# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'

# Attachment '- XZY2-complex 4.cif'

#==============================================
_journal_coden_Cambridge         0222
_publ_contact_author_name        'Liu, Xiaoming'
_publ_contact_author_address     
;
School of Biological, Chemical Sciences and Engineering
Jiaxing University
Jiaxing 314001
P. R. China
;

_publ_contact_author_email       xiaoming.liu@mail.zjxu.edu.cn
loop_
_publ_author_name
'Xiaoming Liu.'
'Xiao Zhiyin.'

# Name of the person sending the e-mail 'Xiao Zhiyin'
# Email person sending the e-mail 'zhiyin.xiao@mail.zjxu.edu.cn'
# Name of the University 'Jiaxing University'
#Journal the manuscript will be submitted to 'Dalton Transactions'
#==============================================

data_bak1
_database_code_depnum_ccdc_archive 'CCDC 796876'
#TrackingRef '- XZY2-complex 4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Complex 4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 Fe2 I O5 S3'
_chemical_formula_sum            'C11 H15 Fe2 I O5 S3'
_chemical_formula_weight         562.04

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'
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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.888(2)
_cell_length_b                   17.307(3)
_cell_length_c                   28.582(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7859(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5689
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384.0
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            57208
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.44
_reflns_number_total             9907
_reflns_number_gt                5843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Bruker 98 APEX2
;
_computing_cell_refinement       
;
Bruker 98 APEX2
;
_computing_data_reduction        
;
Bruker 98 APEX2
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+3.2783P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0954
_refine_ls_number_reflns         9695
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 1.01697(3) -0.02908(3) 0.793193(19) 0.04800(14) Uani 1 1 d . . .
Fe1 Fe 0.95936(3) 0.03053(3) 0.696422(19) 0.04772(14) Uani 1 1 d . . .
Fe3 Fe 1.23943(3) 0.16138(3) 0.52029(2) 0.05356(15) Uani 1 1 d . . .
Fe4 Fe 1.26993(4) 0.29252(3) 0.449805(19) 0.05112(14) Uani 1 1 d . . .
S1 S 0.90561(6) 0.04935(6) 0.77099(4) 0.0530(2) Uani 1 1 d . . .
I1 I 0.807738(17) 0.016142(18) 0.658433(11) 0.07089(11) Uani 1 1 d . . .
S5 S 1.14873(6) 0.23317(6) 0.47666(4) 0.0561(3) Uani 1 1 d . . .
S3 S 0.97219(6) -0.09456(5) 0.72652(4) 0.0508(2) Uani 1 1 d . . .
S2 S 1.08184(6) 0.04492(5) 0.73698(3) 0.0488(2) Uani 1 1 d . . .
S6 S 1.31686(6) 0.16527(6) 0.45011(4) 0.0564(3) Uani 1 1 d . . .
S4 S 1.30732(6) 0.27873(6) 0.52738(3) 0.0523(2) Uani 1 1 d . . .
I2 I 1.35321(2) 0.089852(19) 0.572714(11) 0.07519(11) Uani 1 1 d . . .
C8 C 1.2048(3) 0.0323(3) 0.66976(17) 0.0826(15) Uani 1 1 d . . .
H8A H 1.1647 0.0328 0.6446 0.124 Uiso 1 1 calc R . .
H8B H 1.2554 0.0070 0.6596 0.124 Uiso 1 1 calc R . .
H8C H 1.2175 0.0844 0.6788 0.124 Uiso 1 1 calc R . .
C10 C 0.8779(3) -0.2216(3) 0.7539(2) 0.0897(16) Uani 1 1 d . . .
H10A H 0.9120 -0.2510 0.7326 0.135 Uiso 1 1 calc R . .
H10B H 0.8231 -0.2446 0.7562 0.135 Uiso 1 1 calc R . .
H10C H 0.9040 -0.2211 0.7842 0.135 Uiso 1 1 calc R . .
C5 C 0.9492(3) -0.0808(3) 0.83313(16) 0.0655(11) Uani 1 1 d . . .
C6 C 0.8537(3) 0.2015(3) 0.7768(2) 0.0934(17) Uani 1 1 d . . .
H6A H 0.8430 0.1938 0.7441 0.140 Uiso 1 1 calc R . .
H6B H 0.8704 0.2541 0.7821 0.140 Uiso 1 1 calc R . .
H6C H 0.8035 0.1906 0.7943 0.140 Uiso 1 1 calc R . .
O5 O 0.9064(3) -0.1132(2) 0.85745(13) 0.1043(12) Uani 1 1 d . . .
C11 C 0.8697(2) -0.1397(2) 0.73614(17) 0.0657(12) Uani 1 1 d . . .
H11A H 0.8381 -0.1094 0.7587 0.079 Uiso 1 1 calc R . .
H11B H 0.8384 -0.1399 0.7070 0.079 Uiso 1 1 calc R . .
C3 C 1.0556(3) 0.0369(3) 0.83726(15) 0.0592(10) Uani 1 1 d . . .
C9 C 1.1682(2) -0.0107(3) 0.71101(15) 0.0596(10) Uani 1 1 d . . .
H9A H 1.2117 -0.0192 0.7343 0.072 Uiso 1 1 calc R . .
H9B H 1.1476 -0.0607 0.7008 0.072 Uiso 1 1 calc R . .
C1 C 0.9582(2) 0.1289(3) 0.67922(15) 0.0577(10) Uani 1 1 d . . .
C7 C 0.9240(3) 0.1474(2) 0.79262(16) 0.0679(12) Uani 1 1 d . . .
H7A H 0.9267 0.1468 0.8265 0.081 Uiso 1 1 calc R . .
H7B H 0.9776 0.1661 0.7809 0.081 Uiso 1 1 calc R . .
C2 C 0.9999(3) -0.0005(2) 0.64130(17) 0.0593(10) Uani 1 1 d . . .
C4 C 1.1027(3) -0.0977(2) 0.79941(14) 0.0551(10) Uani 1 1 d . . .
C21 C 1.4673(3) 0.0857(3) 0.4544(2) 0.0933(17) Uani 1 1 d . . .
H21A H 1.4451 0.0529 0.4785 0.140 Uiso 1 1 calc R . .
H21B H 1.5274 0.0883 0.4572 0.140 Uiso 1 1 calc R . .
H21C H 1.4527 0.0649 0.4243 0.140 Uiso 1 1 calc R . .
C19 C 1.0418(3) 0.2221(3) 0.4004(2) 0.0910(16) Uani 1 1 d . . .
H19A H 0.9979 0.2443 0.4192 0.136 Uiso 1 1 calc R . .
H19B H 1.0175 0.1897 0.3767 0.136 Uiso 1 1 calc R . .
H19C H 1.0736 0.2627 0.3858 0.136 Uiso 1 1 calc R . .
C16 C 1.2480(3) 0.2816(2) 0.38780(18) 0.0650(11) Uani 1 1 d . . .
C17 C 1.2842(3) 0.3316(4) 0.61583(17) 0.0955(17) Uani 1 1 d . . .
H17A H 1.2719 0.2795 0.6251 0.143 Uiso 1 1 calc R . .
H17B H 1.2568 0.3670 0.6368 0.143 Uiso 1 1 calc R . .
H17C H 1.3439 0.3399 0.6169 0.143 Uiso 1 1 calc R . .
C22 C 1.4311(3) 0.1645(2) 0.45926(16) 0.0672(12) Uani 1 1 d . . .
H22A H 1.4575 0.1986 0.4367 0.081 Uiso 1 1 calc R . .
H22B H 1.4435 0.1842 0.4903 0.081 Uiso 1 1 calc R . .
C13 C 1.1932(3) 0.0697(3) 0.50767(18) 0.0729(13) Uani 1 1 d . . .
C20 C 1.0995(3) 0.1743(3) 0.43121(16) 0.0738(13) Uani 1 1 d . . .
H20A H 1.1429 0.1508 0.4121 0.089 Uiso 1 1 calc R . .
H20B H 1.0673 0.1332 0.4457 0.089 Uiso 1 1 calc R . .
C15 C 1.3726(3) 0.3369(3) 0.44134(15) 0.0629(11) Uani 1 1 d . . .
C14 C 1.2154(3) 0.3834(3) 0.45587(15) 0.0618(11) Uani 1 1 d . . .
C18 C 1.2527(3) 0.3450(2) 0.56644(15) 0.0659(11) Uani 1 1 d . . .
H18A H 1.2635 0.3979 0.5571 0.079 Uiso 1 1 calc R . .
H18B H 1.1925 0.3359 0.5650 0.079 Uiso 1 1 calc R . .
C12 C 1.1745(3) 0.1735(3) 0.57042(18) 0.0711(12) Uani 1 1 d . . .
O2 O 1.0255(2) -0.0205(2) 0.60599(12) 0.0831(10) Uani 1 1 d . . .
O4 O 1.1535(2) -0.14298(18) 0.80319(13) 0.0820(10) Uani 1 1 d . . .
O3 O 1.0814(2) 0.0791(2) 0.86396(12) 0.0819(9) Uani 1 1 d . . .
O1 O 0.9588(2) 0.19216(19) 0.66795(11) 0.0796(9) Uani 1 1 d . . .
O7 O 1.1598(3) 0.0131(2) 0.49992(16) 0.1044(13) Uani 1 1 d . . .
O6 O 1.1313(2) 0.1825(2) 0.60144(13) 0.0947(11) Uani 1 1 d . . .
O8 O 1.1778(2) 0.4391(2) 0.46049(13) 0.0871(10) Uani 1 1 d . . .
O10 O 1.2356(2) 0.2715(2) 0.34950(12) 0.0882(10) Uani 1 1 d . . .
O9 O 1.4364(2) 0.3641(2) 0.43874(13) 0.0886(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe2 0.0422(3) 0.0544(3) 0.0474(3) 0.0050(2) 0.0001(2) -0.0018(2)
Fe1 0.0409(3) 0.0534(3) 0.0489(3) 0.0043(2) -0.0023(2) -0.0012(2)
Fe3 0.0525(3) 0.0514(3) 0.0568(4) 0.0028(3) 0.0044(3) 0.0048(3)
Fe4 0.0551(3) 0.0511(3) 0.0471(3) -0.0016(2) 0.0008(3) 0.0005(3)
S1 0.0429(5) 0.0568(6) 0.0592(6) 0.0045(4) 0.0060(5) 0.0040(4)
I1 0.04974(16) 0.0837(2) 0.0793(2) 0.01974(15) -0.01792(14) -0.00506(14)
S5 0.0502(5) 0.0528(6) 0.0651(7) -0.0019(5) -0.0010(5) 0.0027(4)
S3 0.0427(5) 0.0513(5) 0.0585(6) 0.0000(4) -0.0042(4) -0.0021(4)
S2 0.0417(5) 0.0550(5) 0.0496(6) 0.0027(4) 0.0002(4) -0.0055(4)
S6 0.0580(6) 0.0575(6) 0.0539(6) -0.0072(5) 0.0016(5) 0.0065(5)
S4 0.0534(5) 0.0563(6) 0.0471(6) -0.0057(4) 0.0014(5) 0.0027(5)
I2 0.0737(2) 0.0880(2) 0.0639(2) 0.01583(15) 0.00331(15) 0.02026(16)
C8 0.060(3) 0.120(4) 0.068(3) 0.017(3) 0.012(2) -0.017(3)
C10 0.078(3) 0.065(3) 0.127(5) 0.016(3) -0.004(3) -0.012(3)
C5 0.058(3) 0.079(3) 0.060(3) 0.005(2) 0.002(2) -0.008(2)
C6 0.109(4) 0.070(3) 0.101(4) 0.011(3) 0.021(3) 0.031(3)
O5 0.096(3) 0.133(3) 0.084(3) 0.024(2) 0.023(2) -0.038(2)
C11 0.048(2) 0.061(3) 0.089(3) 0.008(2) -0.010(2) -0.0110(19)
C3 0.056(2) 0.069(3) 0.052(3) 0.003(2) -0.001(2) 0.003(2)
C9 0.039(2) 0.082(3) 0.059(3) 0.007(2) 0.0032(19) -0.0001(19)
C1 0.050(2) 0.069(3) 0.054(3) 0.004(2) -0.0012(19) -0.002(2)
C7 0.078(3) 0.060(3) 0.065(3) -0.003(2) 0.011(2) 0.009(2)
C2 0.050(2) 0.063(3) 0.065(3) 0.003(2) -0.007(2) -0.0024(19)
C4 0.051(2) 0.059(2) 0.054(3) 0.0020(18) -0.004(2) -0.009(2)
C21 0.084(4) 0.094(4) 0.102(4) -0.007(3) 0.017(3) 0.018(3)
C19 0.074(3) 0.089(4) 0.109(5) 0.000(3) -0.028(3) -0.006(3)
C16 0.071(3) 0.063(3) 0.061(3) -0.001(2) -0.002(2) 0.001(2)
C17 0.085(3) 0.142(5) 0.059(3) -0.029(3) 0.000(3) 0.009(3)
C22 0.060(3) 0.065(3) 0.077(3) -0.005(2) 0.010(2) 0.012(2)
C13 0.071(3) 0.065(3) 0.083(3) 0.011(2) -0.001(3) 0.006(2)
C20 0.074(3) 0.063(3) 0.085(3) -0.007(2) -0.021(3) -0.008(2)
C15 0.069(3) 0.064(3) 0.055(3) -0.002(2) 0.001(2) -0.003(2)
C14 0.069(3) 0.063(3) 0.053(3) 0.003(2) -0.009(2) -0.001(2)
C18 0.071(3) 0.067(3) 0.060(3) -0.014(2) 0.002(2) 0.008(2)
C12 0.064(3) 0.070(3) 0.080(4) 0.010(2) 0.005(3) 0.006(2)
O2 0.083(2) 0.105(3) 0.062(2) -0.0147(18) 0.0077(18) 0.0012(19)
O4 0.0632(19) 0.069(2) 0.114(3) 0.0110(18) -0.0164(18) 0.0115(17)
O3 0.086(2) 0.093(2) 0.067(2) -0.0162(18) -0.0133(18) -0.0014(19)
O1 0.095(2) 0.065(2) 0.079(2) 0.0177(17) 0.0025(18) 0.0008(17)
O7 0.103(3) 0.059(2) 0.151(4) 0.002(2) -0.004(3) -0.017(2)
O6 0.087(2) 0.114(3) 0.083(3) 0.014(2) 0.033(2) 0.015(2)
O8 0.101(3) 0.064(2) 0.096(3) -0.0068(18) -0.013(2) 0.0230(19)
O10 0.109(3) 0.099(3) 0.057(2) -0.0100(17) -0.010(2) 0.001(2)
O9 0.070(2) 0.100(3) 0.096(3) 0.009(2) 0.0108(19) -0.020(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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 C5 1.807(5) . ?
Fe2 C3 1.808(5) . ?
Fe2 C4 1.816(5) . ?
Fe2 S2 2.2986(11) . ?
Fe2 S1 2.3186(11) . ?
Fe2 S3 2.3285(12) . ?
Fe1 C1 1.772(5) . ?
Fe1 C2 1.785(5) . ?
Fe1 S2 2.2789(11) . ?
Fe1 S1 2.3190(12) . ?
Fe1 S3 2.3385(11) . ?
Fe1 I1 2.6541(7) . ?
Fe3 C12 1.778(5) . ?
Fe3 C13 1.785(5) . ?
Fe3 S5 2.2751(12) . ?
Fe3 S4 2.3085(12) . ?
Fe3 S6 2.3542(12) . ?
Fe3 I2 2.6544(7) . ?
Fe4 C14 1.804(5) . ?
Fe4 C16 1.816(5) . ?
Fe4 C15 1.819(5) . ?
Fe4 S4 2.3079(12) . ?
Fe4 S5 2.3135(12) . ?
Fe4 S6 2.3252(12) . ?
S1 C7 1.829(4) . ?
S5 C20 1.827(4) . ?
S3 C11 1.827(4) . ?
S2 C9 1.834(4) . ?
S6 C22 1.833(4) . ?
S4 C18 1.821(4) . ?
C8 C9 1.510(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.511(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 O5 1.123(5) . ?
C6 C7 1.527(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 O3 1.132(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 O1 1.141(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 O2 1.142(5) . ?
C4 O4 1.130(5) . ?
C21 C22 1.488(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 C20 1.516(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 O10 1.126(5) . ?
C17 C18 1.516(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C13 O7 1.137(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 O9 1.121(5) . ?
C14 O8 1.141(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 O6 1.132(5) . ?

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
C5 Fe2 C3 94.3(2) . . ?
C5 Fe2 C4 93.54(19) . . ?
C3 Fe2 C4 95.17(18) . . ?
C5 Fe2 S2 170.03(15) . . ?
C3 Fe2 S2 89.00(14) . . ?
C4 Fe2 S2 95.53(13) . . ?
C5 Fe2 S1 90.45(15) . . ?
C3 Fe2 S1 94.60(14) . . ?
C4 Fe2 S1 169.14(13) . . ?
S2 Fe2 S1 79.90(4) . . ?
C5 Fe2 S3 95.39(15) . . ?
C3 Fe2 S3 168.95(14) . . ?
C4 Fe2 S3 89.49(13) . . ?
S2 Fe2 S3 80.57(4) . . ?
S1 Fe2 S3 80.08(4) . . ?
C1 Fe1 C2 92.76(19) . . ?
C1 Fe1 S2 92.56(13) . . ?
C2 Fe1 S2 100.00(13) . . ?
C1 Fe1 S1 96.68(14) . . ?
C2 Fe1 S1 170.53(14) . . ?
S2 Fe1 S1 80.30(4) . . ?
C1 Fe1 S3 172.90(14) . . ?
C2 Fe1 S3 90.82(14) . . ?
S2 Fe1 S3 80.77(4) . . ?
S1 Fe1 S3 79.86(4) . . ?
C1 Fe1 I1 88.14(13) . . ?
C2 Fe1 I1 86.46(13) . . ?
S2 Fe1 I1 173.45(4) . . ?
S1 Fe1 I1 93.15(3) . . ?
S3 Fe1 I1 98.21(3) . . ?
C12 Fe3 C13 91.7(2) . . ?
C12 Fe3 S5 90.56(15) . . ?
C13 Fe3 S5 96.56(15) . . ?
C12 Fe3 S4 95.53(16) . . ?
C13 Fe3 S4 172.68(17) . . ?
S5 Fe3 S4 82.16(4) . . ?
C12 Fe3 S6 170.57(15) . . ?
C13 Fe3 S6 93.91(16) . . ?
S5 Fe3 S6 81.27(4) . . ?
S4 Fe3 S6 78.78(4) . . ?
C12 Fe3 I2 89.73(15) . . ?
C13 Fe3 I2 88.82(15) . . ?
S5 Fe3 I2 174.59(4) . . ?
S4 Fe3 I2 92.44(3) . . ?
S6 Fe3 I2 97.96(3) . . ?
C14 Fe4 C16 95.31(19) . . ?
C14 Fe4 C15 94.3(2) . . ?
C16 Fe4 C15 95.0(2) . . ?
C14 Fe4 S4 96.97(14) . . ?
C16 Fe4 S4 167.47(13) . . ?
C15 Fe4 S4 86.60(14) . . ?
C14 Fe4 S5 87.45(15) . . ?
C16 Fe4 S5 96.75(14) . . ?
C15 Fe4 S5 167.94(14) . . ?
S4 Fe4 S5 81.35(4) . . ?
C14 Fe4 S6 168.37(15) . . ?
C16 Fe4 S6 88.07(13) . . ?
C15 Fe4 S6 96.49(14) . . ?
S4 Fe4 S6 79.39(4) . . ?
S5 Fe4 S6 81.09(4) . . ?
C7 S1 Fe2 109.16(15) . . ?
C7 S1 Fe1 112.45(15) . . ?
Fe2 S1 Fe1 83.59(4) . . ?
C20 S5 Fe3 110.89(15) . . ?
C20 S5 Fe4 111.61(17) . . ?
Fe3 S5 Fe4 84.10(4) . . ?
C11 S3 Fe2 110.94(16) . . ?
C11 S3 Fe1 111.93(14) . . ?
Fe2 S3 Fe1 82.95(4) . . ?
C9 S2 Fe1 112.09(14) . . ?
C9 S2 Fe2 109.05(14) . . ?
Fe1 S2 Fe2 84.94(4) . . ?
C22 S6 Fe4 108.93(14) . . ?
C22 S6 Fe3 113.30(15) . . ?
Fe4 S6 Fe3 82.11(4) . . ?
C18 S4 Fe4 113.65(15) . . ?
C18 S4 Fe3 112.65(15) . . ?
Fe4 S4 Fe3 83.48(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C5 Fe2 179.0(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C11 S3 112.0(3) . . ?
C10 C11 H11A 109.2 . . ?
S3 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
S3 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O3 C3 Fe2 178.1(4) . . ?
C8 C9 S2 110.2(3) . . ?
C8 C9 H9A 109.6 . . ?
S2 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
S2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O1 C1 Fe1 178.9(4) . . ?
C6 C7 S1 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
S1 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O2 C2 Fe1 179.7(4) . . ?
O4 C4 Fe2 176.9(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C16 Fe4 177.0(4) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 S6 112.1(3) . . ?
C21 C22 H22A 109.2 . . ?
S6 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
S6 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O7 C13 Fe3 176.4(4) . . ?
C19 C20 S5 111.5(3) . . ?
C19 C20 H20A 109.3 . . ?
S5 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
S5 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O9 C15 Fe4 176.1(4) . . ?
O8 C14 Fe4 176.9(4) . . ?
C17 C18 S4 108.5(3) . . ?
C17 C18 H18A 110.0 . . ?
S4 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
S4 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O6 C12 Fe3 177.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.080

# Name of the person sending the e-mail 'Xiao Zhiyin'
# Email address of the person sending the e-mail 'zhiyin.xiao@mail.zjxu.edu.cn'
# Name of the University 'Jiaxing University'
#Journal the manuscript will be submitted to 'Dalton Transactions'
#==============================================

data_t
_database_code_depnum_ccdc_archive 'CCDC 796877'
#TrackingRef '- XZY2-complex 6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Complex 6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H21 Fe2 I O5 S3'
_chemical_formula_sum            'C14 H21 Fe2 I O5 S3'
_chemical_formula_weight         604.12

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.921(4)
_cell_length_b                   15.049(7)
_cell_length_c                   18.133(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.859(18)
_cell_angle_gamma                90.00
_cell_volume                     2274.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5389
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192.0
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice \f & \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13118
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.40
_reflns_number_total             5706
_reflns_number_gt                2753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+51.6203P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5237
_refine_ls_number_parameters     207
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.3362
_refine_ls_wR_factor_gt          0.2712
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46397(15) 0.83208(9) 0.15599(9) 0.0809(5) Uani 1 1 d . . .
Fe2 Fe -0.0147(2) 0.70230(13) 0.21390(12) 0.0432(5) Uani 1 1 d . . .
Fe1 Fe 0.1608(2) 0.83301(12) 0.14130(11) 0.0399(5) Uani 1 1 d . . .
S1 S 0.1066(5) 0.6814(2) 0.1205(2) 0.0509(9) Uani 1 1 d . B .
S3 S 0.2137(4) 0.7888(2) 0.2699(2) 0.0436(8) Uani 1 1 d . . .
S2 S -0.0962(4) 0.8313(2) 0.1418(2) 0.0415(7) Uani 1 1 d . . .
O4 O -0.1724(16) 0.7577(10) 0.3239(8) 0.086(4) Uani 1 1 d U . .
O5 O 0.1580(14) 0.5574(8) 0.3178(7) 0.070(3) Uani 1 1 d DU . .
O3 O -0.2895(17) 0.5970(9) 0.1169(9) 0.094(5) Uani 1 1 d . . .
O2 O 0.2109(15) 1.0150(9) 0.1776(7) 0.068(4) Uani 1 1 d . . .
O1 O 0.104(2) 0.8631(10) -0.0165(7) 0.062(5) Uani 1 1 d . . .
C4 C -0.1125(19) 0.7372(10) 0.2812(10) 0.056(4) Uani 1 1 d U . .
C5 C 0.090(2) 0.6098(12) 0.2782(11) 0.070(3) Uani 1 1 d DU . .
C3 C -0.187(2) 0.6372(11) 0.1536(10) 0.058(4) Uani 1 1 d . . .
C2 C 0.1861(18) 0.9542(14) 0.1628(9) 0.054(4) Uani 1 1 d . . .
C6 C 0.384(3) 0.8499(13) 0.4567(10) 0.079(3) Uani 1 1 d . . .
H6A H 0.4372 0.8247 0.4238 0.119 Uiso 1 1 calc R . .
H6B H 0.4028 0.8130 0.5022 0.119 Uiso 1 1 calc R . .
H6C H 0.4262 0.9083 0.4732 0.119 Uiso 1 1 calc R . .
C7 C 0.204(3) 0.8559(13) 0.4103(10) 0.079(3) Uani 1 1 d . . .
H7A H 0.1544 0.7993 0.4126 0.095 Uiso 1 1 calc R . .
H7B H 0.1573 0.9005 0.4339 0.095 Uiso 1 1 calc R . .
C8 C 0.173(3) 0.8800(13) 0.3252(10) 0.079(3) Uani 1 1 d . . .
H8A H 0.2395 0.9303 0.3235 0.095 Uiso 1 1 calc R . .
H8B H 0.0617 0.8978 0.3005 0.095 Uiso 1 1 calc R . .
C9 C -0.432(3) 0.8817(16) -0.0787(12) 0.095(7) Uani 1 1 d . . .
H9A H -0.3894 0.8497 -0.1125 0.143 Uiso 1 1 calc R . .
H9B H -0.4759 0.9372 -0.1030 0.143 Uiso 1 1 calc R . .
H9C H -0.5150 0.8472 -0.0703 0.143 Uiso 1 1 calc R . .
C10 C -0.298(2) 0.8995(12) 0.0007(10) 0.067(5) Uani 1 1 d . . .
H10A H -0.3369 0.9382 0.0328 0.081 Uiso 1 1 calc R . .
H10B H -0.2084 0.9285 -0.0078 0.081 Uiso 1 1 calc R . .
C11 C -0.2436(18) 0.8098(10) 0.0432(9) 0.054(4) Uani 1 1 d . . .
H11A H -0.1962 0.7731 0.0133 0.065 Uiso 1 1 calc R . .
H11B H -0.3352 0.7784 0.0475 0.065 Uiso 1 1 calc R . .
C14 C 0.285(3) 0.6110(13) 0.1611(14) 0.087(5) Uani 1 1 d . . .
H14A H 0.3509 0.6204 0.1295 0.105 Uiso 1 1 calc R A 1
H14B H 0.3450 0.6324 0.2138 0.105 Uiso 1 1 calc R A 1
C1 C 0.115(2) 0.8582(13) 0.0232(15) 0.064(6) Uani 1 1 d . . .
C12 C 0.384(6) 0.464(3) 0.146(3) 0.087(5) Uani 0.46(3) 1 d P B 1
H12A H 0.3300 0.4247 0.1026 0.131 Uiso 0.46(3) 1 calc PR B 1
H12B H 0.4475 0.4296 0.1906 0.131 Uiso 0.46(3) 1 calc PR B 1
H12C H 0.4522 0.5035 0.1305 0.131 Uiso 0.46(3) 1 calc PR B 1
C13 C 0.263(7) 0.516(3) 0.166(4) 0.087(5) Uani 0.46(3) 1 d P B 1
H13A H 0.1568 0.4998 0.1310 0.105 Uiso 0.46(3) 1 calc PR B 1
H13B H 0.2714 0.5013 0.2196 0.105 Uiso 0.46(3) 1 calc PR B 1
C12A C 0.215(5) 0.471(2) 0.081(3) 0.087(5) Uani 0.54(3) 1 d P B 2
H12D H 0.2497 0.4984 0.0418 0.131 Uiso 0.54(3) 1 calc PR B 2
H12E H 0.1076 0.4494 0.0563 0.131 Uiso 0.54(3) 1 calc PR B 2
H12F H 0.2852 0.4220 0.1045 0.131 Uiso 0.54(3) 1 calc PR B 2
C13A C 0.219(6) 0.517(3) 0.124(3) 0.087(5) Uani 0.54(3) 1 d P B 2
H13C H 0.2574 0.4794 0.1703 0.105 Uiso 0.54(3) 1 calc PR B 2
H13D H 0.1056 0.5238 0.1135 0.105 Uiso 0.54(3) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0642(8) 0.0882(9) 0.1012(11) -0.0026(7) 0.0430(7) -0.0014(6)
Fe2 0.0478(11) 0.0461(10) 0.0369(11) 0.0054(8) 0.0167(8) -0.0007(8)
Fe1 0.0480(11) 0.0428(10) 0.0341(11) -0.0012(8) 0.0209(8) -0.0037(8)
S1 0.066(2) 0.0478(19) 0.043(2) -0.0073(15) 0.0240(17) -0.0036(16)
S3 0.0480(18) 0.0473(18) 0.0341(18) -0.0006(14) 0.0130(14) 0.0000(14)
S2 0.0474(18) 0.0429(16) 0.0359(18) 0.0028(13) 0.0169(14) 0.0007(13)
O4 0.086(9) 0.113(10) 0.078(9) 0.011(8) 0.053(7) 0.019(8)
O5 0.078(7) 0.063(6) 0.069(7) 0.023(5) 0.026(5) 0.006(5)
O3 0.086(9) 0.070(8) 0.097(11) 0.018(7) -0.005(8) -0.024(7)
O2 0.096(9) 0.063(7) 0.041(7) 0.006(5) 0.020(6) -0.044(7)
O1 0.114(12) 0.065(7) 0.036(8) 0.001(6) 0.060(9) -0.012(6)
C4 0.059(9) 0.059(9) 0.059(10) 0.019(7) 0.031(7) 0.002(7)
C5 0.078(7) 0.063(6) 0.069(7) 0.023(5) 0.026(5) 0.006(5)
C3 0.064(10) 0.061(9) 0.044(9) 0.014(7) 0.012(7) -0.010(8)
C2 0.046(8) 0.090(13) 0.029(8) 0.022(8) 0.016(6) 0.016(8)
C6 0.119(9) 0.079(7) 0.037(5) -0.004(5) 0.024(6) 0.008(6)
C7 0.119(9) 0.079(7) 0.037(5) -0.004(5) 0.024(6) 0.008(6)
C8 0.119(9) 0.079(7) 0.037(5) -0.004(5) 0.024(6) 0.008(6)
C9 0.102(16) 0.104(16) 0.064(13) 0.036(12) 0.010(11) -0.003(13)
C10 0.064(10) 0.072(11) 0.057(11) 0.024(8) 0.010(8) 0.001(8)
C11 0.052(8) 0.062(9) 0.046(9) 0.015(7) 0.015(7) -0.004(7)
C14 0.106(11) 0.064(7) 0.113(14) 0.000(9) 0.065(11) 0.013(8)
C1 0.042(9) 0.049(10) 0.088(18) -0.037(11) 0.007(11) -0.004(7)
C12 0.106(11) 0.064(7) 0.113(14) 0.000(9) 0.065(11) 0.013(8)
C13 0.106(11) 0.064(7) 0.113(14) 0.000(9) 0.065(11) 0.013(8)
C12A 0.106(11) 0.064(7) 0.113(14) 0.000(9) 0.065(11) 0.013(8)
C13A 0.106(11) 0.064(7) 0.113(14) 0.000(9) 0.065(11) 0.013(8)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.622(2) . ?
Fe2 C4 1.813(17) . ?
Fe2 C3 1.820(17) . ?
Fe2 C5 1.842(17) . ?
Fe2 S2 2.309(4) . ?
Fe2 S3 2.325(4) . ?
Fe2 S1 2.332(4) . ?
Fe1 C2 1.86(2) . ?
Fe1 C1 2.07(3) . ?
Fe1 S2 2.296(4) . ?
Fe1 S3 2.306(4) . ?
Fe1 S1 2.335(4) . ?
S1 C14 1.83(2) . ?
S3 C8 1.812(18) . ?
S2 C11 1.831(15) . ?
O4 C4 1.128(19) . ?
O5 C5 1.093(18) . ?
O3 C3 1.103(19) . ?
O2 C2 0.96(2) . ?
O1 C1 0.69(2) . ?
C6 C7 1.53(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.51(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.53(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.54(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C13 1.45(5) . ?
C14 C13A 1.59(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 C13 1.48(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12A C13A 1.03(5) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?

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
C4 Fe2 C3 93.2(8) . . ?
C4 Fe2 C5 92.8(8) . . ?
C3 Fe2 C5 95.9(8) . . ?
C4 Fe2 S2 90.4(5) . . ?
C3 Fe2 S2 94.8(5) . . ?
C5 Fe2 S2 168.6(6) . . ?
C4 Fe2 S3 95.8(5) . . ?
C3 Fe2 S3 169.6(5) . . ?
C5 Fe2 S3 88.8(6) . . ?
S2 Fe2 S3 80.02(14) . . ?
C4 Fe2 S1 170.7(5) . . ?
C3 Fe2 S1 90.0(6) . . ?
C5 Fe2 S1 95.5(6) . . ?
S2 Fe2 S1 80.55(14) . . ?
S3 Fe2 S1 80.29(14) . . ?
C2 Fe1 C1 90.1(7) . . ?
C2 Fe1 S2 93.3(5) . . ?
C1 Fe1 S2 100.2(5) . . ?
C2 Fe1 S3 96.0(4) . . ?
C1 Fe1 S3 173.7(5) . . ?
S2 Fe1 S3 80.69(13) . . ?
C2 Fe1 S1 173.5(5) . . ?
C1 Fe1 S1 93.4(5) . . ?
S2 Fe1 S1 80.78(14) . . ?
S3 Fe1 S1 80.64(14) . . ?
C2 Fe1 I1 86.6(5) . . ?
C1 Fe1 I1 85.5(5) . . ?
S2 Fe1 I1 174.28(12) . . ?
S3 Fe1 I1 93.63(11) . . ?
S1 Fe1 I1 99.10(12) . . ?
C14 S1 Fe2 110.2(7) . . ?
C14 S1 Fe1 113.6(7) . . ?
Fe2 S1 Fe1 82.77(13) . . ?
C8 S3 Fe1 109.4(6) . . ?
C8 S3 Fe2 110.4(8) . . ?
Fe1 S3 Fe2 83.58(13) . . ?
C11 S2 Fe1 111.7(5) . . ?
C11 S2 Fe2 112.1(5) . . ?
Fe1 S2 Fe2 84.16(13) . . ?
O4 C4 Fe2 178.8(15) . . ?
O5 C5 Fe2 176.7(18) . . ?
O3 C3 Fe2 179.2(19) . . ?
O2 C2 Fe1 173.7(17) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C6 110.8(18) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 S3 112.5(13) . . ?
C7 C8 H8A 109.1 . . ?
S3 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
S3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C11 108.5(15) . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C10 C11 S2 108.8(11) . . ?
C10 C11 H11A 109.9 . . ?
S2 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
S2 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C14 C13A 27(3) . . ?
C13 C14 S1 119(3) . . ?
C13A C14 S1 102(2) . . ?
C13 C14 H14A 107.6 . . ?
C13A C14 H14A 94.8 . . ?
S1 C14 H14A 107.6 . . ?
C13 C14 H14B 107.6 . . ?
C13A C14 H14B 135.0 . . ?
S1 C14 H14B 107.6 . . ?
H14A C14 H14B 107.0 . . ?
O1 C1 Fe1 175(3) . . ?
C14 C13 C12 113(4) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13A C12A H12D 109.5 . . ?
C13A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C13A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C12A C13A C14 146(5) . . ?
C12A C13A H13C 100.4 . . ?
C14 C13A H13C 100.4 . . ?
C12A C13A H13D 100.4 . . ?
C14 C13A H13D 100.4 . . ?
H13C C13A H13D 104.3 . . ?

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
_geom_torsion_publ_flag
C4 Fe2 S1 C14 137(3) . . . . ?
C3 Fe2 S1 C14 -112.2(9) . . . . ?
C5 Fe2 S1 C14 -16.3(10) . . . . ?
S2 Fe2 S1 C14 152.9(8) . . . . ?
S3 Fe2 S1 C14 71.5(8) . . . . ?
C4 Fe2 S1 Fe1 25(3) . . . . ?
C3 Fe2 S1 Fe1 135.3(5) . . . . ?
C5 Fe2 S1 Fe1 -128.8(6) . . . . ?
S2 Fe2 S1 Fe1 40.39(13) . . . . ?
S3 Fe2 S1 Fe1 -41.00(13) . . . . ?
C2 Fe1 S1 C14 -127(4) . . . . ?
C1 Fe1 S1 C14 110.6(9) . . . . ?
S2 Fe1 S1 C14 -149.6(8) . . . . ?
S3 Fe1 S1 C14 -67.6(8) . . . . ?
I1 Fe1 S1 C14 24.6(8) . . . . ?
C2 Fe1 S1 Fe2 -18(4) . . . . ?
C1 Fe1 S1 Fe2 -140.5(5) . . . . ?
S2 Fe1 S1 Fe2 -40.64(13) . . . . ?
S3 Fe1 S1 Fe2 41.36(13) . . . . ?
I1 Fe1 S1 Fe2 133.57(11) . . . . ?
C2 Fe1 S3 C8 23.6(9) . . . . ?
C1 Fe1 S3 C8 -168(5) . . . . ?
S2 Fe1 S3 C8 -68.7(8) . . . . ?
S1 Fe1 S3 C8 -150.8(8) . . . . ?
I1 Fe1 S3 C8 110.5(8) . . . . ?
C2 Fe1 S3 Fe2 133.0(5) . . . . ?
C1 Fe1 S3 Fe2 -58(5) . . . . ?
S2 Fe1 S3 Fe2 40.64(12) . . . . ?
S1 Fe1 S3 Fe2 -41.45(13) . . . . ?
I1 Fe1 S3 Fe2 -140.08(10) . . . . ?
C4 Fe2 S3 C8 -21.5(8) . . . . ?
C3 Fe2 S3 C8 129(3) . . . . ?
C5 Fe2 S3 C8 -114.2(9) . . . . ?
S2 Fe2 S3 C8 67.9(6) . . . . ?
S1 Fe2 S3 C8 149.9(6) . . . . ?
C4 Fe2 S3 Fe1 -129.9(5) . . . . ?
C3 Fe2 S3 Fe1 20(3) . . . . ?
C5 Fe2 S3 Fe1 137.4(6) . . . . ?
S2 Fe2 S3 Fe1 -40.46(12) . . . . ?
S1 Fe2 S3 Fe1 41.54(13) . . . . ?
C2 Fe1 S2 C11 112.0(7) . . . . ?
C1 Fe1 S2 C11 21.3(7) . . . . ?
S3 Fe1 S2 C11 -152.4(5) . . . . ?
S1 Fe1 S2 C11 -70.5(5) . . . . ?
I1 Fe1 S2 C11 -159.7(12) . . . . ?
C2 Fe1 S2 Fe2 -136.5(4) . . . . ?
C1 Fe1 S2 Fe2 132.8(5) . . . . ?
S3 Fe1 S2 Fe2 -40.93(12) . . . . ?
S1 Fe1 S2 Fe2 41.00(13) . . . . ?
I1 Fe1 S2 Fe2 -48.2(12) . . . . ?
C4 Fe2 S2 C11 -112.5(8) . . . . ?
C3 Fe2 S2 C11 -19.2(8) . . . . ?
C5 Fe2 S2 C11 141(3) . . . . ?
S3 Fe2 S2 C11 151.7(6) . . . . ?
S1 Fe2 S2 C11 70.0(6) . . . . ?
C4 Fe2 S2 Fe1 136.4(5) . . . . ?
C3 Fe2 S2 Fe1 -130.3(6) . . . . ?
C5 Fe2 S2 Fe1 30(3) . . . . ?
S3 Fe2 S2 Fe1 40.62(12) . . . . ?
S1 Fe2 S2 Fe1 -41.08(13) . . . . ?
C3 Fe2 C4 O4 87(81) . . . . ?
C5 Fe2 C4 O4 -9(81) . . . . ?
S2 Fe2 C4 O4 -178(100) . . . . ?
S3 Fe2 C4 O4 -98(81) . . . . ?
S1 Fe2 C4 O4 -163(78) . . . . ?
C4 Fe2 C5 O5 -96(32) . . . . ?
C3 Fe2 C5 O5 170(32) . . . . ?
S2 Fe2 C5 O5 11(35) . . . . ?
S3 Fe2 C5 O5 0(32) . . . . ?
S1 Fe2 C5 O5 80(32) . . . . ?
C4 Fe2 C3 O3 -139(100) . . . . ?
C5 Fe2 C3 O3 -46(100) . . . . ?
S2 Fe2 C3 O3 130(100) . . . . ?
S3 Fe2 C3 O3 71(100) . . . . ?
S1 Fe2 C3 O3 50(100) . . . . ?
C1 Fe1 C2 O2 -119(14) . . . . ?
S2 Fe1 C2 O2 141(14) . . . . ?
S3 Fe1 C2 O2 60(14) . . . . ?
S1 Fe1 C2 O2 118(13) . . . . ?
I1 Fe1 C2 O2 -34(14) . . . . ?
C6 C7 C8 S3 72.9(19) . . . . ?
Fe1 S3 C8 C7 179.8(14) . . . . ?
Fe2 S3 C8 C7 89.6(16) . . . . ?
C9 C10 C11 S2 -175.0(14) . . . . ?
Fe1 S2 C11 C10 -90.4(11) . . . . ?
Fe2 S2 C11 C10 177.1(10) . . . . ?
Fe2 S1 C14 C13 77(3) . . . . ?
Fe1 S1 C14 C13 168(3) . . . . ?
Fe2 S1 C14 C13A 100(2) . . . . ?
Fe1 S1 C14 C13A -168.9(19) . . . . ?
C2 Fe1 C1 O1 140(32) . . . . ?
S2 Fe1 C1 O1 -126(32) . . . . ?
S3 Fe1 C1 O1 -28(36) . . . . ?
S1 Fe1 C1 O1 -45(32) . . . . ?
I1 Fe1 C1 O1 54(32) . . . . ?
C13A C14 C13 C12 83(7) . . . . ?
S1 C14 C13 C12 140(4) . . . . ?
C13 C14 C13A C12A -127(14) . . . . ?
S1 C14 C13A C12A 102(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         3.083
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.237