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#$Date: 2022-04-09 02:03:27 +0300 (Sat, 09 Apr 2022) $
#$Revision: 274441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709952.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_7709952
loop_
_publ_author_name
'Schulz, Jiří'
'Císařová, Ivana'
'Gyepes, Róbert'
'Štěpnička, Petr'
_publ_section_title
;
 Metallation of a gold(I) metalloligand with P,C-bridging
 phosphinoferrocenyl groups enables the construction of defined
 multimetallic arrays.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt00850e
_journal_year                    2022
_chemical_formula_moiety
'C88 H72 Au4 Cu4 Fe4 O P4, 2(B F4), 3(C H2 Cl2)'
_chemical_formula_sum            'C91 H78 Au4 B2 Cl6 Cu4 F8 Fe4 O P4'
_chemical_formula_weight         2963.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4460(7)
_cell_length_b                   17.9881(6)
_cell_length_c                   26.4218(9)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.40
_cell_volume                     8998.8(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            221386
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.858
_exptl_absorpt_coefficient_mu    8.354
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         20630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+18.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19570
_reflns_number_total             20630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00850e3.cif
_cod_data_source_block           js592
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709952
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.788
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.70228(9) 0.40385(9) 0.35195(7) 0.0145(3) Uani 1 1 d . . . . .
Au1 Au 0.65697(2) 0.50493(2) 0.23835(2) 0.01416(2) Uani 1 1 d . . . . .
Au2 Au 0.57167(2) 0.29067(2) 0.26884(2) 0.01321(2) Uani 1 1 d . . . . .
Au3 Au 0.87536(2) 0.33438(2) 0.43685(2) 0.01383(2) Uani 1 1 d . . . . .
Au4 Au 0.68400(2) 0.42506(2) 0.47907(2) 0.01346(2) Uani 1 1 d . . . . .
Cu1 Cu 0.61700(2) 0.45246(2) 0.31685(2) 0.01352(6) Uani 1 1 d . . . . .
Cu2 Cu 0.69342(2) 0.35067(2) 0.28837(2) 0.01353(6) Uani 1 1 d . . . . .
Cu3 Cu 0.78534(2) 0.43831(2) 0.39893(2) 0.01349(6) Uani 1 1 d . . . . .
Cu4 Cu 0.69680(2) 0.33711(2) 0.40613(2) 0.01359(6) Uani 1 1 d . . . . .
Fe1 Fe 0.48426(2) 0.49194(2) 0.30355(2) 0.01214(7) Uani 1 1 d . . . . .
P1 P 0.47116(3) 0.29879(3) 0.29938(2) 0.01250(12) Uani 1 1 d . . . . .
C1 C 0.56117(13) 0.52117(13) 0.26152(10) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.49745(14) 0.49213(15) 0.22808(10) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.495124 0.449459 0.206564 0.021 Uiso 1 1 calc R U . . .
C3 C 0.43929(14) 0.53661(16) 0.23218(11) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.391789 0.529579 0.213663 0.027 Uiso 1 1 calc R U . . .
C4 C 0.46426(15) 0.59399(15) 0.26899(11) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.436209 0.631724 0.279415 0.027 Uiso 1 1 calc R U . . .
C5 C 0.53814(14) 0.58503(14) 0.28736(10) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.567859 0.615667 0.312448 0.021 Uiso 1 1 calc R U . . .
C6 C 0.46229(13) 0.38806(13) 0.32751(9) 0.0136(5) Uani 1 1 d . . . . .
C7 C 0.40105(13) 0.43443(14) 0.31986(10) 0.0156(5) Uani 1 1 d . . . . .
H7 H 0.357028 0.425099 0.296427 0.019 Uiso 1 1 calc R U . . .
C8 C 0.41743(14) 0.49683(14) 0.35336(10) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.386275 0.536571 0.356025 0.021 Uiso 1 1 calc R U . . .
C9 C 0.48839(15) 0.48972(14) 0.38224(10) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.512848 0.523933 0.407390 0.022 Uiso 1 1 calc R U . . .
C10 C 0.51642(14) 0.42235(13) 0.36691(9) 0.0142(5) Uani 1 1 d . . . . .
H10 H 0.562602 0.403433 0.380295 0.017 Uiso 1 1 calc R U . . .
C11 C 0.46318(13) 0.23488(13) 0.35080(9) 0.0137(5) Uani 1 1 d . . . . .
C12 C 0.43868(14) 0.25829(14) 0.39401(10) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.422751 0.307941 0.395791 0.020 Uiso 1 1 calc R U . . .
C13 C 0.43760(14) 0.20910(15) 0.43431(10) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.420827 0.225041 0.463604 0.023 Uiso 1 1 calc R U . . .
C14 C 0.46106(15) 0.13655(15) 0.43176(11) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.461580 0.103357 0.459816 0.026 Uiso 1 1 calc R U . . .
C15 C 0.48370(15) 0.11239(15) 0.38853(11) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.498590 0.062385 0.386550 0.026 Uiso 1 1 calc R U . . .
C16 C 0.48459(14) 0.16147(14) 0.34798(10) 0.0181(5) Uani 1 1 d . . . . .
H16 H 0.499876 0.144790 0.318238 0.022 Uiso 1 1 calc R U . . .
C17 C 0.39238(14) 0.28862(14) 0.24821(10) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.39478(16) 0.31147(16) 0.19830(11) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.437988 0.328222 0.191266 0.030 Uiso 1 1 calc R U . . .
C19 C 0.33375(17) 0.30971(18) 0.15875(12) 0.0310(7) Uani 1 1 d . . . . .
H19 H 0.335247 0.325246 0.124652 0.037 Uiso 1 1 calc R U . . .
C20 C 0.27128(17) 0.28548(16) 0.16905(12) 0.0290(7) Uani 1 1 d . . . . .
H20 H 0.229390 0.285985 0.142231 0.035 Uiso 1 1 calc R U . . .
C21 C 0.26887(16) 0.26026(19) 0.21832(12) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.225887 0.242137 0.224954 0.038 Uiso 1 1 calc R U . . .
C22 C 0.32948(15) 0.26174(17) 0.25760(11) 0.0254(6) Uani 1 1 d . . . . .
H22 H 0.328127 0.244237 0.291282 0.030 Uiso 1 1 calc R U . . .
Fe2 Fe 0.75725(2) 0.30559(2) 0.21911(2) 0.01451(7) Uani 1 1 d . . . . .
P2 P 0.75245(3) 0.49325(4) 0.20254(2) 0.01414(12) Uani 1 1 d . . . . .
C31 C 0.65633(13) 0.27777(14) 0.23114(10) 0.0150(5) Uani 1 1 d . . . . .
C32 C 0.70230(14) 0.21337(14) 0.23479(10) 0.0168(5) Uani 1 1 d . . . . .
H32 H 0.716038 0.182362 0.264491 0.020 Uiso 1 1 calc R U . . .
C33 C 0.72352(15) 0.20382(15) 0.18735(11) 0.0221(6) Uani 1 1 d . . . . .
H33 H 0.753287 0.165542 0.179753 0.027 Uiso 1 1 calc R U . . .
C34 C 0.69229(15) 0.26177(17) 0.15314(11) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.697567 0.268984 0.118613 0.028 Uiso 1 1 calc R U . . .
C35 C 0.65213(14) 0.30666(15) 0.17937(10) 0.0182(5) Uani 1 1 d . . . . .
H35 H 0.626184 0.349496 0.165175 0.022 Uiso 1 1 calc R U . . .
C36 C 0.80198(13) 0.40912(14) 0.22108(10) 0.0154(5) Uani 1 1 d . . . . .
C37 C 0.81671(13) 0.37796(14) 0.27277(10) 0.0165(5) Uani 1 1 d . . . . .
H37 H 0.803564 0.398692 0.302257 0.020 Uiso 1 1 calc R U . . .
C38 C 0.85472(14) 0.31014(15) 0.27149(11) 0.0215(6) Uani 1 1 d . . . . .
H38 H 0.871398 0.277975 0.300185 0.026 Uiso 1 1 calc R U . . .
C39 C 0.86325(14) 0.29909(15) 0.22031(12) 0.0228(6) Uani 1 1 d . . . . .
H39 H 0.886457 0.258109 0.208783 0.027 Uiso 1 1 calc R U . . .
C40 C 0.83124(14) 0.35969(15) 0.18894(11) 0.0189(5) Uani 1 1 d . . . . .
H40 H 0.829557 0.366224 0.152996 0.023 Uiso 1 1 calc R U . . .
C41 C 0.73098(14) 0.49298(13) 0.13247(10) 0.0151(5) Uani 1 1 d . . . . .
C42 C 0.78431(14) 0.49929(14) 0.10504(10) 0.0175(5) Uani 1 1 d . . . . .
H42 H 0.832331 0.502711 0.123254 0.021 Uiso 1 1 calc R U . . .
C43 C 0.76685(15) 0.50052(15) 0.05130(11) 0.0208(5) Uani 1 1 d . . . . .
H43 H 0.802930 0.504457 0.032513 0.025 Uiso 1 1 calc R U . . .
C44 C 0.69626(16) 0.49599(14) 0.02469(11) 0.0216(6) Uani 1 1 d . . . . .
H44 H 0.684402 0.498192 -0.012202 0.026 Uiso 1 1 calc R U . . .
C45 C 0.64366(15) 0.48837(14) 0.05140(11) 0.0210(6) Uani 1 1 d . . . . .
H45 H 0.595766 0.484099 0.033044 0.025 Uiso 1 1 calc R U . . .
C46 C 0.66100(14) 0.48696(14) 0.10529(10) 0.0184(5) Uani 1 1 d . . . . .
H46 H 0.624743 0.481828 0.123816 0.022 Uiso 1 1 calc R U . . .
C47 C 0.81526(13) 0.56915(14) 0.22186(10) 0.0156(5) Uani 1 1 d . . . . .
C48 C 0.86400(15) 0.56554(16) 0.26960(11) 0.0222(6) Uani 1 1 d . . . . .
H48 H 0.866141 0.522265 0.290514 0.027 Uiso 1 1 calc R U . . .
C49 C 0.90932(15) 0.62438(17) 0.28682(12) 0.0259(6) Uani 1 1 d . . . . .
H49 H 0.942082 0.621442 0.319476 0.031 Uiso 1 1 calc R U . . .
C50 C 0.90682(15) 0.68756(16) 0.25635(12) 0.0253(6) Uani 1 1 d . . . . .
H50 H 0.938425 0.727604 0.267725 0.030 Uiso 1 1 calc R U . . .
C51 C 0.85783(16) 0.69193(15) 0.20909(12) 0.0241(6) Uani 1 1 d . . . . .
H51 H 0.855819 0.735349 0.188331 0.029 Uiso 1 1 calc R U . . .
C52 C 0.81181(14) 0.63354(15) 0.19191(11) 0.0198(5) Uani 1 1 d . . . . .
H52 H 0.777997 0.637375 0.159801 0.024 Uiso 1 1 calc R U . . .
Fe3 Fe 0.83950(2) 0.56033(2) 0.44447(2) 0.01347(7) Uani 1 1 d . . . . .
P3 P 0.69007(3) 0.55050(3) 0.49262(3) 0.01364(12) Uani 1 1 d . . . . .
C61 C 0.88007(13) 0.45099(13) 0.44632(10) 0.0138(5) Uani 1 1 d . . . . .
C62 C 0.92195(13) 0.50347(14) 0.42453(11) 0.0180(5) Uani 1 1 d . . . . .
H62 H 0.930745 0.500598 0.390661 0.022 Uiso 1 1 calc R U . . .
C63 C 0.94777(14) 0.55972(15) 0.46153(12) 0.0227(6) Uani 1 1 d . . . . .
H63 H 0.976716 0.600481 0.456783 0.027 Uiso 1 1 calc R U . . .
C64 C 0.92284(14) 0.54452(15) 0.50683(11) 0.0219(6) Uani 1 1 d . . . . .
H64 H 0.932486 0.573155 0.537858 0.026 Uiso 1 1 calc R U . . .
C65 C 0.88114(14) 0.47939(14) 0.49788(10) 0.0174(5) Uani 1 1 d . . . . .
H65 H 0.857472 0.457583 0.521922 0.021 Uiso 1 1 calc R U . . .
C66 C 0.74365(13) 0.59467(13) 0.45436(10) 0.0148(5) Uani 1 1 d . . . . .
C67 C 0.73887(14) 0.57911(14) 0.40035(10) 0.0167(5) Uani 1 1 d . . . . .
H67 H 0.708114 0.544012 0.379817 0.020 Uiso 1 1 calc R U . . .
C68 C 0.78799(15) 0.62519(14) 0.38300(11) 0.0209(6) Uani 1 1 d . . . . .
H68 H 0.795993 0.626210 0.348851 0.025 Uiso 1 1 calc R U . . .
C69 C 0.82318(15) 0.66957(14) 0.42554(11) 0.0210(6) Uani 1 1 d . . . . .
H69 H 0.858936 0.705245 0.424710 0.025 Uiso 1 1 calc R U . . .
C70 C 0.79582(14) 0.65157(14) 0.46963(11) 0.0187(5) Uani 1 1 d . . . . .
H70 H 0.809674 0.673380 0.503157 0.022 Uiso 1 1 calc R U . . .
C71 C 0.60660(13) 0.60061(13) 0.47582(10) 0.0153(5) Uani 1 1 d . . . . .
C72 C 0.59256(14) 0.65387(14) 0.43656(11) 0.0186(5) Uani 1 1 d . . . . .
H72 H 0.627873 0.666713 0.418492 0.022 Uiso 1 1 calc R U . . .
C73 C 0.52641(15) 0.68847(15) 0.42374(11) 0.0222(6) Uani 1 1 d . . . . .
H73 H 0.516777 0.724840 0.396980 0.027 Uiso 1 1 calc R U . . .
C74 C 0.47496(15) 0.66958(15) 0.45016(11) 0.0233(6) Uani 1 1 d . . . . .
H74 H 0.429721 0.692316 0.441103 0.028 Uiso 1 1 calc R U . . .
C75 C 0.48968(14) 0.61734(15) 0.48992(11) 0.0212(6) Uani 1 1 d . . . . .
H75 H 0.454701 0.605232 0.508470 0.025 Uiso 1 1 calc R U . . .
C76 C 0.55487(14) 0.58288(14) 0.50264(10) 0.0179(5) Uani 1 1 d . . . . .
H76 H 0.564423 0.547028 0.529739 0.022 Uiso 1 1 calc R U . . .
C77 C 0.72603(14) 0.57599(15) 0.55983(10) 0.0177(5) Uani 1 1 d . . . . .
C78 C 0.71404(14) 0.64669(15) 0.57726(11) 0.0210(5) Uani 1 1 d . . . . .
H78 H 0.687882 0.682058 0.553855 0.025 Uiso 1 1 calc R U . . .
C79 C 0.74049(15) 0.66539(17) 0.62905(12) 0.0261(6) Uani 1 1 d . . . . .
H79 H 0.732478 0.713721 0.641012 0.031 Uiso 1 1 calc R U . . .
C80 C 0.77833(16) 0.61415(18) 0.66322(11) 0.0277(6) Uani 1 1 d . . . . .
H80 H 0.796162 0.627299 0.698605 0.033 Uiso 1 1 calc R U . . .
C81 C 0.79039(16) 0.54376(18) 0.64615(12) 0.0276(6) Uani 1 1 d . . . . .
H81 H 0.816557 0.508653 0.669773 0.033 Uiso 1 1 calc R U . . .
C82 C 0.76418(15) 0.52428(16) 0.59433(11) 0.0223(6) Uani 1 1 d . . . . .
H82 H 0.772306 0.475864 0.582557 0.027 Uiso 1 1 calc R U . . .
Fe4 Fe 0.70536(2) 0.20391(2) 0.44346(2) 0.01174(7) Uani 1 1 d . . . . .
P4 P 0.87820(3) 0.20732(3) 0.43614(3) 0.01371(12) Uani 1 1 d . . . . .
C91 C 0.68290(13) 0.30705(13) 0.47589(10) 0.0140(5) Uani 1 1 d . . . . .
C92 C 0.73933(14) 0.26666(14) 0.51002(9) 0.0157(5) Uani 1 1 d . . . . .
H92 H 0.786153 0.284383 0.522473 0.019 Uiso 1 1 calc R U . . .
C93 C 0.71369(14) 0.19616(14) 0.52204(10) 0.0177(5) Uani 1 1 d . . . . .
H93 H 0.740146 0.159553 0.544150 0.021 Uiso 1 1 calc R U . . .
C94 C 0.64189(14) 0.19004(14) 0.49530(10) 0.0178(5) Uani 1 1 d . . . . .
H94 H 0.611808 0.148705 0.496266 0.021 Uiso 1 1 calc R U . . .
C95 C 0.62305(14) 0.25676(14) 0.46685(10) 0.0157(5) Uani 1 1 d . . . . .
H95 H 0.577964 0.266960 0.445115 0.019 Uiso 1 1 calc R U . . .
C96 C 0.78973(13) 0.17340(13) 0.41384(9) 0.0138(5) Uani 1 1 d . . . . .
C97 C 0.75671(13) 0.10961(13) 0.43064(10) 0.0144(5) Uani 1 1 d . . . . .
H97 H 0.778621 0.075216 0.456630 0.017 Uiso 1 1 calc R U . . .
C98 C 0.68528(14) 0.10671(14) 0.40160(10) 0.0164(5) Uani 1 1 d . . . . .
H98 H 0.651339 0.070145 0.404928 0.020 Uiso 1 1 calc R U . . .
C99 C 0.67378(14) 0.16799(14) 0.36687(10) 0.0166(5) Uani 1 1 d . . . . .
H99 H 0.630742 0.179425 0.342885 0.020 Uiso 1 1 calc R U . . .
C100 C 0.73764(13) 0.20942(14) 0.37407(9) 0.0146(5) Uani 1 1 d . . . . .
H100 H 0.744610 0.253216 0.355776 0.017 Uiso 1 1 calc R U . . .
C101 C 0.91173(13) 0.16012(14) 0.49757(10) 0.0162(5) Uani 1 1 d . . . . .
C102 C 0.92376(14) 0.19843(15) 0.54447(11) 0.0205(5) Uani 1 1 d . . . . .
H102 H 0.915977 0.250557 0.544710 0.025 Uiso 1 1 calc R U . . .
C103 C 0.94724(16) 0.16030(17) 0.59112(11) 0.0267(6) Uani 1 1 d . . . . .
H103 H 0.955443 0.186528 0.623142 0.032 Uiso 1 1 calc R U . . .
C104 C 0.95868(16) 0.08426(17) 0.59099(11) 0.0265(6) Uani 1 1 d . . . . .
H104 H 0.974318 0.058441 0.622908 0.032 Uiso 1 1 calc R U . . .
C105 C 0.94732(15) 0.04585(16) 0.54434(12) 0.0240(6) Uani 1 1 d . . . . .
H105 H 0.955429 -0.006238 0.544390 0.029 Uiso 1 1 calc R U . . .
C106 C 0.92421(14) 0.08303(14) 0.49766(11) 0.0191(5) Uani 1 1 d . . . . .
H106 H 0.916788 0.056566 0.465758 0.023 Uiso 1 1 calc R U . . .
C107 C 0.92722(14) 0.16490(13) 0.39265(10) 0.0166(5) Uani 1 1 d . . . . .
C108 C 1.00050(15) 0.15876(16) 0.40835(12) 0.0247(6) Uani 1 1 d . . . . .
H108 H 1.024526 0.176825 0.441452 0.030 Uiso 1 1 calc R U . . .
C109 C 1.03832(16) 0.12611(18) 0.37541(13) 0.0308(7) Uani 1 1 d . . . . .
H109 H 1.088162 0.121344 0.386340 0.037 Uiso 1 1 calc R U . . .
C110 C 1.00400(18) 0.10061(16) 0.32698(13) 0.0302(7) Uani 1 1 d . . . . .
H110 H 1.030258 0.078349 0.304758 0.036 Uiso 1 1 calc R U . . .
C111 C 0.93181(18) 0.10734(17) 0.31078(12) 0.0295(7) Uani 1 1 d . . . . .
H111 H 0.908377 0.090347 0.277233 0.035 Uiso 1 1 calc R U . . .
C112 C 0.89308(16) 0.13908(15) 0.34360(11) 0.0228(6) Uani 1 1 d . . . . .
H112 H 0.843198 0.143134 0.332490 0.027 Uiso 1 1 calc R U . . .
B1 B 0.90373(18) 0.37489(18) 0.63509(13) 0.0244(7) Uani 1 1 d . . . . .
F1 F 0.84802(11) 0.36155(11) 0.59323(8) 0.0486(6) Uani 1 1 d . . . . .
F2 F 0.94104(11) 0.43645(11) 0.62486(8) 0.0417(5) Uani 1 1 d . . . . .
F3 F 0.94660(11) 0.31291(11) 0.64472(9) 0.0485(6) Uani 1 1 d . . . . .
F4 F 0.87794(13) 0.38901(13) 0.67866(9) 0.0543(6) Uani 1 1 d . . . . .
B2 B 0.55485(17) -0.09154(17) 0.41863(12) 0.0209(6) Uani 1 1 d . . . . .
F5 F 0.50457(10) -0.12181(11) 0.37778(7) 0.0345(4) Uani 1 1 d . . . . .
F6 F 0.60222(10) -0.04933(10) 0.39830(8) 0.0360(4) Uani 1 1 d . . . . .
F7 F 0.52259(10) -0.04663(10) 0.44890(7) 0.0343(4) Uani 1 1 d . . . . .
F8 F 0.59153(10) -0.14845(10) 0.44871(7) 0.0338(4) Uani 1 1 d . . . . .
C1S C 0.7820(2) -0.0235(2) 0.33523(16) 0.0483(10) Uani 1 1 d . . . . .
H1S1 H 0.784550 0.017549 0.360551 0.058 Uiso 1 1 calc R U . . .
H1S2 H 0.745103 -0.058629 0.340483 0.058 Uiso 1 1 calc R U . . .
Cl1S Cl 0.75829(5) 0.01263(6) 0.27218(4) 0.0512(2) Uani 1 1 d . . . . .
Cl2S Cl 0.86286(7) -0.06920(9) 0.34707(8) 0.1018(6) Uani 1 1 d . . . . .
C2S C 0.7516(2) -0.1679(2) 0.48784(15) 0.0475(10) Uani 1 1 d . . . . .
H2S1 H 0.711855 -0.133191 0.487059 0.057 Uiso 1 1 calc R U . . .
H2S2 H 0.732536 -0.213245 0.468446 0.057 Uiso 1 1 calc R U . . .
Cl3S Cl 0.81315(8) -0.12625(6) 0.45784(4) 0.0674(3) Uani 1 1 d . . . . .
Cl4S Cl 0.79031(7) -0.19121(5) 0.55217(4) 0.0598(3) Uani 1 1 d . . . . .
C3S C 0.9862(2) 0.5862(2) 0.68797(19) 0.0529(11) Uani 1 1 d . . . . .
H3S1 H 1.037580 0.576030 0.695571 0.064 Uiso 1 1 calc R U . . .
H3S2 H 0.961646 0.543078 0.668589 0.064 Uiso 1 1 calc R U . . .
Cl5S Cl 0.96830(6) 0.66547(6) 0.64896(5) 0.0581(3) Uani 1 1 d . . . . .
Cl6S Cl 0.95944(6) 0.59539(7) 0.74690(5) 0.0639(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu4 O1 Cu3 84.19(7) . . ?
Cu4 O1 Cu2 109.84(9) . . ?
Cu3 O1 Cu2 129.12(10) . . ?
Cu4 O1 Cu1 117.68(9) . . ?
Cu3 O1 Cu1 132.78(9) . . ?
Cu2 O1 Cu1 84.73(7) . . ?
C1 Au1 P2 172.19(7) . . ?
C1 Au1 Cu1 50.47(6) . . ?
P2 Au1 Cu1 136.938(18) . . ?
C1 Au1 Cu2 97.59(6) . . ?
P2 Au1 Cu2 88.028(17) . . ?
Cu1 Au1 Cu2 53.344(9) . . ?
C31 Au2 P1 172.37(7) . . ?
C31 Au2 Cu2 49.93(7) . . ?
P1 Au2 Cu2 137.132(17) . . ?
C31 Au2 Cu1 96.42(7) . . ?
P1 Au2 Cu1 88.996(17) . . ?
Cu2 Au2 Cu1 51.524(9) . . ?
C61 Au3 P4 173.37(7) . . ?
C61 Au3 Cu3 48.61(7) . . ?
P4 Au3 Cu3 136.956(18) . . ?
C91 Au4 P3 173.37(7) . . ?
C91 Au4 Cu4 49.59(7) . . ?
P3 Au4 Cu4 136.168(18) . . ?
C91 Au4 Cu3 92.88(7) . . ?
P3 Au4 Cu3 90.720(17) . . ?
Cu4 Au4 Cu3 50.769(9) . . ?
O1 Cu1 C1 152.63(9) . . ?
O1 Cu1 Au1 99.88(5) . . ?
C1 Cu1 Au1 53.30(7) . . ?
O1 Cu1 Cu2 47.47(5) . . ?
C1 Cu1 Cu2 118.15(7) . . ?
Au1 Cu1 Cu2 73.918(11) . . ?
O1 Cu1 Fe1 154.82(5) . . ?
C1 Cu1 Fe1 52.42(7) . . ?
Au1 Cu1 Fe1 105.274(13) . . ?
Cu2 Cu1 Fe1 140.266(16) . . ?
O1 Cu1 Au2 84.67(5) . . ?
C1 Cu1 Au2 102.32(7) . . ?
Au1 Cu1 Au2 96.937(10) . . ?
Cu2 Cu1 Au2 50.670(9) . . ?
Fe1 Cu1 Au2 91.106(12) . . ?
O1 Cu2 C31 159.44(9) . . ?
O1 Cu2 Au2 106.52(5) . . ?
C31 Cu2 Au2 54.02(7) . . ?
O1 Cu2 Fe2 145.67(5) . . ?
C31 Cu2 Fe2 53.51(7) . . ?
Au2 Cu2 Fe2 107.476(14) . . ?
O1 Cu2 Cu1 47.80(5) . . ?
C31 Cu2 Cu1 123.52(7) . . ?
Au2 Cu2 Cu1 77.806(11) . . ?
Fe2 Cu2 Cu1 146.934(16) . . ?
O1 Cu2 Au1 83.80(5) . . ?
C31 Cu2 Au1 104.88(7) . . ?
Au2 Cu2 Au1 100.503(10) . . ?
Fe2 Cu2 Au1 94.585(12) . . ?
Cu1 Cu2 Au1 52.738(9) . . ?
O1 Cu3 C61 166.93(9) . . ?
O1 Cu3 Cu4 47.69(5) . . ?
C61 Cu3 Cu4 125.48(7) . . ?
O1 Cu3 Au3 114.45(5) . . ?
C61 Cu3 Au3 52.76(7) . . ?
Cu4 Cu3 Au3 82.202(11) . . ?
O1 Cu3 Fe3 140.26(5) . . ?
C61 Cu3 Fe3 52.74(7) . . ?
Cu4 Cu3 Fe3 141.031(17) . . ?
Au3 Cu3 Fe3 105.179(13) . . ?
O1 Cu3 Au4 81.30(5) . . ?
C61 Cu3 Au4 102.27(7) . . ?
Cu4 Cu3 Au4 50.957(9) . . ?
Au3 Cu3 Au4 98.794(10) . . ?
Fe3 Cu3 Au4 90.126(12) . . ?
O1 Cu4 C91 156.04(9) . . ?
O1 Cu4 Cu3 48.12(5) . . ?
C91 Cu4 Cu3 119.96(7) . . ?
O1 Cu4 Au4 102.15(5) . . ?
C91 Cu4 Au4 54.08(7) . . ?
Cu3 Cu4 Au4 78.274(11) . . ?
O1 Cu4 Fe4 150.34(5) . . ?
C91 Cu4 Fe4 53.62(7) . . ?
Cu3 Cu4 Fe4 135.014(16) . . ?
Au4 Cu4 Fe4 107.220(13) . . ?
C4 Fe1 C7 117.90(11) . . ?
C4 Fe1 C6 157.45(11) . . ?
C7 Fe1 C6 40.86(10) . . ?
C4 Fe1 C8 99.44(11) . . ?
C7 Fe1 C8 40.53(10) . . ?
C6 Fe1 C8 68.50(10) . . ?
C4 Fe1 C3 40.69(12) . . ?
C7 Fe1 C3 101.51(11) . . ?
C6 Fe1 C3 124.44(11) . . ?
C8 Fe1 C3 111.90(11) . . ?
C4 Fe1 C9 115.25(11) . . ?
C7 Fe1 C9 68.22(10) . . ?
C6 Fe1 C9 68.52(10) . . ?
C8 Fe1 C9 40.44(11) . . ?
C3 Fe1 C9 147.56(11) . . ?
C4 Fe1 C2 67.75(11) . . ?
C7 Fe1 C2 118.79(10) . . ?
C6 Fe1 C2 112.33(10) . . ?
C8 Fe1 C2 148.72(11) . . ?
C3 Fe1 C2 40.01(11) . . ?
C9 Fe1 C2 170.83(11) . . ?
C4 Fe1 C10 153.46(11) . . ?
C7 Fe1 C10 68.39(10) . . ?
C6 Fe1 C10 40.91(9) . . ?
C8 Fe1 C10 68.02(10) . . ?
C3 Fe1 C10 165.16(11) . . ?
C9 Fe1 C10 40.34(10) . . ?
C2 Fe1 C10 134.42(10) . . ?
C4 Fe1 C5 40.24(11) . . ?
C7 Fe1 C5 155.97(10) . . ?
C6 Fe1 C5 162.20(10) . . ?
C8 Fe1 C5 121.48(10) . . ?
C3 Fe1 C5 67.88(11) . . ?
C9 Fe1 C5 108.58(10) . . ?
C2 Fe1 C5 67.64(10) . . ?
C10 Fe1 C5 125.62(10) . . ?
C4 Fe1 C1 68.25(10) . . ?
C7 Fe1 C1 156.98(10) . . ?
C6 Fe1 C1 127.52(10) . . ?
C8 Fe1 C1 161.84(10) . . ?
C3 Fe1 C1 68.03(10) . . ?
C9 Fe1 C1 131.47(10) . . ?
C2 Fe1 C1 40.34(10) . . ?
C10 Fe1 C1 117.00(10) . . ?
C5 Fe1 C1 40.67(10) . . ?
C4 Fe1 Cu1 112.56(8) . . ?
C7 Fe1 Cu1 129.49(7) . . ?
C6 Fe1 Cu1 88.85(7) . . ?
C8 Fe1 Cu1 132.36(8) . . ?
C3 Fe1 Cu1 115.42(8) . . ?
C9 Fe1 Cu1 92.80(8) . . ?
C2 Fe1 Cu1 78.16(7) . . ?
C10 Fe1 Cu1 67.74(7) . . ?
C5 Fe1 Cu1 73.60(7) . . ?
C1 Fe1 Cu1 49.28(7) . . ?
C6 P1 C17 104.80(12) . . ?
C6 P1 C11 102.97(11) . . ?
C17 P1 C11 107.08(12) . . ?
C6 P1 Au2 112.00(8) . . ?
C17 P1 Au2 112.16(9) . . ?
C11 P1 Au2 116.79(8) . . ?
C2 C1 C5 105.0(2) . . ?
C2 C1 Cu1 117.60(17) . . ?
C5 C1 Cu1 108.27(17) . . ?
C2 C1 Au1 117.59(18) . . ?
C5 C1 Au1 129.11(18) . . ?
Cu1 C1 Au1 76.23(8) . . ?
C2 C1 Fe1 67.80(14) . . ?
C5 C1 Fe1 67.77(14) . . ?
Cu1 C1 Fe1 78.31(8) . . ?
Au1 C1 Fe1 153.11(13) . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 Fe1 69.43(15) . . ?
C1 C2 Fe1 71.86(14) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 Fe1 70.56(15) . . ?
C4 C3 Fe1 69.46(15) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe1 70.77(14) . . ?
C3 C4 Fe1 69.85(15) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C1 109.0(2) . . ?
C4 C5 Fe1 68.99(15) . . ?
C1 C5 Fe1 71.56(14) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C7 C6 C10 107.5(2) . . ?
C7 C6 P1 128.25(19) . . ?
C10 C6 P1 124.01(19) . . ?
C7 C6 Fe1 69.52(14) . . ?
C10 C6 Fe1 70.31(13) . . ?
P1 C6 Fe1 129.92(13) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Fe1 69.89(14) . . ?
C6 C7 Fe1 69.62(14) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 Fe1 69.58(14) . . ?
C9 C8 Fe1 70.20(15) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 69.35(15) . . ?
C10 C9 Fe1 70.09(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Fe1 69.57(14) . . ?
C6 C10 Fe1 68.77(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 127.1 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 P1 118.94(19) . . ?
C12 C11 P1 121.61(19) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.5(2) . . ?
C22 C17 P1 122.2(2) . . ?
C18 C17 P1 118.2(2) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C40 Fe2 C36 41.00(10) . . ?
C40 Fe2 C39 40.64(11) . . ?
C36 Fe2 C39 68.51(10) . . ?
C40 Fe2 C33 116.87(11) . . ?
C36 Fe2 C33 155.79(11) . . ?
C39 Fe2 C33 100.42(11) . . ?
C40 Fe2 C34 101.68(11) . . ?
C36 Fe2 C34 122.90(11) . . ?
C39 Fe2 C34 114.20(12) . . ?
C33 Fe2 C34 40.38(12) . . ?
C40 Fe2 C32 154.57(10) . . ?
C36 Fe2 C32 163.70(10) . . ?
C39 Fe2 C32 120.89(11) . . ?
C33 Fe2 C32 40.18(10) . . ?
C34 Fe2 C32 67.50(11) . . ?
C40 Fe2 C37 68.60(11) . . ?
C36 Fe2 C37 40.97(10) . . ?
C39 Fe2 C37 67.94(11) . . ?
C33 Fe2 C37 156.08(11) . . ?
C34 Fe2 C37 163.20(11) . . ?
C32 Fe2 C37 126.92(10) . . ?
C40 Fe2 C35 119.89(11) . . ?
C36 Fe2 C35 111.57(10) . . ?
C39 Fe2 C35 151.22(11) . . ?
C33 Fe2 C35 67.43(11) . . ?
C34 Fe2 C35 39.87(11) . . ?
C32 Fe2 C35 67.29(10) . . ?
C37 Fe2 C35 132.24(10) . . ?
C40 Fe2 C38 67.96(11) . . ?
C36 Fe2 C38 68.30(10) . . ?
C39 Fe2 C38 39.97(11) . . ?
C33 Fe2 C38 117.65(11) . . ?
C34 Fe2 C38 150.23(12) . . ?
C32 Fe2 C38 109.45(11) . . ?
C37 Fe2 C38 40.33(10) . . ?
C35 Fe2 C38 168.72(11) . . ?
C40 Fe2 C31 158.41(10) . . ?
C36 Fe2 C31 127.79(10) . . ?
C39 Fe2 C31 160.62(10) . . ?
C33 Fe2 C31 68.34(10) . . ?
C34 Fe2 C31 68.07(10) . . ?
C32 Fe2 C31 40.61(10) . . ?
C37 Fe2 C31 115.93(10) . . ?
C35 Fe2 C31 40.40(10) . . ?
C38 Fe2 C31 130.15(10) . . ?
C40 Fe2 Cu2 128.75(8) . . ?
C36 Fe2 Cu2 88.07(7) . . ?
C39 Fe2 Cu2 130.75(9) . . ?
C33 Fe2 Cu2 114.26(8) . . ?
C34 Fe2 Cu2 114.90(8) . . ?
C32 Fe2 Cu2 75.77(7) . . ?
C37 Fe2 Cu2 66.34(7) . . ?
C35 Fe2 Cu2 77.11(7) . . ?
C38 Fe2 Cu2 91.64(8) . . ?
C31 Fe2 Cu2 49.63(7) . . ?
C36 P2 C41 105.16(12) . . ?
C36 P2 C47 105.67(12) . . ?
C41 P2 C47 105.83(12) . . ?
C36 P2 Au1 113.62(8) . . ?
C41 P2 Au1 114.02(9) . . ?
C47 P2 Au1 111.81(8) . . ?
C35 C31 C32 104.5(2) . . ?
C35 C31 Cu2 114.22(18) . . ?
C32 C31 Cu2 111.16(18) . . ?
C35 C31 Fe2 68.16(14) . . ?
C32 C31 Fe2 67.75(14) . . ?
Cu2 C31 Fe2 76.86(9) . . ?
C35 C31 Au2 121.43(18) . . ?
C32 C31 Au2 125.97(18) . . ?
Cu2 C31 Au2 76.05(8) . . ?
Fe2 C31 Au2 152.74(13) . . ?
C33 C32 C31 109.7(2) . . ?
C33 C32 Fe2 69.60(15) . . ?
C31 C32 Fe2 71.64(14) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
Fe2 C32 H32 125.2 . . ?
C32 C33 C34 107.8(2) . . ?
C32 C33 Fe2 70.21(15) . . ?
C34 C33 Fe2 69.95(16) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
Fe2 C33 H33 125.3 . . ?
C35 C34 C33 108.2(2) . . ?
C35 C34 Fe2 70.54(15) . . ?
C33 C34 Fe2 69.66(15) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 125.5 . . ?
C34 C35 C31 109.9(2) . . ?
C34 C35 Fe2 69.59(15) . . ?
C31 C35 Fe2 71.44(14) . . ?
C34 C35 H35 125.1 . . ?
C31 C35 H35 125.1 . . ?
Fe2 C35 H35 125.5 . . ?
C40 C36 C37 107.4(2) . . ?
C40 C36 P2 128.3(2) . . ?
C37 C36 P2 124.22(19) . . ?
C40 C36 Fe2 69.21(14) . . ?
C37 C36 Fe2 70.29(14) . . ?
P2 C36 Fe2 123.97(13) . . ?
C38 C37 C36 107.5(2) . . ?
C38 C37 Fe2 70.06(15) . . ?
C36 C37 Fe2 68.73(14) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
Fe2 C37 H37 126.5 . . ?
C39 C38 C37 108.4(2) . . ?
C39 C38 Fe2 69.24(16) . . ?
C37 C38 Fe2 69.61(15) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Fe2 C38 H38 127.0 . . ?
C38 C39 C40 108.6(2) . . ?
C38 C39 Fe2 70.80(16) . . ?
C40 C39 Fe2 69.15(15) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
Fe2 C39 H39 125.9 . . ?
C39 C40 C36 108.0(2) . . ?
C39 C40 Fe2 70.22(15) . . ?
C36 C40 Fe2 69.79(14) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Fe2 C40 H40 125.6 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 P2 120.0(2) . . ?
C42 C41 P2 120.4(2) . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 119.1(2) . . ?
C52 C47 P2 121.3(2) . . ?
C48 C47 P2 119.4(2) . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C70 Fe3 C69 41.03(11) . . ?
C70 Fe3 C66 41.28(10) . . ?
C69 Fe3 C66 69.06(10) . . ?
C70 Fe3 C63 114.72(11) . . ?
C69 Fe3 C63 98.86(11) . . ?
C66 Fe3 C63 153.85(11) . . ?
C70 Fe3 C64 99.34(11) . . ?
C69 Fe3 C64 112.45(11) . . ?
C66 Fe3 C64 121.19(11) . . ?
C63 Fe3 C64 40.42(12) . . ?
C70 Fe3 C65 118.41(11) . . ?
C69 Fe3 C65 149.96(11) . . ?
C66 Fe3 C65 110.78(10) . . ?
C63 Fe3 C65 67.80(11) . . ?
C64 Fe3 C65 40.23(11) . . ?
C70 Fe3 C68 68.67(11) . . ?
C69 Fe3 C68 40.55(11) . . ?
C66 Fe3 C68 68.62(11) . . ?
C63 Fe3 C68 117.76(12) . . ?
C64 Fe3 C68 149.71(11) . . ?
C65 Fe3 C68 169.32(11) . . ?
C70 Fe3 C67 68.83(10) . . ?
C69 Fe3 C67 68.20(11) . . ?
C66 Fe3 C67 41.00(10) . . ?
C63 Fe3 C67 156.74(11) . . ?
C64 Fe3 C67 161.84(11) . . ?
C65 Fe3 C67 132.54(11) . . ?
C68 Fe3 C67 40.17(11) . . ?
C70 Fe3 C62 152.91(11) . . ?
C69 Fe3 C62 120.09(11) . . ?
C66 Fe3 C62 165.45(10) . . ?
C63 Fe3 C62 40.24(11) . . ?
C64 Fe3 C62 67.64(11) . . ?
C65 Fe3 C62 67.58(10) . . ?
C68 Fe3 C62 110.14(11) . . ?
C67 Fe3 C62 128.83(11) . . ?
C70 Fe3 C61 157.89(11) . . ?
C69 Fe3 C61 160.05(11) . . ?
C66 Fe3 C61 128.79(10) . . ?
C63 Fe3 C61 68.35(10) . . ?
C64 Fe3 C61 68.30(10) . . ?
C65 Fe3 C61 40.62(10) . . ?
C68 Fe3 C61 130.93(10) . . ?
C67 Fe3 C61 117.75(10) . . ?
C62 Fe3 C61 40.50(10) . . ?
C70 Fe3 Cu3 132.62(8) . . ?
C69 Fe3 Cu3 132.51(8) . . ?
C66 Fe3 Cu3 91.68(7) . . ?
C63 Fe3 Cu3 112.55(8) . . ?
C64 Fe3 Cu3 114.59(8) . . ?
C65 Fe3 Cu3 77.02(7) . . ?
C68 Fe3 Cu3 92.30(8) . . ?
C67 Fe3 Cu3 69.27(7) . . ?
C62 Fe3 Cu3 73.81(7) . . ?
C61 Fe3 Cu3 48.48(7) . . ?
C66 P3 C77 107.22(12) . . ?
C66 P3 C71 104.08(12) . . ?
C77 P3 C71 103.71(12) . . ?
C66 P3 Au4 111.41(8) . . ?
C77 P3 Au4 113.46(9) . . ?
C71 P3 Au4 116.08(8) . . ?
C62 C61 C65 104.8(2) . . ?
C62 C61 Cu3 110.37(17) . . ?
C65 C61 Cu3 116.37(17) . . ?
C62 C61 Au3 127.81(18) . . ?
C65 C61 Au3 116.87(17) . . ?
Cu3 C61 Au3 78.62(9) . . ?
C62 C61 Fe3 68.01(14) . . ?
C65 C61 Fe3 67.65(13) . . ?
Cu3 C61 Fe3 78.77(8) . . ?
Au3 C61 Fe3 156.18(13) . . ?
C63 C62 C61 109.5(2) . . ?
C63 C62 Fe3 69.17(15) . . ?
C61 C62 Fe3 71.49(14) . . ?
C63 C62 H62 125.2 . . ?
C61 C62 H62 125.2 . . ?
Fe3 C62 H62 125.7 . . ?
C64 C63 C62 108.0(2) . . ?
C64 C63 Fe3 69.80(15) . . ?
C62 C63 Fe3 70.59(15) . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
Fe3 C63 H63 125.2 . . ?
C65 C64 C63 108.2(2) . . ?
C65 C64 Fe3 70.27(15) . . ?
C63 C64 Fe3 69.78(16) . . ?
C65 C64 H64 125.9 . . ?
C63 C64 H64 125.9 . . ?
Fe3 C64 H64 125.6 . . ?
C64 C65 C61 109.5(2) . . ?
C64 C65 Fe3 69.50(15) . . ?
C61 C65 Fe3 71.73(14) . . ?
C64 C65 H65 125.3 . . ?
C61 C65 H65 125.3 . . ?
Fe3 C65 H65 125.1 . . ?
C70 C66 C67 107.5(2) . . ?
C70 C66 P3 128.5(2) . . ?
C67 C66 P3 123.99(19) . . ?
C70 C66 Fe3 69.07(14) . . ?
C67 C66 Fe3 70.56(14) . . ?
P3 C66 Fe3 127.17(13) . . ?
C68 C67 C66 108.2(2) . . ?
C68 C67 Fe3 69.90(15) . . ?
C66 C67 Fe3 68.44(14) . . ?
C68 C67 H67 125.9 . . ?
C66 C67 H67 125.9 . . ?
Fe3 C67 H67 127.3 . . ?
C67 C68 C69 108.1(2) . . ?
C67 C68 Fe3 69.93(15) . . ?
C69 C68 Fe3 68.61(15) . . ?
C67 C68 H68 125.9 . . ?
C69 C68 H68 125.9 . . ?
Fe3 C68 H68 127.1 . . ?
C68 C69 C70 108.5(2) . . ?
C68 C69 Fe3 70.83(15) . . ?
C70 C69 Fe3 69.25(15) . . ?
C68 C69 H69 125.8 . . ?
C70 C69 H69 125.8 . . ?
Fe3 C69 H69 125.7 . . ?
C69 C70 C66 107.7(2) . . ?
C69 C70 Fe3 69.72(15) . . ?
C66 C70 Fe3 69.65(14) . . ?
C69 C70 H70 126.1 . . ?
C66 C70 H70 126.1 . . ?
Fe3 C70 H70 126.1 . . ?
C72 C71 C76 119.6(2) . . ?
C72 C71 P3 122.3(2) . . ?
C76 C71 P3 118.0(2) . . ?
C71 C72 C73 120.0(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C78 C77 C82 119.9(2) . . ?
C78 C77 P3 120.0(2) . . ?
C82 C77 P3 120.1(2) . . ?
C79 C78 C77 119.7(3) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C80 C79 C78 120.4(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C82 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C77 C82 C81 119.8(3) . . ?
C77 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C97 Fe4 C96 41.12(10) . . ?
C97 Fe4 C93 100.57(10) . . ?
C96 Fe4 C93 118.93(10) . . ?
C97 Fe4 C94 113.66(10) . . ?
C96 Fe4 C94 151.25(10) . . ?
C93 Fe4 C94 40.39(11) . . ?
C97 Fe4 C98 40.78(10) . . ?
C96 Fe4 C98 68.73(10) . . ?
C93 Fe4 C98 116.62(10) . . ?
C94 Fe4 C98 100.70(10) . . ?
C97 Fe4 C92 121.52(10) . . ?
C96 Fe4 C92 110.07(10) . . ?
C93 Fe4 C92 40.48(10) . . ?
C94 Fe4 C92 67.89(10) . . ?
C98 Fe4 C92 154.92(10) . . ?
C97 Fe4 C100 68.49(10) . . ?
C96 Fe4 C100 40.83(9) . . ?
C93 Fe4 C100 158.40(10) . . ?
C94 Fe4 C100 160.74(11) . . ?
C98 Fe4 C100 67.89(10) . . ?
C92 Fe4 C100 128.63(10) . . ?
C97 Fe4 C95 150.82(10) . . ?
C96 Fe4 C95 167.77(10) . . ?
C93 Fe4 C95 67.51(10) . . ?
C94 Fe4 C95 40.19(10) . . ?
C98 Fe4 C95 119.01(10) . . ?
C92 Fe4 C95 67.34(10) . . ?
C100 Fe4 C95 130.71(10) . . ?
C97 Fe4 C99 68.06(10) . . ?
C96 Fe4 C99 68.24(10) . . ?
C93 Fe4 C99 154.44(10) . . ?
C94 Fe4 C99 121.43(11) . . ?
C98 Fe4 C99 40.11(10) . . ?
C92 Fe4 C99 164.55(10) . . ?
C100 Fe4 C99 40.12(10) . . ?
C95 Fe4 C99 110.84(10) . . ?
C97 Fe4 C91 161.10(10) . . ?
C96 Fe4 C91 130.01(10) . . ?
C93 Fe4 C91 68.16(10) . . ?
C94 Fe4 C91 68.20(10) . . ?
C98 Fe4 C91 157.65(10) . . ?
C92 Fe4 C91 40.30(9) . . ?
C100 Fe4 C91 116.46(10) . . ?
C95 Fe4 C91 40.33(9) . . ?
C99 Fe4 C91 128.31(10) . . ?
C97 Fe4 Cu4 134.51(7) . . ?
C96 Fe4 Cu4 95.18(7) . . ?
C93 Fe4 Cu4 115.67(7) . . ?
C94 Fe4 Cu4 111.76(7) . . ?
C98 Fe4 Cu4 126.53(7) . . ?
C92 Fe4 Cu4 78.38(7) . . ?
C100 Fe4 Cu4 67.89(7) . . ?
C95 Fe4 Cu4 72.63(7) . . ?
C99 Fe4 Cu4 86.42(7) . . ?
C91 Fe4 Cu4 49.01(7) . . ?
C96 P4 C101 104.86(12) . . ?
C96 P4 C107 104.56(12) . . ?
C101 P4 C107 103.61(12) . . ?
C96 P4 Au3 108.63(8) . . ?
C101 P4 Au3 117.67(9) . . ?
C107 P4 Au3 116.20(8) . . ?
C92 C91 C95 104.8(2) . . ?
C92 C91 Cu4 117.91(18) . . ?
C95 C91 Cu4 106.82(17) . . ?
C92 C91 Au4 118.53(17) . . ?
C95 C91 Au4 129.08(18) . . ?
Cu4 C91 Au4 76.33(8) . . ?
C92 C91 Fe4 67.51(13) . . ?
C95 C91 Fe4 67.72(13) . . ?
Cu4 C91 Fe4 77.37(9) . . ?
Au4 C91 Fe4 152.26(13) . . ?
C93 C92 C91 109.4(2) . . ?
C93 C92 Fe4 69.11(14) . . ?
C91 C92 Fe4 72.19(14) . . ?
C93 C92 H92 125.3 . . ?
C91 C92 H92 125.3 . . ?
Fe4 C92 H92 125.0 . . ?
C94 C93 C92 108.2(2) . . ?
C94 C93 Fe4 70.08(15) . . ?
C92 C93 Fe4 70.41(14) . . ?
C94 C93 H93 125.9 . . ?
C92 C93 H93 125.9 . . ?
Fe4 C93 H93 125.2 . . ?
C93 C94 C95 107.7(2) . . ?
C93 C94 Fe4 69.53(15) . . ?
C95 C94 Fe4 70.51(15) . . ?
C93 C94 H94 126.1 . . ?
C95 C94 H94 126.1 . . ?
Fe4 C94 H94 125.4 . . ?
C94 C95 C91 109.9(2) . . ?
C94 C95 Fe4 69.30(14) . . ?
C91 C95 Fe4 71.95(14) . . ?
C94 C95 H95 125.1 . . ?
C91 C95 H95 125.1 . . ?
Fe4 C95 H95 125.3 . . ?
C97 C96 C100 107.2(2) . . ?
C97 C96 P4 129.37(19) . . ?
C100 C96 P4 123.38(19) . . ?
C97 C96 Fe4 69.00(14) . . ?
C100 C96 Fe4 70.49(14) . . ?
P4 C96 Fe4 125.15(13) . . ?
C98 C97 C96 108.2(2) . . ?
C98 C97 Fe4 70.46(14) . . ?
C96 C97 Fe4 69.88(13) . . ?
C98 C97 H97 125.9 . . ?
C96 C97 H97 125.9 . . ?
Fe4 C97 H97 125.4 . . ?
C99 C98 C97 108.1(2) . . ?
C99 C98 Fe4 70.74(14) . . ?
C97 C98 Fe4 68.76(14) . . ?
C99 C98 H98 126.0 . . ?
C97 C98 H98 126.0 . . ?
Fe4 C98 H98 126.1 . . ?
C98 C99 C100 108.4(2) . . ?
C98 C99 Fe4 69.15(14) . . ?
C100 C99 Fe4 69.65(14) . . ?
C98 C99 H99 125.8 . . ?
C100 C99 H99 125.8 . . ?
Fe4 C99 H99 127.0 . . ?
C99 C100 C96 108.0(2) . . ?
C99 C100 Fe4 70.24(14) . . ?
C96 C100 Fe4 68.68(14) . . ?
C99 C100 H100 126.0 . . ?
C96 C100 H100 126.0 . . ?
Fe4 C100 H100 126.7 . . ?
C102 C101 C106 119.5(2) . . ?
C102 C101 P4 121.20(19) . . ?
C106 C101 P4 119.3(2) . . ?
C101 C102 C103 119.9(3) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.3(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.1(3) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.3(3) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C101 119.9(3) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C112 C107 C108 119.2(3) . . ?
C112 C107 P4 121.3(2) . . ?
C108 C107 P4 119.5(2) . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C110 C109 C108 120.5(3) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 C109 120.2(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 120.0(3) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 120.3(3) . . ?
C111 C112 H112 119.9 . . ?
C107 C112 H112 119.9 . . ?
F4 B1 F3 108.3(3) . . ?
F4 B1 F1 109.4(3) . . ?
F3 B1 F1 109.7(3) . . ?
F4 B1 F2 108.8(3) . . ?
F3 B1 F2 111.1(3) . . ?
F1 B1 F2 109.4(3) . . ?
F7 B2 F8 109.9(2) . . ?
F7 B2 F5 110.2(3) . . ?
F8 B2 F5 109.5(2) . . ?
F7 B2 F6 109.4(2) . . ?
F8 B2 F6 108.9(3) . . ?
F5 B2 F6 108.9(2) . . ?
Cl2S C1S Cl1S 112.3(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl4S C2S Cl3S 110.9(2) . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl5S C3S Cl6S 112.7(2) . . ?
Cl5S C3S H3S1 109.1 . . ?
Cl6S C3S H3S1 109.1 . . ?
Cl5S C3S H3S2 109.1 . . ?
Cl6S C3S H3S2 109.1 . . ?
H3S1 C3S H3S2 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Cu4 1.8897(17) . ?
O1 Cu3 1.9025(17) . ?
O1 Cu2 1.9066(17) . ?
O1 Cu1 1.9166(17) . ?
Au1 C1 2.110(2) . ?
Au1 P2 2.2777(7) . ?
Au1 Cu1 2.5558(3) . ?
Au1 Cu2 3.0857(3) . ?
Au2 C31 2.122(2) . ?
Au2 P1 2.2829(6) . ?
Au2 Cu2 2.5455(3) . ?
Au2 Cu1 3.2165(3) . ?
Au3 C61 2.112(2) . ?
Au3 P4 2.2865(6) . ?
Au3 Cu3 2.6006(3) . ?
Au4 C91 2.124(2) . ?
Au4 P3 2.2834(6) . ?
Au4 Cu4 2.5491(3) . ?
Au4 Cu3 3.2135(3) . ?
Cu1 C1 2.030(2) . ?
Cu1 Cu2 2.5763(4) . ?
Cu1 Fe1 2.6224(5) . ?
Cu2 C31 2.007(3) . ?
Cu2 Fe2 2.5658(5) . ?
Cu3 C61 1.990(2) . ?
Cu3 Cu4 2.5423(4) . ?
Cu3 Fe3 2.6072(5) . ?
Cu4 C91 1.997(3) . ?
Cu4 Fe4 2.5821(4) . ?
Fe1 C4 2.048(3) . ?
Fe1 C7 2.048(2) . ?
Fe1 C6 2.049(2) . ?
Fe1 C8 2.052(3) . ?
Fe1 C3 2.053(3) . ?
Fe1 C9 2.063(3) . ?
Fe1 C2 2.068(3) . ?
Fe1 C10 2.070(2) . ?
Fe1 C5 2.071(3) . ?
Fe1 C1 2.122(2) . ?
P1 C6 1.794(2) . ?
P1 C17 1.807(3) . ?
P1 C11 1.813(2) . ?
C1 C2 1.446(3) . ?
C1 C5 1.458(3) . ?
C2 C3 1.410(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.430(3) . ?
C6 C10 1.440(3) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Fe2 C40 2.043(3) . ?
Fe2 C36 2.051(2) . ?
Fe2 C39 2.058(3) . ?
Fe2 C33 2.058(3) . ?
Fe2 C34 2.062(3) . ?
Fe2 C32 2.066(3) . ?
Fe2 C37 2.072(3) . ?
Fe2 C35 2.074(3) . ?
Fe2 C38 2.078(3) . ?
Fe2 C31 2.118(2) . ?
P2 C36 1.801(3) . ?
P2 C41 1.803(3) . ?
P2 C47 1.826(3) . ?
C31 C35 1.448(3) . ?
C31 C32 1.453(4) . ?
C32 C33 1.417(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.434(4) . ?
C36 C37 1.443(3) . ?
C37 C38 1.431(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.424(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(4) . ?
C47 C48 1.396(4) . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Fe3 C70 2.028(3) . ?
Fe3 C69 2.035(3) . ?
Fe3 C66 2.036(2) . ?
Fe3 C63 2.050(3) . ?
Fe3 C64 2.050(3) . ?
Fe3 C65 2.061(3) . ?
Fe3 C68 2.064(3) . ?
Fe3 C67 2.064(3) . ?
Fe3 C62 2.069(3) . ?
Fe3 C61 2.116(2) . ?
P3 C66 1.794(3) . ?
P3 C77 1.813(3) . ?
P3 C71 1.821(3) . ?
C61 C62 1.449(3) . ?
C61 C65 1.451(4) . ?
C62 C63 1.417(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.417(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C70 1.433(4) . ?
C66 C67 1.436(4) . ?
C67 C68 1.418(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.421(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.424(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.393(4) . ?
C71 C76 1.393(4) . ?
C72 C73 1.399(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.390(4) . ?
C77 C82 1.392(4) . ?
C78 C79 1.389(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.382(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
Fe4 C97 2.035(2) . ?
Fe4 C96 2.047(2) . ?
Fe4 C93 2.050(3) . ?
Fe4 C94 2.057(3) . ?
Fe4 C98 2.058(2) . ?
Fe4 C92 2.067(2) . ?
Fe4 C100 2.071(2) . ?
Fe4 C95 2.073(3) . ?
Fe4 C99 2.079(2) . ?
Fe4 C91 2.130(2) . ?
P4 C96 1.794(3) . ?
P4 C101 1.816(3) . ?
P4 C107 1.819(3) . ?
C91 C92 1.447(3) . ?
C91 C95 1.450(3) . ?
C92 C93 1.425(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.418(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.419(4) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.434(3) . ?
C96 C100 1.437(3) . ?
C97 C98 1.426(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.419(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.423(4) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.390(4) . ?
C101 C106 1.408(3) . ?
C102 C103 1.393(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.394(4) . ?
C107 C108 1.395(4) . ?
C108 C109 1.391(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.380(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.376(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.394(4) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
B1 F4 1.380(4) . ?
B1 F3 1.381(4) . ?
B1 F1 1.381(4) . ?
B1 F2 1.384(4) . ?
B2 F7 1.384(4) . ?
B2 F8 1.389(3) . ?
B2 F5 1.391(3) . ?
B2 F6 1.393(4) . ?
C1S Cl2S 1.738(4) . ?
C1S Cl1S 1.749(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.746(4) . ?
C2S Cl3S 1.747(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl5S 1.747(5) . ?
C3S Cl6S 1.759(5) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
