#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:48:23 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706309
loop_
_publ_author_name
'Straube, Axel'
'Coburger, Peter'
'Michak, Marvin'
'Ringenberg, Mark R.'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 The core of the matter - arene substitution determines the coordination
 and catalytic behaviour of tris(1-phosphanyl-1'-ferrocenylene)arene
 gold(I) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16667
_journal_page_last               16682
_journal_paper_doi               10.1039/d0dt02743j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C70 H24 Au Cl0 F33 Fe3 N3 O3 P3 S'
_chemical_formula_weight         2071.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.198(5)
_cell_angle_beta                 97.777(6)
_cell_angle_gamma                103.745(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6634(9)
_cell_length_b                   15.1030(9)
_cell_length_c                   19.1877(12)
_cell_measurement_reflns_used    1841
_cell_measurement_temperature    130
_cell_measurement_theta_max      17.9410
_cell_measurement_theta_min      2.4220
_cell_volume                     3517.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_unetI/netI     0.3105
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23124
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.710
_diffrn_reflns_theta_min         2.431
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97419
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         11822
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4934
_reflns_number_total             11822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02743j2.cif
_cod_data_source_block           p1_pl_renumbered_sq
_cod_database_code               7706309
_shelx_shelxl_version_number     2014/7
_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'
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 . . . . .
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'
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_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_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) . . . . ?
