#------------------------------------------------------------------------------
#$Date: 2020-08-04 04:01:42 +0300 (Tue, 04 Aug 2020) $
#$Revision: 254751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558733.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_1558733
loop_
_publ_author_name
'Straube, Axel A.'
'Coburger, Peter'
'Duetsch, Luis'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for
 redox-switchable catalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03604H
_journal_year                    2020
_chemical_formula_sum            'C70 H55 Au3 Cl6 Fe3 N3 P3'
_chemical_formula_weight         2002.23
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.519(4)
_cell_angle_beta                 103.594(5)
_cell_angle_gamma                95.610(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8526(4)
_cell_length_b                   10.9313(4)
_cell_length_c                   18.7740(12)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    130
_cell_measurement_theta_max      28.7430
_cell_measurement_theta_min      2.6510
_cell_volume                     1951.25(17)
_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_collection
;
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_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 0.999
_diffrn_measured_fraction_theta_max 0.885
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26496
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.702
_diffrn_reflns_theta_min         2.163
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86011
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         5.197
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.236
_refine_ls_abs_structure_details
; 
 Flack x determined using 4918 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         19012
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.684
_reflns_number_gt                15100
_reflns_number_total             19012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03604h2.cif
_cod_data_source_block           P1_sqd
_cod_database_code               1558733
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.204(2) 0.8516(14) 0.2633(11) 0.034(4) Uani 1 1 d . . . . .
C2 C 0.1369(17) 0.8480(14) 0.1412(10) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.3651(17) 0.8994(13) 0.2001(10) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.168(2) 0.842(2) 0.3385(11) 0.043(4) Uani 1 1 d . U . . .
C5 C 0.278(2) 0.8586(15) 0.4066(9) 0.033(4) Uani 1 1 d . U . . .
H22 H 0.3793 0.8607 0.4123 0.040 Uiso 1 1 calc R U . . .
C6 C 0.204(2) 0.8640(16) 0.4627(10) 0.035(4) Uani 1 1 d . U . . .
H44 H 0.2470 0.8752 0.5156 0.042 Uiso 1 1 calc R U . . .
C7 C 0.058(2) 0.8528(17) 0.4291(11) 0.039(4) Uani 1 1 d . U . . .
H28 H -0.0163 0.8573 0.4555 0.047 Uiso 1 1 calc R U . . .
C8 C 0.035(2) 0.8401(16) 0.3503(12) 0.041(4) Uani 1 1 d . U . . .
H100 H -0.0547 0.8304 0.3135 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1394(18) 1.1656(17) 0.4393(9) 0.032(4) Uani 1 1 d . . . . .
C10 C 0.054(3) 1.1534(17) 0.3672(12) 0.046(5) Uani 1 1 d . . . . .
H71 H -0.0478 1.1544 0.3526 0.056 Uiso 1 1 calc R U . . .
C11 C 0.147(2) 1.1376(16) 0.3193(9) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.1177 1.1233 0.2657 0.043 Uiso 1 1 calc R U . . .
C12 C 0.289(2) 1.1417(16) 0.3627(10) 0.041(5) Uani 1 1 d . . . . .
H17 H 0.3726 1.1325 0.3443 0.049 Uiso 1 1 calc R U . . .
C13 C 0.284(2) 1.1626(17) 0.4396(11) 0.038(4) Uani 1 1 d . . . . .
H51 H 0.3635 1.1709 0.4826 0.045 Uiso 1 1 calc R U . . .
C14 C 0.176(3) 1.117(2) 0.5926(11) 0.048(5) Uani 1 1 d . U . . .
C15 C 0.312(2) 1.159(2) 0.6242(11) 0.045(4) Uani 1 1 d . U . . .
H77 H 0.3539 1.2321 0.6108 0.054 Uiso 1 1 calc R U . . .
C16 C 0.386(3) 1.092(2) 0.6764(12) 0.064(6) Uani 1 1 d . U . . .
H21 H 0.4790 1.1205 0.6984 0.076 Uiso 1 1 calc R U . . .
C17 C 0.332(3) 0.988(2) 0.6975(12) 0.064(6) Uani 1 1 d . U . . .
H24 H 0.3865 0.9453 0.7334 0.077 Uiso 1 1 calc R U . . .
C18 C 0.197(4) 0.945(2) 0.6657(13) 0.067(6) Uani 1 1 d . U . . .
H18 H 0.1625 0.8709 0.6811 0.081 Uiso 1 1 calc R U . . .
C19 C 0.107(3) 1.000(2) 0.6127(11) 0.055(5) Uani 1 1 d . U . . .
H74 H 0.0142 0.9689 0.5920 0.066 Uiso 1 1 calc R U . . .
C20 C 0.111(3) 1.3560(16) 0.5442(11) 0.048(5) Uani 1 1 d . U . . .
C21 C 0.091(3) 1.403(2) 0.6064(12) 0.065(6) Uani 1 1 d . U . . .
H202 H 0.0600 1.3492 0.6376 0.078 Uiso 1 1 calc R U . . .
C22 C 0.111(4) 1.525(2) 0.6280(15) 0.080(7) Uani 1 1 d . U . . .
H902 H 0.0971 1.5523 0.6730 0.097 Uiso 1 1 calc R U . . .
C23 C 0.154(4) 1.607(2) 0.5813(17) 0.090(7) Uani 1 1 d . U . . .
H901 H 0.1731 1.6908 0.5958 0.108 Uiso 1 1 calc R U . . .
C24 C 0.169(4) 1.564(2) 0.5119(18) 0.091(8) Uani 1 1 d . U . . .
H900 H 0.1880 1.6180 0.4776 0.109 Uiso 1 1 calc R U . . .
C25 C 0.154(4) 1.435(2) 0.4972(16) 0.074(6) Uani 1 1 d . U . . .
H200 H 0.1731 1.4026 0.4545 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0282(17) 0.8269(14) 0.0730(10) 0.026(3) Uani 1 1 d . . . . .
C27 C -0.123(2) 0.8010(15) 0.0658(12) 0.035(4) Uani 1 1 d . . . . .
H14 H -0.1715 0.8009 0.1056 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1843(19) 0.7791(16) -0.0091(10) 0.033(4) Uani 1 1 d . . . . .
H63 H -0.2851 0.7581 -0.0306 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0793(18) 0.7915(15) -0.0499(11) 0.031(4) Uani 1 1 d . . . . .
H27 H -0.0942 0.7807 -0.1034 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0526(17) 0.8171(13) 0.0027(8) 0.024(3) Uani 1 1 d . . . . .
H103 H 0.1449 0.8278 -0.0088 0.028 Uiso 1 1 calc R U . . .
C31 C -0.0513(19) 0.4881(13) -0.0294(8) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.0784(19) 0.5189(15) 0.0228(10) 0.030(4) Uani 1 1 d . . . . .
H121 H 0.1710 0.5279 0.0117 0.036 Uiso 1 1 calc R U . . .
C33 C 0.053(2) 0.5332(15) 0.0949(10) 0.035(4) Uani 1 1 d . . . . .
H43 H 0.1230 0.5537 0.1414 0.043 Uiso 1 1 calc R U . . .
C34 C -0.091(2) 0.5107(16) 0.0851(11) 0.039(5) Uani 1 1 d . . . . .
H30 H -0.1406 0.5169 0.1246 0.047 Uiso 1 1 calc R U . . .
C35 C -0.160(2) 0.4865(14) 0.0087(10) 0.032(4) Uani 1 1 d . . . . .
H37 H -0.2613 0.4681 -0.0126 0.039 Uiso 1 1 calc R U . . .
C36 C -0.243(3) 0.4630(15) -0.1661(9) 0.041(5) Uani 1 1 d . . . . .
C37 C -0.348(2) 0.3644(19) -0.1613(11) 0.042(5) Uani 1 1 d . . . . .
H137 H -0.3181 0.2976 -0.1353 0.050 Uiso 1 1 calc R U . . .
C38 C -0.490(2) 0.362(2) -0.1922(11) 0.050(6) Uani 1 1 d . . . . .
H36 H -0.5496 0.2912 -0.1906 0.059 Uiso 1 1 calc R U . . .
C39 C -0.541(3) 0.459(3) -0.2244(15) 0.078(10) Uani 1 1 d . . . . .
H33 H -0.6379 0.4601 -0.2402 0.094 Uiso 1 1 calc R U . . .
C40 C -0.442(3) 0.565(2) -0.2348(12) 0.052(6) Uani 1 1 d . . . . .
H32 H -0.4746 0.6299 -0.2618 0.063 Uiso 1 1 calc R U . . .
C41 C -0.317(3) 0.564(2) -0.2064(14) 0.063(7) Uani 1 1 d . . . . .
H12 H -0.2588 0.6342 -0.2104 0.076 Uiso 1 1 calc R U . . .
C42 C -0.0295(17) 0.3077(16) -0.1413(10) 0.032(4) Uani 1 1 d . . . . .
C43 C 0.018(3) 0.277(2) -0.2050(13) 0.060(7) Uani 1 1 d . . . . .
H108 H 0.0348 0.3359 -0.2367 0.072 Uiso 1 1 calc R U . . .
C44 C 0.038(3) 0.152(2) -0.2184(13) 0.068(8) Uani 1 1 d . . . . .
H203 H 0.0629 0.1277 -0.2613 0.082 Uiso 1 1 calc R U . . .
C45 C 0.021(3) 0.063(2) -0.1658(13) 0.057(6) Uani 1 1 d . . . . .
H199 H 0.0371 -0.0181 -0.1742 0.068 Uiso 1 1 calc R U . . .
C46 C -0.0179(19) 0.0974(16) -0.1049(11) 0.036(4) Uani 1 1 d . . . . .
H177 H -0.0297 0.0384 -0.0720 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0416(16) 0.2192(14) -0.0888(11) 0.029(4) Uani 1 1 d . . . . .
H10 H -0.0645 0.2416 -0.0450 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5100(17) 0.9371(15) 0.1961(11) 0.031(4) Uani 1 1 d . . . . .
C49 C 0.5593(16) 0.9614(13) 0.1320(9) 0.023(3) Uani 1 1 d . . . . .
H72 H 0.4999 0.9613 0.0821 0.028 Uiso 1 1 calc R U . . .
C50 C 0.7052(16) 0.9883(15) 0.1518(11) 0.031(4) Uani 1 1 d . . . . .
H18B H 0.7650 1.0099 0.1182 0.037 Uiso 1 1 calc R U . . .
C51 C 0.7522(19) 0.9795(16) 0.2280(10) 0.033(4) Uani 1 1 d . . . . .
H20 H 0.8499 0.9931 0.2569 0.039 Uiso 1 1 calc R U . . .
C52 C 0.6313(17) 0.9505(14) 0.2557(10) 0.028(3) Uani 1 1 d . . . . .
H86 H 0.6316 0.9392 0.3073 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5313(16) 1.2629(14) 0.1634(9) 0.023(3) Uani 1 1 d . . . . .
C54 C 0.6805(18) 1.2819(15) 0.1816(10) 0.029(4) Uani 1 1 d . . . . .
H16 H 0.7392 1.3001 0.1470 0.035 Uiso 1 1 calc R U . . .
C55 C 0.7297(19) 1.2691(15) 0.2565(11) 0.038(4) Uani 1 1 d . . . . .
H19 H 0.8285 1.2775 0.2837 0.046 Uiso 1 1 calc R U . . .
C56 C 0.609(2) 1.2433(16) 0.2873(10) 0.037(4) Uani 1 1 d . . . . .
H23 H 0.6111 1.2301 0.3388 0.045 Uiso 1 1 calc R U . . .
C57 C 0.490(2) 1.2391(16) 0.2303(10) 0.032(4) Uani 1 1 d . . . . .
H34 H 0.3928 1.2216 0.2348 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4568(17) 1.1652(14) 0.0076(10) 0.028(3) Uani 1 1 d . U . . .
C59 C 0.5905(18) 1.1718(16) -0.0017(10) 0.032(3) Uani 1 1 d . U . . .
H101 H 0.6575 1.2348 0.0231 0.039 Uiso 1 1 calc R U . . .
C60 C 0.627(2) 1.0860(16) -0.0476(11) 0.039(4) Uani 1 1 d . U . . .
H75 H 0.7192 1.0846 -0.0512 0.047 Uiso 1 1 calc R U . . .
C61 C 0.515(2) 0.9979(18) -0.0899(12) 0.043(4) Uani 1 1 d . U . . .
H169 H 0.5347 0.9401 -0.1228 0.051 Uiso 1 1 calc R U . . .
C62 C 0.376(3) 0.9979(19) -0.0825(12) 0.048(4) Uani 1 1 d . U . . .
H114 H 0.3045 0.9423 -0.1110 0.058 Uiso 1 1 calc R U . . .
C63 C 0.350(2) 1.0787(16) -0.0343(10) 0.035(3) Uani 1 1 d . U . . .
H25 H 0.2591 1.0782 -0.0280 0.042 Uiso 1 1 calc R U . . .
C64 C 0.4420(16) 1.4250(14) 0.0500(11) 0.027(4) Uani 1 1 d . . . . .
C65 C 0.477(2) 1.5186(16) 0.1043(13) 0.049(5) Uani 1 1 d . . . . .
H13 H 0.4941 1.5011 0.1534 0.059 Uiso 1 1 calc R U . . .
C66 C 0.487(3) 1.6407(19) 0.0851(14) 0.053(6) Uani 1 1 d . . . . .
H39 H 0.5080 1.7047 0.1216 0.064 Uiso 1 1 calc R U . . .
C67 C 0.466(2) 1.6666(19) 0.0133(13) 0.048(5) Uani 1 1 d . . . . .
H130 H 0.4801 1.7478 0.0015 0.057 Uiso 1 1 calc R U . . .
C68 C 0.423(2) 1.5716(17) -0.0436(12) 0.041(5) Uani 1 1 d . . . . .
H11 H 0.3986 1.5888 -0.0928 0.049 Uiso 1 1 calc R U . . .
C69 C 0.418(2) 1.4473(18) -0.0217(13) 0.045(5) Uani 1 1 d . . . . .
H83 H 0.3979 1.3818 -0.0572 0.053 Uiso 1 1 calc R U . . .
C200 C 0.672(3) 0.849(3) 0.613(2) 0.102(13) Uani 1 1 d . . . . .
H270 H 0.6645 0.9112 0.5766 0.122 Uiso 1 1 calc R U . . .
N1 N 0.1012(16) 0.8330(12) 0.2052(8) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.2668(15) 0.8867(11) 0.1359(8) 0.026(3) Uani 1 1 d . . . . .
N3 N 0.3376(14) 0.8825(13) 0.2640(8) 0.030(3) Uani 1 1 d . . . . .
P1 P 0.0688(6) 1.1900(4) 0.5180(3) 0.0350(10) Uani 1 1 d . . . . .
P2 P -0.0696(5) 0.4641(4) -0.1267(2) 0.0266(9) Uani 1 1 d . . . . .
P3 P 0.4091(4) 1.2678(4) 0.0762(2) 0.0216(8) Uani 1 1 d . . . . .
Cl1 Cl -0.3916(7) 1.0460(8) 0.4667(4) 0.074(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2366(6) 0.7311(5) -0.2030(3) 0.0465(14) Uani 0.937(3) 1 d . . P . .
Cl3 Cl -0.0271(5) 1.1791(5) 0.1099(3) 0.0402(11) Uani 1 1 d . . . . .
Cl4 Cl -0.051(6) 0.754(5) -0.257(3) 0.015(7) Uani 0.063(3) 1 d . U P . .
Cl20 Cl 0.5193(9) 0.7716(8) 0.6015(6) 0.093(3) Uani 1 1 d . . . . .
Cl21 Cl 0.7988(14) 0.7530(14) 0.5986(14) 0.204(9) Uani 1 1 d . . . . .
Cl22 Cl 0.7340(18) 0.9245(16) 0.6998(12) 0.244(12) Uani 1 1 d . . . . .
Fe1 Fe 0.1610(3) 1.0024(2) 0.39296(13) 0.0283(5) Uani 1 1 d . . . . .
Fe2 Fe -0.0458(2) 0.65517(19) 0.02416(12) 0.0218(5) Uani 1 1 d . . . . .
Fe3 Fe 0.6140(2) 1.1101(2) 0.20683(13) 0.0243(5) Uani 1 1 d . . . . .
Au1 Au -0.15905(9) 1.12043(8) 0.49302(5) 0.0476(2) Uani 1 1 d . . . . .
Au2 Au 0.07666(7) 0.59742(5) -0.16647(4) 0.0317(2) Uani 0.937(3) 1 d . . P . .
Au3 Au 0.19127(5) 1.22297(5) 0.08959(3) 0.02495(16) Uani 1 1 d . . . . .
Au4 Au -0.0395(10) 0.6111(8) -0.1939(5) 0.019(3) Uani 0.063(3) 1 d . U P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 125.6(18) . . ?
N1 C1 C4 117.7(16) . . ?
N3 C1 C4 116.7(17) . . ?
N2 C2 N1 123.9(16) . . ?
N2 C2 C26 117.0(15) . . ?
N1 C2 C26 119.1(14) . . ?
N3 C3 N2 124.0(15) . . ?
N3 C3 C48 119.6(16) . . ?
N2 C3 C48 116.5(15) . . ?
C8 C4 C5 112.6(17) . . ?
C8 C4 C1 125.0(19) . . ?
C5 C4 C1 121.3(17) . . ?
C8 C4 Fe1 72.9(12) . . ?
C5 C4 Fe1 69.5(11) . . ?
C1 C4 Fe1 115.7(12) . . ?
C6 C5 C4 104.7(17) . . ?
C6 C5 Fe1 70.9(10) . . ?
C4 C5 Fe1 68.2(12) . . ?
C5 C6 C7 108.1(16) . . ?
C5 C6 Fe1 68.7(10) . . ?
C7 C6 Fe1 70.1(10) . . ?
C6 C7 C8 110.2(16) . . ?
C6 C7 Fe1 69.5(10) . . ?
C8 C7 Fe1 70.0(9) . . ?
C4 C8 C7 104.3(18) . . ?
C4 C8 Fe1 67.7(12) . . ?
C7 C8 Fe1 69.2(10) . . ?
C10 C9 C13 111.3(17) . . ?
C10 C9 P1 122.1(15) . . ?
C13 C9 P1 126.5(14) . . ?
C10 C9 Fe1 71.9(11) . . ?
C13 C9 Fe1 71.7(10) . . ?
P1 C9 Fe1 126.3(10) . . ?
C9 C10 C11 106.3(19) . . ?
C9 C10 Fe1 67.6(11) . . ?
C11 C10 Fe1 69.6(11) . . ?
C12 C11 C10 109.3(16) . . ?
C12 C11 Fe1 69.8(10) . . ?
C10 C11 Fe1 69.4(10) . . ?
C11 C12 C13 106.9(17) . . ?
C11 C12 Fe1 69.5(11) . . ?
C13 C12 Fe1 69.1(10) . . ?
C9 C13 C12 106.1(17) . . ?
C9 C13 Fe1 67.3(10) . . ?
C12 C13 Fe1 69.3(10) . . ?
C15 C14 C19 122(2) . . ?
C15 C14 P1 123.0(19) . . ?
C19 C14 P1 114.6(17) . . ?
C14 C15 C16 118(2) . . ?
C17 C16 C15 124(3) . . ?
C16 C17 C18 119(2) . . ?
C17 C18 C19 126(3) . . ?
C18 C19 C14 112(3) . . ?
C21 C20 C25 118(2) . . ?
C21 C20 P1 121.1(17) . . ?
C25 C20 P1 120.6(16) . . ?
C20 C21 C22 125(3) . . ?
C21 C22 C23 118(2) . . ?
C22 C23 C24 120(3) . . ?
C23 C24 C25 117(3) . . ?
C20 C25 C24 122(2) . . ?
C30 C26 C2 125.2(15) . . ?
C30 C26 C27 107.9(15) . . ?
C2 C26 C27 126.7(16) . . ?
C30 C26 Fe2 69.8(8) . . ?
C2 C26 Fe2 122.8(12) . . ?
C27 C26 Fe2 68.7(9) . . ?
C28 C27 C26 106.6(16) . . ?
C28 C27 Fe2 69.8(10) . . ?
C26 C27 Fe2 69.3(8) . . ?
C27 C28 C29 110.1(16) . . ?
C27 C28 Fe2 70.0(10) . . ?
C29 C28 Fe2 71.6(10) . . ?
C28 C29 C30 106.5(16) . . ?
C28 C29 Fe2 67.9(10) . . ?
C30 C29 Fe2 68.1(9) . . ?
C26 C30 C29 108.8(15) . . ?
C26 C30 Fe2 70.1(9) . . ?
C29 C30 Fe2 71.3(9) . . ?
C32 C31 C35 107.8(14) . . ?
C32 C31 P2 124.5(13) . . ?
C35 C31 P2 127.6(14) . . ?
C32 C31 Fe2 69.0(9) . . ?
C35 C31 Fe2 69.6(8) . . ?
P2 C31 Fe2 124.4(8) . . ?
C31 C32 C33 109.2(15) . . ?
C31 C32 Fe2 70.1(9) . . ?
C33 C32 Fe2 71.3(9) . . ?
C34 C33 C32 105.8(15) . . ?
C34 C33 Fe2 70.2(11) . . ?
C32 C33 Fe2 67.6(9) . . ?
C33 C34 C35 111.0(15) . . ?
C33 C34 Fe2 70.6(10) . . ?
C35 C34 Fe2 68.4(10) . . ?
C31 C35 C34 106.0(16) . . ?
C31 C35 Fe2 69.6(9) . . ?
C34 C35 Fe2 70.6(9) . . ?
C37 C36 C41 108(2) . . ?
C37 C36 P2 123.7(14) . . ?
C41 C36 P2 127.9(18) . . ?
C37 C36 Au4 168.4(12) . . ?
C41 C36 Au4 75.8(14) . . ?
P2 C36 Au4 54.1(7) . . ?
C38 C37 C36 125(2) . . ?
C39 C38 C37 121(3) . . ?
C38 C39 C40 119(2) . . ?
C41 C40 C39 118(2) . . ?
C40 C41 C36 129(3) . . ?
C40 C41 Au4 156(2) . . ?
C36 C41 Au4 71.2(15) . . ?
C43 C42 C47 120.9(17) . . ?
C43 C42 P2 118.5(16) . . ?
C47 C42 P2 120.6(13) . . ?
C44 C43 C42 118(2) . . ?
C43 C44 C45 120.2(19) . . ?
C46 C45 C44 120.0(19) . . ?
C45 C46 C47 122(2) . . ?
C46 C47 C42 118.3(17) . . ?
C52 C48 C49 106.1(15) . . ?
C52 C48 C3 126.4(17) . . ?
C49 C48 C3 127.5(16) . . ?
C52 C48 Fe3 68.3(9) . . ?
C49 C48 Fe3 69.8(9) . . ?
C3 C48 Fe3 128.9(12) . . ?
C50 C49 C48 109.2(16) . . ?
C50 C49 Fe3 70.2(9) . . ?
C48 C49 Fe3 69.4(9) . . ?
C49 C50 C51 108.7(17) . . ?
C49 C50 Fe3 69.9(9) . . ?
C51 C50 Fe3 70.2(10) . . ?
C50 C51 C52 107.2(15) . . ?
C50 C51 Fe3 69.7(10) . . ?
C52 C51 Fe3 67.8(9) . . ?
C51 C52 C48 108.9(16) . . ?
C51 C52 Fe3 71.3(10) . . ?
C48 C52 Fe3 70.5(9) . . ?
C54 C53 C57 106.8(15) . . ?
C54 C53 P3 129.6(13) . . ?
C57 C53 P3 123.7(13) . . ?
C54 C53 Fe3 69.4(9) . . ?
C57 C53 Fe3 69.7(10) . . ?
P3 C53 Fe3 126.4(8) . . ?
C55 C54 C53 108.8(16) . . ?
C55 C54 Fe3 70.0(10) . . ?
C53 C54 Fe3 70.0(9) . . ?
C54 C55 C56 107.8(16) . . ?
C54 C55 Fe3 70.0(9) . . ?
C56 C55 Fe3 70.2(9) . . ?
C57 C56 C55 107.5(17) . . ?
C57 C56 Fe3 69.9(10) . . ?
C55 C56 Fe3 68.4(9) . . ?
C56 C57 C53 109.1(16) . . ?
C56 C57 Fe3 70.8(11) . . ?
C53 C57 Fe3 69.3(9) . . ?
C59 C58 C63 121.2(16) . . ?
C59 C58 P3 121.6(13) . . ?
C63 C58 P3 117.2(13) . . ?
C58 C59 C60 120.4(16) . . ?
C59 C60 C61 116.9(18) . . ?
C62 C61 C60 121.4(17) . . ?
C63 C62 C61 119(2) . . ?
C62 C63 C58 121.2(19) . . ?
C69 C64 C65 121.8(17) . . ?
C69 C64 P3 119.6(14) . . ?
C65 C64 P3 118.2(15) . . ?
C64 C65 C66 119(2) . . ?
C67 C66 C65 120(2) . . ?
C66 C67 C68 121.0(19) . . ?
C67 C68 C69 117(2) . . ?
C64 C69 C68 120(2) . . ?
Cl20 C200 Cl22 114(3) . . ?
Cl20 C200 Cl21 111.3(18) . . ?
Cl22 C200 Cl21 108(2) . . ?
C1 N1 C2 115.4(15) . . ?
C2 N2 C3 114.9(14) . . ?
C3 N3 C1 116.0(16) . . ?
C9 P1 C14 106.7(9) . . ?
C9 P1 C20 104.9(9) . . ?
C14 P1 C20 104.5(10) . . ?
C9 P1 Au1 110.9(6) . . ?
C14 P1 Au1 113.9(9) . . ?
C20 P1 Au1 115.2(9) . . ?
C36 P2 C31 106.1(8) . . ?
C36 P2 C42 105.8(8) . . ?
C31 P2 C42 105.5(8) . . ?
C36 P2 Au4 85.7(7) . . ?
C31 P2 Au4 122.5(6) . . ?
C42 P2 Au4 125.4(7) . . ?
C36 P2 Au2 116.6(6) . . ?
C31 P2 Au2 111.7(5) . . ?
C42 P2 Au2 110.4(6) . . ?
Au4 P2 Au2 31.0(3) . . ?
C53 P3 C64 104.4(8) . . ?
C53 P3 C58 109.2(8) . . ?
C64 P3 C58 106.5(8) . . ?
C53 P3 Au3 109.1(5) . . ?
C64 P3 Au3 112.9(5) . . ?
C58 P3 Au3 114.3(5) . . ?
Au4 Cl4 Au2 24.1(7) . . ?
C9 Fe1 C4 174.7(8) . . ?
C9 Fe1 C5 143.0(7) . . ?
C4 Fe1 C5 42.3(8) . . ?
C9 Fe1 C6 116.3(7) . . ?
C4 Fe1 C6 68.0(7) . . ?
C5 Fe1 C6 40.5(7) . . ?
C9 Fe1 C10 40.5(8) . . ?
C4 Fe1 C10 134.1(9) . . ?
C5 Fe1 C10 172.2(8) . . ?
C6 Fe1 C10 147.3(8) . . ?
C9 Fe1 C11 68.2(7) . . ?
C4 Fe1 C11 108.0(7) . . ?
C5 Fe1 C11 131.3(8) . . ?
C6 Fe1 C11 171.1(8) . . ?
C10 Fe1 C11 41.0(8) . . ?
C9 Fe1 C13 41.0(7) . . ?
C4 Fe1 C13 142.1(8) . . ?
C5 Fe1 C13 109.8(8) . . ?
C6 Fe1 C13 109.0(8) . . ?
C10 Fe1 C13 69.2(9) . . ?
C11 Fe1 C13 68.9(8) . . ?
C9 Fe1 C7 114.6(7) . . ?
C4 Fe1 C7 66.2(7) . . ?
C5 Fe1 C7 68.2(8) . . ?
C6 Fe1 C7 40.4(8) . . ?
C10 Fe1 C7 118.0(9) . . ?
C11 Fe1 C7 146.4(8) . . ?
C13 Fe1 C7 136.9(8) . . ?
C9 Fe1 C12 69.2(7) . . ?
C4 Fe1 C12 110.7(7) . . ?
C5 Fe1 C12 104.6(8) . . ?
C6 Fe1 C12 132.1(9) . . ?
C10 Fe1 C12 69.4(9) . . ?
C11 Fe1 C12 40.7(8) . . ?
C13 Fe1 C12 41.6(7) . . ?
C7 Fe1 C12 172.3(9) . . ?
C9 Fe1 C8 137.8(8) . . ?
C4 Fe1 C8 39.4(8) . . ?
C5 Fe1 C8 70.2(8) . . ?
C6 Fe1 C8 69.3(8) . . ?
C10 Fe1 C8 111.1(9) . . ?
C11 Fe1 C8 113.1(8) . . ?
C13 Fe1 C8 177.6(8) . . ?
C7 Fe1 C8 40.7(8) . . ?
C12 Fe1 C8 140.9(8) . . ?
C32 Fe2 C28 161.9(8) . . ?
C32 Fe2 C27 157.6(8) . . ?
C28 Fe2 C27 40.1(8) . . ?
C32 Fe2 C31 40.8(7) . . ?
C28 Fe2 C31 124.3(7) . . ?
C27 Fe2 C31 157.4(7) . . ?
C32 Fe2 C35 68.8(8) . . ?
C28 Fe2 C35 106.4(8) . . ?
C27 Fe2 C35 119.4(7) . . ?
C31 Fe2 C35 40.9(7) . . ?
C32 Fe2 C30 110.1(7) . . ?
C28 Fe2 C30 68.4(7) . . ?
C27 Fe2 C30 69.2(7) . . ?
C31 Fe2 C30 125.9(6) . . ?
C35 Fe2 C30 161.0(7) . . ?
C32 Fe2 C26 123.0(7) . . ?
C28 Fe2 C26 68.4(7) . . ?
C27 Fe2 C26 42.0(7) . . ?
C31 Fe2 C26 160.3(7) . . ?
C35 Fe2 C26 156.8(7) . . ?
C30 Fe2 C26 40.1(6) . . ?
C32 Fe2 C34 66.9(7) . . ?
C28 Fe2 C34 121.7(8) . . ?
C27 Fe2 C34 104.8(7) . . ?
C31 Fe2 C34 67.6(6) . . ?
C35 Fe2 C34 40.9(7) . . ?
C30 Fe2 C34 157.5(7) . . ?
C26 Fe2 C34 121.1(7) . . ?
C32 Fe2 C33 41.1(7) . . ?
C28 Fe2 C33 155.2(8) . . ?
C27 Fe2 C33 119.4(8) . . ?
C31 Fe2 C33 69.0(6) . . ?
C35 Fe2 C33 68.9(8) . . ?
C30 Fe2 C33 123.6(7) . . ?
C26 Fe2 C33 105.8(7) . . ?
C34 Fe2 C33 39.1(8) . . ?
C32 Fe2 C29 126.6(7) . . ?
C28 Fe2 C29 40.5(7) . . ?
C27 Fe2 C29 68.3(8) . . ?
C31 Fe2 C29 110.8(7) . . ?
C35 Fe2 C29 123.7(7) . . ?
C30 Fe2 C29 40.6(6) . . ?
C26 Fe2 C29 67.9(7) . . ?
C34 Fe2 C29 159.0(8) . . ?
C33 Fe2 C29 161.6(8) . . ?
C52 Fe3 C48 41.2(7) . . ?
C52 Fe3 C55 120.8(8) . . ?
C48 Fe3 C55 159.2(8) . . ?
C52 Fe3 C54 156.2(7) . . ?
C48 Fe3 C54 160.5(7) . . ?
C55 Fe3 C54 40.0(8) . . ?
C52 Fe3 C49 68.3(7) . . ?
C48 Fe3 C49 40.9(7) . . ?
C55 Fe3 C49 156.0(7) . . ?
C54 Fe3 C49 123.4(7) . . ?
C52 Fe3 C53 160.9(7) . . ?
C48 Fe3 C53 125.6(7) . . ?
C55 Fe3 C53 68.1(7) . . ?
C54 Fe3 C53 40.7(6) . . ?
C49 Fe3 C53 111.0(6) . . ?
C52 Fe3 C50 68.3(8) . . ?
C48 Fe3 C50 68.5(7) . . ?
C55 Fe3 C50 119.3(7) . . ?
C54 Fe3 C50 106.5(7) . . ?
C49 Fe3 C50 39.9(6) . . ?
C53 Fe3 C50 124.3(7) . . ?
C52 Fe3 C57 123.4(7) . . ?
C48 Fe3 C57 110.8(7) . . ?
C55 Fe3 C57 67.9(7) . . ?
C54 Fe3 C57 68.1(7) . . ?
C49 Fe3 C57 128.3(7) . . ?
C53 Fe3 C57 41.0(7) . . ?
C50 Fe3 C57 162.7(7) . . ?
C52 Fe3 C51 40.9(7) . . ?
C48 Fe3 C51 68.8(7) . . ?
C55 Fe3 C51 103.9(7) . . ?
C54 Fe3 C51 120.2(7) . . ?
C49 Fe3 C51 67.5(7) . . ?
C53 Fe3 C51 157.9(7) . . ?
C50 Fe3 C51 40.1(7) . . ?
C57 Fe3 C51 157.0(7) . . ?
C52 Fe3 C56 106.6(8) . . ?
C48 Fe3 C56 124.3(8) . . ?
C55 Fe3 C56 41.4(8) . . ?
C54 Fe3 C56 68.1(7) . . ?
C49 Fe3 C56 162.3(7) . . ?
C53 Fe3 C56 67.9(7) . . ?
C50 Fe3 C56 155.8(7) . . ?
C57 Fe3 C56 39.3(8) . . ?
C51 Fe3 C56 120.6(8) . . ?
P1 Au1 Cl1 179.0(3) . . ?
Au4 Au2 P2 69.9(5) . . ?
Au4 Au2 Cl2 113.1(5) . . ?
P2 Au2 Cl2 177.0(2) . . ?
Au4 Au2 Cl4 44.3(12) . . ?
P2 Au2 Cl4 114.1(11) . . ?
Cl2 Au2 Cl4 68.8(11) . . ?
P3 Au3 Cl3 176.91(19) . . ?
Au2 Au4 Cl4 111.6(16) . . ?
Au2 Au4 P2 79.2(5) . . ?
Cl4 Au4 P2 168.6(16) . . ?
Au2 Au4 C36 119.3(7) . . ?
Cl4 Au4 C36 129.2(16) . . ?
P2 Au4 C36 40.2(5) . . ?
Au2 Au4 C41 151.4(8) . . ?
Cl4 Au4 C41 96.4(17) . . ?
P2 Au4 C41 72.5(6) . . ?
C36 Au4 C41 33.0(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.30(2) . ?
C1 N3 1.32(2) . ?
C1 C4 1.54(3) . ?
C2 N2 1.34(2) . ?
C2 N1 1.34(2) . ?
C2 C26 1.46(2) . ?
C3 N3 1.31(2) . ?
C3 N2 1.35(2) . ?
C3 C48 1.47(2) . ?
C4 C8 1.38(3) . ?
C4 C5 1.46(3) . ?
C4 Fe1 2.01(2) . ?
C5 C6 1.41(2) . ?
C5 Fe1 2.027(18) . ?
C6 C7 1.42(3) . ?
C6 Fe1 2.055(18) . ?
C7 C8 1.44(3) . ?
C7 Fe1 2.064(17) . ?
C8 Fe1 2.075(17) . ?
C9 C10 1.41(3) . ?
C9 C13 1.42(3) . ?
C9 P1 1.796(17) . ?
C9 Fe1 2.002(19) . ?
C10 C11 1.44(3) . ?
C10 Fe1 2.06(2) . ?
C11 C12 1.44(3) . ?
C11 Fe1 2.061(17) . ?
C12 C13 1.46(3) . ?
C12 Fe1 2.065(18) . ?
C13 Fe1 2.061(18) . ?
C14 C15 1.36(3) . ?
C14 C19 1.49(3) . ?
C14 P1 1.81(2) . ?
C15 C16 1.37(3) . ?
C16 C17 1.32(4) . ?
C17 C18 1.35(4) . ?
C18 C19 1.38(3) . ?
C20 C21 1.32(3) . ?
C20 C25 1.37(3) . ?
C20 P1 1.840(18) . ?
C21 C22 1.35(3) . ?
C22 C23 1.39(4) . ?
C23 C24 1.41(4) . ?
C24 C25 1.41(3) . ?
C26 C30 1.40(2) . ?
C26 C27 1.46(2) . ?
C26 Fe2 2.040(15) . ?
C27 C28 1.39(3) . ?
C27 Fe2 2.033(16) . ?
C28 C29 1.42(3) . ?
C28 Fe2 2.030(18) . ?
C29 C30 1.43(2) . ?
C29 Fe2 2.080(18) . ?
C30 Fe2 2.037(15) . ?
C31 C32 1.42(2) . ?
C31 C35 1.42(2) . ?
C31 P2 1.799(15) . ?
C31 Fe2 2.036(14) . ?
C32 C33 1.44(3) . ?
C32 Fe2 2.021(15) . ?
C33 C34 1.39(3) . ?
C33 Fe2 2.071(18) . ?
C34 C35 1.43(3) . ?
C34 Fe2 2.066(18) . ?
C35 Fe2 2.036(15) . ?
C36 C37 1.44(3) . ?
C36 C41 1.51(3) . ?
C36 P2 1.70(2) . ?
C36 Au4 2.62(2) . ?
C37 C38 1.37(3) . ?
C38 C39 1.33(4) . ?
C39 C40 1.49(4) . ?
C40 C41 1.23(3) . ?
C41 Au4 2.68(3) . ?
C42 C43 1.42(3) . ?
C42 C47 1.43(3) . ?
C42 P2 1.815(18) . ?
C43 C44 1.41(3) . ?
C44 C45 1.44(4) . ?
C45 C46 1.34(3) . ?
C46 C47 1.41(2) . ?
C48 C52 1.42(2) . ?
C48 C49 1.43(2) . ?
C48 Fe3 2.039(17) . ?
C49 C50 1.40(2) . ?
C49 Fe3 2.045(15) . ?
C50 C51 1.41(3) . ?
C50 Fe3 2.049(16) . ?
C51 C52 1.42(2) . ?
C51 Fe3 2.056(18) . ?
C52 Fe3 2.010(16) . ?
C53 C54 1.42(2) . ?
C53 C57 1.44(2) . ?
C53 P3 1.795(17) . ?
C53 Fe3 2.048(16) . ?
C54 C55 1.39(3) . ?
C54 Fe3 2.040(17) . ?
C55 C56 1.45(3) . ?
C55 Fe3 2.039(15) . ?
C56 C57 1.38(3) . ?
C56 Fe3 2.064(17) . ?
C57 Fe3 2.054(18) . ?
C58 C59 1.37(2) . ?
C58 C63 1.40(2) . ?
C58 P3 1.844(17) . ?
C59 C60 1.37(2) . ?
C60 C61 1.45(3) . ?
C61 C62 1.40(3) . ?
C62 C63 1.32(3) . ?
C64 C69 1.35(3) . ?
C64 C65 1.37(3) . ?
C64 P3 1.828(16) . ?
C65 C66 1.40(3) . ?
C66 C67 1.36(3) . ?
C67 C68 1.42(3) . ?
C68 C69 1.44(2) . ?
C200 Cl20 1.61(3) . ?
C200 Cl22 1.74(4) . ?
C200 Cl21 1.77(4) . ?
P1 Au1 2.231(5) . ?
P2 Au4 2.127(10) . ?
P2 Au2 2.225(4) . ?
P3 Au3 2.228(4) . ?
Cl1 Au1 2.285(6) . ?
Cl2 Au2 2.288(5) . ?
Cl3 Au3 2.282(4) . ?
Cl4 Au4 2.00(5) . ?
Cl4 Au2 2.66(5) . ?
Au2 Au4 1.166(10) . ?
