##############################################################################
#                                                                            #
# 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.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-2014/6
_chemical_name_systematic
;\
Bis(μ-naphthalene-2-thiolato-κ²S:S)\
bis(tricarbonyliron)(Fe---Fe)
;
_chemical_name_common     'BINAP + dithio'
_chemical_formula_moiety     'C26 H14 Fe2 O6 S2'
_chemical_formula_sum     'C26 H14 Fe2 O6 S2'
_chemical_formula_iupac     '[Fe2 (C10 H7 S1)2 (C O)6]'
_chemical_formula_weight     598.19
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.1425(5)
_cell_length_b     16.1771(7)
_cell_length_c     24.5865(11)
_cell_angle_alpha     106.9800(10)
_cell_angle_beta     99.4530(10)
_cell_angle_gamma     96.9980(10)
_cell_volume     3743.7(3)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     186
_cell_measurement_theta_min     2.17
_cell_measurement_theta_max     54.19
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange-red
_exptl_crystal_size_max     0.281
_exptl_crystal_size_mid     0.208
_exptl_crystal_size_min     0.207
_exptl_crystal_density_diffrn     1.592
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1812
_exptl_absorpt_coefficient_mu     1.370
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
Blessing (1995) and SADABS (Sheldrick, 1999)]
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.6565
_exptl_absorpt_correction_T_max     0.7498
_exptl_special_details
;
Fairly large clear crystal block of the complex was selected
for studies in thick paraton oil. The crystal was mounted on
the MiTeGen plastic loop and placed on the copper pin of the
goniometer head. Intensity data were colelcted at 100 K.
;
_diffrn_ambient_temperature     100(2)
_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 APEXII CCD area detector'
_diffrn_measurement_method     '4 omega scans = full sphere'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     50690
_diffrn_reflns_av_R_equivalents     0.0288
_diffrn_reflns_theta_min     0.886
_diffrn_reflns_theta_max     28.483
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     32
_refine_special_details
;
A clear light orange-redblock-likespecimen of (1)
(C₂₆H₁₄Fe₂O₆S₂), approximate dimensions 0.207 x 0.208 x 0.281 mm,
was used for the X-ray crystallographic analysis. Crystal of the compound was
mounted on a thin plastic MiTeGen holder attached to the copper pin positioned
on the goniometer head of the Bruker APEXII diffractometer, equipped with a
SMART CCD area detector. The X-ray intensity data were measured at 100 K. The
intensity data were collected in ω scan mode using the Mo tube (Kα radiation
λ = 0.71073 Å) with a highly oriented graphite monochromator. The
intensities were integrated from 4 series of 364 exposures (1446 total), each
covering 0.5° in ω at 20 seconds of exposure time, with the total data set
being a sphere (APEX2; Bruker, 2009). The space-group determination was done
with the aid of XPREP software (APEX2; Bruker, 2009). The absorption
correction was performed using face-indexing and numerical values obtained
from the set of images recorded with the video-microscope (S1)
followed by the SADABS program that was included in the Bruker AXS software
package (Blessing, 1995; Sheldrick, 1999). The integration of the data
using a triclinic unit cell yielded a total of 50690 reflections to a maximum
θ angle of 28.48° (0.75Å resolution), of which 18799 were independent
(average redundancy 2.696, completeness = 99.2%, Rint = 2.88%, Rsig =
3.73%) and 14329 (76.22%) were greater than 2σ(F²). The final cell
constants of a = 10.1425(5) Å, b = 16.1771(7) Å, c = 24.5865(11)Å, α =
106.9800(10)°, β = 99.4530(10)°, γ = 96.9980(10)°, volume =
3743.7(3) Å³, are based upon the refinement of the XYZ-centroids of
reflections above 20 σ(I). The final anisotropic full-matrix least-squares
refinement on F² with 1056 variables converged at R1 = 4.29% for the
observed data, and wR2 = 11.40% for all data. The goodness-of-fit was 1.072.
Crystal structure of this compound contains 3 independent
molecules in the ASU. THis is interesting and new finding for
such type of Fe(III) thiolates. There are two disordered
fragments in the structure: 1) one naphtyl group and 2) one
carbonyl group. Both were possible to model using two-positional
disorder model.The refinement converged nicely.
;
_reflns_number_total     18799
_reflns_number_gt     14329
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0590
_refine_ls_R_factor_gt     0.0429
_refine_ls_wR_factor_gt     0.1046
_refine_ls_wR_factor_ref     0.1140
_refine_ls_goodness_of_fit_ref     1.072
_refine_ls_restrained_S_all     1.072
_refine_ls_number_reflns     18799
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0574P)²+1.6114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.150
_refine_diff_density_min     -0.729
_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'
    '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
;
APEX3 (Bruker, 2017)
;
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2017)
;
_computing_structure_refinement
;
SHELXTL (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2017)
;
_computing_publication_material
;
SHELXTL (Bruker, 2017)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C100 0.8164(3) 0.5540(2) 0.45477(11) 0.0205(13) Uani d 0.517(4) A 1
    C C101 0.9071(4) 0.6334(2) 0.47434(13) 0.0240(11) Uani d 0.517(4) A 1
    H H101 0.9175 0.6670 0.4489 0.029 Uiso calc 0.517(4) A 1
    C C102 0.9826(3) 0.66365(18) 0.53110(14) 0.0252(11) Uani d 0.517(4) A 1
    H H102 1.0446 0.7179 0.5445 0.030 Uiso calc 0.517(4) A 1
    C C103 0.9675(4) 0.6145(2) 0.56828(11) 0.0240(12) Uani d 0.517(4) A 1
    C C104 0.8769(4) 0.5351(2) 0.54871(13) 0.0231(14) Uani d 0.517(4) A 1
    C C105 0.8013(3) 0.50490(18) 0.49195(14) 0.0214(11) Uani d 0.517(4) A 1
    H H105 0.7393 0.4506 0.4786 0.026 Uiso calc 0.517(4) A 1
    S S2C 0.7208(6) 0.5124(4) 0.3819(3) 0.0179(7) Uani d 0.517(4) A 1
    C C106 1.0415(6) 0.6464(4) 0.62763(16) 0.0277(13) Uani d 0.517(4) A 1
    H H106 1.1002 0.7020 0.6420 0.033 Uiso calc 0.517(4) A 1
    C C107 1.0276(10) 0.5971(5) 0.6632(3) 0.0312(17) Uani d 0.517(4) A 1
    H H107 1.0759 0.6189 0.7026 0.037 Uiso calc 0.517(4) A 1
    C C108 0.9426(5) 0.5141(3) 0.64269(18) 0.0273(12) Uani d 0.517(4) A 1
    H H108 0.9352 0.4794 0.6676 0.033 Uiso calc 0.517(4) A 1
    C C109 0.8704(4) 0.4840(3) 0.58618(15) 0.0231(11) Uani d 0.517(4) A 1
    H H109 0.8148 0.4273 0.5720 0.028 Uiso calc 0.517(4) A 1
    C C200 0.7753(4) 0.5190(3) 0.45040(13) 0.0285(17) Uani d 0.483(4) A 2
    C C201 0.8749(4) 0.5922(2) 0.48155(18) 0.0310(14) Uani d 0.483(4) A 2
    H H201 0.9000 0.6352 0.4640 0.037 Uiso calc 0.483(4) A 2
    C C202 0.9376(4) 0.6026(3) 0.53841(17) 0.0364(17) Uani d 0.483(4) A 2
    C C203 0.9008(4) 0.5397(3) 0.56411(13) 0.036(2) Uani d 0.483(4) A 2
    C C204 0.8012(4) 0.4666(3) 0.53296(16) 0.0380(16) Uani d 0.483(4) A 2
    H H204 0.7761 0.4236 0.5505 0.046 Uiso calc 0.483(4) A 2
    C C205 0.7385(4) 0.4562(2) 0.47610(15) 0.0296(13) Uani d 0.483(4) A 2
    H H205 0.6705 0.4062 0.4548 0.036 Uiso calc 0.483(4) A 2
    S S2CC 0.6957(7) 0.4951(4) 0.3759(3) 0.0198(8) Uani d 0.483(4) A 2
    C C206 1.0390(6) 0.6758(3) 0.5711(3) 0.059(2) Uani d 0.483(4) A 2
    H H206 1.0667 0.7182 0.5535 0.071 Uiso calc 0.483(4) A 2
    C C207 1.0989(10) 0.6873(6) 0.6277(3) 0.068(3) Uani d 0.483(4) A 2
    H H207 1.1684 0.7367 0.6487 0.081 Uiso calc 0.483(4) A 2
    C C208 1.0569(10) 0.6260(6) 0.6545(4) 0.060(3) Uani d 0.483(4) A 2
    H H208 1.0961 0.6348 0.6940 0.072 Uiso calc 0.483(4) A 2
    C C209 0.9603(6) 0.5542(6) 0.62402(17) 0.051(2) Uani d 0.483(4) A 2
    H H209 0.9320 0.5131 0.6425 0.061 Uiso calc 0.483(4) A 2
    C C1A 0.2531(3) 0.05450(17) 0.22046(11) 0.0263(5) Uani d 1 . .
    C C2A 0.3429(3) 0.03714(19) 0.18174(12) 0.0319(6) Uani d 1 . .
    H H2A 0.3773 -0.0162 0.1742 0.038 Uiso calc 1 . .
    C C3A 0.3804(3) 0.0971(2) 0.15513(12) 0.0339(6) Uani d 1 . .
    H H3A 0.4421 0.0853 0.1298 0.041 Uiso calc 1 . .
    C C4A 0.3289(3) 0.17583(18) 0.16470(12) 0.0321(6) Uani d 1 . .
    C C5A 0.3615(3) 0.2384(2) 0.13652(14) 0.0403(7) Uani d 1 . .
    H H5A 0.4222 0.2281 0.1107 0.048 Uiso calc 1 . .
    C C6A 0.3074(3) 0.3123(2) 0.14594(15) 0.0453(8) Uani d 1 . .
    H H6A 0.3293 0.3528 0.1261 0.054 Uiso calc 1 . .
    C C7A 0.2191(4) 0.33040(19) 0.18474(15) 0.0483(9) Uani d 1 . .
    H H7A 0.1825 0.3830 0.1912 0.058 Uiso calc 1 . .
    C C8A 0.1857(3) 0.27204(19) 0.21319(13) 0.0393(7) Uani d 1 . .
    H H8A 0.1267 0.2848 0.2396 0.047 Uiso calc 1 . .
    C C9A 0.2379(3) 0.19332(17) 0.20376(12) 0.0307(6) Uani d 1 . .
    C C10A 0.2017(3) 0.13049(17) 0.23115(11) 0.0288(6) Uani d 1 . .
    H H10A 0.1414 0.1414 0.2571 0.035 Uiso calc 1 . .
    C C11A 0.5461(3) 0.11115(18) 0.40641(12) 0.0336(6) Uani d 1 . .
    C C12A 0.5206(3) 0.17533(19) 0.45576(13) 0.0373(7) Uani d 1 . .
    H H12A 0.4367 0.1959 0.4537 0.045 Uiso calc 1 . .
    C C13A 0.6186(3) 0.20681(19) 0.50593(13) 0.0398(7) Uani d 1 . .
    H H13A 0.6024 0.2491 0.5390 0.048 Uiso calc 1 . .
    C C14A 0.7422(3) 0.17693(18) 0.50866(13) 0.0324(6) Uani d 1 . .
    C C15A 0.8471(3) 0.2082(2) 0.56246(15) 0.0448(8) Uani d 1 . .
    H H15A 0.8307 0.2492 0.5961 0.054 Uiso calc 1 . .
    C C16A 0.9661(3) 0.1793(2) 0.56468(15) 0.0441(8) Uani d 1 . .
    H H16A 1.0334 0.1998 0.5997 0.053 Uiso calc 1 . .
    C C17A 0.9904(3) 0.1184(2) 0.51466(15) 0.0467(8) Uani d 1 . .
    H H17A 1.0750 0.0986 0.5164 0.056 Uiso calc 1 . .
    C C18A 0.8943(3) 0.0870(2) 0.46359(15) 0.0448(8) Uani d 1 . .
    H H18A 0.9119 0.0455 0.4305 0.054 Uiso calc 1 . .
    C C19A 0.7723(3) 0.11625(18) 0.46074(13) 0.0362(7) Uani d 1 . .
    C C20A 0.6653(3) 0.08384(18) 0.40794(12) 0.0355(6) Uani d 1 . .
    H H20A 0.6808 0.0427 0.3742 0.043 Uiso calc 1 . .
    C C1AA 0.2614(3) -0.18001(18) 0.27694(12) 0.0324(6) Uani d 1 . .
    C C2AA 0.4926(3) -0.09577(17) 0.25554(11) 0.0292(6) Uani d 1 . .
    C C3AA 0.4558(3) -0.09622(17) 0.36195(12) 0.0299(6) Uani d 1 . .
    C C4AA 0.0571(3) -0.0555(3) 0.33447(14) 0.0459(8) Uani d 1 . .
    C C5AA 0.2637(3) 0.01955(19) 0.41994(13) 0.0369(7) Uani d 1 . .
    C C1B 0.2619(3) 0.42083(15) 1.00599(11) 0.0262(5) Uani d 1 . .
    C C2B 0.1303(3) 0.41799(16) 1.01238(12) 0.0280(5) Uani d 1 . .
    H H2B 0.0585 0.3867 0.9801 0.034 Uiso calc 1 . .
    C C3B 0.0999(3) 0.46126(16) 1.06678(12) 0.0301(6) Uani d 1 . .
    C C4B -0.0356(3) 0.45973(18) 1.07458(14) 0.0381(7) Uani d 1 . .
    H H4B -0.1092 0.4290 1.0429 0.046 Uiso calc 1 . .
    C C5B -0.0605(4) 0.50302(19) 1.12824(15) 0.0440(8) Uani d 1 . .
    H H5B -0.1515 0.5019 1.1333 0.053 Uiso calc 1 . .
    C C6B 0.0469(4) 0.5484(2) 1.17514(15) 0.0467(9) Uani d 1 . .
    H H6B 0.0282 0.5782 1.2117 0.056 Uiso calc 1 . .
    C C7B 0.1780(4) 0.55041(19) 1.16894(14) 0.0419(7) Uani d 1 . .
    H H7B 0.2498 0.5811 1.2014 0.050 Uiso calc 1 . .
    C C8B 0.2091(3) 0.50738(17) 1.11469(12) 0.0343(6) Uani d 1 . .
    C C9B 0.3441(3) 0.50917(17) 1.10660(13) 0.0343(6) Uani d 1 . .
    H H9B 0.4175 0.5397 1.1384 0.041 Uiso calc 1 . .
    C C10B 0.3704(3) 0.46742(16) 1.05351(12) 0.0305(6) Uani d 1 . .
    H H10B 0.4615 0.4697 1.0485 0.037 Uiso calc 1 . .
    C C11B 0.1615(3) 0.10141(16) 0.95257(11) 0.0255(5) Uani d 1 . .
    C C12B 0.0303(3) 0.05736(16) 0.91998(11) 0.0250(5) Uani d 1 . .
    H H12B -0.0258 0.0867 0.9000 0.030 Uiso calc 1 . .
    C C13B -0.0159(3) -0.02689(17) 0.91715(11) 0.0263(5) Uani d 1 . .
    H H13B -0.1041 -0.0557 0.8951 0.032 Uiso calc 1 . .
    C C14B 0.0662(3) -0.07187(17) 0.94667(11) 0.0269(5) Uani d 1 . .
    C C15B 0.0192(3) -0.15947(17) 0.94563(11) 0.0266(5) Uani d 1 . .
    H H15B -0.0686 -0.1898 0.9241 0.032 Uiso calc 1 . .
    C C16B 0.1014(3) -0.19924(17) 0.97585(12) 0.0306(6) Uani d 1 . .
    H H16B 0.0707 -0.2576 0.9749 0.037 Uiso calc 1 . .
    C C17B 0.2302(3) -0.15488(19) 1.00819(13) 0.0364(6) Uani d 1 . .
    H H17B 0.2847 -0.1833 1.0296 0.044 Uiso calc 1 . .
    C C18B 0.2795(3) -0.07200(19) 1.00979(13) 0.0338(6) Uani d 1 . .
    H H18B 0.3681 -0.0437 1.0316 0.041 Uiso calc 1 . .
    C C19B 0.1993(3) -0.02810(17) 0.97914(11) 0.0264(5) Uani d 1 . .
    C C20B 0.2435(3) 0.05997(17) 0.98152(11) 0.0259(5) Uani d 1 . .
    H H20B 0.3310 0.0904 1.0035 0.031 Uiso calc 1 . .
    C C1BB -0.0081(3) 0.25803(18) 0.87534(12) 0.0304(6) Uani d 1 . .
    C C2BB 0.1503(2) 0.13640(18) 0.83303(11) 0.0252(5) Uani d 1 . .
    C C3BB 0.1985(3) 0.2857(2) 0.81968(13) 0.0377(7) Uani d 1 . .
    C C4BB 0.4267(3) 0.14321(18) 0.90957(11) 0.0266(5) Uani d 1 . .
    C C5BB 0.5282(3) 0.2964(2) 1.00235(13) 0.0384(7) Uani d 1 . .
    C C6BB 0.5034(3) 0.27980(17) 0.88585(13) 0.0338(6) Uani d 1 . .
    C C1C 0.6086(3) 0.40629(16) 0.24883(10) 0.0245(5) Uani d 1 . .
    C C2C 0.5961(3) 0.33215(17) 0.26491(11) 0.0275(5) Uani d 1 . .
    H H2C 0.5430 0.3277 0.2927 0.033 Uiso calc 1 . .
    C C3C 0.6618(3) 0.26161(16) 0.24041(11) 0.0258(5) Uani d 1 . .
    C C4C 0.6543(3) 0.18533(18) 0.25756(13) 0.0367(7) Uani d 1 . .
    H H4C 0.6032 0.1799 0.2858 0.044 Uiso calc 1 . .
    C C5C 0.7206(3) 0.11908(19) 0.23363(14) 0.0391(7) Uani d 1 . .
    H H5C 0.7160 0.0685 0.2459 0.047 Uiso calc 1 . .
    C C6C 0.7951(3) 0.12525(19) 0.19129(13) 0.0377(7) Uani d 1 . .
    H H6C 0.8396 0.0786 0.1747 0.045 Uiso calc 1 . .
    C C7C 0.8039(3) 0.19805(18) 0.17376(12) 0.0337(6) Uani d 1 . .
    H H7C 0.8547 0.2018 0.1451 0.040 Uiso calc 1 . .
    C C8C 0.7380(3) 0.26807(16) 0.19797(11) 0.0257(5) Uani d 1 . .
    C C9C 0.7486(3) 0.34565(18) 0.18218(11) 0.0302(6) Uani d 1 . .
    H H9C 0.7996 0.3508 0.1538 0.036 Uiso calc 1 . .
    C C10C 0.6868(3) 0.41301(17) 0.20696(11) 0.0278(5) Uani d 1 . .
    H H10C 0.6960 0.4648 0.1961 0.033 Uiso calc 1 . .
    C C1CC 0.8288(3) 0.62628(18) 0.32046(12) 0.0318(6) Uani d 1 . .
    C C2CC 0.5847(3) 0.67959(18) 0.30599(12) 0.0329(6) Uani d 1 . .
    C C3CC 0.6936(3) 0.69925(19) 0.40997(12) 0.0309(6) Uani d 1 . .
    C C4CC 0.3535(3) 0.5726(2) 0.34629(13) 0.0388(7) Uani d 1 . .
    C C5CC 0.5038(3) 0.5696(2) 0.44228(14) 0.0364(7) Uani d 1 . .
    C C6CC 0.3935(3) 0.4121(2) 0.36289(15) 0.0440(8) Uani d 1 . .
    Fe Fe1A 0.36716(4) -0.07322(2) 0.29994(2) 0.02287(8) Uani d 1 . .
    Fe Fe2A 0.21160(4) 0.02021(3) 0.34675(2) 0.03094(10) Uani d 1 . .
    Fe Fe1B 0.16924(4) 0.24778(2) 0.87881(2) 0.02202(8) Uani d 1 . .
    Fe Fe2B 0.40267(4) 0.25483(2) 0.93459(2) 0.02375(8) Uani d 1 . .
    Fe Fe1C 0.66699(4) 0.61291(2) 0.34206(2) 0.02247(8) Uani d 1 . .
    Fe Fe2C 0.48744(4) 0.51739(2) 0.36576(2) 0.02653(9) Uani d 1 . .
    O O1AA 0.1923(2) -0.24648(14) 0.26385(10) 0.0479(6) Uani d 1 . .
    O O2AA 0.5740(2) -0.10929(14) 0.22936(9) 0.0397(5) Uani d 1 . .
    O O3AA 0.5091(2) -0.11365(14) 0.40032(9) 0.0433(5) Uani d 1 . .
    O O4AA -0.0418(3) -0.1038(2) 0.32503(12) 0.0710(9) Uani d 1 . .
    O O5AA 0.2968(3) 0.01846(14) 0.46633(9) 0.0474(6) Uani d 1 . .
    O O1BB -0.1202(2) 0.26121(15) 0.87380(10) 0.0432(5) Uani d 1 . .
    O O2BB 0.14409(19) 0.06717(13) 0.80239(8) 0.0321(4) Uani d 1 . .
    O O3BB 0.2219(3) 0.31124(19) 0.78316(11) 0.0644(7) Uani d 1 . .
    O O4BB 0.44192(19) 0.07232(12) 0.89199(8) 0.0314(4) Uani d 1 . .
    O O5BB 0.6075(2) 0.32525(17) 1.04449(11) 0.0612(7) Uani d 1 . .
    O O6BB 0.5670(2) 0.29120(13) 0.85373(10) 0.0470(6) Uani d 1 . .
    O O1CC 0.9324(2) 0.63378(16) 0.30906(10) 0.0474(6) Uani d 1 . .
    O O2CC 0.5294(3) 0.72121(15) 0.28223(10) 0.0519(6) Uani d 1 . .
    O O3CC 0.7028(2) 0.75535(14) 0.45218(9) 0.0441(5) Uani d 1 . .
    O O4CC 0.2750(3) 0.61248(19) 0.33417(11) 0.0610(7) Uani d 1 . .
    O O5CC 0.5186(3) 0.60385(16) 0.49096(10) 0.0527(6) Uani d 1 . .
    O O6CC 0.3346(3) 0.34755(15) 0.36192(13) 0.0659(8) Uani d 1 . .
    S S1A 0.19594(7) -0.03012(4) 0.24910(3) 0.02620(13) Uani d 1 . .
    S S2A 0.42270(7) 0.07466(4) 0.33990(3) 0.02801(14) Uani d 1 . .
    S S1B 0.30524(7) 0.37499(4) 0.93697(3) 0.02597(13) Uani d 1 . .
    S S2B 0.20952(6) 0.21648(4) 0.96309(3) 0.02217(12) Uani d 1 . .
    S S1C 0.52290(6) 0.49510(4) 0.27431(3) 0.02480(13) Uani d 1 . .
    C C06A 0.172(3) 0.125(2) 0.3700(13) 0.049(3) Uani d 0.321(18) B 1
    O O06A 0.146(2) 0.1932(14) 0.3863(9) 0.086(3) Uani d 0.321(18) B 1
    O O6AA 0.0809(14) 0.1788(6) 0.3673(4) 0.086(3) Uani d 0.679(18) B 2
    C C6AA 0.1274(12) 0.1173(10) 0.3585(6) 0.049(3) Uani d 0.679(18) B 2
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C100 C101 . 1.3900 ?
    C100 C105 . 1.3900 ?
    C100 S2C . 1.779(7) ?
    C101 C102 . 1.3900 ?
    C102 C103 . 1.3900 ?
    C103 C104 . 1.3900 ?
    C103 C106 . 1.437(3) ?
    C104 C105 . 1.3900 ?
    C104 C109 . 1.411(3) ?
    S2C Fe1C . 2.208(8) ?
    S2C Fe2C . 2.350(7) ?
    C106 C107 . 1.358(3) ?
    C107 C108 . 1.406(3) ?
    C108 C109 . 1.374(3) ?
    C200 C201 . 1.3900 ?
    C200 C205 . 1.3900 ?
    C200 S2CC . 1.784(8) ?
    C201 C202 . 1.3900 ?
    C202 C203 . 1.3900 ?
    C202 C206 . 1.408(3) ?
    C203 C204 . 1.3900 ?
    C203 C209 . 1.436(3) ?
    C204 C205 . 1.3900 ?
    S2CC Fe2C . 2.172(8) ?
    S2CC Fe1C . 2.322(8) ?
    C206 C207 . 1.373(3) ?
    C207 C208 . 1.403(3) ?
    C208 C209 . 1.358(3) ?
    C1A C10A . 1.365(4) ?
    C1A C2A . 1.416(4) ?
    C1A S1A . 1.792(3) ?
    C2A C3A . 1.369(4) ?
    C3A C4A . 1.407(4) ?
    C4A C5A . 1.421(4) ?
    C4A C9A . 1.432(4) ?
    C5A C6A . 1.351(5) ?
    C6A C7A . 1.407(5) ?
    C7A C8A . 1.371(4) ?
    C8A C9A . 1.410(4) ?
    C9A C10A . 1.418(4) ?
    C11A C20A . 1.336(4) ?
    C11A C12A . 1.432(4) ?
    C11A S2A . 1.781(3) ?
    C12A C13A . 1.370(4) ?
    C13A C14A . 1.396(4) ?
    C14A C19A . 1.400(4) ?
    C14A C15A . 1.467(4) ?
    C15A C16A . 1.345(5) ?
    C16A C17A . 1.413(5) ?
    C17A C18A . 1.375(5) ?
    C18A C19A . 1.376(5) ?
    C19A C20A . 1.463(4) ?
    C1AA O1AA . 1.136(3) ?
    C1AA Fe1A . 1.798(3) ?
    C2AA O2AA . 1.132(3) ?
    C2AA Fe1A . 1.811(3) ?
    C3AA O3AA . 1.134(3) ?
    C3AA Fe1A . 1.798(3) ?
    C4AA O4AA . 1.139(4) ?
    C4AA Fe2A . 1.791(4) ?
    C5AA O5AA . 1.141(4) ?
    C5AA Fe2A . 1.794(3) ?
    C1B C2B . 1.366(4) ?
    C1B C10B . 1.416(4) ?
    C1B S1B . 1.792(3) ?
    C2B C3B . 1.420(4) ?
    C3B C4B . 1.417(4) ?
    C3B C8B . 1.424(4) ?
    C4B C5B . 1.381(4) ?
    C5B C6B . 1.398(5) ?
    C6B C7B . 1.361(5) ?
    C7B C8B . 1.419(4) ?
    C8B C9B . 1.413(4) ?
    C9B C10B . 1.369(4) ?
    C11B C20B . 1.367(4) ?
    C11B C12B . 1.416(4) ?
    C11B S2B . 1.796(3) ?
    C12B C13B . 1.364(4) ?
    C13B C14B . 1.417(4) ?
    C14B C19B . 1.430(4) ?
    C14B C15B . 1.430(4) ?
    C15B C16B . 1.367(4) ?
    C16B C17B . 1.397(4) ?
    C17B C18B . 1.360(4) ?
    C18B C19B . 1.409(4) ?
    C19B C20B . 1.422(4) ?
    C1BB O1BB . 1.139(3) ?
    C1BB Fe1B . 1.817(3) ?
    C2BB O2BB . 1.140(3) ?
    C2BB Fe1B . 1.792(3) ?
    C3BB O3BB . 1.138(4) ?
    C3BB Fe1B . 1.787(3) ?
    C4BB O4BB . 1.141(3) ?
    C4BB Fe2B . 1.790(3) ?
    C5BB O5BB . 1.136(4) ?
    C5BB Fe2B . 1.813(3) ?
    C6BB O6BB . 1.139(3) ?
    C6BB Fe2B . 1.797(3) ?
    C1C C2C . 1.367(4) ?
    C1C C10C . 1.418(3) ?
    C1C S1C . 1.781(3) ?
    C2C C3C . 1.423(3) ?
    C3C C4C . 1.413(4) ?
    C3C C8C . 1.416(3) ?
    C4C C5C . 1.373(4) ?
    C5C C6C . 1.402(4) ?
    C6C C7C . 1.365(4) ?
    C7C C8C . 1.416(4) ?
    C8C C9C . 1.415(4) ?
    C9C C10C . 1.362(4) ?
    C1CC O1CC . 1.133(3) ?
    C1CC Fe1C . 1.814(3) ?
    C2CC O2CC . 1.150(3) ?
    C2CC Fe1C . 1.784(3) ?
    C3CC O3CC . 1.143(3) ?
    C3CC Fe1C . 1.792(3) ?
    C4CC O4CC . 1.139(4) ?
    C4CC Fe2C . 1.790(3) ?
    C5CC O5CC . 1.138(4) ?
    C5CC Fe2C . 1.793(3) ?
    C6CC O6CC . 1.130(4) ?
    C6CC Fe2C . 1.824(3) ?
    Fe1A S1A . 2.2706(7) ?
    Fe1A Fe2A . 2.5019(5) y
    Fe2A C06A . 1.74(3) ?
    Fe2A C6AA . 1.850(12) ?
    Fe2A S2A . 2.2658(8) ?
    Fe1B S2B . 2.2588(7) ?
    Fe1B S1B . 2.2637(7) y
    Fe1A S2A . 2.2634(7) y
    Fe2A S1A . 2.2702(8) y
    Fe1B Fe2B . 2.5051(5) ?
    Fe2B S2B . 2.2632(7) y
    Fe2B S1B . 2.2758(7) ?
    Fe1C S1C . 2.2827(7) ?
    Fe1C Fe2C . 2.4965(5) ?
    Fe2C S1C . 2.2668(7) ?
    C06A O06A . 1.14(4) ?
    O6AA C6AA . 1.133(15) ?
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
    S1A Fe1A Fe2A . . 56.56(2) y
    S1A Fe2A Fe1A . . 56.57(2) y
    S2A Fe2A Fe1A . . 56.42(2) y
    S2A Fe1A Fe2A . . 56.51(2) y
    Fe2A S1A Fe1A . . 66.87(2) y
    Fe1A S2A Fe2A . . 67.06(2) y
    S2A Fe1A S1A . . 78.90(3) y
    S2A Fe2A S1A . . 78.86(3) y
    C101 C100 C105 . . 120.0 ?
    C101 C100 S2C . . 121.1(3) ?
    C105 C100 S2C . . 118.9(3) ?
    C102 C101 C100 . . 120.0 ?
    C103 C102 C101 . . 120.0 ?
    C102 C103 C104 . . 120.0 ?
    C102 C103 C106 . . 120.6(3) ?
    C104 C103 C106 . . 119.4(3) ?
    C105 C104 C103 . . 120.0 ?
    C105 C104 C109 . . 121.2(3) ?
    C103 C104 C109 . . 118.6(3) ?
    C104 C105 C100 . . 120.0 ?
    C100 S2C Fe1C . . 115.3(3) ?
    C100 S2C Fe2C . . 118.2(4) ?
    Fe1C S2C Fe2C . . 66.3(2) ?
    C107 C106 C103 . . 120.0(5) ?
    C106 C107 C108 . . 120.9(6) ?
    C109 C108 C107 . . 119.2(5) ?
    C108 C109 C104 . . 121.6(4) ?
    C201 C200 C205 . . 120.0 ?
    C201 C200 S2CC . . 124.0(3) ?
    C205 C200 S2CC . . 115.8(3) ?
    C200 C201 C202 . . 120.0 ?
    C203 C202 C201 . . 120.0 ?
    C203 C202 C206 . . 118.6(4) ?
    C201 C202 C206 . . 121.4(4) ?
    C202 C203 C204 . . 120.0 ?
    C202 C203 C209 . . 119.2(5) ?
    C204 C203 C209 . . 120.6(4) ?
    C203 C204 C205 . . 120.0 ?
    C204 C205 C200 . . 120.0 ?
    C200 S2CC Fe2C . . 112.1(4) ?
    C200 S2CC Fe1C . . 117.6(3) ?
    Fe2C S2CC Fe1C . . 67.4(3) ?
    C207 C206 C202 . . 121.6(6) ?
    C206 C207 C208 . . 119.7(8) ?
    C209 C208 C207 . . 120.2(8) ?
    C208 C209 C203 . . 120.5(7) ?
    C10A C1A C2A . . 120.5(2) ?
    C10A C1A S1A . . 120.9(2) ?
    C2A C1A S1A . . 118.3(2) ?
    C3A C2A C1A . . 120.2(3) ?
    C2A C3A C4A . . 121.0(3) ?
    C3A C4A C5A . . 122.8(3) ?
    C3A C4A C9A . . 118.8(2) ?
    C5A C4A C9A . . 118.3(3) ?
    C6A C5A C4A . . 120.9(3) ?
    C5A C6A C7A . . 121.0(3) ?
    C8A C7A C6A . . 119.9(3) ?
    C7A C8A C9A . . 120.9(3) ?
    C8A C9A C10A . . 122.1(3) ?
    C8A C9A C4A . . 118.9(3) ?
    C10A C9A C4A . . 119.0(2) ?
    C1A C10A C9A . . 120.5(3) ?
    C20A C11A C12A . . 121.1(3) ?
    C20A C11A S2A . . 119.4(2) ?
    C12A C11A S2A . . 119.3(2) ?
    C13A C12A C11A . . 119.3(3) ?
    C12A C13A C14A . . 120.2(3) ?
    C13A C14A C19A . . 122.1(3) ?
    C13A C14A C15A . . 121.0(3) ?
    C19A C14A C15A . . 116.9(3) ?
    C16A C15A C14A . . 120.7(3) ?
    C15A C16A C17A . . 119.7(3) ?
    C18A C17A C16A . . 121.4(3) ?
    C17A C18A C19A . . 119.5(3) ?
    C18A C19A C14A . . 121.9(3) ?
    C18A C19A C20A . . 121.8(3) ?
    C14A C19A C20A . . 116.2(3) ?
    C11A C20A C19A . . 121.1(3) ?
    O1AA C1AA Fe1A . . 177.7(3) ?
    O2AA C2AA Fe1A . . 177.8(2) ?
    O3AA C3AA Fe1A . . 177.6(3) ?
    O4AA C4AA Fe2A . . 178.0(3) ?
    O5AA C5AA Fe2A . . 179.5(3) ?
    C2B C1B C10B . . 120.5(2) ?
    C2B C1B S1B . . 122.3(2) ?
    C10B C1B S1B . . 116.9(2) ?
    C1B C2B C3B . . 120.7(3) ?
    C4B C3B C2B . . 121.8(3) ?
    C4B C3B C8B . . 119.4(3) ?
    C2B C3B C8B . . 118.8(3) ?
    C5B C4B C3B . . 119.9(3) ?
    C4B C5B C6B . . 120.6(3) ?
    C7B C6B C5B . . 120.7(3) ?
    C6B C7B C8B . . 120.9(3) ?
    C9B C8B C7B . . 122.3(3) ?
    C9B C8B C3B . . 119.2(2) ?
    C7B C8B C3B . . 118.5(3) ?
    C10B C9B C8B . . 120.8(3) ?
    C9B C10B C1B . . 120.1(3) ?
    C20B C11B C12B . . 120.4(2) ?
    C20B C11B S2B . . 120.2(2) ?
    C12B C11B S2B . . 118.86(19) ?
    C13B C12B C11B . . 120.5(2) ?
    C12B C13B C14B . . 120.7(2) ?
    C13B C14B C19B . . 119.1(2) ?
    C13B C14B C15B . . 122.0(3) ?
    C19B C14B C15B . . 118.9(2) ?
    C16B C15B C14B . . 119.6(3) ?
    C15B C16B C17B . . 120.7(2) ?
    C18B C17B C16B . . 121.6(3) ?
    C17B C18B C19B . . 120.0(3) ?
    C18B C19B C20B . . 122.3(3) ?
    C18B C19B C14B . . 119.1(2) ?
    C20B C19B C14B . . 118.6(2) ?
    C11B C20B C19B . . 120.7(2) ?
    O1BB C1BB Fe1B . . 177.0(3) ?
    O2BB C2BB Fe1B . . 175.9(2) ?
    O3BB C3BB Fe1B . . 177.5(3) ?
    O4BB C4BB Fe2B . . 177.9(2) ?
    O5BB C5BB Fe2B . . 177.5(3) ?
    O6BB C6BB Fe2B . . 176.6(2) ?
    C2C C1C C10C . . 119.9(2) ?
    C2C C1C S1C . . 123.60(19) ?
    C10C C1C S1C . . 116.36(19) ?
    C1C C2C C3C . . 120.6(2) ?
    C4C C3C C8C . . 118.8(2) ?
    C4C C3C C2C . . 121.9(2) ?
    C8C C3C C2C . . 119.2(2) ?
    C5C C4C C3C . . 120.4(3) ?
    C4C C5C C6C . . 120.7(3) ?
    C7C C6C C5C . . 120.2(3) ?
    C6C C7C C8C . . 120.6(3) ?
    C9C C8C C3C . . 118.7(2) ?
    C9C C8C C7C . . 122.0(2) ?
    C3C C8C C7C . . 119.3(2) ?
    C10C C9C C8C . . 121.1(2) ?
    C9C C10C C1C . . 120.5(2) ?
    O1CC C1CC Fe1C . . 177.0(3) ?
    O2CC C2CC Fe1C . . 178.6(3) ?
    O3CC C3CC Fe1C . . 175.8(3) ?
    O4CC C4CC Fe2C . . 175.2(3) ?
    O5CC C5CC Fe2C . . 177.7(3) ?
    O6CC C6CC Fe2C . . 178.9(3) ?
    C1AA Fe1A C3AA . . 89.71(12) ?
    C1AA Fe1A C2AA . . 100.29(13) ?
    C3AA Fe1A C2AA . . 97.06(12) ?
    C1AA Fe1A S2A . . 156.97(10) ?
    C3AA Fe1A S2A . . 95.17(9) ?
    C2AA Fe1A S2A . . 101.42(9) ?
    C1AA Fe1A S1A . . 87.29(9) ?
    C3AA Fe1A S1A . . 155.27(9) ?
    C2AA Fe1A S1A . . 107.63(9) ?
    S2A Fe1A S1A . . 78.90(3) ?
    C1AA Fe1A Fe2A . . 100.48(9) ?
    C3AA Fe1A Fe2A . . 100.06(9) ?
    C2AA Fe1A Fe2A . . 153.02(8) ?
    C06A Fe2A C4AA . . 106.3(10) ?
    C06A Fe2A C5AA . . 92.4(9) ?
    C4AA Fe2A C5AA . . 92.67(14) ?
    C4AA Fe2A C6AA . . 93.9(5) ?
    C5AA Fe2A C6AA . . 101.2(4) ?
    C06A Fe2A S2A . . 91.9(10) ?
    C4AA Fe2A S2A . . 160.08(12) ?
    C5AA Fe2A S2A . . 94.47(10) ?
    C6AA Fe2A S2A . . 102.9(5) ?
    C06A Fe2A S1A . . 112.5(10) ?
    C4AA Fe2A S1A . . 86.68(11) ?
    C5AA Fe2A S1A . . 154.25(10) ?
    C6AA Fe2A S1A . . 104.5(4) ?
    C06A Fe2A Fe1A . . 146.9(11) ?
    C4AA Fe2A Fe1A . . 104.08(12) ?
    C5AA Fe2A Fe1A . . 98.94(10) ?
    C6AA Fe2A Fe1A . . 152.2(4) ?
    C3BB Fe1B C2BB . . 90.00(13) ?
    C3BB Fe1B C1BB . . 99.22(13) ?
    C2BB Fe1B C1BB . . 100.14(12) ?
    C3BB Fe1B S2B . . 160.37(11) ?
    C2BB Fe1B S2B . . 95.04(8) ?
    C1BB Fe1B S2B . . 98.54(9) ?
    C3BB Fe1B S1B . . 85.87(11) ?
    C2BB Fe1B S1B . . 149.73(8) ?
    C1BB Fe1B S1B . . 110.13(9) ?
    S2B Fe1B S1B . . 80.22(3) ?
    C3BB Fe1B Fe2B . . 104.22(10) ?
    C2BB Fe1B Fe2B . . 95.65(8) ?
    C1BB Fe1B Fe2B . . 151.63(9) ?
    S2B Fe1B Fe2B . . 56.44(2) ?
    S1B Fe1B Fe2B . . 56.74(2) ?
    C4BB Fe2B C6BB . . 88.91(12) ?
    C4BB Fe2B C5BB . . 100.78(12) ?
    C6BB Fe2B C5BB . . 99.92(14) ?
    C4BB Fe2B S2B . . 92.38(8) ?
    C6BB Fe2B S2B . . 156.23(10) ?
    C5BB Fe2B S2B . . 103.14(10) ?
    C4BB Fe2B S1B . . 158.22(8) ?
    C6BB Fe2B S1B . . 90.27(9) ?
    C5BB Fe2B S1B . . 100.80(10) ?
    S2B Fe2B S1B . . 79.87(2) ?
    C4BB Fe2B Fe1B . . 102.52(8) ?
    C6BB Fe2B Fe1B . . 100.30(10) ?
    C5BB Fe2B Fe1B . . 149.26(9) ?
    S2B Fe2B Fe1B . . 56.275(19) ?
    S1B Fe2B Fe1B . . 56.28(2) ?
    C2CC Fe1C C3CC . . 89.80(13) ?
    C2CC Fe1C C1CC . . 98.35(13) ?
    C3CC Fe1C C1CC . . 103.22(12) ?
    C2CC Fe1C S2C . . 166.68(17) ?
    C3CC Fe1C S2C . . 94.7(2) ?
    C1CC Fe1C S2C . . 92.8(2) ?
    C2CC Fe1C S1C . . 86.77(9) ?
    C3CC Fe1C S1C . . 147.35(9) ?
    C1CC Fe1C S1C . . 109.41(9) ?
    S2C Fe1C S1C . . 82.66(13) ?
    C2CC Fe1C S2CC . . 159.06(17) ?
    C3CC Fe1C S2CC . . 99.8(2) ?
    C1CC Fe1C S2CC . . 97.5(2) ?
    S1C Fe1C S2CC . . 75.07(14) ?
    C2CC Fe1C Fe2C . . 107.66(10) ?
    C3CC Fe1C Fe2C . . 94.20(9) ?
    C1CC Fe1C Fe2C . . 148.68(9) ?
    S2C Fe1C Fe2C . . 59.57(16) ?
    S1C Fe1C Fe2C . . 56.41(2) ?
    S2CC Fe1C Fe2C . . 53.44(18) ?
    C4CC Fe2C C5CC . . 93.40(13) ?
    C4CC Fe2C C6CC . . 102.03(15) ?
    C5CC Fe2C C6CC . . 96.09(14) ?
    C4CC Fe2C S2CC . . 154.0(2) ?
    C5CC Fe2C S2CC . . 93.2(2) ?
    C6CC Fe2C S2CC . . 102.2(2) ?
    C4CC Fe2C S1C . . 86.76(10) ?
    C5CC Fe2C S1C . . 159.28(10) ?
    C6CC Fe2C S1C . . 104.15(10) ?
    S2CC Fe2C S1C . . 78.4(2) ?
    C4CC Fe2C S2C . . 148.57(19) ?
    C5CC Fe2C S2C . . 89.5(2) ?
    C6CC Fe2C S2C . . 108.77(19) ?
    S1C Fe2C S2C . . 79.92(19) ?
    C4CC Fe2C Fe1C . . 94.84(11) ?
    C5CC Fe2C Fe1C . . 102.38(10) ?
    C6CC Fe2C Fe1C . . 154.14(9) ?
    S2CC Fe2C Fe1C . . 59.2(2) ?
    S1C Fe2C Fe1C . . 57.02(2) ?
    S2C Fe2C Fe1C . . 54.10(17) ?
    C1A S1A Fe2A . . 112.71(9) ?
    C1A S1A Fe1A . . 113.61(9) ?
    C11A S2A Fe1A . . 114.22(10) ?
    C11A S2A Fe2A . . 114.97(10) ?
    C1B S1B Fe1B . . 115.10(9) ?
    C1B S1B Fe2B . . 111.16(9) ?
    Fe1B S1B Fe2B . . 66.99(2) ?
    C11B S2B Fe1B . . 112.34(9) ?
    C11B S2B Fe2B . . 115.56(9) ?
    Fe1B S2B Fe2B . . 67.28(2) ?
    C1C S1C Fe2C . . 114.74(9) ?
    C1C S1C Fe1C . . 111.61(9) ?
    Fe2C S1C Fe1C . . 66.56(2) ?
    O06A C06A Fe2A . . 178(3) ?
    O6AA C6AA Fe2A . . 177.0(10) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C105 C100 C101 C102 . . . . 0.0 ?
    S2C C100 C101 C102 . . . . -178.7(4) ?
    C100 C101 C102 C103 . . . . 0.0 ?
    C101 C102 C103 C104 . . . . 0.0 ?
    C101 C102 C103 C106 . . . . -177.9(4) ?
    C102 C103 C104 C105 . . . . 0.0 ?
    C106 C103 C104 C105 . . . . 177.9(4) ?
    C102 C103 C104 C109 . . . . 175.8(4) ?
    C106 C103 C104 C109 . . . . -6.3(4) ?
    C103 C104 C105 C100 . . . . 0.0 ?
    C109 C104 C105 C100 . . . . -175.7(4) ?
    C101 C100 C105 C104 . . . . 0.0 ?
    S2C C100 C105 C104 . . . . 178.7(4) ?
    C101 C100 S2C Fe1C . . . . -31.5(5) ?
    C105 C100 S2C Fe1C . . . . 149.8(3) ?
    C101 C100 S2C Fe2C . . . . -107.0(3) ?
    C105 C100 S2C Fe2C . . . . 74.3(4) ?
    C102 C103 C106 C107 . . . . -178.9(7) ?
    C104 C103 C106 C107 . . . . 3.3(9) ?
    C103 C106 C107 C108 . . . . 0.8(14) ?
    C106 C107 C108 C109 . . . . -1.6(13) ?
    C107 C108 C109 C104 . . . . -1.6(9) ?
    C105 C104 C109 C108 . . . . -178.6(4) ?
    C103 C104 C109 C108 . . . . 5.6(6) ?
    C205 C200 C201 C202 . . . . 0.0 ?
    S2CC C200 C201 C202 . . . . -175.8(5) ?
    C200 C201 C202 C203 . . . . 0.0 ?
    C200 C201 C202 C206 . . . . 179.8(5) ?
    C201 C202 C203 C204 . . . . 0.0 ?
    C206 C202 C203 C204 . . . . -179.8(5) ?
    C201 C202 C203 C209 . . . . -176.1(5) ?
    C206 C202 C203 C209 . . . . 4.1(5) ?
    C202 C203 C204 C205 . . . . 0.0 ?
    C209 C203 C204 C205 . . . . 176.1(5) ?
    C203 C204 C205 C200 . . . . 0.0 ?
    C201 C200 C205 C204 . . . . 0.0 ?
    S2CC C200 C205 C204 . . . . 176.1(5) ?
    C201 C200 S2CC Fe2C . . . . -107.3(3) ?
    C205 C200 S2CC Fe2C . . . . 76.8(4) ?
    C201 C200 S2CC Fe1C . . . . -32.1(6) ?
    C205 C200 S2CC Fe1C . . . . 151.9(3) ?
    C203 C202 C206 C207 . . . . -1.8(9) ?
    C201 C202 C206 C207 . . . . 178.4(6) ?
    C202 C206 C207 C208 . . . . -1.2(12) ?
    C206 C207 C208 C209 . . . . 1.9(15) ?
    C207 C208 C209 C203 . . . . 0.4(14) ?
    C202 C203 C209 C208 . . . . -3.5(9) ?
    C204 C203 C209 C208 . . . . -179.5(7) ?
    C10A C1A C2A C3A . . . . 0.8(4) ?
    S1A C1A C2A C3A . . . . 174.7(2) ?
    C1A C2A C3A C4A . . . . -1.3(4) ?
    C2A C3A C4A C5A . . . . -177.8(3) ?
    C2A C3A C4A C9A . . . . 1.1(4) ?
    C3A C4A C5A C6A . . . . 178.5(3) ?
    C9A C4A C5A C6A . . . . -0.4(4) ?
    C4A C5A C6A C7A . . . . 1.2(5) ?
    C5A C6A C7A C8A . . . . -0.7(5) ?
    C6A C7A C8A C9A . . . . -0.6(5) ?
    C7A C8A C9A C10A . . . . -177.9(3) ?
    C7A C8A C9A C4A . . . . 1.3(4) ?
    C3A C4A C9A C8A . . . . -179.7(3) ?
    C5A C4A C9A C8A . . . . -0.8(4) ?
    C3A C4A C9A C10A . . . . -0.5(4) ?
    C5A C4A C9A C10A . . . . 178.5(2) ?
    C2A C1A C10A C9A . . . . -0.2(4) ?
    S1A C1A C10A C9A . . . . -173.9(2) ?
    C8A C9A C10A C1A . . . . 179.3(3) ?
    C4A C9A C10A C1A . . . . 0.1(4) ?
    C20A C11A C12A C13A . . . . -2.3(4) ?
    S2A C11A C12A C13A . . . . -176.5(2) ?
    C11A C12A C13A C14A . . . . 0.4(4) ?
    C12A C13A C14A C19A . . . . 1.5(4) ?
    C12A C13A C14A C15A . . . . -178.4(3) ?
    C13A C14A C15A C16A . . . . -179.8(3) ?
    C19A C14A C15A C16A . . . . 0.3(4) ?
    C14A C15A C16A C17A . . . . 0.1(5) ?
    C15A C16A C17A C18A . . . . -0.6(5) ?
    C16A C17A C18A C19A . . . . 0.7(5) ?
    C17A C18A C19A C14A . . . . -0.4(5) ?
    C17A C18A C19A C20A . . . . -178.7(3) ?
    C13A C14A C19A C18A . . . . 179.9(3) ?
    C15A C14A C19A C18A . . . . -0.1(4) ?
    C13A C14A C19A C20A . . . . -1.7(4) ?
    C15A C14A C19A C20A . . . . 178.3(2) ?
    C12A C11A C20A C19A . . . . 2.2(4) ?
    S2A C11A C20A C19A . . . . 176.4(2) ?
    C18A C19A C20A C11A . . . . 178.2(3) ?
    C14A C19A C20A C11A . . . . -0.2(4) ?
    C10B C1B C2B C3B . . . . -0.3(4) ?
    S1B C1B C2B C3B . . . . -174.81(19) ?
    C1B C2B C3B C4B . . . . 179.7(2) ?
    C1B C2B C3B C8B . . . . -0.3(4) ?
    C2B C3B C4B C5B . . . . -179.8(2) ?
    C8B C3B C4B C5B . . . . 0.2(4) ?
    C3B C4B C5B C6B . . . . -0.1(4) ?
    C4B C5B C6B C7B . . . . -0.4(4) ?
    C5B C6B C7B C8B . . . . 0.7(4) ?
    C6B C7B C8B C9B . . . . 179.1(3) ?
    C6B C7B C8B C3B . . . . -0.5(4) ?
    C4B C3B C8B C9B . . . . -179.6(2) ?
    C2B C3B C8B C9B . . . . 0.4(4) ?
    C4B C3B C8B C7B . . . . 0.1(4) ?
    C2B C3B C8B C7B . . . . -179.9(2) ?
    C7B C8B C9B C10B . . . . -179.5(3) ?
    C3B C8B C9B C10B . . . . 0.1(4) ?
    C8B C9B C10B C1B . . . . -0.7(4) ?
    C2B C1B C10B C9B . . . . 0.8(4) ?
    S1B C1B C10B C9B . . . . 175.6(2) ?
    C20B C11B C12B C13B . . . . 0.1(4) ?
    S2B C11B C12B C13B . . . . -171.82(19) ?
    C11B C12B C13B C14B . . . . 0.0(4) ?
    C12B C13B C14B C19B . . . . -0.7(4) ?
    C12B C13B C14B C15B . . . . 178.5(2) ?
    C13B C14B C15B C16B . . . . -178.6(2) ?
    C19B C14B C15B C16B . . . . 0.5(4) ?
    C14B C15B C16B C17B . . . . 0.6(4) ?
    C15B C16B C17B C18B . . . . -1.5(4) ?
    C16B C17B C18B C19B . . . . 1.1(4) ?
    C17B C18B C19B C20B . . . . 177.1(3) ?
    C17B C18B C19B C14B . . . . 0.1(4) ?
    C13B C14B C19B C18B . . . . 178.3(2) ?
    C15B C14B C19B C18B . . . . -0.9(3) ?
    C13B C14B C19B C20B . . . . 1.2(3) ?
    C15B C14B C19B C20B . . . . -178.0(2) ?
    C12B C11B C20B C19B . . . . 0.5(4) ?
    S2B C11B C20B C19B . . . . 172.29(19) ?
    C18B C19B C20B C11B . . . . -178.1(2) ?
    C14B C19B C20B C11B . . . . -1.1(4) ?
    C10C C1C C2C C3C . . . . 0.6(4) ?
    S1C C1C C2C C3C . . . . 176.6(2) ?
    C1C C2C C3C C4C . . . . 177.9(3) ?
    C1C C2C C3C C8C . . . . -1.5(4) ?
    C8C C3C C4C C5C . . . . 0.4(4) ?
    C2C C3C C4C C5C . . . . -179.0(3) ?
    C3C C4C C5C C6C . . . . -0.9(5) ?
    C4C C5C C6C C7C . . . . 0.8(5) ?
    C5C C6C C7C C8C . . . . -0.1(5) ?
    C4C C3C C8C C9C . . . . -178.1(3) ?
    C2C C3C C8C C9C . . . . 1.3(4) ?
    C4C C3C C8C C7C . . . . 0.3(4) ?
    C2C C3C C8C C7C . . . . 179.7(3) ?
    C6C C7C C8C C9C . . . . 177.9(3) ?
    C6C C7C C8C C3C . . . . -0.4(4) ?
    C3C C8C C9C C10C . . . . -0.2(4) ?
    C7C C8C C9C C10C . . . . -178.5(3) ?
    C8C C9C C10C C1C . . . . -0.8(4) ?
    C2C C1C C10C C9C . . . . 0.6(4) ?
    S1C C1C C10C C9C . . . . -175.7(2) ?
    C10A C1A S1A Fe2A . . . . -53.3(2) ?
    C2A C1A S1A Fe2A . . . . 132.89(19) ?
    C10A C1A S1A Fe1A . . . . -126.9(2) ?
    C2A C1A S1A Fe1A . . . . 59.3(2) ?
    C20A C11A S2A Fe1A . . . . 55.3(3) ?
    C12A C11A S2A Fe1A . . . . -130.3(2) ?
    C20A C11A S2A Fe2A . . . . 130.1(2) ?
    C12A C11A S2A Fe2A . . . . -55.5(2) ?
    C2B C1B S1B Fe1B . . . . -37.9(2) ?
    C10B C1B S1B Fe1B . . . . 147.44(17) ?
    C2B C1B S1B Fe2B . . . . -111.5(2) ?
    C10B C1B S1B Fe2B . . . . 73.8(2) ?
    C20B C11B S2B Fe1B . . . . 137.82(19) ?
    C12B C11B S2B Fe1B . . . . -50.2(2) ?
    C20B C11B S2B Fe2B . . . . 63.3(2) ?
    C12B C11B S2B Fe2B . . . . -124.80(18) ?
    C2C C1C S1C Fe2C . . . . 31.9(3) ?
    C10C C1C S1C Fe2C . . . . -151.96(17) ?
    C2C C1C S1C Fe1C . . . . 105.1(2) ?
    C10C C1C S1C Fe1C . . . . -78.7(2) ?
_shelxl_version_number     2014/6
data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2017-11-15
_journal_date_accepted     2018-01-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2018
_journal_volume     74
_journal_issue      2
_journal_page_first     224
_journal_page_last     228
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229618000712
_journal_coeditor_code     FN3252
_publ_contact_author_name     'Charles Mebi'
_publ_contact_author_address
;
Department of Physical Sciences
Arkansas Tech University
1701 N. Boulder Ave
Russellville
Arkansas 72801
USA
;
_publ_contact_author_email     cmebi@atu.ed
_publ_contact_author_fax
;
1 417 836 5507
;
_publ_contact_author_phone
;
1 417 836 5165
;
_publ_section_title
;
Crystal and electronic structure of a hexacarbonyldiiron cluster tethered to
naphthalene-2-thiolate ligands
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Charles Mebi' .
;
Department of Physical Sciences
Arkansas Tech University
1701 N. Boulder Ave
Russellville
Arkansas 72801
USA
;
    'Nikolay Gerasimchuk' .
;
Department of Chemistry
Missouri State University
901 South National Avenue
Springfield
Missouri 65897
USA
;
    'Jordan Labrecque' .
;
Department of Physical Sciences
Arkansas Tech University
1701 N. Boulder Ave
Russellville
Arkansas 72801
USA
;
_publ_section_synopsis
;
The molecular structure of [(μ-naphthalene-2-thiolato)₂Fe₂(CO)₆],
determined by X-ray crystal diffraction, displays intermolecular π--π
stacking interactions between the naphthalene rings, which was confirmed by
Hirshfield surface analysis. The electronic spectrum shows a band which can be
attributed to a π → π* electronic transition within the
naphthalene moiety and a metal-based d → d
transition.
;
