#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712074.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_7712074
loop_
_publ_author_name
'Schüren, Andreas O.'
'Ridgway, Benjamin M.'
'Di Salvo, Florencia'
'Carella, Luca M.'
'Gramm, Verena K.'
'Metzger, Elisa'
'Doctorovich, Fabio'
'Rentschler, Eva'
'Schünemann, Volker'
'Ruschewitz, Uwe'
'Klein, Axel'
_publ_section_title
;
 Structural insight into halide-coordinated [Fe4S4XnY4−n]2−
 clusters (X, Y = Cl, Br, I) by XRD and Mössbauer spectroscopy
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1277
_journal_page_last               1290
_journal_paper_doi               10.1039/D2DT03203A
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_formula_moiety         '2(Cl3 Fe3 S3), 3(C10 H16 N)'
_chemical_formula_sum            'C30 H48 Cl6 Fe6 N3 S6'
_chemical_formula_weight         1190.87
_chemical_properties_physical    Air-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.898(4)
_cell_angle_beta                 89.793(4)
_cell_angle_gamma                93.675(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2381(5)
_cell_length_b                   12.3598(6)
_cell_length_c                   19.934(1)
_cell_measurement_reflns_used    19252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.56
_cell_measurement_theta_min      3.41
_cell_volume                     2432.4(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.814
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Numeric absorption correction was performed 
using X-RED und X-SHAPE packages.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0387
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7377
_reflns_number_total             10306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03203a2.cif
_cod_data_source_block           aos0153c
_cod_original_cell_volume        2432.42(20)
_cod_database_code               7712074
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C27(H27A,H27B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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 -0.12600(4) 0.33983(4) 1.01347(3) 0.04474(12) Uani 1 1 d . . . . .
Fe2 Fe 0.12765(4) 0.34414(4) 0.96597(2) 0.04385(11) Uani 1 1 d . . . . .
Fe3 Fe 0.04705(4) 0.47332(4) 0.88204(2) 0.04399(11) Uani 1 1 d . . . . .
Cl1 Cl -0.24574(11) 0.18947(9) 1.02204(7) 0.0802(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25462(10) 0.20149(9) 0.93340(6) 0.0728(3) Uani 1 1 d . . . . .
Cl3 Cl 0.08418(12) 0.43980(12) 0.76935(5) 0.0808(3) Uani 1 1 d . . . . .
S1 S 0.06367(8) 0.36929(7) 1.07827(5) 0.04790(19) Uani 1 1 d . . . . .
S2 S 0.23404(7) 0.50147(7) 0.94875(4) 0.04452(17) Uani 1 1 d . . . . .
S3 S -0.06249(8) 0.31989(7) 0.90223(4) 0.04757(19) Uani 1 1 d . . . . .
Fe4 Fe 0.34871(4) 0.94245(4) 0.40792(2) 0.04403(11) Uani 1 1 d . . . . .
Fe5 Fe 0.61087(4) 1.00076(4) 0.39577(2) 0.04360(11) Uani 1 1 d . . . . .
Fe6 Fe 0.42297(4) 0.81400(4) 0.49510(3) 0.04445(12) Uani 1 1 d . . . . .
Cl4 Cl 0.20031(10) 0.88702(10) 0.32346(6) 0.0734(3) Uani 1 1 d . . . . .
Cl5 Cl 0.72327(12) 0.98990(14) 0.30055(6) 0.0945(4) Uani 1 1 d . . . . .
Cl6 Cl 0.35876(11) 0.63646(8) 0.48629(6) 0.0687(3) Uani 1 1 d . . . . .
S4 S 0.25544(7) 0.93256(7) 0.50973(4) 0.04481(18) Uani 1 1 d . . . . .
S5 S 0.44130(8) 1.11542(7) 0.41163(5) 0.04747(19) Uani 1 1 d . . . . .
S6 S 0.51864(8) 0.82780(7) 0.39427(4) 0.04744(18) Uani 1 1 d . . . . .
N1 N 0.9792(3) 0.9300(2) 0.83729(16) 0.0540(7) Uani 1 1 d . . . . .
C1 C 0.6837(4) 0.8634(4) 0.8954(2) 0.0707(11) Uani 1 1 d . . . . .
H1 H 0.731347 0.823388 0.919459 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5651(5) 0.8999(5) 0.9200(3) 0.0885(14) Uani 1 1 d . . . . .
H2 H 0.531769 0.882732 0.959807 0.106 Uiso 1 1 calc R . . . .
C3 C 0.4968(5) 0.9601(5) 0.8873(4) 0.1012(18) Uani 1 1 d . . . . .
H3 H 0.418540 0.988008 0.905838 0.121 Uiso 1 1 calc R . . . .
C4 C 0.5413(5) 0.9808(4) 0.8268(4) 0.105(2) Uani 1 1 d . . . . .
H4 H 0.491387 1.020355 0.803588 0.126 Uiso 1 1 calc R . . . .
C5 C 0.6613(5) 0.9429(4) 0.7994(3) 0.0804(14) Uani 1 1 d . . . . .
H5 H 0.691368 0.956386 0.757999 0.097 Uiso 1 1 calc R . . . .
C6 C 0.7339(4) 0.8851(3) 0.8354(2) 0.0556(8) Uani 1 1 d . . . . .
C7 C 0.8653(4) 0.8465(3) 0.8108(2) 0.0596(9) Uani 1 1 d . . . . .
H7A H 0.864850 0.827808 0.760454 0.072 Uiso 1 1 calc R . . . .
H7B H 0.878954 0.778400 0.824677 0.072 Uiso 1 1 calc R . . . .
C8 C 1.1040(4) 0.8740(4) 0.8157(3) 0.0781(12) Uani 1 1 d . . . . .
H8A H 1.106871 0.809295 0.833708 0.117 Uiso 1 1 calc GR . . . .
H8B H 1.177319 0.925644 0.833546 0.117 Uiso 1 1 calc GR . . . .
H8C H 1.107514 0.851367 0.765913 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.9797(4) 0.9687(4) 0.9145(2) 0.0730(11) Uani 1 1 d . . . . .
H9A H 0.901305 1.006094 0.929502 0.110 Uiso 1 1 calc GR . . . .
H9B H 1.054626 1.019663 0.930140 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.983408 0.905200 0.933725 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.9760(4) 1.0291(4) 0.8074(3) 0.0735(12) Uani 1 1 d . . . . .
H10A H 0.971315 1.003826 0.757625 0.110 Uiso 1 1 calc GR . . . .
H10B H 1.053924 1.077102 0.821118 0.110 Uiso 1 1 calc GR . . . .
H10C H 0.900666 1.069834 0.824102 0.110 Uiso 1 1 calc GR . . . .
N2 N 0.5713(3) 0.3882(3) 0.81460(17) 0.0598(8) Uani 1 1 d . . . . .
C21 C 0.4012(4) 0.6041(3) 0.7961(2) 0.0665(10) Uani 1 1 d . . . . .
H21 H 0.379767 0.608887 0.842137 0.080 Uiso 1 1 calc R . . . .
C22 C 0.3940(5) 0.6965(4) 0.7695(3) 0.0863(15) Uani 1 1 d . . . . .
H22 H 0.368280 0.763651 0.797957 0.104 Uiso 1 1 calc R . . . .
C23 C 0.4244(5) 0.6902(5) 0.7016(3) 0.0890(16) Uani 1 1 d . . . . .
H23 H 0.419846 0.752942 0.684321 0.107 Uiso 1 1 calc R . . . .
C24 C 0.4616(4) 0.5912(5) 0.6591(3) 0.0803(14) Uani 1 1 d . . . . .
H24 H 0.480359 0.586308 0.612806 0.096 Uiso 1 1 calc R . . . .
C25 C 0.4710(4) 0.4991(4) 0.6853(2) 0.0617(9) Uani 1 1 d . . . . .
H25 H 0.498019 0.432662 0.656595 0.074 Uiso 1 1 calc R . . . .
C26 C 0.4407(3) 0.5042(3) 0.75374(18) 0.0490(7) Uani 1 1 d . . . . .
C27 C 0.4438(3) 0.4025(3) 0.77968(19) 0.0530(8) Uani 1 1 d . . . . .
H27A H 0.425821 0.337291 0.740943 0.064 Uiso 1 1 calc R . . . .
H27B H 0.373541 0.403501 0.812584 0.064 Uiso 1 1 calc R . . . .
C28 C 0.5943(5) 0.4784(5) 0.8798(2) 0.0910(16) Uani 1 1 d . . . . .
H28A H 0.601896 0.549935 0.869107 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.673603 0.467053 0.901837 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.522146 0.476323 0.910414 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.5610(5) 0.2763(5) 0.8304(3) 0.106(2) Uani 1 1 d . . . . .
H29A H 0.490550 0.273887 0.861994 0.160 Uiso 1 1 calc GR . . . .
H29B H 0.641515 0.264401 0.851082 0.160 Uiso 1 1 calc GR . . . .
H29C H 0.544151 0.218681 0.788182 0.160 Uiso 1 1 calc GR . . . .
C30 C 0.6836(4) 0.3905(4) 0.7676(3) 0.0776(12) Uani 1 1 d . . . . .
H30A H 0.666548 0.335199 0.724449 0.116 Uiso 1 1 calc GR . . . .
H30B H 0.761475 0.374223 0.788889 0.116 Uiso 1 1 calc GR . . . .
H30C H 0.695569 0.463470 0.759163 0.116 Uiso 1 1 calc GR . . . .
N3 N 0.9060(3) 0.7174(3) 0.43922(19) 0.0605(8) Uani 1 1 d . . . . .
C11 C 1.0370(4) 0.7168(4) 0.5956(3) 0.0808(14) Uani 1 1 d . . . . .
H11 H 1.110887 0.748997 0.579193 0.097 Uiso 1 1 calc R . . . .
C12 C 1.0507(5) 0.6619(5) 0.6461(3) 0.0917(16) Uani 1 1 d . . . . .
H12 H 1.133449 0.656506 0.663560 0.110 Uiso 1 1 calc R . . . .
C13 C 0.9417(6) 0.6143(4) 0.6714(3) 0.0857(15) Uani 1 1 d . . . . .
H13 H 0.950662 0.576821 0.705896 0.103 Uiso 1 1 calc R . . . .
C14 C 0.8215(5) 0.6229(4) 0.6455(3) 0.0814(13) Uani 1 1 d . . . . .
H14 H 0.747666 0.591714 0.662594 0.098 Uiso 1 1 calc R . . . .
C15 C 0.8080(4) 0.6773(4) 0.5942(3) 0.0731(12) Uani 1 1 d . . . . .
H15 H 0.725172 0.681821 0.576576 0.088 Uiso 1 1 calc R . . . .
C16 C 0.9162(4) 0.7255(3) 0.5685(2) 0.0618(9) Uani 1 1 d . . . . .
C17 C 0.9003(4) 0.7868(3) 0.5139(2) 0.0676(11) Uani 1 1 d . . . . .
H17A H 0.968117 0.847237 0.520936 0.081 Uiso 1 1 calc R . . . .
H17B H 0.816735 0.820634 0.520517 0.081 Uiso 1 1 calc R . . . .
C18 C 0.7978(4) 0.6272(4) 0.4232(3) 0.0843(14) Uani 1 1 d . . . . .
H18A H 0.808720 0.575512 0.451051 0.126 Uiso 1 1 calc GR . . . .
H18B H 0.799972 0.588068 0.374944 0.126 Uiso 1 1 calc GR . . . .
H18C H 0.715274 0.660189 0.433280 0.126 Uiso 1 1 calc GR . . . .
C19 C 1.0344(4) 0.6648(4) 0.4253(2) 0.0708(11) Uani 1 1 d . . . . .
H19A H 1.104416 0.722246 0.436020 0.106 Uiso 1 1 calc GR . . . .
H19B H 1.038050 0.624831 0.377302 0.106 Uiso 1 1 calc GR . . . .
H19C H 1.042980 0.613663 0.453815 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.8933(5) 0.7934(4) 0.3919(3) 0.0849(14) Uani 1 1 d . . . . .
H20A H 0.814397 0.832183 0.402250 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.889989 0.749605 0.344471 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.967268 0.847039 0.398640 0.127 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe3 Fe1 Fe2 86.90(2) 2_567 . ?
Cl1 Fe1 Fe2 126.01(4) . . ?
Cl1 Fe1 Fe3 128.22(4) . 2_567 ?
Cl1 Fe1 S1 113.07(4) . . ?
Cl1 Fe1 S2 111.94(4) . 2_567 ?
Cl1 Fe1 S3 109.90(5) . . ?
S1 Fe1 Fe2 52.60(3) . . ?
S1 Fe1 Fe3 52.53(3) . 2_567 ?
S2 Fe1 Fe2 122.03(3) 2_567 . ?
S2 Fe1 Fe3 53.10(2) 2_567 2_567 ?
S2 Fe1 S1 105.62(4) 2_567 . ?
S3 Fe1 Fe2 53.05(2) . . ?
S3 Fe1 Fe3 121.84(3) . 2_567 ?
S3 Fe1 S1 105.63(4) . . ?
S3 Fe1 S2 110.44(3) . 2_567 ?
Fe3 Fe2 Fe1 87.456(19) . . ?
Cl2 Fe2 Fe1 127.79(4) . . ?
Cl2 Fe2 Fe3 125.26(4) . . ?
Cl2 Fe2 S1 111.76(4) . . ?
Cl2 Fe2 S2 109.29(4) . . ?
Cl2 Fe2 S3 113.19(4) . . ?
S1 Fe2 Fe1 53.05(2) . . ?
S1 Fe2 Fe3 122.95(3) . . ?
S1 Fe2 S3 105.28(4) . . ?
S2 Fe2 Fe1 122.83(3) . . ?
S2 Fe2 Fe3 53.22(2) . . ?
S2 Fe2 S1 111.54(4) . . ?
S2 Fe2 S3 105.60(3) . . ?
S3 Fe2 Fe1 52.25(3) . . ?
S3 Fe2 Fe3 52.41(2) . . ?
Fe2 Fe3 Fe1 87.755(19) . 2_567 ?
Cl3 Fe3 Fe1 128.59(4) . 2_567 ?
Cl3 Fe3 Fe2 124.72(4) . . ?
Cl3 Fe3 S1 111.84(4) . 2_567 ?
Cl3 Fe3 S2 113.63(4) . . ?
Cl3 Fe3 S3 108.26(5) . . ?
S1 Fe3 Fe1 53.10(3) 2_567 2_567 ?
S1 Fe3 Fe2 123.43(3) 2_567 . ?
S1 Fe3 S2 105.47(4) 2_567 . ?
S2 Fe3 Fe1 52.38(2) . 2_567 ?
S2 Fe3 Fe2 52.52(2) . . ?
S3 Fe3 Fe1 123.07(3) . 2_567 ?
S3 Fe3 Fe2 53.20(2) . . ?
S3 Fe3 S1 111.83(4) . 2_567 ?
S3 Fe3 S2 105.69(3) . . ?
Fe2 S1 Fe1 74.35(3) . . ?
Fe3 S1 Fe1 74.37(3) 2_567 . ?
Fe3 S1 Fe2 113.02(3) 2_567 . ?
Fe1 S2 Fe2 114.70(4) 2_567 . ?
Fe1 S2 Fe3 74.52(3) 2_567 . ?
Fe2 S2 Fe3 74.26(3) . . ?
Fe1 S3 Fe2 74.70(3) . . ?
Fe1 S3 Fe3 114.64(4) . . ?
Fe3 S3 Fe2 74.39(3) . . ?
Fe5 Fe4 Fe6 87.691(18) . . ?
Cl4 Fe4 Fe5 127.50(4) . . ?
Cl4 Fe4 Fe6 124.83(4) . . ?
Cl4 Fe4 S4 109.02(4) . . ?
Cl4 Fe4 S5 111.60(4) . . ?
Cl4 Fe4 S6 112.62(4) . . ?
S4 Fe4 Fe5 123.34(3) . . ?
S4 Fe4 Fe6 53.02(2) . . ?
S4 Fe4 S6 105.31(3) . . ?
S5 Fe4 Fe5 52.87(2) . . ?
S5 Fe4 Fe6 123.51(3) . . ?
S5 Fe4 S4 112.72(4) . . ?
S5 Fe4 S6 105.42(3) . . ?
S6 Fe4 Fe5 52.55(3) . . ?
S6 Fe4 Fe6 52.31(3) . . ?
Fe4 Fe5 Fe6 86.81(2) . 2_676 ?
Cl5 Fe5 Fe4 128.19(4) . . ?
Cl5 Fe5 Fe6 128.85(5) . 2_676 ?
Cl5 Fe5 S4 109.83(5) . 2_676 ?
Cl5 Fe5 S5 115.96(5) . . ?
Cl5 Fe5 S6 109.08(5) . . ?
S4 Fe5 Fe4 121.97(3) 2_676 . ?
S4 Fe5 Fe6 53.18(2) 2_676 2_676 ?
S4 Fe5 S5 105.75(4) 2_676 . ?
S5 Fe5 Fe4 52.37(2) . . ?
S5 Fe5 Fe6 52.59(3) . 2_676 ?
S6 Fe5 Fe4 52.93(2) . . ?
S6 Fe5 Fe6 122.07(3) . 2_676 ?
S6 Fe5 S4 110.81(3) . 2_676 ?
S6 Fe5 S5 105.29(3) . . ?
Fe5 Fe6 Fe4 87.045(19) 2_676 . ?
Cl6 Fe6 Fe4 126.15(4) . . ?
Cl6 Fe6 Fe5 128.50(4) . 2_676 ?
Cl6 Fe6 S4 114.26(4) . . ?
Cl6 Fe6 S5 111.42(4) . 2_676 ?
Cl6 Fe6 S6 109.05(4) . . ?
S4 Fe6 Fe4 52.09(2) . . ?
S4 Fe6 Fe5 52.48(2) . 2_676 ?
S5 Fe6 Fe4 122.41(3) 2_676 . ?
S5 Fe6 Fe5 52.78(3) 2_676 2_676 ?
S5 Fe6 S4 105.24(3) 2_676 . ?
S6 Fe6 Fe4 52.70(2) . . ?
S6 Fe6 Fe5 122.39(3) . 2_676 ?
S6 Fe6 S4 104.78(3) . . ?
S6 Fe6 S5 111.92(4) . 2_676 ?
Fe4 S4 Fe5 114.13(4) . 2_676 ?
Fe4 S4 Fe6 74.88(3) . . ?
Fe5 S4 Fe6 74.34(3) 2_676 . ?
Fe4 S5 Fe5 74.76(3) . . ?
Fe4 S5 Fe6 113.36(4) . 2_676 ?
Fe6 S5 Fe5 74.63(3) 2_676 . ?
Fe5 S6 Fe4 74.52(3) . . ?
Fe6 S6 Fe4 75.00(3) . . ?
Fe6 S6 Fe5 114.96(4) . . ?
C8 N1 C7 108.7(3) . . ?
C9 N1 C7 111.1(3) . . ?
C9 N1 C8 108.1(3) . . ?
C9 N1 C10 109.5(3) . . ?
C10 N1 C7 111.0(3) . . ?
C10 N1 C8 108.3(3) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 119.7(3) . . ?
C5 C6 C7 121.2(4) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 N1 115.2(3) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 N2 C27 110.4(3) . . ?
C28 N2 C29 110.0(4) . . ?
C29 N2 C27 108.0(3) . . ?
C30 N2 C27 110.9(3) . . ?
C30 N2 C28 109.4(4) . . ?
C30 N2 C29 108.1(4) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C26 119.6(4) . . ?
C26 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 120.9(3) . . ?
C25 C26 C21 119.0(4) . . ?
C25 C26 C27 120.0(3) . . ?
N2 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
C26 C27 N2 115.8(3) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 N3 C17 111.2(3) . . ?
C18 N3 C19 109.0(3) . . ?
C18 N3 C20 109.0(4) . . ?
C19 N3 C17 110.7(3) . . ?
C19 N3 C20 108.1(3) . . ?
C20 N3 C17 108.7(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C16 121.3(5) . . ?
C16 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.0(4) . . ?
C11 C16 C17 121.6(4) . . ?
C15 C16 C17 120.4(4) . . ?
N3 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C16 C17 N3 116.2(3) . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.7628(7) . ?
Fe1 Fe3 2.7613(7) 2_567 ?
Fe1 Cl1 2.2035(10) . ?
Fe1 S1 2.2930(9) . ?
Fe1 S2 2.2695(9) 2_567 ?
Fe1 S3 2.2649(10) . ?
Fe2 Fe3 2.7536(6) . ?
Fe2 Cl2 2.2179(10) . ?
Fe2 S1 2.2792(10) . ?
Fe2 S2 2.2703(9) . ?
Fe2 S3 2.2893(9) . ?
Fe3 Cl3 2.2130(11) . ?
Fe3 S1 2.2759(10) 2_567 ?
Fe3 S2 2.2912(9) . ?
Fe3 S3 2.2655(9) . ?
Fe4 Fe5 2.7603(6) . ?
Fe4 Fe6 2.7752(6) . ?
Fe4 Cl4 2.2145(10) . ?
Fe4 S4 2.2682(9) . ?
Fe4 S5 2.2659(9) . ?
Fe4 S6 2.2854(9) . ?
Fe5 Fe6 2.7621(7) 2_676 ?
Fe5 Cl5 2.1950(12) . ?
Fe5 S4 2.2754(9) 2_676 ?
Fe5 S5 2.2810(9) . ?
Fe5 S6 2.2740(9) . ?
Fe6 Cl6 2.2127(10) . ?
Fe6 S4 2.2964(9) . ?
Fe6 S5 2.2755(10) 2_676 ?
Fe6 S6 2.2736(10) . ?
N1 C7 1.508(5) . ?
N1 C8 1.500(5) . ?
N1 C9 1.490(5) . ?
N1 C10 1.496(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(6) . ?
C1 C6 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 C7 1.495(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C27 1.523(4) . ?
N2 C28 1.486(6) . ?
N2 C29 1.492(5) . ?
N2 C30 1.484(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C21 C26 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 C27 1.479(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N3 C17 1.518(5) . ?
N3 C18 1.494(5) . ?
N3 C19 1.496(5) . ?
N3 C20 1.505(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(7) . ?
C11 C16 1.372(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C16 C17 1.493(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
