#------------------------------------------------------------------------------
#$Date: 2016-07-07 10:09:36 +0300 (Thu, 07 Jul 2016) $
#$Revision: 184279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086579.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_4086579
loop_
_publ_author_name
'Roué, Séverine'
'Sahnoune, Hiba'
'Toupet, Loïc'
'Halet, Jean-François'
'Lapinte, Claude'
_publ_section_title
;
 Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize
 Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2057
_journal_paper_doi               10.1021/acs.organomet.6b00209
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C88 H82 Fe2 P4 S2'
_chemical_formula_weight         1439.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.0470(10)
_cell_angle_beta                 103.9280(10)
_cell_angle_gamma                103.9400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.81270(10)
_cell_length_b                   14.3695(2)
_cell_length_c                   23.0200(3)
_cell_measurement_reflns_used    12482
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.999
_cell_measurement_theta_min      2.329
_cell_volume                     3625.14(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       -29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14829
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0430
_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)+(0.0631P)²+4.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12174
_reflns_number_total             14829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00209_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4086579
_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.
;
_shelxl_version_number           2014/6
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
Fe1 Fe 0.22190(3) 0.77536(2) 0.10913(2) 0.01624(9) Uani 1 1 d . . . . .
Fe5 Fe 0.72757(3) 0.26707(2) -0.58665(2) 0.01787(9) Uani 1 1 d . . . . .
S1 S 0.33630(6) 0.57200(5) -0.07913(3) 0.02460(14) Uani 1 1 d . . . . .
S51 S 0.56190(6) 0.31989(5) -0.37813(3) 0.02573(14) Uani 1 1 d . . . . .
P1 P 0.06369(6) 0.75093(4) 0.03153(3) 0.01731(13) Uani 1 1 d . . . . .
P2 P 0.11486(5) 0.64966(4) 0.13756(3) 0.01692(13) Uani 1 1 d . . . . .
P51 P 0.70509(6) 0.11570(4) -0.57537(3) 0.01899(13) Uani 1 1 d . . . . .
P52 P 0.55045(6) 0.21510(5) -0.65369(3) 0.02028(14) Uani 1 1 d . . . . .
C1 C 0.4093(2) 0.84716(18) 0.14497(11) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3532(2) 0.84686(18) 0.19291(11) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.2613(2) 0.89709(17) 0.17914(11) 0.0198(5) Uani 1 1 d . . . . .
C4 C 0.2629(2) 0.92899(17) 0.12257(11) 0.0225(5) Uani 1 1 d . . . . .
C5 C 0.3523(2) 0.89636(18) 0.10046(11) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.5173(2) 0.8096(2) 0.14381(13) 0.0297(6) Uani 1 1 d . . . . .
H6A H 0.5384 0.8181 0.1057 0.036 Uiso 1 1 calc R U . . .
H6B H 0.5863 0.8459 0.1782 0.036 Uiso 1 1 calc R U . . .
H6C H 0.4976 0.7403 0.1468 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3969(2) 0.8139(2) 0.25200(11) 0.0274(6) Uani 1 1 d . . . . .
H7A H 0.3429 0.8207 0.2776 0.033 Uiso 1 1 calc R U . . .
H7B H 0.3968 0.7455 0.2440 0.033 Uiso 1 1 calc R U . . .
H7C H 0.4795 0.8540 0.2730 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1931(2) 0.92579(19) 0.22228(12) 0.0264(5) Uani 1 1 d . . . . .
H8A H 0.2080 0.8932 0.2576 0.032 Uiso 1 1 calc R U . . .
H8B H 0.2208 0.9965 0.2358 0.032 Uiso 1 1 calc R U . . .
H8C H 0.1060 0.9063 0.2016 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1959(3) 0.99775(19) 0.09603(13) 0.0291(6) Uani 1 1 d . . . . .
H9A H 0.2118 1.0081 0.0570 0.035 Uiso 1 1 calc R U . . .
H9B H 0.1087 0.9700 0.0898 0.035 Uiso 1 1 calc R U . . .
H9C H 0.2235 1.0601 0.1240 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3882(3) 0.9160(2) 0.04343(12) 0.0304(6) Uani 1 1 d . . . . .
H10A H 0.4518 0.8848 0.0395 0.036 Uiso 1 1 calc R U . . .
H10B H 0.3174 0.8896 0.0081 0.036 Uiso 1 1 calc R U . . .
H10C H 0.4188 0.9864 0.0456 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0111(2) 0.61942(17) 0.01516(10) 0.0191(5) Uani 1 1 d . . . . .
H11A H -0.0905 0.6045 -0.0157 0.023 Uiso 1 1 calc R U . . .
H11B H 0.0401 0.5829 -0.0001 0.023 Uiso 1 1 calc R U . . .
C12 C -0.0279(2) 0.59291(17) 0.07588(10) 0.0191(5) Uani 1 1 d . . . . .
H12A H -0.0495 0.5213 0.0731 0.023 Uiso 1 1 calc R U . . .
H12B H -0.0949 0.6162 0.0853 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0686(2) 0.79474(17) 0.03528(11) 0.0207(5) Uani 1 1 d . . . . .
C14 C -0.0804(2) 0.83204(18) 0.09117(12) 0.0241(5) Uani 1 1 d . . . . .
H14 H -0.0162 0.8397 0.1269 0.029 Uiso 1 1 calc R U . . .
C15 C -0.1842(3) 0.8583(2) 0.09580(14) 0.0311(6) Uani 1 1 d . . . . .
H15 H -0.1916 0.8822 0.1344 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2769(3) 0.8494(2) 0.04367(15) 0.0344(7) Uani 1 1 d . . . . .
H16 H -0.3467 0.8696 0.0463 0.041 Uiso 1 1 calc R U . . .
C17 C -0.2679(2) 0.8111(2) -0.01206(14) 0.0326(6) Uani 1 1 d . . . . .
H17 H -0.3320 0.8042 -0.0476 0.039 Uiso 1 1 calc R U . . .
C18 C -0.1655(2) 0.7826(2) -0.01642(12) 0.0266(5) Uani 1 1 d . . . . .
H18 H -0.1612 0.7546 -0.0548 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0886(2) 0.78298(18) -0.04038(11) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.0625(2) 0.86395(19) -0.06246(12) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.0264 0.9032 -0.0410 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0888(3) 0.8881(2) -0.11583(13) 0.0312(6) Uani 1 1 d . . . . .
H21 H 0.0693 0.9431 -0.1308 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1431(3) 0.8324(2) -0.14713(12) 0.0308(6) Uani 1 1 d . . . . .
H22 H 0.1616 0.8494 -0.1832 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1702(2) 0.7519(2) -0.12558(12) 0.0272(6) Uani 1 1 d . . . . .
H23 H 0.2080 0.7139 -0.1467 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1422(2) 0.72643(18) -0.07297(11) 0.0217(5) Uani 1 1 d . . . . .
H24 H 0.1596 0.6702 -0.0590 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1719(2) 0.54337(17) 0.15301(10) 0.0203(5) Uani 1 1 d . . . . .
C26 C 0.2915(2) 0.54355(19) 0.15854(11) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.3475 0.5997 0.1535 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3298(2) 0.46165(19) 0.17144(12) 0.0275(6) Uani 1 1 d . . . . .
H27 H 0.4116 0.4621 0.1745 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2502(3) 0.3802(2) 0.17975(13) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.2771 0.3248 0.1887 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1314(3) 0.3790(2) 0.17509(13) 0.0315(6) Uani 1 1 d . . . . .
H29 H 0.0762 0.3228 0.1807 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0927(2) 0.46016(19) 0.16214(12) 0.0267(5) Uani 1 1 d . . . . .
H30 H 0.0109 0.4593 0.1594 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0611(2) 0.66470(17) 0.20558(11) 0.0208(5) Uani 1 1 d . . . . .
C32 C 0.1355(2) 0.6581(2) 0.26127(12) 0.0291(6) Uani 1 1 d . . . . .
H32 H 0.2094 0.6421 0.2626 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1034(3) 0.6746(2) 0.31466(13) 0.0378(7) Uani 1 1 d . . . . .
H33 H 0.1564 0.6718 0.3523 0.045 Uiso 1 1 calc R U . . .
C34 C -0.0054(3) 0.6950(2) 0.31323(12) 0.0347(7) Uani 1 1 d . . . . .
H34 H -0.0280 0.7052 0.3498 0.042 Uiso 1 1 calc R U . . .
C35 C -0.0811(2) 0.7005(2) 0.25891(12) 0.0283(6) Uani 1 1 d . . . . .
H35 H -0.1563 0.7141 0.2579 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0476(2) 0.68621(18) 0.20522(11) 0.0232(5) Uani 1 1 d . . . . .
H36 H -0.0998 0.6912 0.1679 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2673(2) 0.68406(17) 0.06118(10) 0.0191(5) Uani 1 1 d . . . . .
C38 C 0.2990(2) 0.62501(18) 0.03098(11) 0.0216(5) Uani 1 1 d . . . . .
C39 C 0.3254(2) 0.55396(18) -0.00691(11) 0.0204(5) Uani 1 1 d . . . . .
C40 C 0.3412(2) 0.46409(18) 0.00278(11) 0.0216(5) Uani 1 1 d . . . . .
H40 H 0.3401 0.4408 0.0398 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3591(2) 0.41030(18) -0.04732(11) 0.0235(5) Uani 1 1 d . . . . .
H41 H 0.3703 0.3470 -0.0475 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3587(2) 0.45814(18) -0.09607(11) 0.0223(5) Uani 1 1 d . . . . .
C43 C 0.3728(2) 0.42716(19) -0.15340(12) 0.0247(5) Uani 1 1 d . . . . .
C44 C 0.3844(2) 0.40380(19) -0.20324(12) 0.0253(5) Uani 1 1 d . . . . .
C51 C 0.8933(2) 0.35066(18) -0.52749(11) 0.0240(5) Uani 1 1 d . . . . .
C52 C 0.8222(2) 0.41430(18) -0.54792(12) 0.0252(5) Uani 1 1 d . . . . .
C53 C 0.7979(2) 0.40369(18) -0.61240(12) 0.0243(5) Uani 1 1 d . . . . .
C54 C 0.8571(2) 0.33431(18) -0.63174(11) 0.0219(5) Uani 1 1 d . . . . .
C55 C 0.9174(2) 0.30331(18) -0.57893(11) 0.0231(5) Uani 1 1 d . . . . .
C56 C 0.9435(3) 0.3430(2) -0.46258(12) 0.0335(6) Uani 1 1 d . . . . .
H56A H 0.9123 0.3829 -0.4365 0.040 Uiso 1 1 calc R U . . .
H56B H 0.9188 0.2749 -0.4574 0.040 Uiso 1 1 calc R U . . .
H56C H 1.0323 0.3662 -0.4513 0.040 Uiso 1 1 calc R U . . .
C57 C 0.7894(3) 0.4856(2) -0.50722(14) 0.0350(7) Uani 1 1 d . . . . .
H57A H 0.7402 0.5208 -0.5320 0.042 Uiso 1 1 calc R U . . .
H57B H 0.7430 0.4507 -0.4823 0.042 Uiso 1 1 calc R U . . .
H57C H 0.8636 0.5320 -0.4807 0.042 Uiso 1 1 calc R U . . .
C58 C 0.7410(3) 0.46481(19) -0.65235(13) 0.0311(6) Uani 1 1 d . . . . .
H58A H 0.7354 0.4411 -0.6947 0.037 Uiso 1 1 calc R U . . .
H58B H 0.6596 0.4608 -0.6480 0.037 Uiso 1 1 calc R U . . .
H58C H 0.7908 0.5326 -0.6405 0.037 Uiso 1 1 calc R U . . .
C59 C 0.8704(3) 0.3159(2) -0.69490(12) 0.0288(6) Uani 1 1 d . . . . .
H59A H 0.8177 0.3460 -0.7219 0.035 Uiso 1 1 calc R U . . .
H59B H 0.9550 0.3442 -0.6943 0.035 Uiso 1 1 calc R U . . .
H59C H 0.8472 0.2456 -0.7096 0.035 Uiso 1 1 calc R U . . .
C60 C 1.0063(2) 0.2435(2) -0.57505(14) 0.0314(6) Uani 1 1 d . . . . .
H60A H 1.0074 0.2183 -0.6161 0.038 Uiso 1 1 calc R U . . .
H60B H 1.0875 0.2842 -0.5522 0.038 Uiso 1 1 calc R U . . .
H60C H 0.9820 0.1889 -0.5543 0.038 Uiso 1 1 calc R U . . .
C61 C 0.5416(2) 0.05666(18) -0.59093(12) 0.0234(5) Uani 1 1 d . . . . .
H61A H 0.5263 -0.0150 -0.5978 0.028 Uiso 1 1 calc R U . . .
H61B H 0.5129 0.0758 -0.5557 0.028 Uiso 1 1 calc R U . . .
C62 C 0.4736(2) 0.08805(19) -0.64706(12) 0.0269(6) Uani 1 1 d . . . . .
H62A H 0.3900 0.0843 -0.6450 0.032 Uiso 1 1 calc R U . . .
H62B H 0.4684 0.0428 -0.6837 0.032 Uiso 1 1 calc R U . . .
C63 C 0.7486(2) 0.03284(18) -0.62717(11) 0.0222(5) Uani 1 1 d . . . . .
C64 C 0.7877(3) 0.06823(19) -0.67484(12) 0.0280(6) Uani 1 1 d . . . . .
H64 H 0.7933 0.1342 -0.6789 0.034 Uiso 1 1 calc R U . . .
C65 C 0.8186(3) 0.0092(2) -0.71673(13) 0.0372(7) Uani 1 1 d . . . . .
H65 H 0.8464 0.0350 -0.7487 0.045 Uiso 1 1 calc R U . . .
C66 C 0.8089(3) -0.0869(2) -0.71171(13) 0.0352(7) Uani 1 1 d . . . . .
H66 H 0.8299 -0.1276 -0.7403 0.042 Uiso 1 1 calc R U . . .
C67 C 0.7685(3) -0.1242(2) -0.66482(13) 0.0320(6) Uani 1 1 d . . . . .
H67 H 0.7618 -0.1905 -0.6613 0.038 Uiso 1 1 calc R U . . .
C68 C 0.7378(2) -0.06475(19) -0.62283(12) 0.0268(6) Uani 1 1 d . . . . .
H68 H 0.7093 -0.0909 -0.5911 0.032 Uiso 1 1 calc R U . . .
C69 C 0.7672(2) 0.08708(18) -0.50034(11) 0.0231(5) Uani 1 1 d . . . . .
C70 C 0.8722(3) 0.0561(2) -0.48617(13) 0.0338(6) Uani 1 1 d . . . . .
H70 H 0.9117 0.0460 -0.5168 0.041 Uiso 1 1 calc R U . . .
C71 C 0.9201(3) 0.0397(3) -0.42818(13) 0.0410(7) Uani 1 1 d . . . . .
H71 H 0.9922 0.0194 -0.4193 0.049 Uiso 1 1 calc R U . . .
C72 C 0.8631(3) 0.0529(2) -0.38327(13) 0.0364(7) Uani 1 1 d . . . . .
H72 H 0.8950 0.0404 -0.3438 0.044 Uiso 1 1 calc R U . . .
C73 C 0.7604(3) 0.0840(2) -0.39609(12) 0.0299(6) Uani 1 1 d . . . . .
H73 H 0.7219 0.0943 -0.3651 0.036 Uiso 1 1 calc R U . . .
C74 C 0.7123(2) 0.10051(19) -0.45398(12) 0.0254(5) Uani 1 1 d . . . . .
H74 H 0.6405 0.1214 -0.4622 0.031 Uiso 1 1 calc R U . . .
C75 C 0.4332(2) 0.2786(2) -0.65007(12) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.3134(3) 0.2371(2) -0.68531(14) 0.0364(7) Uani 1 1 d . . . . .
H76 H 0.2922 0.1759 -0.7112 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2254(3) 0.2850(3) -0.68253(17) 0.0497(9) Uani 1 1 d . . . . .
H77 H 0.1440 0.2564 -0.7064 0.060 Uiso 1 1 calc R U . . .
C78 C 0.2553(3) 0.3737(3) -0.64542(18) 0.0531(10) Uani 1 1 d . . . . .
H78 H 0.1946 0.4061 -0.6437 0.064 Uiso 1 1 calc R U . . .
C79 C 0.3735(3) 0.4159(3) -0.61061(17) 0.0461(8) Uani 1 1 d . . . . .
H79 H 0.3942 0.4775 -0.5852 0.055 Uiso 1 1 calc R U . . .
C80 C 0.4623(3) 0.3681(2) -0.61282(14) 0.0331(6) Uani 1 1 d . . . . .
H80 H 0.5434 0.3970 -0.5886 0.040 Uiso 1 1 calc R U . . .
C81 C 0.5379(2) 0.20391(19) -0.73563(11) 0.0227(5) Uani 1 1 d . . . . .
C82 C 0.5171(2) 0.2795(2) -0.76644(12) 0.0265(5) Uani 1 1 d . . . . .
H82 H 0.5017 0.3341 -0.7459 0.032 Uiso 1 1 calc R U . . .
C83 C 0.5187(3) 0.2759(2) -0.82681(13) 0.0326(6) Uani 1 1 d . . . . .
H83 H 0.5048 0.3279 -0.8472 0.039 Uiso 1 1 calc R U . . .
C84 C 0.5403(2) 0.1967(2) -0.85736(12) 0.0341(7) Uani 1 1 d . . . . .
H84 H 0.5420 0.1945 -0.8985 0.041 Uiso 1 1 calc R U . . .
C85 C 0.5595(3) 0.1210(2) -0.82772(13) 0.0337(6) Uani 1 1 d . . . . .
H85 H 0.5733 0.0661 -0.8488 0.040 Uiso 1 1 calc R U . . .
C86 C 0.5587(2) 0.1243(2) -0.76766(12) 0.0282(6) Uani 1 1 d . . . . .
H86 H 0.5725 0.0717 -0.7478 0.034 Uiso 1 1 calc R U . . .
C87 C 0.6370(2) 0.27053(17) -0.53039(11) 0.0216(5) Uani 1 1 d . . . . .
C88 C 0.5768(2) 0.27750(19) -0.49438(12) 0.0245(5) Uani 1 1 d . . . . .
C89 C 0.5026(2) 0.29167(18) -0.45640(11) 0.0236(5) Uani 1 1 d . . . . .
C90 C 0.3815(3) 0.2891(2) -0.47201(12) 0.0298(6) Uani 1 1 d . . . . .
H90 H 0.3319 0.2738 -0.5128 0.036 Uiso 1 1 calc R U . . .
C91 C 0.3387(3) 0.3111(2) -0.42214(12) 0.0294(6) Uani 1 1 d . . . . .
H91 H 0.2572 0.3122 -0.4259 0.035 Uiso 1 1 calc R U . . .
C92 C 0.4248(2) 0.33086(18) -0.36733(11) 0.0234(5) Uani 1 1 d . . . . .
C93 C 0.4127(2) 0.35683(19) -0.30887(12) 0.0259(5) Uani 1 1 d . . . . .
C94 C 0.3995(2) 0.37831(19) -0.25911(12) 0.0251(5) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C37 Fe1 C5 95.27(10) . .
C37 Fe1 C4 133.10(10) . .
C5 Fe1 C4 39.73(10) . .
C37 Fe1 C1 87.03(10) . .
C5 Fe1 C1 39.80(10) . .
C4 Fe1 C1 66.01(10) . .
C37 Fe1 C3 152.73(10) . .
C5 Fe1 C3 66.71(9) . .
C4 Fe1 C3 39.35(9) . .
C1 Fe1 C3 65.95(9) . .
C37 Fe1 C2 115.62(10) . .
C5 Fe1 C2 66.38(10) . .
C4 Fe1 C2 65.81(10) . .
C1 Fe1 C2 38.94(9) . .
C3 Fe1 C2 39.36(9) . .
C37 Fe1 P1 85.39(7) . .
C5 Fe1 P1 106.95(7) . .
C4 Fe1 P1 95.28(7) . .
C1 Fe1 P1 144.82(7) . .
C3 Fe1 P1 118.62(7) . .
C2 Fe1 P1 157.93(7) . .
C37 Fe1 P2 86.37(7) . .
C5 Fe1 P2 167.13(7) . .
C4 Fe1 P2 140.52(7) . .
C1 Fe1 P2 127.82(7) . .
C3 Fe1 P2 106.82(7) . .
C2 Fe1 P2 101.40(7) . .
P1 Fe1 P2 85.90(3) . .
C87 Fe5 C51 96.09(10) . .
C87 Fe5 C52 87.36(10) . .
C51 Fe5 C52 39.56(11) . .
C87 Fe5 C55 133.71(10) . .
C51 Fe5 C55 39.42(10) . .
C52 Fe5 C55 65.67(10) . .
C87 Fe5 C53 115.71(10) . .
C51 Fe5 C53 66.14(10) . .
C52 Fe5 C53 39.07(10) . .
C55 Fe5 C53 65.51(10) . .
C87 Fe5 C54 152.70(10) . .
C51 Fe5 C54 66.04(9) . .
C52 Fe5 C54 65.64(9) . .
C55 Fe5 C54 38.90(10) . .
C53 Fe5 C54 39.20(10) . .
C87 Fe5 P51 84.37(8) . .
C51 Fe5 P51 108.34(8) . .
C52 Fe5 P51 145.58(8) . .
C55 Fe5 P51 97.11(7) . .
C53 Fe5 P51 159.20(7) . .
C54 Fe5 P51 120.01(7) . .
C87 Fe5 P52 84.38(8) . .
C51 Fe5 P52 165.67(8) . .
C52 Fe5 P52 126.39(8) . .
C55 Fe5 P52 141.90(7) . .
C53 Fe5 P52 100.70(7) . .
C54 Fe5 P52 107.85(7) . .
P51 Fe5 P52 85.97(3) . .
C39 S1 C42 92.55(12) . .
C89 S51 C92 92.44(12) . .
C11 P1 C19 105.66(11) . .
C11 P1 C13 98.53(11) . .
C19 P1 C13 102.10(11) . .
C11 P1 Fe1 106.58(8) . .
C19 P1 Fe1 118.11(8) . .
C13 P1 Fe1 123.08(8) . .
C31 P2 C25 97.21(11) . .
C31 P2 C12 103.19(11) . .
C25 P2 C12 101.87(11) . .
C31 P2 Fe1 121.09(8) . .
C25 P2 Fe1 121.85(8) . .
C12 P2 Fe1 108.71(8) . .
C69 P51 C63 103.13(12) . .
C69 P51 C61 102.35(11) . .
C63 P51 C61 101.33(12) . .
C69 P51 Fe5 119.62(8) . .
C63 P51 Fe5 119.70(9) . .
C61 P51 Fe5 107.97(8) . .
C81 P52 C75 99.52(12) . .
C81 P52 C62 102.16(12) . .
C75 P52 C62 102.27(12) . .
C81 P52 Fe5 120.70(8) . .
C75 P52 Fe5 119.46(10) . .
C62 P52 Fe5 109.99(9) . .
C2 C1 C5 108.4(2) . .
C2 C1 C6 125.5(2) . .
C5 C1 C6 125.9(2) . .
C2 C1 Fe1 71.13(14) . .
C5 C1 Fe1 69.02(14) . .
C6 C1 Fe1 129.49(18) . .
C1 C2 C3 108.2(2) . .
C1 C2 C7 125.0(2) . .
C3 C2 C7 126.2(2) . .
C1 C2 Fe1 69.92(14) . .
C3 C2 Fe1 70.07(13) . .
C7 C2 Fe1 133.04(18) . .
C4 C3 C2 107.4(2) . .
C4 C3 C8 126.6(2) . .
C2 C3 C8 125.1(2) . .
C4 C3 Fe1 69.84(13) . .
C2 C3 Fe1 70.57(13) . .
C8 C3 Fe1 133.13(18) . .
C3 C4 C5 108.5(2) . .
C3 C4 C9 125.2(2) . .
C5 C4 C9 125.6(2) . .
C3 C4 Fe1 70.81(13) . .
C5 C4 Fe1 69.19(14) . .
C9 C4 Fe1 132.80(18) . .
C4 C5 C1 107.4(2) . .
C4 C5 C10 127.0(2) . .
C1 C5 C10 125.5(2) . .
C4 C5 Fe1 71.08(14) . .
C1 C5 Fe1 71.18(14) . .
C10 C5 Fe1 126.59(18) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 105.21(16) . .
C12 C11 H11A 110.7 . .
P1 C11 H11A 110.7 . .
C12 C11 H11B 110.7 . .
P1 C11 H11B 110.7 . .
H11A C11 H11B 108.8 . .
C11 C12 P2 109.90(16) . .
C11 C12 H12A 109.7 . .
P2 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
P2 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C14 C13 C18 118.1(2) . .
C14 C13 P1 120.15(19) . .
C18 C13 P1 121.40(19) . .
C13 C14 C15 121.3(2) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 120.0(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.4(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 120.6(3) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
C20 C19 C24 118.4(2) . .
C20 C19 P1 122.74(19) . .
C24 C19 P1 118.79(19) . .
C19 C20 C21 120.6(2) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.6(2) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 120.2(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.7(2) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C26 C25 C30 118.2(2) . .
C26 C25 P2 122.92(19) . .
C30 C25 P2 118.79(19) . .
C25 C26 C27 120.3(2) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 119.8(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C25 121.2(3) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
C36 C31 C32 117.9(2) . .
C36 C31 P2 123.67(19) . .
C32 C31 P2 118.39(19) . .
C33 C32 C31 121.1(3) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 120.1(3) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 119.9(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.1(3) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C31 C36 C35 120.9(2) . .
C31 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C38 C37 Fe1 178.7(2) . .
C37 C38 C39 175.2(3) . .
C40 C39 C38 129.9(2) . .
C40 C39 S1 109.87(18) . .
C38 C39 S1 120.15(19) . .
C39 C40 C41 113.7(2) . .
C39 C40 H40 123.1 . .
C41 C40 H40 123.1 . .
C42 C41 C40 113.6(2) . .
C42 C41 H41 123.2 . .
C40 C41 H41 123.2 . .
C41 C42 C43 129.5(2) . .
C41 C42 S1 110.26(18) . .
C43 C42 S1 120.3(2) . .
C44 C43 C42 177.6(3) . .
C43 C44 C94 179.0(3) . .
C55 C51 C52 108.1(2) . .
C55 C51 C56 126.3(2) . .
C52 C51 C56 125.4(2) . .
C55 C51 Fe5 71.97(14) . .
C52 C51 Fe5 71.43(15) . .
C56 C51 Fe5 126.81(18) . .
C51 C52 C53 108.2(2) . .
C51 C52 C57 124.8(2) . .
C53 C52 C57 126.8(3) . .
C51 C52 Fe5 69.01(14) . .
C53 C52 Fe5 71.25(14) . .
C57 C52 Fe5 129.41(19) . .
C52 C53 C54 107.7(2) . .
C52 C53 C58 126.9(2) . .
C54 C53 C58 124.5(2) . .
C52 C53 Fe5 69.68(14) . .
C54 C53 Fe5 70.60(14) . .
C58 C53 Fe5 133.13(19) . .
C55 C54 C53 107.7(2) . .
C55 C54 C59 127.6(2) . .
C53 C54 C59 123.7(2) . .
C55 C54 Fe5 70.04(13) . .
C53 C54 Fe5 70.20(13) . .
C59 C54 Fe5 134.16(18) . .
C51 C55 C54 108.2(2) . .
C51 C55 C60 124.1(2) . .
C54 C55 C60 127.1(2) . .
C51 C55 Fe5 68.60(14) . .
C54 C55 Fe5 71.06(14) . .
C60 C55 Fe5 132.68(18) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C55 C60 H60A 109.5 . .
C55 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C55 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 P51 108.90(17) . .
C62 C61 H61A 109.9 . .
P51 C61 H61A 109.9 . .
C62 C61 H61B 109.9 . .
P51 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C61 C62 P52 111.74(17) . .
C61 C62 H62A 109.3 . .
P52 C62 H62A 109.3 . .
C61 C62 H62B 109.3 . .
P52 C62 H62B 109.3 . .
H62A C62 H62B 107.9 . .
C64 C63 C68 118.5(2) . .
C64 C63 P51 118.11(19) . .
C68 C63 P51 123.3(2) . .
C63 C64 C65 121.3(3) . .
C63 C64 H64 119.3 . .
C65 C64 H64 119.3 . .
C66 C65 C64 119.7(3) . .
C66 C65 H65 120.1 . .
C64 C65 H65 120.1 . .
C65 C66 C67 119.8(3) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C66 C67 C68 120.3(3) . .
C66 C67 H67 119.9 . .
C68 C67 H67 119.9 . .
C67 C68 C63 120.3(3) . .
C67 C68 H68 119.9 . .
C63 C68 H68 119.9 . .
C74 C69 C70 117.3(2) . .
C74 C69 P51 119.99(19) . .
C70 C69 P51 122.6(2) . .
C71 C70 C69 121.1(3) . .
C71 C70 H70 119.4 . .
C69 C70 H70 119.4 . .
C72 C71 C70 120.3(3) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C73 C72 C71 119.6(3) . .
C73 C72 H72 120.2 . .
C71 C72 H72 120.2 . .
C72 C73 C74 120.4(3) . .
C72 C73 H73 119.8 . .
C74 C73 H73 119.8 . .
C73 C74 C69 121.3(2) . .
C73 C74 H74 119.3 . .
C69 C74 H74 119.3 . .
C80 C75 C76 119.0(3) . .
C80 C75 P52 120.7(2) . .
C76 C75 P52 120.3(2) . .
C77 C76 C75 120.2(3) . .
C77 C76 H76 119.9 . .
C75 C76 H76 119.9 . .
C78 C77 C76 120.4(3) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C77 C78 C79 120.1(3) . .
C77 C78 H78 119.9 . .
C79 C78 H78 119.9 . .
C78 C79 C80 120.0(3) . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C75 C80 C79 120.4(3) . .
C75 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
C82 C81 C86 117.9(2) . .
C82 C81 P52 120.2(2) . .
C86 C81 P52 121.6(2) . .
C83 C82 C81 120.7(3) . .
C83 C82 H82 119.6 . .
C81 C82 H82 119.6 . .
C84 C83 C82 120.3(3) . .
C84 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C83 C84 C85 119.6(3) . .
C83 C84 H84 120.2 . .
C85 C84 H84 120.2 . .
C86 C85 C84 120.5(3) . .
C86 C85 H85 119.8 . .
C84 C85 H85 119.8 . .
C85 C86 C81 121.0(3) . .
C85 C86 H86 119.5 . .
C81 C86 H86 119.5 . .
C88 C87 Fe5 176.5(2) . .
C87 C88 C89 174.3(3) . .
C90 C89 C88 129.2(2) . .
C90 C89 S51 109.97(18) . .
C88 C89 S51 120.8(2) . .
C89 C90 C91 113.6(2) . .
C89 C90 H90 123.2 . .
C91 C90 H90 123.2 . .
C92 C91 C90 114.0(2) . .
C92 C91 H91 123.0 . .
C90 C91 H91 123.0 . .
C91 C92 C93 128.6(2) . .
C91 C92 S51 110.00(19) . .
C93 C92 S51 121.4(2) . .
C94 C93 C92 178.5(3) . .
C93 C94 C44 179.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.883(2) .
Fe1 C5 2.090(2) .
Fe1 C4 2.115(2) .
Fe1 C1 2.118(2) .
Fe1 C3 2.128(2) .
Fe1 C2 2.134(2) .
Fe1 P1 2.1797(7) .
Fe1 P2 2.1993(7) .
Fe5 C87 1.872(2) .
Fe5 C51 2.090(3) .
Fe5 C52 2.122(3) .
Fe5 C55 2.135(2) .
Fe5 C53 2.143(2) .
Fe5 C54 2.148(2) .
Fe5 P51 2.1778(7) .
Fe5 P52 2.1833(7) .
S1 C39 1.740(2) .
S1 C42 1.738(3) .
S51 C89 1.733(3) .
S51 C92 1.737(3) .
P1 C11 1.838(2) .
P1 C19 1.835(2) .
P1 C13 1.837(2) .
P2 C31 1.837(2) .
P2 C25 1.846(2) .
P2 C12 1.861(2) .
P51 C69 1.837(3) .
P51 C63 1.843(3) .
P51 C61 1.842(3) .
P52 C81 1.843(3) .
P52 C75 1.846(3) .
P52 C62 1.873(3) .
C1 C2 1.418(3) .
C1 C5 1.433(4) .
C1 C6 1.505(4) .
C2 C3 1.435(3) .
C2 C7 1.502(3) .
C3 C4 1.428(3) .
C3 C8 1.505(3) .
C4 C5 1.429(4) .
C4 C9 1.499(4) .
C5 C10 1.507(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.532(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.392(3) .
C13 C18 1.400(4) .
C14 C15 1.392(4) .
C14 H14 0.9500 .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.380(4) .
C16 H16 0.9500 .
C17 C18 1.389(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.389(4) .
C19 C24 1.405(4) .
C20 C21 1.396(4) .
C20 H20 0.9500 .
C21 C22 1.386(4) .
C21 H21 0.9500 .
C22 C23 1.381(4) .
C22 H22 0.9500 .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.387(4) .
C25 C30 1.399(4) .
C26 C27 1.394(4) .
C26 H26 0.9500 .
C27 C28 1.377(4) .
C27 H27 0.9500 .
C28 C29 1.377(4) .
C28 H28 0.9500 .
C29 C30 1.387(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.389(4) .
C31 C32 1.396(4) .
C32 C33 1.384(4) .
C32 H32 0.9500 .
C33 C34 1.380(4) .
C33 H33 0.9500 .
C34 C35 1.373(4) .
C34 H34 0.9500 .
C35 C36 1.395(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.223(3) .
C38 C39 1.413(3) .
C39 C40 1.382(4) .
C40 C41 1.407(3) .
C40 H40 0.9500 .
C41 C42 1.376(4) .
C41 H41 0.9500 .
C42 C43 1.409(3) .
C43 C44 1.210(4) .
C44 C94 1.365(4) .
C51 C55 1.426(4) .
C51 C52 1.426(4) .
C51 C56 1.495(4) .
C52 C53 1.426(4) .
C52 C57 1.497(4) .
C53 C54 1.439(4) .
C53 C58 1.492(4) .
C54 C55 1.426(4) .
C54 C59 1.503(3) .
C55 C60 1.502(4) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.521(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.387(4) .
C63 C68 1.394(4) .
C64 C65 1.389(4) .
C64 H64 0.9500 .
C65 C66 1.378(4) .
C65 H65 0.9500 .
C66 C67 1.388(4) .
C66 H66 0.9500 .
C67 C68 1.393(4) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74 1.396(4) .
C69 C70 1.395(4) .
C70 C71 1.387(4) .
C70 H70 0.9500 .
C71 C72 1.383(4) .
C71 H71 0.9500 .
C72 C73 1.369(4) .
C72 H72 0.9500 .
C73 C74 1.386(4) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C80 1.386(4) .
C75 C76 1.398(4) .
C76 C77 1.389(4) .
C76 H76 0.9500 .
C77 C78 1.374(6) .
C77 H77 0.9500 .
C78 C79 1.383(5) .
C78 H78 0.9500 .
C79 C80 1.393(4) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.397(4) .
C81 C86 1.399(4) .
C82 C83 1.390(4) .
C82 H82 0.9500 .
C83 C84 1.383(4) .
C83 H83 0.9500 .
C84 C85 1.379(4) .
C84 H84 0.9500 .
C85 C86 1.381(4) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C88 1.226(3) .
C88 C89 1.412(3) .
C89 C90 1.378(4) .
C90 C91 1.398(4) .
C90 H90 0.9500 .
C91 C92 1.369(4) .
C91 H91 0.9500 .
C92 C93 1.408(3) .
C93 C94 1.211(4) .
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
C5 C1 C2 C3 -0.7(3) . . . .
C6 C1 C2 C3 174.6(2) . . . .
Fe1 C1 C2 C3 -59.86(16) . . . .
C5 C1 C2 C7 -171.7(2) . . . .
C6 C1 C2 C7 3.6(4) . . . .
Fe1 C1 C2 C7 129.1(2) . . . .
C5 C1 C2 Fe1 59.15(17) . . . .
C6 C1 C2 Fe1 -125.6(2) . . . .
C1 C2 C3 C4 -0.6(3) . . . .
C7 C2 C3 C4 170.2(2) . . . .
Fe1 C2 C3 C4 -60.41(16) . . . .
C1 C2 C3 C8 -170.6(2) . . . .
C7 C2 C3 C8 0.3(4) . . . .
Fe1 C2 C3 C8 129.7(2) . . . .
C1 C2 C3 Fe1 59.77(17) . . . .
C7 C2 C3 Fe1 -129.4(3) . . . .
C2 C3 C4 C5 1.8(3) . . . .
C8 C3 C4 C5 171.5(2) . . . .
Fe1 C3 C4 C5 -59.12(17) . . . .
C2 C3 C4 C9 -169.7(2) . . . .
C8 C3 C4 C9 0.0(4) . . . .
Fe1 C3 C4 C9 129.4(3) . . . .
C2 C3 C4 Fe1 60.88(16) . . . .
C8 C3 C4 Fe1 -129.4(2) . . . .
C3 C4 C5 C1 -2.2(3) . . . .
C9 C4 C5 C1 169.2(2) . . . .
Fe1 C4 C5 C1 -62.31(16) . . . .
C3 C4 C5 C10 -177.8(2) . . . .
C9 C4 C5 C10 -6.4(4) . . . .
Fe1 C4 C5 C10 122.1(3) . . . .
C3 C4 C5 Fe1 60.13(17) . . . .
C9 C4 C5 Fe1 -128.5(3) . . . .
C2 C1 C5 C4 1.8(3) . . . .
C6 C1 C5 C4 -173.5(2) . . . .
Fe1 C1 C5 C4 62.25(17) . . . .
C2 C1 C5 C10 177.5(2) . . . .
C6 C1 C5 C10 2.2(4) . . . .
Fe1 C1 C5 C10 -122.0(2) . . . .
C2 C1 C5 Fe1 -60.47(17) . . . .
C6 C1 C5 Fe1 124.3(2) . . . .
C19 P1 C11 C12 178.31(16) . . . .
C13 P1 C11 C12 -76.49(17) . . . .
Fe1 P1 C11 C12 51.86(16) . . . .
P1 C11 C12 P2 -45.90(18) . . . .
C31 P2 C12 C11 152.46(16) . . . .
C25 P2 C12 C11 -107.11(17) . . . .
Fe1 P2 C12 C11 22.72(18) . . . .
C11 P1 C13 C14 105.8(2) . . . .
C19 P1 C13 C14 -146.1(2) . . . .
Fe1 P1 C13 C14 -10.4(2) . . . .
C11 P1 C13 C18 -67.5(2) . . . .
C19 P1 C13 C18 40.6(2) . . . .
Fe1 P1 C13 C18 176.22(17) . . . .
C18 C13 C14 C15 -1.1(4) . . . .
P1 C13 C14 C15 -174.7(2) . . . .
C13 C14 C15 C16 -1.5(4) . . . .
C14 C15 C16 C17 2.5(4) . . . .
C15 C16 C17 C18 -0.9(4) . . . .
C16 C17 C18 C13 -1.8(4) . . . .
C14 C13 C18 C17 2.8(4) . . . .
P1 C13 C18 C17 176.2(2) . . . .
C11 P1 C19 C20 134.4(2) . . . .
C13 P1 C19 C20 31.8(2) . . . .
Fe1 P1 C19 C20 -106.6(2) . . . .
C11 P1 C19 C24 -49.1(2) . . . .
C13 P1 C19 C24 -151.7(2) . . . .
Fe1 P1 C19 C24 69.9(2) . . . .
C24 C19 C20 C21 0.2(4) . . . .
P1 C19 C20 C21 176.7(2) . . . .
C19 C20 C21 C22 -1.0(4) . . . .
C20 C21 C22 C23 0.6(4) . . . .
C21 C22 C23 C24 0.5(4) . . . .
C22 C23 C24 C19 -1.3(4) . . . .
C20 C19 C24 C23 1.0(4) . . . .
P1 C19 C24 C23 -175.7(2) . . . .
C31 P2 C25 C26 -121.6(2) . . . .
C12 P2 C25 C26 133.2(2) . . . .
Fe1 P2 C25 C26 12.1(2) . . . .
C31 P2 C25 C30 55.6(2) . . . .
C12 P2 C25 C30 -49.6(2) . . . .
Fe1 P2 C25 C30 -170.70(16) . . . .
C30 C25 C26 C27 1.5(4) . . . .
P2 C25 C26 C27 178.7(2) . . . .
C25 C26 C27 C28 -1.0(4) . . . .
C26 C27 C28 C29 0.3(4) . . . .
C27 C28 C29 C30 -0.1(4) . . . .
C28 C29 C30 C25 0.7(4) . . . .
C26 C25 C30 C29 -1.4(4) . . . .
P2 C25 C30 C29 -178.7(2) . . . .
C25 P2 C31 C36 -138.5(2) . . . .
C12 P2 C31 C36 -34.5(2) . . . .
Fe1 P2 C31 C36 87.3(2) . . . .
C25 P2 C31 C32 44.2(2) . . . .
C12 P2 C31 C32 148.2(2) . . . .
Fe1 P2 C31 C32 -90.0(2) . . . .
C36 C31 C32 C33 -1.4(4) . . . .
P2 C31 C32 C33 176.1(2) . . . .
C31 C32 C33 C34 2.0(5) . . . .
C32 C33 C34 C35 -1.1(5) . . . .
C33 C34 C35 C36 -0.5(5) . . . .
C32 C31 C36 C35 -0.1(4) . . . .
P2 C31 C36 C35 -177.5(2) . . . .
C34 C35 C36 C31 1.1(4) . . . .
C42 S1 C39 C40 1.2(2) . . . .
C42 S1 C39 C38 -176.5(2) . . . .
C38 C39 C40 C41 176.2(2) . . . .
S1 C39 C40 C41 -1.3(3) . . . .
C39 C40 C41 C42 0.7(3) . . . .
C40 C41 C42 C43 -179.5(3) . . . .
C40 C41 C42 S1 0.3(3) . . . .
C39 S1 C42 C41 -0.8(2) . . . .
C39 S1 C42 C43 179.0(2) . . . .
C55 C51 C52 C53 2.3(3) . . . .
C56 C51 C52 C53 176.8(2) . . . .
Fe5 C51 C52 C53 -60.76(17) . . . .
C55 C51 C52 C57 -172.8(2) . . . .
C56 C51 C52 C57 1.7(4) . . . .
Fe5 C51 C52 C57 124.2(3) . . . .
C55 C51 C52 Fe5 63.05(17) . . . .
C56 C51 C52 Fe5 -122.5(3) . . . .
C51 C52 C53 C54 -1.3(3) . . . .
C57 C52 C53 C54 173.7(2) . . . .
Fe5 C52 C53 C54 -60.64(17) . . . .
C51 C52 C53 C58 -171.3(2) . . . .
C57 C52 C53 C58 3.6(4) . . . .
Fe5 C52 C53 C58 129.3(3) . . . .
C51 C52 C53 Fe5 59.35(17) . . . .
C57 C52 C53 Fe5 -125.7(3) . . . .
C52 C53 C54 C55 -0.2(3) . . . .
C58 C53 C54 C55 170.1(2) . . . .
Fe5 C53 C54 C55 -60.26(16) . . . .
C52 C53 C54 C59 -169.4(2) . . . .
C58 C53 C54 C59 0.9(4) . . . .
Fe5 C53 C54 C59 130.5(2) . . . .
C52 C53 C54 Fe5 60.06(17) . . . .
C58 C53 C54 Fe5 -129.6(3) . . . .
C52 C51 C55 C54 -2.4(3) . . . .
C56 C51 C55 C54 -176.9(2) . . . .
Fe5 C51 C55 C54 60.28(17) . . . .
C52 C51 C55 C60 169.4(2) . . . .
C56 C51 C55 C60 -5.0(4) . . . .
Fe5 C51 C55 C60 -127.9(2) . . . .
C52 C51 C55 Fe5 -62.70(17) . . . .
C56 C51 C55 Fe5 122.9(3) . . . .
C53 C54 C55 C51 1.6(3) . . . .
C59 C54 C55 C51 170.3(2) . . . .
Fe5 C54 C55 C51 -58.75(17) . . . .
C53 C54 C55 C60 -169.9(2) . . . .
C59 C54 C55 C60 -1.3(4) . . . .
Fe5 C54 C55 C60 129.7(3) . . . .
C53 C54 C55 Fe5 60.36(17) . . . .
C59 C54 C55 Fe5 -131.0(3) . . . .
C69 P51 C61 C62 170.47(18) . . . .
C63 P51 C61 C62 -83.2(2) . . . .
Fe5 P51 C61 C62 43.39(19) . . . .
P51 C61 C62 P52 -32.3(2) . . . .
C81 P52 C62 C61 138.52(19) . . . .
C75 P52 C62 C61 -118.8(2) . . . .
Fe5 P52 C62 C61 9.2(2) . . . .
C69 P51 C63 C64 -140.0(2) . . . .
C61 P51 C63 C64 114.3(2) . . . .
Fe5 P51 C63 C64 -4.1(2) . . . .
C69 P51 C63 C68 43.8(2) . . . .
C61 P51 C63 C68 -61.9(2) . . . .
Fe5 P51 C63 C68 179.64(18) . . . .
C68 C63 C64 C65 -1.7(4) . . . .
P51 C63 C64 C65 -178.1(2) . . . .
C63 C64 C65 C66 1.0(5) . . . .
C64 C65 C66 C67 -0.1(5) . . . .
C65 C66 C67 C68 0.0(5) . . . .
C66 C67 C68 C63 -0.7(4) . . . .
C64 C63 C68 C67 1.6(4) . . . .
P51 C63 C68 C67 177.8(2) . . . .
C63 P51 C69 C74 -152.0(2) . . . .
C61 P51 C69 C74 -47.0(2) . . . .
Fe5 P51 C69 C74 72.2(2) . . . .
C63 P51 C69 C70 31.1(3) . . . .
C61 P51 C69 C70 136.0(2) . . . .
Fe5 P51 C69 C70 -104.8(2) . . . .
C74 C69 C70 C71 -0.2(4) . . . .
P51 C69 C70 C71 176.8(2) . . . .
C69 C70 C71 C72 0.8(5) . . . .
C70 C71 C72 C73 -1.2(5) . . . .
C71 C72 C73 C74 1.2(5) . . . .
C72 C73 C74 C69 -0.7(4) . . . .
C70 C69 C74 C73 0.2(4) . . . .
P51 C69 C74 C73 -176.9(2) . . . .
C81 P52 C75 C80 -121.9(2) . . . .
C62 P52 C75 C80 133.3(2) . . . .
Fe5 P52 C75 C80 11.7(3) . . . .
C81 P52 C75 C76 57.7(2) . . . .
C62 P52 C75 C76 -47.0(2) . . . .
Fe5 P52 C75 C76 -168.69(19) . . . .
C80 C75 C76 C77 -0.3(4) . . . .
P52 C75 C76 C77 -179.9(2) . . . .
C75 C76 C77 C78 0.3(5) . . . .
C76 C77 C78 C79 0.1(5) . . . .
C77 C78 C79 C80 -0.5(5) . . . .
C76 C75 C80 C79 0.0(4) . . . .
P52 C75 C80 C79 179.6(2) . . . .
C78 C79 C80 C75 0.4(4) . . . .
C75 P52 C81 C82 38.0(2) . . . .
C62 P52 C81 C82 142.9(2) . . . .
Fe5 P52 C81 C82 -94.8(2) . . . .
C75 P52 C81 C86 -147.4(2) . . . .
C62 P52 C81 C86 -42.5(2) . . . .
Fe5 P52 C81 C86 79.8(2) . . . .
C86 C81 C82 C83 -0.8(4) . . . .
P52 C81 C82 C83 174.0(2) . . . .
C81 C82 C83 C84 0.3(4) . . . .
C82 C83 C84 C85 0.5(4) . . . .
C83 C84 C85 C86 -0.8(4) . . . .
C84 C85 C86 C81 0.3(4) . . . .
C82 C81 C86 C85 0.5(4) . . . .
P52 C81 C86 C85 -174.2(2) . . . .
C92 S51 C89 C90 -1.4(2) . . . .
C92 S51 C89 C88 177.1(2) . . . .
C88 C89 C90 C91 -177.2(3) . . . .
S51 C89 C90 C91 1.1(3) . . . .
C89 C90 C91 C92 -0.1(4) . . . .
C90 C91 C92 C93 178.9(3) . . . .
C90 C91 C92 S51 -1.0(3) . . . .
C89 S51 C92 C91 1.3(2) . . . .
C89 S51 C92 C93 -178.6(2) . . . .
