##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2013-02-04
_journal_date_accepted     2013-04-03
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue      6
_journal_page_first     581
_journal_page_last     583
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270113009049
_journal_coeditor_code     WQ3029
_publ_contact_author_name     'Dr Yao-Cheng Shi'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Yangzhou University
180 SiWangTing Road
Yangzhou 225002
People's Republic of China
;
_publ_contact_author_email     ycshi@yzu.edu.cn
_publ_contact_author_fax     '86-0514-87857939'
_publ_contact_author_phone     '86-0514-87857939'
_publ_section_title
;
A novel hexairon(II) cluster with one disulfide and two Ph₂PCS³⁻ ligands
;
loop_
    _publ_author_name
    _publ_author_address
    'Yao-Cheng Shi'
;
College of Chemistry and Chemical Engineering
Yangzhou University
180 SiWangTing Road
Yangzhou 225002
People's Republic of China
;
    'Huan-Ren Cheng'
;
College of Chemistry and Chemical Engineering
Yangzhou University
180 SiWangTing Road
Yangzhou 225002
People's Republic of China
;
    'Da-Cong Cheng'
;
College of Chemistry and Chemical Engineering
Yangzhou University
180 SiWangTing Road
Yangzhou 225002
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;\
Hexadecacarbonylbis{μ₃-[(diphenylphosphanyl)methanediidyl]sulfanido}-\
μ₄-disulfido(2-)-hexairon(4 Fe---Fe)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C42 H20 Fe6 O16 P2 S4'
_chemical_formula_sum     'C42 H20 Fe6 O16 P2 S4'
_chemical_formula_iupac     '[Fe6 (C13 H10 P S)2 (S2) (C O)16]'
_chemical_formula_weight     1305.90
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.5129(13)
_cell_length_b     10.5849(13)
_cell_length_c     12.7572(16)
_cell_angle_alpha     83.6258(14)
_cell_angle_beta     87.7599(11)
_cell_angle_gamma     60.5657(14)
_cell_volume     1228.5(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4455
_cell_measurement_theta_min     1.61
_cell_measurement_theta_max     27.47
_cell_measurement_temperature     296
_exptl_crystal_description     block
_exptl_crystal_colour     'orange--red'
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.765
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     650
_exptl_absorpt_coefficient_mu     2.027
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min     0.672
_exptl_absorpt_correction_T_max     0.691
_exptl_special_details     ?
_diffrn_ambient_temperature     296
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10572
_diffrn_reflns_av_R_equivalents     0.0168
_diffrn_reflns_av_sigmaI/netI     0.0285
_diffrn_reflns_theta_min     1.61
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max     0.973
_diffrn_measured_fraction_theta_full     0.973
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     5486
_reflns_number_gt     4453
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0382
_refine_ls_R_factor_gt     0.0268
_refine_ls_wR_factor_gt     0.0644
_refine_ls_wR_factor_ref     0.0708
_refine_ls_goodness_of_fit_ref     1.013
_refine_ls_restrained_S_all     1.013
_refine_ls_number_reflns     5486
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0348P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.374
_refine_diff_density_min     -0.316
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    '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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2003)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2003)'
_computing_structure_solution     'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and WinGX (Farrugia, 2012)
;
_computing_publication_material     'publCIF (Westrip, 2010)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.0994(3) 0.4583(3) 0.8216(2) 0.0496(6) Uani d . 1 1 . .
    C C2 0.3294(3) 0.2307(3) 0.9242(2) 0.0476(6) Uani d . 1 1 . .
    C C3 0.3156(3) 0.2258(3) 0.7214(2) 0.0533(7) Uani d . 1 1 . .
    C C4 0.2271(3) 0.5252(3) 0.63452(19) 0.0451(6) Uani d . 1 1 . .
    C C5 0.2988(3) 0.7179(3) 0.66234(18) 0.0464(6) Uani d . 1 1 . .
    C C6 0.6080(3) 0.6517(3) 0.60315(19) 0.0473(6) Uani d . 1 1 . .
    C C7 0.8443(3) 0.3940(3) 0.65607(18) 0.0456(6) Uani d . 1 1 . .
    C C8 0.6384(3) 0.5652(3) 0.79944(18) 0.0409(6) Uani d . 1 1 . .
    C C9 0.4811(2) 0.3519(2) 0.80440(15) 0.0294(4) Uani d . 1 1 . .
    C C10 0.7637(2) 0.2312(2) 0.91215(16) 0.0333(5) Uani d . 1 1 . .
    C C11 0.8868(3) 0.2435(3) 0.9254(2) 0.0468(6) Uani d . 1 1 . .
    H H11 0.9210 0.2815 0.8691 0.056 Uiso calc R 1 1 . .
    C C12 0.9599(3) 0.1991(3) 1.0225(2) 0.0552(7) Uani d . 1 1 . .
    H H12 1.0423 0.2084 1.0312 0.066 Uiso calc R 1 1 . .
    C C13 0.9104(3) 0.1419(3) 1.10540(19) 0.0527(7) Uani d . 1 1 . .
    H H13 0.9597 0.1115 1.1701 0.063 Uiso calc R 1 1 . .
    C C14 0.7885(3) 0.1294(3) 1.09293(19) 0.0512(7) Uani d . 1 1 . .
    H H14 0.7555 0.0903 1.1494 0.061 Uiso calc R 1 1 . .
    C C15 0.7139(3) 0.1744(3) 0.99702(17) 0.0421(6) Uani d . 1 1 . .
    H H15 0.6304 0.1666 0.9894 0.051 Uiso calc R 1 1 . .
    C C16 0.7335(2) 0.1134(2) 0.72662(16) 0.0320(5) Uani d . 1 1 . .
    C C17 0.7008(3) 0.0096(3) 0.7757(2) 0.0466(6) Uani d . 1 1 . .
    H H17 0.6448 0.0289 0.8361 0.056 Uiso calc R 1 1 . .
    C C18 0.7509(4) -0.1229(3) 0.7353(3) 0.0596(8) Uani d . 1 1 . .
    H H18 0.7306 -0.1930 0.7696 0.071 Uiso calc R 1 1 . .
    C C19 0.8307(3) -0.1504(3) 0.6446(3) 0.0592(8) Uani d . 1 1 . .
    H H19 0.8618 -0.2380 0.6163 0.071 Uiso calc R 1 1 . .
    C C20 0.8647(3) -0.0491(3) 0.5956(2) 0.0589(7) Uani d . 1 1 . .
    H H20 0.9206 -0.0692 0.5350 0.071 Uiso calc R 1 1 . .
    C C21 0.8159(3) 0.0833(3) 0.6359(2) 0.0463(6) Uani d . 1 1 . .
    H H21 0.8386 0.1520 0.6020 0.056 Uiso calc R 1 1 . .
    Fe Fe1 0.29735(4) 0.35537(4) 0.80964(2) 0.03537(9) Uani d . 1 1 . .
    Fe Fe2 0.37784(3) 0.52361(3) 0.69573(2) 0.03015(8) Uani d . 1 1 . .
    Fe Fe3 0.65129(3) 0.48071(3) 0.68219(2) 0.03075(8) Uani d . 1 1 . .
    O O1 -0.0223(2) 0.5243(3) 0.8346(2) 0.0795(7) Uani d . 1 1 . .
    O O2 0.3507(3) 0.1492(3) 0.99583(17) 0.0785(7) Uani d . 1 1 . .
    O O3 0.3312(3) 0.1400(3) 0.6681(2) 0.0940(8) Uani d . 1 1 . .
    O O4 0.1357(2) 0.5379(3) 0.58043(15) 0.0667(6) Uani d . 1 1 . .
    O O5 0.2457(3) 0.8413(2) 0.64475(17) 0.0751(7) Uani d . 1 1 . .
    O O6 0.5864(3) 0.7589(2) 0.55826(17) 0.0789(7) Uani d . 1 1 . .
    O O7 0.9669(2) 0.3382(3) 0.64407(17) 0.0749(7) Uani d . 1 1 . .
    O O8 0.6274(3) 0.6241(2) 0.87131(15) 0.0622(5) Uani d . 1 1 . .
    P P1 0.66956(6) 0.28395(6) 0.78435(4) 0.02828(12) Uani d . 1 1 . .
    S S1 0.37012(6) 0.50075(6) 0.87151(4) 0.03457(13) Uani d . 1 1 . .
    S S2 0.53376(6) 0.42283(5) 0.56932(4) 0.02771(11) Uani d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0403(15) 0.0539(16) 0.0554(15) -0.0259(13) 0.0015(12) 0.0048(12)
    C2 0.0462(15) 0.0524(15) 0.0490(14) -0.0294(13) 0.0038(11) 0.0017(12)
    C3 0.0494(17) 0.0588(17) 0.0579(16) -0.0315(14) -0.0036(13) -0.0028(14)
    C4 0.0360(13) 0.0605(16) 0.0366(12) -0.0233(12) 0.0005(10) 0.0020(11)
    C5 0.0534(16) 0.0439(14) 0.0321(12) -0.0178(12) 0.0040(11) 0.0016(10)
    C6 0.0684(18) 0.0541(15) 0.0379(12) -0.0449(14) -0.0139(12) 0.0039(11)
    C7 0.0464(16) 0.0635(17) 0.0355(12) -0.0347(14) -0.0058(11) 0.0034(11)
    C8 0.0516(15) 0.0456(13) 0.0344(12) -0.0314(12) -0.0023(10) 0.0005(10)
    C9 0.0292(11) 0.0323(10) 0.0251(9) -0.0147(9) -0.0010(8) 0.0019(8)
    C10 0.0331(12) 0.0321(11) 0.0282(10) -0.0111(9) -0.0059(8) -0.0006(8)
    C11 0.0396(14) 0.0593(16) 0.0411(13) -0.0246(13) -0.0074(11) 0.0003(12)
    C12 0.0384(15) 0.0716(19) 0.0513(15) -0.0226(14) -0.0134(12) -0.0076(14)
    C13 0.0491(16) 0.0522(15) 0.0340(13) -0.0062(13) -0.0153(11) -0.0042(11)
    C14 0.0626(18) 0.0502(15) 0.0298(12) -0.0202(14) -0.0055(11) 0.0031(11)
    C15 0.0457(15) 0.0489(14) 0.0319(11) -0.0242(12) -0.0056(10) 0.0020(10)
    C16 0.0281(11) 0.0322(11) 0.0318(10) -0.0119(9) -0.0046(8) -0.0009(8)
    C17 0.0519(16) 0.0418(13) 0.0479(14) -0.0250(12) 0.0080(12) -0.0049(11)
    C18 0.066(2) 0.0441(15) 0.076(2) -0.0329(15) 0.0055(16) -0.0072(14)
    C19 0.0553(18) 0.0416(14) 0.076(2) -0.0173(13) 0.0007(15) -0.0199(14)
    C20 0.0564(18) 0.0510(16) 0.0589(17) -0.0171(14) 0.0140(14) -0.0167(13)
    C21 0.0465(15) 0.0405(13) 0.0469(13) -0.0179(12) 0.0105(11) -0.0061(11)
    Fe1 0.03145(18) 0.04054(18) 0.03581(17) -0.02000(15) 0.00073(13) 0.00124(14)
    Fe2 0.02970(17) 0.03294(16) 0.02477(15) -0.01395(14) -0.00052(11)
                                                                     0.00188(12)
    Fe3 0.03544(18) 0.03727(17) 0.02560(15) -0.02326(15) -0.00425(12)
                                                                     0.00236(12)
    O1 0.0350(12) 0.0772(15) 0.117(2) -0.0224(11) 0.0096(12) -0.0033(14)
    O2 0.0987(19) 0.0734(15) 0.0654(14) -0.0501(14) -0.0020(12) 0.0257(12)
    O3 0.112(2) 0.0918(19) 0.101(2) -0.0610(17) 0.0034(16) -0.0424(16)
    O4 0.0493(12) 0.1090(18) 0.0451(10) -0.0434(12) -0.0117(9) 0.0062(11)
    O5 0.1011(18) 0.0373(11) 0.0612(13) -0.0166(11) 0.0063(12) 0.0051(9)
    O6 0.129(2) 0.0676(14) 0.0668(13) -0.0721(15) -0.0321(13) 0.0239(11)
    O7 0.0401(12) 0.1144(19) 0.0680(14) -0.0380(13) 0.0007(10) 0.0003(13)
    O8 0.0908(16) 0.0732(13) 0.0436(10) -0.0544(13) 0.0047(10) -0.0174(10)
    P1 0.0283(3) 0.0315(3) 0.0250(2) -0.0153(2) -0.0031(2) 0.0017(2)
    S1 0.0378(3) 0.0372(3) 0.0270(2) -0.0175(2) 0.0027(2) -0.0022(2)
    S2 0.0299(3) 0.0313(3) 0.0227(2) -0.0162(2) -0.00243(19) 0.00112(19)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 O1 . 1.133(3) ?
    C1 Fe1 . 1.824(3) ?
    C2 O2 . 1.131(3) ?
    C2 Fe1 . 1.779(3) ?
    C3 O3 . 1.138(4) ?
    C3 Fe1 . 1.804(3) ?
    C4 O4 . 1.150(3) ?
    C4 Fe2 . 1.786(3) ?
    C5 O5 . 1.138(3) ?
    C5 Fe2 . 1.805(3) ?
    C6 O6 . 1.131(3) ?
    C6 Fe3 . 1.822(2) ?
    C7 O7 . 1.136(3) ?
    C7 Fe3 . 1.804(3) ?
    C8 O8 . 1.136(3) ?
    C8 Fe3 . 1.794(3) ?
    C9 S1 . 1.730(2) y
    C9 P1 . 1.763(2) y
    C9 Fe1 . 1.912(2) y
    C9 Fe2 . 2.0057(19) y
    C10 C11 . 1.381(3) ?
    C10 C15 . 1.389(3) ?
    C10 P1 . 1.825(2) ?
    C11 C12 . 1.392(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.372(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.368(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.385(3) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.385(3) ?
    C16 C21 . 1.387(3) ?
    C16 P1 . 1.821(2) ?
    C17 C18 . 1.386(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.374(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.370(4) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.388(4) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    Fe1 S1 . 2.2473(7) y
    Fe1 Fe2 . 2.6094(5) y
    Fe2 S2 . 2.2095(6) y
    Fe2 S1 . 2.2313(6) y
    Fe2 Fe3 . 2.6825(6) y
    Fe3 S2 . 2.2481(6) y
    Fe3 P1 . 2.2575(6) y
    S2 S2 2_666 2.1490(9) y
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Fe1 C4 2.589(3) . y
    C1 C2 2.681(4) . y
    C1 C3 2.798(4) . y
    C2 C3 2.605(4) . y
    C4 C5 2.559(4) . y
    C6 C7 2.670(4) . y
    C6 C8 2.545(3) . y
    C7 C8 2.808(4) . y
    Cg1 S1 3.433 2_667 y
    Cg1 Cg1 3.7721(17) 2_757 y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 C1 Fe1 . . 176.0(3) ?
    O2 C2 Fe1 . . 178.6(3) ?
    O3 C3 Fe1 . . 177.4(3) ?
    O4 C4 Fe2 . . 168.3(2) y
    O5 C5 Fe2 . . 177.3(2) y
    O6 C6 Fe3 . . 175.8(2) ?
    O7 C7 Fe3 . . 177.1(2) ?
    O8 C8 Fe3 . . 177.2(2) ?
    S1 C9 P1 . . 125.06(13) ?
    S1 C9 Fe1 . . 76.02(9) y
    P1 C9 Fe1 . . 158.35(13) ?
    S1 C9 Fe2 . . 72.94(8) y
    P1 C9 Fe2 . . 106.20(10) ?
    Fe1 C9 Fe2 . . 83.48(8) y
    C11 C10 C15 . . 119.1(2) ?
    C11 C10 P1 . . 120.89(17) ?
    C15 C10 P1 . . 119.94(18) ?
    C10 C11 C12 . . 120.3(2) ?
    C10 C11 H11 . . 119.8 ?
    C12 C11 H11 . . 119.8 ?
    C13 C12 C11 . . 120.0(3) ?
    C13 C12 H12 . . 120.0 ?
    C11 C12 H12 . . 120.0 ?
    C14 C13 C12 . . 120.1(2) ?
    C14 C13 H13 . . 120.0 ?
    C12 C13 H13 . . 120.0 ?
    C13 C14 C15 . . 120.6(3) ?
    C13 C14 H14 . . 119.7 ?
    C15 C14 H14 . . 119.7 ?
    C14 C15 C10 . . 119.9(2) ?
    C14 C15 H15 . . 120.0 ?
    C10 C15 H15 . . 120.0 ?
    C17 C16 C21 . . 118.9(2) ?
    C17 C16 P1 . . 119.03(18) ?
    C21 C16 P1 . . 122.02(18) ?
    C16 C17 C18 . . 120.5(2) ?
    C16 C17 H17 . . 119.7 ?
    C18 C17 H17 . . 119.7 ?
    C19 C18 C17 . . 119.9(3) ?
    C19 C18 H18 . . 120.1 ?
    C17 C18 H18 . . 120.1 ?
    C20 C19 C18 . . 120.2(3) ?
    C20 C19 H19 . . 119.9 ?
    C18 C19 H19 . . 119.9 ?
    C19 C20 C21 . . 120.2(3) ?
    C19 C20 H20 . . 119.9 ?
    C21 C20 H20 . . 119.9 ?
    C16 C21 C20 . . 120.1(2) ?
    C16 C21 H21 . . 119.9 ?
    C20 C21 H21 . . 119.9 ?
    C2 Fe1 C3 . . 93.30(13) ?
    C2 Fe1 C1 . . 96.18(12) ?
    C3 Fe1 C1 . . 100.99(13) ?
    C2 Fe1 C9 . . 99.20(10) ?
    C3 Fe1 C9 . . 104.78(11) ?
    C1 Fe1 C9 . . 149.02(11) ?
    C2 Fe1 S1 . . 99.68(9) ?
    C3 Fe1 S1 . . 151.54(9) ?
    C1 Fe1 S1 . . 102.64(9) ?
    C9 Fe1 S1 . . 48.32(7) ?
    C2 Fe1 Fe2 . . 147.42(9) ?
    C3 Fe1 Fe2 . . 103.46(9) ?
    C1 Fe1 Fe2 . . 107.51(8) ?
    C9 Fe1 Fe2 . . 49.79(6) ?
    S1 Fe1 Fe2 . . 54.078(18) ?
    C4 Fe2 C5 . . 90.92(13) ?
    C4 Fe2 C9 . . 112.45(10) ?
    C5 Fe2 C9 . . 147.49(10) ?
    C4 Fe2 S2 . . 95.43(8) ?
    C5 Fe2 S2 . . 105.56(8) ?
    C9 Fe2 S2 . . 94.78(6) ?
    C4 Fe2 S1 . . 112.89(8) ?
    C5 Fe2 S1 . . 103.16(8) ?
    C9 Fe2 S1 . . 47.82(6) ?
    S2 Fe2 S1 . . 138.93(2) ?
    C4 Fe2 Fe1 . . 69.28(8) ?
    C5 Fe2 Fe1 . . 134.91(9) ?
    C9 Fe2 Fe1 . . 46.73(6) ?
    S2 Fe2 Fe1 . . 116.01(2) ?
    S1 Fe2 Fe1 . . 54.651(18) ?
    C4 Fe2 Fe3 . . 148.61(8) ?
    C5 Fe2 Fe3 . . 92.58(9) ?
    C9 Fe2 Fe3 . . 79.19(6) ?
    S2 Fe2 Fe3 . . 53.663(17) ?
    S1 Fe2 Fe3 . . 96.620(19) ?
    Fe1 Fe2 Fe3 . . 125.571(15) y
    C8 Fe3 C7 . . 102.63(12) ?
    C8 Fe3 C6 . . 89.46(11) ?
    C7 Fe3 C6 . . 94.82(12) ?
    C8 Fe3 S2 . . 146.05(9) ?
    C7 Fe3 S2 . . 110.90(8) ?
    C6 Fe3 S2 . . 92.85(8) ?
    C8 Fe3 P1 . . 88.98(7) ?
    C7 Fe3 P1 . . 93.53(8) ?
    C6 Fe3 P1 . . 171.64(10) ?
    S2 Fe3 P1 . . 83.90(2) ?
    C8 Fe3 Fe2 . . 93.75(8) ?
    C7 Fe3 Fe2 . . 159.76(9) ?
    C6 Fe3 Fe2 . . 97.16(9) ?
    S2 Fe3 Fe2 . . 52.347(17) ?
    P1 Fe3 Fe2 . . 74.750(18) ?
    C9 P1 C16 . . 105.72(10) ?
    C9 P1 C10 . . 109.13(10) ?
    C16 P1 C10 . . 104.94(10) ?
    C9 P1 Fe3 . . 97.17(7) ?
    C16 P1 Fe3 . . 119.23(7) ?
    C10 P1 Fe3 . . 119.30(8) ?
    C9 S1 Fe2 . . 59.24(6) ?
    C9 S1 Fe1 . . 55.66(7) ?
    Fe2 S1 Fe1 . . 71.27(2) y
    S2 S2 Fe2 2_666 . 108.19(4) ?
    S2 S2 Fe3 2_666 . 109.71(4) ?
    Fe2 S2 Fe3 . . 73.99(2) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C17 H17 O2 2_657 0.93 2.68 3.361(3) 130.9 y
