40 C39 1.391(10) . ?
C124 C125 1.426(9) . ?
C124 Fe6 2.052(7) . ?
C25 C26 1.368(11) . ?
C25 C24 1.390(9) . ?
C43 C42 1.349(11) . ?
C43 C44 1.386(8) . ?
C20 C21 1.366(12) . ?
C20 C19 1.375(12) . ?
C95 C100 1.371(8) . ?
C95 P4 1.802(6) . ?
C82 C81 1.392(10) . ?
C82 Fe4 2.059(7) . ?
C110 Fe5 2.024(6) . ?
C39 C44 1.392(9) . ?
C39 P2 1.822(6) . ?
C99 C98 1.330(10) . ?
C99 C100 1.392(10) . ?
C205 C204 1.324(11) . ?
C205 C200 1.400(9) . ?
C53 C54 1.406(10) . ?
C53 C52 1.410(10) . ?
C53 Fe3 2.046(7) . ?
C35 C36 1.407(10) . ?
C35 C34 1.441(9) . ?
C35 Fe2 2.045(7) . ?
C133 C134 1.390(8) . ?
C133 C138 1.406(9) . ?
C133 P6 1.790(7) . ?
C144 C143 1.388(9) . ?
C60 Fe3 2.041(6) . ?
C87 Fe4 2.035(7) . ?
C143 C142 1.342(11) . ?
C13 C14 1.441(9) . ?
C13 Fe1 2.023(7) . ?
C16 Fe1 2.064(7) . ?
C27 C26 1.359(11) . ?
C27 C28 1.393(9) . ?
C58 Fe3 2.023(7) . ?
C129 C130 1.431(10) . ?
C129 Fe6 2.038(6) . ?
C34 P2 1.772(8) . ?
C34 Fe2 2.029(7) . ?
C22 C21 1.393(11) . ?
C138 C137 1.372(9) . ?
C80 C81 1.417(9) . ?
C80 Fe4 2.036(6) . ?
C61 C62 1.384(9) . ?
C61 C66 1.386(10) . ?
C61 P3 1.802(7) . ?
C121 C120 1.371(11) . ?
C121 C122 1.386(9) . ?
C5 C4 1.402(9) . ?
C117 C122 1.378(10) . ?
C117 P5 1.815(6) . ?
C8 C9 1.405(11) . ?
C8 Fe1 2.052(7) . ?
C115 C114 1.368(11) . ?
C115 C116 1.376(10) . ?
C125 C126 1.433(10) . ?
C125 Fe6 2.039(7) . ?
C141 C142 1.377(11) . ?
C32 C31 1.407(10) . ?
C32 Fe2 2.036(7) . ?
C54 Fe3 2.041(7) . ?
C48 C47 1.358(10) . ?
C48 C49 1.381(10) . ?
C113 C114 1.364(11) . ?
C113 C112 1.381(10) . ?
C102 Fe5 2.013(6) . ?
C11 C10 1.438(10) . ?
C11 Fe1 2.033(7) . ?
C14 Fe1 2.068(7) . ?
C30 C31 1.423(9) . ?
C30 C29 1.429(10) . ?
C30 Fe2 2.054(7) . ?
C37 C36 1.389(10) . ?
C37 Fe2 2.052(8) . ?
C120 C119 1.345(11) . ?
C201 C202 1.348(12) . ?
C201 C200 1.387(9) . ?
C97 C98 1.375(10) . ?
C200 C206 1.473(11) . ?
C19 C18 1.379(11) . ?
C62 C63 1.377(12) . ?
C131 C130 1.388(10) . ?
C131 Fe6 2.062(7) . ?
C105 Fe5 2.042(7) . ?
C90 C91 1.382(8) . ?
C93 C92 1.358(10) . ?
C91 C92 1.367(10) . ?
C126 Fe6 2.029(7) . ?
C47 C46 1.389(9) . ?
C29 Fe2 2.067(6) . ?
C65 C66 1.412(10) . ?
C52 Fe3 2.056(7) . ?
C67 C72 1.374(10) . ?
C67 C68 1.406(12) . ?
C67 P3 1.801(8) . ?
C50 C49 1.375(9) . ?
C41 C42 1.391(11) . ?
C36 Fe2 2.055(7) . ?
C31 Fe2 2.042(7) . ?
C71 C70 1.370(16) . ?
C71 C72 1.390(13) . ?
C81 Fe4 2.044(7) . ?
C69 C70 1.338(15) . ?
C69 C68 1.377(11) . ?
C9 C10 1.388(12) . ?
C9 Fe1 2.053(7) . ?
C10 Fe1 2.046(8) . ?
C130 Fe6 2.057(7) . ?
P2 Au2 2.2992(18) . ?
P4 Au1 2.2985(16) . ?
P5 Au3 2.3016(16) . ?
P3 Au2 2.2984(19) . ?
P6 Au3 2.3003(16) . ?
P1 Au1 2.2950(17) . ?

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
C54 C55 C51 109.2(7) . . ?
C54 C55 Fe3 70.3(4) . . ?
C51 C55 Fe3 69.9(4) . . ?
C136 C135 C134 119.8(7) . . ?
C65 C64 C63 119.9(9) . . ?
C110 C106 C107 106.6(6) . . ?
C110 C106 P5 127.7(5) . . ?
C107 C106 P5 125.6(5) . . ?
C110 C106 Fe5 69.4(3) . . ?
C107 C106 Fe5 69.7(3) . . ?
P5 C106 Fe5 129.8(3) . . ?
C202 C203 C204 119.4(9) . . ?
C60 C56 C57 107.9(6) . . ?
C60 C56 P3 125.0(5) . . ?
C57 C56 P3 127.1(5) . . ?
C60 C56 Fe3 69.9(3) . . ?
C57 C56 Fe3 69.6(3) . . ?
P3 C56 Fe3 127.6(3) . . ?
C144 C139 C140 120.9(6) . . ?
C144 C139 P6 123.2(5) . . ?
C140 C139 P6 115.9(5) . . ?
C90 C89 C94 119.8(6) . . ?
C90 C89 P4 118.7(5) . . ?
C94 C89 P4 121.4(5) . . ?
C131 C132 C128 108.1(6) . . ?
C131 C132 Fe6 70.6(4) . . ?
C128 C132 Fe6 69.1(3) . . ?
C78 C77 C76 118.6(6) . . ?
C78 C77 C123 120.3(6) . . ?
C76 C77 C123 121.1(6) . . ?
C117 C118 C119 118.4(7) . . ?
C112 C111 C116 119.5(6) . . ?
C112 C111 P5 121.6(5) . . ?
C116 C111 P5 118.7(5) . . ?
C108 C107 C106 109.3(6) . . ?
C108 C107 Fe5 70.6(4) . . ?
C106 C107 Fe5 68.9(3) . . ?
C139 C140 C141 119.3(7) . . ?
C86 C85 C84 108.3(6) . . ?
C86 C85 Fe4 69.3(4) . . ?
C84 C85 Fe4 69.3(3) . . ?
C13 C12 C16 107.6(6) . . ?
C13 C12 P1 125.5(5) . . ?
C16 C12 P1 126.9(5) . . ?
C13 C12 Fe1 68.9(4) . . ?
C16 C12 Fe1 70.3(3) . . ?
P1 C12 Fe1 126.8(3) . . ?
C89 C94 C93 119.0(6) . . ?
C85 C86 C87 109.2(6) . . ?
C85 C86 Fe4 70.8(4) . . ?
C87 C86 Fe4 69.8(4) . . ?
C83 C79 C80 106.1(6) . . ?
C83 C79 C73 127.4(6) . . ?
C80 C79 C73 126.4(6) . . ?
C83 C79 Fe4 68.5(3) . . ?
C80 C79 Fe4 68.2(4) . . ?
C73 C79 Fe4 130.3(5) . . ?
C74 C73 C78 118.3(6) . . ?
C74 C73 C79 119.8(6) . . ?
C78 C73 C79 121.7(6) . . ?
C55 C51 C52 106.6(7) . . ?
C55 C51 C5 126.2(7) . . ?
C52 C51 C5 127.2(6) . . ?
C55 C51 Fe3 69.1(4) . . ?
C52 C51 Fe3 70.3(4) . . ?
C5 C51 Fe3 126.2(5) . . ?
C82 C83 C79 109.6(6) . . ?
C82 C83 Fe4 70.4(4) . . ?
C79 C83 Fe4 71.1(4) . . ?
C75 C76 C77 121.4(6) . . ?
C104 C103 C102 108.8(7) . . ?
C104 C103 Fe5 70.4(4) . . ?
C102 C103 Fe5 68.8(4) . . ?
C28 C23 C24 119.2(6) . . ?
C28 C23 P1 122.8(5) . . ?
C24 C23 P1 118.0(5) . . ?
C107 C108 C109 107.7(6) . . ?
C107 C108 Fe5 69.4(4) . . ?
C109 C108 Fe5 69.3(4) . . ?
C3 C2 C1 119.5(7) . . ?
C11 C7 C8 106.3(7) . . ?
C11 C7 C1 126.7(7) . . ?
C8 C7 C1 126.9(8) . . ?
C11 C7 Fe1 68.5(4) . . ?
C8 C7 Fe1 69.1(4) . . ?
C1 C7 Fe1 129.2(5) . . ?
C60 C59 C58 108.8(7) . . ?
C60 C59 Fe3 70.5(4) . . ?
C58 C59 Fe3 69.7(4) . . ?
C29 C33 C32 107.8(7) . . ?
C29 C33 Fe2 70.3(4) . . ?
C32 C33 Fe2 68.9(4) . . ?
C50 C45 C46 120.4(6) . . ?
C50 C45 P2 121.1(5) . . ?
C46 C45 P2 118.5(5) . . ?
C6 C1 C2 119.8(6) . . ?
C6 C1 C7 119.4(6) . . ?
C2 C1 C7 120.7(7) . . ?
C16 C15 C14 109.2(6) . . ?
C16 C15 Fe1 70.4(4) . . ?
C14 C15 Fe1 70.3(4) . . ?
C85 C84 C88 107.1(5) . . ?
C85 C84 P4 129.4(5) . . ?
C88 C84 P4 123.6(5) . . ?
C85 C84 Fe4 70.0(3) . . ?
C88 C84 Fe4 68.8(3) . . ?
P4 C84 Fe4 126.1(3) . . ?
C135 C136 C137 121.4(7) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 C29 120.1(6) . . ?
C2 C3 C29 120.1(6) . . ?
C77 C78 C73 121.5(6) . . ?
C58 C57 C56 107.3(7) . . ?
C58 C57 Fe3 69.3(4) . . ?
C56 C57 Fe3 69.1(3) . . ?
C124 C123 C127 107.5(6) . . ?
C124 C123 C77 126.3(6) . . ?
C127 C123 C77 126.1(6) . . ?
C124 C123 Fe6 68.8(4) . . ?
C127 C123 Fe6 69.0(4) . . ?
C77 C123 Fe6 129.5(4) . . ?
C18 C17 C22 119.1(7) . . ?
C18 C17 P1 122.7(5) . . ?
C22 C17 P1 118.1(5) . . ?
C126 C127 C123 107.6(7) . . ?
C126 C127 Fe6 68.7(4) . . ?
C123 C127 Fe6 70.3(4) . . ?
C129 C128 C132 106.4(6) . . ?
C129 C128 P6 129.1(5) . . ?
C132 C128 P6 124.4(5) . . ?
C129 C128 Fe6 69.5(4) . . ?
C132 C128 Fe6 69.2(3) . . ?
P6 C128 Fe6 129.1(3) . . ?
C95 C96 C97 119.9(6) . . ?
C37 C38 C34 107.5(7) . . ?
C37 C38 Fe2 70.2(4) . . ?
C34 C38 Fe2 69.1(4) . . ?
C76 C75 C74 118.9(6) . . ?
C76 C75 C101 121.1(6) . . ?
C74 C75 C101 119.9(6) . . ?
C87 C88 C84 107.6(6) . . ?
C87 C88 Fe4 69.8(4) . . ?
C84 C88 Fe4 69.8(3) . . ?
C105 C101 C102 106.0(6) . . ?
C105 C101 C75 128.4(6) . . ?
C102 C101 C75 125.5(6) . . ?
C105 C101 Fe5 69.5(3) . . ?
C102 C101 Fe5 67.9(3) . . ?
C75 C101 Fe5 124.4(4) . . ?
C103 C104 C105 107.9(7) . . ?
C103 C104 Fe5 69.8(4) . . ?
C105 C104 Fe5 69.4(4) . . ?
C1 C6 C5 121.6(6) . . ?
C73 C74 C75 121.3(6) . . ?
C108 C109 C110 108.7(6) . . ?
C108 C109 Fe5 70.2(4) . . ?
C110 C109 Fe5 69.1(4) . . ?
C41 C40 C39 120.0(7) . . ?
C125 C124 C123 108.8(6) . . ?
C125 C124 Fe6 69.1(4) . . ?
C123 C124 Fe6 70.6(4) . . ?
C26 C25 C24 119.7(7) . . ?
C42 C43 C44 119.7(7) . . ?
C21 C20 C19 118.6(9) . . ?
C100 C95 C96 119.4(6) . . ?
C100 C95 P4 120.3(5) . . ?
C96 C95 P4 120.3(5) . . ?
C81 C82 C83 106.9(6) . . ?
C81 C82 Fe4 69.6(4) . . ?
C83 C82 Fe4 69.2(4) . . ?
C109 C110 C106 107.7(6) . . ?
C109 C110 Fe5 70.0(4) . . ?
C106 C110 Fe5 69.2(3) . . ?
C40 C39 C44 119.2(6) . . ?
C40 C39 P2 117.4(5) . . ?
C44 C39 P2 123.4(6) . . ?
C98 C99 C100 120.1(7) . . ?
C204 C205 C200 121.3(8) . . ?
C54 C53 C52 109.2(7) . . ?
C54 C53 Fe3 69.7(4) . . ?
C52 C53 Fe3 70.3(4) . . ?
C36 C35 C34 107.4(7) . . ?
C36 C35 Fe2 70.3(4) . . ?
C34 C35 Fe2 68.7(4) . . ?
C134 C133 C138 118.9(6) . . ?
C134 C133 P6 120.5(5) . . ?
C138 C133 P6 120.7(5) . . ?
C139 C144 C143 117.9(7) . . ?
C135 C134 C133 120.3(7) . . ?
C59 C60 C56 107.3(6) . . ?
C59 C60 Fe3 68.9(4) . . ?
C56 C60 Fe3 68.9(4) . . ?
C86 C87 C88 107.8(6) . . ?
C86 C87 Fe4 69.6(4) . . ?
C88 C87 Fe4 69.3(4) . . ?
C142 C143 C144 122.1(7) . . ?
C12 C13 C14 108.8(7) . . ?
C12 C13 Fe1 70.3(4) . . ?
C14 C13 Fe1 71.1(4) . . ?
C23 C24 C25 120.2(7) . . ?
C15 C16 C12 107.9(6) . . ?
C15 C16 Fe1 69.5(4) . . ?
C12 C16 Fe1 68.7(4) . . ?
C26 C27 C28 119.8(8) . . ?
C57 C58 C59 108.7(6) . . ?
C57 C58 Fe3 70.1(4) . . ?
C59 C58 Fe3 69.5(4) . . ?
C128 C129 C130 108.1(6) . . ?
C128 C129 Fe6 69.9(4) . . ?
C130 C129 Fe6 70.3(4) . . ?
C38 C34 C35 107.0(7) . . ?
C38 C34 P2 128.5(5) . . ?
C35 C34 P2 124.4(6) . . ?
C38 C34 Fe2 69.6(4) . . ?
C35 C34 Fe2 69.9(4) . . ?
P2 C34 Fe2 128.2(3) . . ?
C21 C22 C17 119.3(7) . . ?
C137 C138 C133 119.7(6) . . ?
C81 C80 C79 107.8(7) . . ?
C81 C80 Fe4 70.0(4) . . ?
C79 C80 Fe4 71.2(4) . . ?
C62 C61 C66 118.9(7) . . ?
C62 C61 P3 119.8(6) . . ?
C66 C61 P3 121.3(5) . . ?
C120 C121 C122 118.5(8) . . ?
C6 C5 C4 117.5(7) . . ?
C6 C5 C51 120.2(6) . . ?
C4 C5 C51 122.3(6) . . ?
C205 C204 C203 120.0(9) . . ?
C122 C117 C118 119.7(6) . . ?
C122 C117 P5 120.8(5) . . ?
C118 C117 P5 119.3(5) . . ?
C3 C4 C5 121.8(6) . . ?
C9 C8 C7 108.3(8) . . ?
C9 C8 Fe1 70.0(4) . . ?
C7 C8 Fe1 69.8(4) . . ?
C114 C115 C116 120.0(8) . . ?
C124 C125 C126 106.6(7) . . ?
C124 C125 Fe6 70.1(4) . . ?
C126 C125 Fe6 69.0(4) . . ?
C142 C141 C140 119.0(8) . . ?
C31 C32 C33 108.4(6) . . ?
C31 C32 Fe2 70.0(4) . . ?
C33 C32 Fe2 70.0(4) . . ?
C53 C54 C55 107.1(7) . . ?
C53 C54 Fe3 70.1(4) . . ?
C55 C54 Fe3 69.0(4) . . ?
C47 C48 C49 121.0(7) . . ?
C114 C113 C112 120.0(8) . . ?
C103 C102 C101 108.4(7) . . ?
C103 C102 Fe5 70.6(4) . . ?
C101 C102 Fe5 70.4(3) . . ?
C115 C116 C111 119.6(7) . . ?
C7 C11 C10 108.0(8) . . ?
C7 C11 Fe1 70.6(4) . . ?
C10 C11 Fe1 69.8(4) . . ?
C15 C14 C13 106.4(7) . . ?
C15 C14 Fe1 69.1(4) . . ?
C13 C14 Fe1 67.7(4) . . ?
C31 C30 C29 108.4(7) . . ?
C31 C30 Fe2 69.2(4) . . ?
C29 C30 Fe2 70.2(4) . . ?
C20 C21 C22 121.3(8) . . ?
C36 C37 C38 108.4(8) . . ?
C36 C37 Fe2 70.3(5) . . ?
C38 C37 Fe2 69.0(4) . . ?
C119 C120 C121 121.7(7) . . ?
C202 C201 C200 120.4(8) . . ?
C98 C97 C96 118.7(7) . . ?
C99 C98 C97 121.6(7) . . ?
C201 C200 C205 117.8(7) . . ?
C201 C200 C206 121.0(7) . . ?
C205 C200 C206 121.2(7) . . ?
C20 C19 C18 121.0(8) . . ?
C63 C62 C61 120.2(10) . . ?
C130 C131 C132 108.6(7) . . ?
C130 C131 Fe6 70.1(4) . . ?
C132 C131 Fe6 69.2(4) . . ?
C101 C105 C104 108.8(7) . . ?
C101 C105 Fe5 69.9(4) . . ?
C104 C105 Fe5 69.6(4) . . ?
C95 C100 C99 120.3(7) . . ?
C89 C90 C91 120.2(7) . . ?
C92 C93 C94 120.6(7) . . ?
C92 C91 C90 119.9(7) . . ?
C27 C26 C25 120.7(7) . . ?
C43 C44 C39 120.4(7) . . ?
C127 C126 C125 109.5(7) . . ?
C127 C126 Fe6 70.9(4) . . ?
C125 C126 Fe6 69.8(4) . . ?
C48 C47 C46 120.1(7) . . ?
C143 C142 C141 120.7(7) . . ?
C33 C29 C30 107.4(6) . . ?
C33 C29 C3 127.1(7) . . ?
C30 C29 C3 125.5(6) . . ?
C33 C29 Fe2 69.2(3) . . ?
C30 C29 Fe2 69.2(4) . . ?
C3 C29 Fe2 127.5(4) . . ?
C64 C65 C66 122.9(10) . . ?
C53 C52 C51 107.9(7) . . ?
C53 C52 Fe3 69.5(4) . . ?
C51 C52 Fe3 68.8(4) . . ?
C72 C67 C68 118.7(8) . . ?
C72 C67 P3 120.1(7) . . ?
C68 C67 P3 121.0(6) . . ?
C49 C50 C45 119.4(7) . . ?
C40 C41 C42 119.1(8) . . ?
C37 C36 C35 109.6(7) . . ?
C37 C36 Fe2 70.1(4) . . ?
C35 C36 Fe2 69.5(4) . . ?
C32 C31 C30 108.0(7) . . ?
C32 C31 Fe2 69.6(4) . . ?
C30 C31 Fe2 70.1(4) . . ?
C138 C137 C136 119.9(7) . . ?
C61 C66 C65 117.6(8) . . ?
C47 C46 C45 119.0(7) . . ?
C70 C71 C72 122.6(11) . . ?
C23 C28 C27 120.3(7) . . ?
C82 C81 C80 109.6(7) . . ?
C82 C81 Fe4 70.7(4) . . ?
C80 C81 Fe4 69.4(4) . . ?
C43 C42 C41 121.6(7) . . ?
C117 C122 C121 121.2(7) . . ?
C113 C114 C115 120.9(8) . . ?
C113 C112 C111 119.8(7) . . ?
C93 C92 C91 120.4(6) . . ?
C50 C49 C48 119.9(7) . . ?
C70 C69 C68 123.0(11) . . ?
C64 C63 C62 120.5(10) . . ?
C10 C9 C8 109.4(7) . . ?
C10 C9 Fe1 69.9(5) . . ?
C8 C9 Fe1 70.0(4) . . ?
C17 C18 C19 120.6(7) . . ?
C120 C119 C118 120.6(7) . . ?
C9 C10 C11 107.9(8) . . ?
C9 C10 Fe1 70.5(5) . . ?
C11 C10 Fe1 68.9(4) . . ?
C69 C68 C67 119.2(9) . . ?
C69 C70 C71 117.6(10) . . ?
C131 C130 C129 108.8(6) . . ?
C131 C130 Fe6 70.5(4) . . ?
C129 C130 Fe6 68.8(4) . . ?
C67 C72 C71 118.9(10) . . ?
C201 C202 C203 121.0(9) . . ?
C34 P2 C45 107.3(3) . . ?
C34 P2 C39 106.2(3) . . ?
C45 P2 C39 105.0(3) . . ?
C34 P2 Au2 112.7(2) . . ?
C45 P2 Au2 118.2(2) . . ?
C39 P2 Au2 106.6(2) . . ?
C84 P4 C95 106.9(3) . . ?
C84 P4 C89 106.6(3) . . ?
C95 P4 C89 106.4(3) . . ?
C84 P4 Au1 108.7(2) . . ?
C95 P4 Au1 117.5(2) . . ?
C89 P4 Au1 110.1(2) . . ?
C106 P5 C111 106.9(3) . . ?
C106 P5 C117 104.0(3) . . ?
C111 P5 C117 106.7(3) . . ?
C106 P5 Au3 113.7(2) . . ?
C111 P5 Au3 117.9(2) . . ?
C117 P5 Au3 106.6(2) . . ?
C56 P3 C67 105.6(3) . . ?
C56 P3 C61 105.7(3) . . ?
C67 P3 C61 106.9(3) . . ?
C56 P3 Au2 115.4(2) . . ?
C67 P3 Au2 119.7(3) . . ?
C61 P3 Au2 102.4(2) . . ?
C128 P6 C133 106.4(3) . . ?
C128 P6 C139 105.7(3) . . ?
C133 P6 C139 105.7(3) . . ?
C128 P6 Au3 113.1(2) . . ?
C133 P6 Au3 119.6(2) . . ?
C139 P6 Au3 105.3(2) . . ?
C12 P1 C17 105.6(3) . . ?
C12 P1 C23 105.6(3) . . ?
C17 P1 C23 107.0(3) . . ?
C12 P1 Au1 112.3(2) . . ?
C17 P1 Au1 114.1(2) . . ?
C23 P1 Au1 111.7(2) . . ?
C88 Fe4 C86 68.6(3) . . ?
C88 Fe4 C87 40.9(3) . . ?
C86 Fe4 C87 40.6(3) . . ?
C88 Fe4 C80 120.2(3) . . ?
C86 Fe4 C80 121.5(3) . . ?
C87 Fe4 C80 104.8(3) . . ?
C88 Fe4 C84 41.4(2) . . ?
C86 Fe4 C84 68.3(3) . . ?
C87 Fe4 C84 69.0(2) . . ?
C80 Fe4 C84 158.0(3) . . ?
C88 Fe4 C83 161.3(3) . . ?
C86 Fe4 C83 123.5(3) . . ?
C87 Fe4 C83 157.4(3) . . ?
C80 Fe4 C83 67.9(3) . . ?
C84 Fe4 C83 125.5(2) . . ?
C88 Fe4 C81 107.2(3) . . ?
C86 Fe4 C81 158.2(3) . . ?
C87 Fe4 C81 122.2(3) . . ?
C80 Fe4 C81 40.6(3) . . ?
C84 Fe4 C81 123.6(3) . . ?
C83 Fe4 C81 67.0(3) . . ?
C88 Fe4 C85 68.8(3) . . ?
C86 Fe4 C85 40.0(3) . . ?
C87 Fe4 C85 68.1(3) . . ?
C80 Fe4 C85 158.3(3) . . ?
C84 Fe4 C85 40.8(2) . . ?
C83 Fe4 C85 110.3(3) . . ?
C81 Fe4 C85 160.4(3) . . ?
C88 Fe4 C82 123.9(3) . . ?
C86 Fe4 C82 160.1(3) . . ?
C87 Fe4 C82 158.8(3) . . ?
C80 Fe4 C82 68.2(3) . . ?
C84 Fe4 C82 109.6(3) . . ?
C83 Fe4 C82 40.4(3) . . ?
C81 Fe4 C82 39.7(3) . . ?
C85 Fe4 C82 125.5(3) . . ?
C88 Fe4 C79 156.0(3) . . ?
C86 Fe4 C79 106.9(3) . . ?
C87 Fe4 C79 120.3(3) . . ?
C80 Fe4 C79 40.6(3) . . ?
C84 Fe4 C79 160.8(3) . . ?
C83 Fe4 C79 40.4(3) . . ?
C81 Fe4 C79 67.8(3) . . ?
C85 Fe4 C79 123.8(3) . . ?
C82 Fe4 C79 68.2(3) . . ?
C102 Fe5 C106 173.2(3) . . ?
C102 Fe5 C110 140.6(3) . . ?
C106 Fe5 C110 41.5(2) . . ?
C102 Fe5 C107 131.9(3) . . ?
C106 Fe5 C107 41.4(2) . . ?
C110 Fe5 C107 68.9(3) . . ?
C102 Fe5 C109 108.8(3) . . ?
C106 Fe5 C109 69.1(3) . . ?
C110 Fe5 C109 40.9(3) . . ?
C107 Fe5 C109 67.9(3) . . ?
C102 Fe5 C103 40.7(3) . . ?
C106 Fe5 C103 145.9(3) . . ?
C110 Fe5 C103 113.0(3) . . ?
C107 Fe5 C103 170.3(3) . . ?
C109 Fe5 C103 107.0(3) . . ?
C102 Fe5 C105 68.7(3) . . ?
C106 Fe5 C105 113.9(3) . . ?
C110 Fe5 C105 138.8(3) . . ?
C107 Fe5 C105 117.2(3) . . ?
C109 Fe5 C105 174.9(3) . . ?
C103 Fe5 C105 68.1(3) . . ?
C102 Fe5 C104 68.2(3) . . ?
C106 Fe5 C104 118.0(3) . . ?
C110 Fe5 C104 111.9(3) . . ?
C107 Fe5 C104 149.3(3) . . ?
C109 Fe5 C104 134.1(3) . . ?
C103 Fe5 C104 39.9(3) . . ?
C105 Fe5 C104 41.0(3) . . ?
C102 Fe5 C101 41.7(3) . . ?
C106 Fe5 C101 136.2(3) . . ?
C110 Fe5 C101 177.6(3) . . ?
C107 Fe5 C101 109.2(3) . . ?
C109 Fe5 C101 140.1(3) . . ?
C103 Fe5 C101 69.1(3) . . ?
C105 Fe5 C101 40.5(3) . . ?
C104 Fe5 C101 68.9(3) . . ?
C102 Fe5 C108 105.0(3) . . ?
C106 Fe5 C108 69.1(3) . . ?
C110 Fe5 C108 68.9(3) . . ?
C107 Fe5 C108 40.1(3) . . ?
C109 Fe5 C108 40.5(3) . . ?
C103 Fe5 C108 130.9(3) . . ?
C105 Fe5 C108 143.8(3) . . ?
C104 Fe5 C108 170.7(3) . . ?
C101 Fe5 C108 110.7(3) . . ?
C59 Fe3 C58 40.8(3) . . ?
C59 Fe3 C55 105.7(3) . . ?
C58 Fe3 C55 111.0(3) . . ?
C59 Fe3 C56 68.8(3) . . ?
C58 Fe3 C56 68.8(3) . . ?
C55 Fe3 C56 172.2(3) . . ?
C59 Fe3 C57 68.8(3) . . ?
C58 Fe3 C57 40.6(3) . . ?
C55 Fe3 C57 143.0(3) . . ?
C56 Fe3 C57 41.3(2) . . ?
C59 Fe3 C51 112.3(3) . . ?
C58 Fe3 C51 142.6(3) . . ?
C55 Fe3 C51 41.0(3) . . ?
C56 Fe3 C51 134.8(3) . . ?
C57 Fe3 C51 175.8(3) . . ?
C59 Fe3 C54 129.7(3) . . ?
C58 Fe3 C54 106.4(3) . . ?
C55 Fe3 C54 40.7(3) . . ?
C56 Fe3 C54 147.1(3) . . ?
C57 Fe3 C54 113.6(3) . . ?
C51 Fe3 C54 69.1(3) . . ?
C59 Fe3 C60 40.6(2) . . ?
C58 Fe3 C60 68.6(3) . . ?
C55 Fe3 C60 131.1(3) . . ?
C56 Fe3 C60 41.2(3) . . ?
C57 Fe3 C60 69.2(3) . . ?
C51 Fe3 C60 108.8(3) . . ?
C54 Fe3 C60 169.4(3) . . ?
C59 Fe3 C53 169.7(3) . . ?
C58 Fe3 C53 132.7(3) . . ?
C55 Fe3 C53 67.8(3) . . ?
C56 Fe3 C53 118.5(3) . . ?
C57 Fe3 C53 111.3(3) . . ?
C51 Fe3 C53 68.5(3) . . ?
C54 Fe3 C53 40.2(3) . . ?
C60 Fe3 C53 149.6(3) . . ?
C59 Fe3 C52 146.2(3) . . ?
C58 Fe3 C52 172.9(3) . . ?
C55 Fe3 C52 68.1(3) . . ?
C56 Fe3 C52 113.1(3) . . ?
C57 Fe3 C52 136.3(3) . . ?
C51 Fe3 C52 40.9(3) . . ?
C54 Fe3 C52 68.1(3) . . ?
C60 Fe3 C52 117.5(3) . . ?
C53 Fe3 C52 40.2(3) . . ?
C126 Fe6 C129 113.2(3) . . ?
C126 Fe6 C125 41.2(3) . . ?
C129 Fe6 C125 107.8(3) . . ?
C126 Fe6 C128 146.4(3) . . ?
C129 Fe6 C128 40.6(2) . . ?
C125 Fe6 C128 116.0(3) . . ?
C126 Fe6 C132 168.3(3) . . ?
C129 Fe6 C132 68.5(3) . . ?
C125 Fe6 C132 150.3(3) . . ?
C128 Fe6 C132 41.6(2) . . ?
C126 Fe6 C124 68.3(3) . . ?
C129 Fe6 C124 133.4(3) . . ?
C125 Fe6 C124 40.8(3) . . ?
C128 Fe6 C124 111.9(3) . . ?
C132 Fe6 C124 119.6(3) . . ?
C126 Fe6 C130 106.0(3) . . ?
C129 Fe6 C130 40.9(3) . . ?
C125 Fe6 C130 130.2(3) . . ?
C128 Fe6 C130 68.4(3) . . ?
C132 Fe6 C130 67.3(3) . . ?
C124 Fe6 C130 170.7(3) . . ?
C126 Fe6 C127 40.4(3) . . ?
C129 Fe6 C127 144.0(3) . . ?
C125 Fe6 C127 69.1(3) . . ?
C128 Fe6 C127 173.1(3) . . ?
C132 Fe6 C127 131.8(3) . . ?
C124 Fe6 C127 68.5(3) . . ?
C130 Fe6 C127 112.4(3) . . ?
C126 Fe6 C131 128.7(3) . . ?
C129 Fe6 C131 68.0(3) . . ?
C125 Fe6 C131 167.9(3) . . ?
C128 Fe6 C131 68.7(3) . . ?
C132 Fe6 C131 40.1(3) . . ?
C124 Fe6 C131 149.9(3) . . ?
C130 Fe6 C131 39.4(3) . . ?
C127 Fe6 C131 107.3(3) . . ?
C126 Fe6 C123 68.0(3) . . ?
C129 Fe6 C123 173.7(3) . . ?
C125 Fe6 C123 68.8(3) . . ?
C128 Fe6 C123 135.4(2) . . ?
C132 Fe6 C123 111.6(2) . . ?
C124 Fe6 C123 40.6(3) . . ?
C130 Fe6 C123 145.4(3) . . ?
C127 Fe6 C123 40.6(3) . . ?
C131 Fe6 C123 116.5(3) . . ?
C13 Fe1 C11 122.5(3) . . ?
C13 Fe1 C12 40.8(3) . . ?
C11 Fe1 C12 160.3(3) . . ?
C13 Fe1 C10 107.6(3) . . ?
C11 Fe1 C10 41.3(3) . . ?
C12 Fe1 C10 124.8(3) . . ?
C13 Fe1 C15 68.7(3) . . ?
C11 Fe1 C15 119.7(3) . . ?
C12 Fe1 C15 68.5(3) . . ?
C10 Fe1 C15 156.5(3) . . ?
C13 Fe1 C8 159.0(3) . . ?
C11 Fe1 C8 68.5(3) . . ?
C12 Fe1 C8 123.8(3) . . ?
C10 Fe1 C8 67.6(4) . . ?
C15 Fe1 C8 124.1(3) . . ?
C13 Fe1 C9 123.4(3) . . ?
C11 Fe1 C9 68.0(3) . . ?
C12 Fe1 C9 110.3(3) . . ?
C10 Fe1 C9 39.6(3) . . ?
C15 Fe1 C9 161.4(4) . . ?
C8 Fe1 C9 40.0(3) . . ?
C13 Fe1 C7 158.5(3) . . ?
C11 Fe1 C7 40.9(3) . . ?
C12 Fe1 C7 158.4(3) . . ?
C10 Fe1 C7 68.8(3) . . ?
C15 Fe1 C7 105.7(3) . . ?
C8 Fe1 C7 41.1(3) . . ?
C9 Fe1 C7 68.3(3) . . ?
C13 Fe1 C16 68.6(3) . . ?
C11 Fe1 C16 155.7(3) . . ?
C12 Fe1 C16 41.0(2) . . ?
C10 Fe1 C16 162.1(3) . . ?
C15 Fe1 C16 40.1(3) . . ?
C8 Fe1 C16 109.3(3) . . ?
C9 Fe1 C16 126.8(3) . . ?
C7 Fe1 C16 121.3(3) . . ?
C13 Fe1 C14 41.2(3) . . ?
C11 Fe1 C14 104.9(3) . . ?
C12 Fe1 C14 68.8(3) . . ?
C10 Fe1 C14 121.3(4) . . ?
C15 Fe1 C14 40.6(3) . . ?
C8 Fe1 C14 159.1(3) . . ?
C9 Fe1 C14 157.7(4) . . ?
C7 Fe1 C14 121.1(3) . . ?
C16 Fe1 C14 68.2(3) . . ?
C34 Fe2 C32 116.2(3) . . ?
C34 Fe2 C38 41.3(3) . . ?
C32 Fe2 C38 108.2(3) . . ?
C34 Fe2 C31 146.0(3) . . ?
C32 Fe2 C31 40.4(3) . . ?
C38 Fe2 C31 112.7(3) . . ?
C34 Fe2 C35 41.4(3) . . ?
C32 Fe2 C35 149.7(3) . . ?
C38 Fe2 C35 69.0(3) . . ?
C31 Fe2 C35 169.7(3) . . ?
C34 Fe2 C33 111.1(3) . . ?
C32 Fe2 C33 41.1(3) . . ?
C38 Fe2 C33 133.6(3) . . ?
C31 Fe2 C33 68.5(3) . . ?
C35 Fe2 C33 118.2(3) . . ?
C34 Fe2 C37 68.8(3) . . ?
C32 Fe2 C37 130.7(3) . . ?
C38 Fe2 C37 40.7(3) . . ?
C31 Fe2 C37 106.5(3) . . ?
C35 Fe2 C37 67.8(3) . . ?
C33 Fe2 C37 171.4(3) . . ?
C34 Fe2 C30 173.2(3) . . ?
C32 Fe2 C30 68.1(3) . . ?
C38 Fe2 C30 144.1(3) . . ?
C31 Fe2 C30 40.7(3) . . ?
C35 Fe2 C30 132.4(3) . . ?
C33 Fe2 C30 68.2(3) . . ?
C37 Fe2 C30 113.0(3) . . ?
C34 Fe2 C36 68.4(3) . . ?
C32 Fe2 C36 168.7(3) . . ?
C38 Fe2 C36 67.8(3) . . ?
C31 Fe2 C36 130.2(3) . . ?
C35 Fe2 C36 40.1(3) . . ?
C33 Fe2 C36 149.0(3) . . ?
C37 Fe2 C36 39.5(3) . . ?
C30 Fe2 C36 108.5(3) . . ?
C34 Fe2 C29 134.6(3) . . ?
C32 Fe2 C29 68.5(3) . . ?
C38 Fe2 C29 173.7(3) . . ?
C31 Fe2 C29 68.6(3) . . ?
C35 Fe2 C29 110.9(3) . . ?
C33 Fe2 C29 40.5(2) . . ?
C37 Fe2 C29 145.5(3) . . ?
C30 Fe2 C29 40.6(3) . . ?
C36 Fe2 C29 116.5(3) . . ?
P1 Au1 P4 173.32(6) . . ?
P6 Au3 P5 164.85(5) . . ?
P3 Au2 P2 162.44(6) . . ?

_refine_diff_density_max         2.644
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.134



