# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wm1808a
_database_code_depnum_ccdc_archive 'CCDC 1915438'
loop_
_audit_author_name
_audit_author_address
'Motonori Watanabe'
;Kyushu University
Japan
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H11 Fe2 O6 S4'
_chemical_formula_moiety         'C27 H11 Fe2 O6 S4'
_chemical_formula_weight         671.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   36.212(12)
_cell_length_b                   7.359(2)
_cell_length_c                   21.219(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.185(6)
_cell_angle_gamma                90.0000
_cell_volume                     5198(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10689
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.40
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696.00
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.943

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            23234
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5924
_reflns_number_gt                5531
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1019
_refine_ls_number_restraints     100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5924
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0433P)²+10.1789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.63
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.60393(2) 0.31942(5) 0.56232(2) 0.01690(11) Uani 1 1 d . . . . .
Fe2 Fe 0.58607(2) 0.62534(5) 0.50585(2) 0.01680(11) Uani 1 1 d . . . . .
S1 S 0.59963(2) 0.38098(9) 0.45594(3) 0.01685(14) Uani 1 1 d . . . . .
S2 S 0.64558(2) 0.55885(9) 0.59144(3) 0.01650(14) Uani 1 1 d . . . . .
S3 S 0.79440(2) 0.52556(9) 0.50675(3) 0.01977(15) Uani 1 1 d . . . . .
S4 S 0.76119(2) 0.42185(9) 0.41032(4) 0.01989(15) Uani 1 1 d . . . . .
O1 O 0.59006(7) 0.3692(4) 0.68919(12) 0.0372(6) Uani 1 1 d . . . . .
O2 O 0.65995(6) 0.0116(3) 0.60702(12) 0.0310(5) Uani 1 1 d . . . . .
O3 O 0.52617(6) 0.1365(3) 0.49147(12) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.50056(6) 0.5671(3) 0.41854(12) 0.0369(5) Uani 1 1 d . . . . .
O5 O 0.60606(7) 0.9136(3) 0.42852(12) 0.0369(5) Uani 1 1 d . . . . .
O6 O 0.56592(6) 0.8375(3) 0.60537(11) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.68028(8) 0.2819(4) 0.30586(14) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.703910 0.290781 0.296803 0.027 Uiso 1 1 calc R U . . .
C2 C 0.64625(9) 0.2107(4) 0.25712(15) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.646117 0.169798 0.214566 0.031 Uiso 1 1 calc R U . . .
C3 C 0.61126(9) 0.1985(4) 0.27082(15) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.587577 0.147876 0.237139 0.031 Uiso 1 1 calc R U . . .
C4 C 0.61061(8) 0.2578(4) 0.33128(14) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.586473 0.247502 0.338677 0.026 Uiso 1 1 calc R U . . .
C5 C 0.64532(8) 0.3350(3) 0.38374(13) 0.0171(5) Uani 1 1 d . . . . .
C6 C 0.64594(7) 0.3989(3) 0.44781(13) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.68152(7) 0.4702(3) 0.49953(13) 0.0149(5) Uani 1 1 d . . . . .
C8 C 0.68576(7) 0.5382(3) 0.56467(13) 0.0157(5) Uani 1 1 d . . . . .
C9 C 0.72382(8) 0.5981(3) 0.61372(13) 0.0162(5) Uani 1 1 d . . . . .
C10 C 0.72969(8) 0.6634(4) 0.68069(14) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.707423 0.665552 0.693733 0.025 Uiso 1 1 calc R U . . .
C11 C 0.76624(8) 0.7227(4) 0.72646(14) 0.0238(6) Uani 1 1 d . . . . .
H11 H 0.768811 0.764762 0.770320 0.029 Uiso 1 1 calc R U . . .
C12 C 0.80042(8) 0.7222(4) 0.70920(15) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.825648 0.764319 0.741143 0.029 Uiso 1 1 calc R U . . .
C13 C 0.79662(8) 0.6610(4) 0.64672(14) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.819444 0.660556 0.635166 0.025 Uiso 1 1 calc R U . . .
C14 C 0.75899(8) 0.5970(3) 0.59786(14) 0.0172(5) Uani 1 1 d . . . . .
C15 C 0.75440(7) 0.5329(4) 0.53289(13) 0.0173(5) Uani 1 1 d . . . . .
C16 C 0.71717(7) 0.4709(3) 0.48466(13) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.71628(7) 0.4101(3) 0.42159(13) 0.0160(5) Uani 1 1 d . . . . .
C18 C 0.68111(8) 0.3430(3) 0.36978(14) 0.0176(5) Uani 1 1 d . . . . .
C19 C 0.59550(8) 0.3517(4) 0.64043(15) 0.0236(6) Uani 1 1 d . . . . .
C20 C 0.63797(8) 0.1312(4) 0.58945(15) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.55656(8) 0.2038(4) 0.52008(15) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.53388(8) 0.5923(4) 0.45219(15) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.59808(8) 0.8045(4) 0.45857(15) 0.0233(6) Uani 1 1 d . . . . .
C24 C 0.57391(8) 0.7555(4) 0.56736(14) 0.0215(6) Uani 1 1 d . . . . .
C26 C 0.5017(3) -0.0064(11) 0.1831(5) 0.049(2) Uani 0.5 1 d D U P A -1
H26 H 0.503299 -0.041671 0.141175 0.058 Uiso 0.5 1 calc R U P A -1
C27 C 0.4996(6) -0.1371(19) 0.2284(7) 0.094(6) Uani 0.5 1 d D U P A -1
H27 H 0.499271 -0.262659 0.217753 0.112 Uiso 0.5 1 calc R U P A -1
C28 C 0.4980(6) -0.081(2) 0.2897(8) 0.102(5) Uani 0.5 1 d D U P A -1
H28 H 0.495960 -0.170111 0.320722 0.122 Uiso 0.5 1 calc R U P A -1
C29 C 0.4993(6) 0.100(2) 0.3067(9) 0.096(5) Uani 0.5 1 d D U P A -1
H29 H 0.499512 0.134177 0.349991 0.115 Uiso 0.5 1 calc R U P A -1
C30 C 0.5002(11) 0.2307(17) 0.2612(10) 0.080(4) Uani 0.5 1 d D U P A -1
H30 H 0.500006 0.355997 0.271851 0.096 Uiso 0.5 1 calc R U P A -1
C25 C 0.5015(6) 0.1767(13) 0.1991(7) 0.051(3) Uani 0.5 1 d D U P A -1
H25 H 0.502257 0.266141 0.167275 0.061 Uiso 0.5 1 calc R U P A -1


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Fe1 C20 1.792(3) . ?
Fe1 C21 1.805(3) . ?
Fe1 C19 1.815(3) . ?
Fe1 S2 2.2423(9) . ?
Fe1 S1 2.2468(10) . ?
Fe1 Fe2 2.5124(8) . ?
Fe2 C22 1.798(3) . ?
Fe2 C24 1.808(3) . ?
Fe2 C23 1.810(3) . ?
Fe2 S1 2.2374(9) . ?
Fe2 S2 2.2582(9) . ?
S1 C6 1.757(3) . ?
S2 C8 1.764(3) . ?
S3 C15 1.744(3) . ?
S3 S4 2.0684(11) . ?
S4 C17 1.737(3) . ?
O1 C19 1.134(4) . ?
O2 C20 1.146(4) . ?
O3 C21 1.140(4) . ?
O4 C22 1.150(4) . ?
O5 C23 1.131(4) . ?
O6 C24 1.132(3) . ?
C1 C2 1.364(4) . ?
C1 C18 1.418(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(4) . ?
C5 C18 1.439(3) . ?
C6 C7 1.424(4) . ?
C7 C8 1.420(4) . ?
C7 C16 1.445(3) . ?
C8 C9 1.431(4) . ?
C9 C10 1.434(4) . ?
C9 C14 1.440(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(4) . ?
C15 C16 1.409(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.405(4) . ?
C26 C27 1.383(10) . ?
C26 C25 1.390(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(12) . ?
C29 H29 0.9500 . ?
C30 C25 1.395(11) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?

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
C20 Fe1 C21 101.20(13) . . ?
C20 Fe1 C19 98.60(13) . . ?
C21 Fe1 C19 92.67(13) . . ?
C20 Fe1 S2 102.47(9) . . ?
C21 Fe1 S2 155.74(9) . . ?
C19 Fe1 S2 88.99(10) . . ?
C20 Fe1 S1 104.20(9) . . ?
C21 Fe1 S1 85.39(9) . . ?
C19 Fe1 S1 157.07(10) . . ?
S2 Fe1 S1 83.76(3) . . ?
C20 Fe1 Fe2 149.45(9) . . ?
C21 Fe1 Fe2 99.77(9) . . ?
C19 Fe1 Fe2 102.36(10) . . ?
S2 Fe1 Fe2 56.37(3) . . ?
S1 Fe1 Fe2 55.75(2) . . ?
C22 Fe2 C24 91.98(13) . . ?
C22 Fe2 C23 99.75(13) . . ?
C24 Fe2 C23 101.21(13) . . ?
C22 Fe2 S1 87.91(9) . . ?
C24 Fe2 S1 158.26(9) . . ?
C23 Fe2 S1 100.23(10) . . ?
C22 Fe2 S2 155.83(10) . . ?
C24 Fe2 S2 87.76(9) . . ?
C23 Fe2 S2 104.01(9) . . ?
S1 Fe2 S2 83.61(3) . . ?
C22 Fe2 Fe1 100.95(9) . . ?
C24 Fe2 Fe1 102.74(9) . . ?
C23 Fe2 Fe1 147.56(9) . . ?
S1 Fe2 Fe1 56.10(3) . . ?
S2 Fe2 Fe1 55.77(2) . . ?
C6 S1 Fe2 112.45(9) . . ?
C6 S1 Fe1 115.00(9) . . ?
Fe2 S1 Fe1 68.15(3) . . ?
C8 S2 Fe1 113.22(9) . . ?
C8 S2 Fe2 113.99(9) . . ?
Fe1 S2 Fe2 67.87(3) . . ?
C15 S3 S4 95.38(10) . . ?
C17 S4 S3 95.35(10) . . ?
C2 C1 C18 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C18 C1 H1 119.4 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 C18 116.3(2) . . ?
C6 C5 C18 120.2(2) . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 S1 124.1(2) . . ?
C5 C6 S1 114.22(19) . . ?
C8 C7 C6 126.8(2) . . ?
C8 C7 C16 116.6(2) . . ?
C6 C7 C16 116.6(2) . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 S2 123.83(19) . . ?
C9 C8 S2 114.80(19) . . ?
C8 C9 C10 123.3(2) . . ?
C8 C9 C14 121.0(2) . . ?
C10 C9 C14 115.7(2) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 C9 117.3(2) . . ?
C13 C14 C9 120.5(2) . . ?
C14 C15 C16 122.1(2) . . ?
C14 C15 S3 122.1(2) . . ?
C16 C15 S3 115.8(2) . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C7 121.4(2) . . ?
C15 C16 C7 121.6(2) . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 S4 116.47(19) . . ?
C18 C17 S4 121.3(2) . . ?
C17 C18 C1 122.1(2) . . ?
C17 C18 C5 117.8(2) . . ?
C1 C18 C5 120.1(2) . . ?
O1 C19 Fe1 179.0(3) . . ?
O2 C20 Fe1 179.5(3) . . ?
O3 C21 Fe1 177.2(3) . . ?
O4 C22 Fe2 178.3(3) . . ?
O5 C23 Fe2 178.4(3) . . ?
O6 C24 Fe2 179.3(3) . . ?
C27 C26 C25 119.9(11) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 118.7(13) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 121.5(14) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.2(12) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 118.9(10) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C26 C25 C30 120.8(11) . . ?
C26 C25 H25 119.6 . . ?
C30 C25 H25 119.6 . . ?

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
C18 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C18 -1.3(4) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C18 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 S1 -1.8(3) . . . . ?
C18 C5 C6 S1 179.45(19) . . . . ?
Fe2 S1 C6 C7 41.3(2) . . . . ?
Fe1 S1 C6 C7 -34.1(2) . . . . ?
Fe2 S1 C6 C5 -138.71(17) . . . . ?
Fe1 S1 C6 C5 145.86(16) . . . . ?
C5 C6 C7 C8 179.7(2) . . . . ?
S1 C6 C7 C8 -0.3(4) . . . . ?
C5 C6 C7 C16 -1.4(4) . . . . ?
S1 C6 C7 C16 178.63(18) . . . . ?
C6 C7 C8 C9 176.8(2) . . . . ?
C16 C7 C8 C9 -2.2(4) . . . . ?
C6 C7 C8 S2 -4.0(4) . . . . ?
C16 C7 C8 S2 177.02(18) . . . . ?
Fe1 S2 C8 C7 42.0(2) . . . . ?
Fe2 S2 C8 C7 -33.1(2) . . . . ?
Fe1 S2 C8 C9 -138.80(17) . . . . ?
Fe2 S2 C8 C9 146.14(16) . . . . ?
C7 C8 C9 C10 -178.4(2) . . . . ?
S2 C8 C9 C10 2.4(3) . . . . ?
C7 C8 C9 C14 2.1(4) . . . . ?
S2 C8 C9 C14 -177.18(19) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C14 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -180.0(3) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C8 C9 C14 C15 -0.8(4) . . . . ?
C10 C9 C14 C15 179.6(2) . . . . ?
C8 C9 C14 C13 178.6(2) . . . . ?
C10 C9 C14 C13 -1.0(4) . . . . ?
C13 C14 C15 C16 -179.6(2) . . . . ?
C9 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 S3 0.2(4) . . . . ?
C9 C14 C15 S3 179.58(19) . . . . ?
S4 S3 C15 C14 -179.4(2) . . . . ?
S4 S3 C15 C16 0.4(2) . . . . ?
C14 C15 C16 C17 -180.0(2) . . . . ?
S3 C15 C16 C17 0.2(3) . . . . ?
C14 C15 C16 C7 0.1(4) . . . . ?
S3 C15 C16 C7 -179.76(19) . . . . ?
C8 C7 C16 C17 -178.8(2) . . . . ?
C6 C7 C16 C17 2.1(4) . . . . ?
C8 C7 C16 C15 1.1(4) . . . . ?
C6 C7 C16 C15 -178.0(2) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C7 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 S4 -0.9(3) . . . . ?
C7 C16 C17 S4 179.07(19) . . . . ?
S3 S4 C17 C16 1.0(2) . . . . ?
S3 S4 C17 C18 -179.0(2) . . . . ?
C16 C17 C18 C1 179.8(2) . . . . ?
S4 C17 C18 C1 -0.2(4) . . . . ?
C16 C17 C18 C5 -1.0(4) . . . . ?
S4 C17 C18 C5 178.95(19) . . . . ?
C2 C1 C18 C17 177.5(3) . . . . ?
C2 C1 C18 C5 -1.6(4) . . . . ?
C4 C5 C18 C17 -177.0(2) . . . . ?
C6 C5 C18 C17 1.8(4) . . . . ?
C4 C5 C18 C1 2.1(4) . . . . ?
C6 C5 C18 C1 -179.1(2) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C26 C27 C28 C29 -1.3(15) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C28 C29 C30 C25 -3(4) . . . . ?
C27 C26 C25 C30 2(2) . . . . ?
C29 C30 C25 C26 0(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_goto1605b
_database_code_depnum_ccdc_archive 'CCDC 1915667'
loop_
_audit_author_name
_audit_author_address
'Kenta Goto'
;Institute for Materials Chemistry and Engineering, Kyushu University
Japan
;
_audit_update_record             
;
2019-05-25 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H8 Fe4 O12 S4'
_chemical_formula_moiety         'C30 H8 Fe4 O12 S4'
_chemical_formula_weight         912.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.232(5)
_cell_length_b                   9.726(4)
_cell_length_c                   13.980(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.386(9)
_cell_angle_gamma                90.0000
_cell_volume                     1587.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2574
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.52
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.00
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.959

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            9852
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3560
_reflns_number_gt                3125
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0877
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3560
_refine_ls_number_parameters     226
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0220P)²+3.7570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.53
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85078(4) 0.19022(5) 0.08219(4) 0.01864(13) Uani 1 4 d . . .
Fe2 Fe 0.71454(4) 0.36093(5) 0.12001(3) 0.01700(13) Uani 1 4 d . . .
S1 S 0.73634(7) 0.14478(9) 0.17699(6) 0.01699(18) Uani 1 4 d . . .
S2 S 0.68654(7) 0.25767(9) -0.02873(6) 0.01770(19) Uani 1 4 d . . .
O1 O 0.8924(2) -0.0936(3) 0.02789(19) 0.0309(6) Uani 1 4 d . . .
O2 O 1.0457(2) 0.2239(4) 0.2642(2) 0.0453(8) Uani 1 4 d . . .
O3 O 0.9614(3) 0.3515(3) -0.0412(2) 0.0393(7) Uani 1 4 d . . .
O4 O 0.8365(3) 0.4522(3) 0.32409(18) 0.0345(7) Uani 1 4 d . . .
O5 O 0.7788(3) 0.6185(3) 0.0406(2) 0.0428(8) Uani 1 4 d . . .
O6 O 0.4716(2) 0.4228(3) 0.0953(2) 0.0292(6) Uani 1 4 d . . .
C1 C 0.6281(3) 0.0264(3) 0.1135(2) 0.0147(7) Uani 1 4 d . . .
C2 C 0.6216(3) -0.0904(4) 0.1716(2) 0.0149(6) Uani 1 4 d . . .
C3 C 0.7112(3) -0.1263(4) 0.2611(2) 0.0200(7) Uani 1 4 d . . .
C4 C 0.7040(3) -0.2389(4) 0.3157(3) 0.0216(7) Uani 1 4 d . . .
C5 C 0.6033(3) -0.3206(4) 0.2880(3) 0.0217(7) Uani 1 4 d . . .
C6 C 0.5155(3) -0.2907(4) 0.2048(2) 0.0190(7) Uani 1 4 d . . .
C7 C 0.5223(3) -0.1779(3) 0.1408(2) 0.0150(7) Uani 1 4 d . . .
C8 C 0.4366(3) -0.1507(3) 0.0495(2) 0.0149(6) Uani 1 4 d . . .
C9 C 0.5499(3) 0.0465(3) 0.0165(2) 0.0138(6) Uani 1 4 d . . .
C10 C 0.8776(3) 0.0172(4) 0.0477(3) 0.0224(8) Uani 1 4 d . . .
C11 C 0.9703(3) 0.2094(4) 0.1934(3) 0.0302(9) Uani 1 4 d . . .
C12 C 0.9205(3) 0.2880(4) 0.0071(3) 0.0253(8) Uani 1 4 d . . .
C13 C 0.7875(3) 0.4163(4) 0.2452(3) 0.0225(8) Uani 1 4 d . . .
C14 C 0.7531(3) 0.5189(4) 0.0705(3) 0.0254(8) Uani 1 4 d . . .
C15 C 0.5667(3) 0.4001(4) 0.1087(3) 0.0212(7) Uani 1 4 d . . .
H3 H 0.77718 -0.06943 0.28248 0.0240 Uiso 1 4 calc R . .
H4 H 0.76617 -0.2632 0.37245 0.0260 Uiso 1 4 calc R . .
H5 H 0.59722 -0.39729 0.32813 0.0260 Uiso 1 4 calc R . .
H6 H 0.44819 -0.34553 0.18876 0.0228 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Fe2 2.5179(10) yes . .
Fe1 S1 2.2405(13) yes . .
Fe1 S2 2.2380(11) yes . .
Fe1 C10 1.807(4) yes . .
Fe1 C11 1.797(3) yes . .
Fe1 C12 1.808(4) yes . .
Fe2 S1 2.2357(13) yes . .
Fe2 S2 2.2414(12) yes . .
Fe2 C13 1.793(3) yes . .
Fe2 C14 1.805(4) yes . .
Fe2 C15 1.808(4) yes . .
S1 C1 1.779(3) yes . .
S2 C8 1.782(4) yes . 3_655
O1 C10 1.140(5) yes . .
O2 C11 1.142(4) yes . .
O3 C12 1.135(6) yes . .
O4 C13 1.141(4) yes . .
O5 C14 1.136(5) yes . .
O6 C15 1.142(5) yes . .
C1 C2 1.412(5) yes . .
C1 C9 1.419(4) yes . .
C2 C3 1.439(4) yes . .
C2 C7 1.439(5) yes . .
C3 C4 1.352(5) yes . .
C4 C5 1.419(5) yes . .
C5 C6 1.357(4) yes . .
C6 C7 1.434(5) yes . .
C7 C8 1.414(4) yes . .
C8 C9 1.414(5) yes . 3_655
C9 C9 1.477(4) yes . 3_655
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe2 Fe1 S1 55.68(3) yes . . .
Fe2 Fe1 S2 55.86(3) yes . . .
Fe2 Fe1 C10 148.67(12) yes . . .
Fe2 Fe1 C11 99.66(15) yes . . .
Fe2 Fe1 C12 103.38(13) yes . . .
S1 Fe1 S2 82.97(5) yes . . .
S1 Fe1 C10 99.74(13) yes . . .
S1 Fe1 C11 89.94(15) yes . . .
S1 Fe1 C12 159.00(13) yes . . .
S2 Fe1 C10 106.57(10) yes . . .
S2 Fe1 C11 153.95(14) yes . . .
S2 Fe1 C12 85.69(11) yes . . .
C10 Fe1 C11 99.32(17) yes . . .
C10 Fe1 C12 100.41(18) yes . . .
C11 Fe1 C12 92.58(18) yes . . .
Fe1 Fe2 S1 55.86(4) yes . . .
Fe1 Fe2 S2 55.74(3) yes . . .
Fe1 Fe2 C13 103.60(13) yes . . .
Fe1 Fe2 C14 102.47(14) yes . . .
Fe1 Fe2 C15 145.88(11) yes . . .
S1 Fe2 S2 83.00(4) yes . . .
S1 Fe2 C13 87.89(12) yes . . .
S1 Fe2 C14 156.96(13) yes . . .
S1 Fe2 C15 103.82(12) yes . . .
S2 Fe2 C13 158.96(13) yes . . .
S2 Fe2 C14 90.62(12) yes . . .
S2 Fe2 C15 98.13(11) yes . . .
C13 Fe2 C14 90.42(16) yes . . .
C13 Fe2 C15 102.46(17) yes . . .
C14 Fe2 C15 98.97(17) yes . . .
Fe1 S1 Fe2 68.46(3) yes . . .
Fe1 S1 C1 109.62(13) yes . . .
Fe2 S1 C1 116.04(11) yes . . .
Fe1 S2 Fe2 68.40(3) yes . . .
Fe1 S2 C8 118.82(11) yes . . 3_655
Fe2 S2 C8 107.45(12) yes . . 3_655
S1 C1 C2 113.2(2) yes . . .
S1 C1 C9 125.2(3) yes . . .
C2 C1 C9 121.5(3) yes . . .
C1 C2 C3 122.5(3) yes . . .
C1 C2 C7 119.4(3) yes . . .
C3 C2 C7 118.1(3) yes . . .
C2 C3 C4 121.8(3) yes . . .
C3 C4 C5 119.8(3) yes . . .
C4 C5 C6 120.9(3) yes . . .
C5 C6 C7 121.3(3) yes . . .
C2 C7 C6 117.9(3) yes . . .
C2 C7 C8 119.4(3) yes . . .
C6 C7 C8 122.7(3) yes . . .
S2 C8 C7 113.6(3) yes 3_655 . .
S2 C8 C9 124.8(2) yes 3_655 . 3_655
C7 C8 C9 121.6(3) yes . . 3_655
C1 C9 C8 123.0(3) yes . . 3_655
C1 C9 C9 118.2(3) yes . . 3_655
C8 C9 C9 118.7(2) yes 3_655 . 3_655
Fe1 C10 O1 177.8(4) yes . . .
Fe1 C11 O2 178.9(4) yes . . .
Fe1 C12 O3 178.0(3) yes . . .
Fe2 C13 O4 178.2(4) yes . . .
Fe2 C14 O5 178.9(3) yes . . .
Fe2 C15 O6 175.7(3) yes . . .
C2 C3 H3 119.107 no . . .
C4 C3 H3 119.104 no . . .
C3 C4 H4 120.128 no . . .
C5 C4 H4 120.116 no . . .
C4 C5 H5 119.527 no . . .
C6 C5 H5 119.526 no . . .
C5 C6 H6 119.351 no . . .
C7 C6 H6 119.353 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe2 Fe1 S1 Fe2 0.000(18) no . . . .
Fe2 Fe1 S1 C1 111.13(5) no . . . .
S1 Fe1 Fe2 S1 0.00(2) no . . . .
S1 Fe1 Fe2 S2 -106.48(4) no . . . .
S1 Fe1 Fe2 C13 77.89(4) no . . . .
S1 Fe1 Fe2 C14 171.41(3) no . . . .
S1 Fe1 Fe2 C15 -60.92(5) no . . . .
Fe2 Fe1 S2 Fe2 -0.000(14) no . . . .
Fe2 Fe1 S2 C8 -98.65(6) no . . . 3_655
S2 Fe1 Fe2 S1 106.48(4) no . . . .
S2 Fe1 Fe2 S2 -0.00(3) no . . . .
S2 Fe1 Fe2 C13 -175.63(4) no . . . .
S2 Fe1 Fe2 C14 -82.11(4) no . . . .
S2 Fe1 Fe2 C15 45.56(5) no . . . .
C10 Fe1 Fe2 S1 43.3(2) no . . . .
C10 Fe1 Fe2 S2 -63.2(2) no . . . .
C10 Fe1 Fe2 C13 121.2(2) no . . . .
C10 Fe1 Fe2 C14 -145.3(2) no . . . .
C10 Fe1 Fe2 C15 -17.6(2) no . . . .
C11 Fe1 Fe2 S1 -83.25(15) no . . . .
C11 Fe1 Fe2 S2 170.27(15) no . . . .
C11 Fe1 Fe2 C13 -5.35(15) no . . . .
C11 Fe1 Fe2 C14 88.16(15) no . . . .
C11 Fe1 Fe2 C15 -144.17(15) no . . . .
C12 Fe1 Fe2 S1 -178.27(11) no . . . .
C12 Fe1 Fe2 S2 75.25(11) no . . . .
C12 Fe1 Fe2 C13 -100.37(12) no . . . .
C12 Fe1 Fe2 C14 -6.86(11) no . . . .
C12 Fe1 Fe2 C15 120.81(12) no . . . .
S1 Fe1 S2 Fe2 52.94(4) no . . . .
S1 Fe1 S2 C8 -45.71(5) no . . . 3_655
S2 Fe1 S1 Fe2 -53.10(3) no . . . .
S2 Fe1 S1 C1 58.02(5) no . . . .
C10 Fe1 S1 Fe2 -158.79(10) no . . . .
C10 Fe1 S1 C1 -47.66(11) no . . . .
C11 Fe1 S1 Fe2 101.77(14) no . . . .
C11 Fe1 S1 C1 -147.10(14) no . . . .
C12 Fe1 S1 Fe2 4.7(3) no . . . .
C12 Fe1 S1 C1 115.8(3) no . . . .
C10 Fe1 S2 Fe2 151.05(14) no . . . .
C10 Fe1 S2 C8 52.40(15) no . . . 3_655
C11 Fe1 S2 Fe2 -22.3(3) no . . . .
C11 Fe1 S2 C8 -120.9(3) no . . . 3_655
C12 Fe1 S2 Fe2 -109.36(13) no . . . .
C12 Fe1 S2 C8 152.00(13) no . . . 3_655
Fe1 Fe2 S1 Fe1 0.000(19) no . . . .
Fe1 Fe2 S1 C1 -102.06(6) no . . . .
Fe1 Fe2 S2 Fe1 -0.00(2) no . . . .
Fe1 Fe2 S2 C8 114.77(5) no . . . 3_655
S1 Fe2 S2 Fe1 -53.09(3) no . . . .
S1 Fe2 S2 C8 61.67(4) no . . . 3_655
S2 Fe2 S1 Fe1 52.98(3) no . . . .
S2 Fe2 S1 C1 -49.07(5) no . . . .
C13 Fe2 S1 Fe1 -108.01(14) no . . . .
C13 Fe2 S1 C1 149.93(14) no . . . .
C14 Fe2 S1 Fe1 -21.9(3) no . . . .
C14 Fe2 S1 C1 -124.0(3) no . . . .
C15 Fe2 S1 Fe1 149.68(11) no . . . .
C15 Fe2 S1 C1 47.62(12) no . . . .
C13 Fe2 S2 Fe1 11.9(4) no . . . .
C13 Fe2 S2 C8 126.7(4) no . . . 3_655
C14 Fe2 S2 Fe1 104.71(12) no . . . .
C14 Fe2 S2 C8 -140.52(12) no . . . 3_655
C15 Fe2 S2 Fe1 -156.14(12) no . . . .
C15 Fe2 S2 C8 -41.37(13) no . . . 3_655
Fe1 S1 C1 C2 126.82(19) no . . . .
Fe1 S1 C1 C9 -56.7(3) no . . . .
Fe2 S1 C1 C2 -158.23(16) no . . . .
Fe2 S1 C1 C9 18.3(3) no . . . .
Fe1 S2 C8 C7 -160.58(15) no . . 3_655 3_655
Fe1 S2 C8 C9 18.7(3) no . . 3_655 .
Fe2 S2 C8 C7 124.93(19) no . . 3_655 3_655
Fe2 S2 C8 C9 -55.8(3) no . . 3_655 .
S1 C1 C2 C3 -15.0(4) no . . . .
S1 C1 C2 C7 165.1(2) no . . . .
S1 C1 C9 C8 13.2(5) no . . . 3_655
S1 C1 C9 C9 -167.0(2) no . . . 3_655
C2 C1 C9 C8 -170.6(3) no . . . 3_655
C2 C1 C9 C9 9.2(5) no . . . 3_655
C9 C1 C2 C3 168.3(3) no . . . .
C9 C1 C2 C7 -11.5(5) no . . . .
C1 C2 C3 C4 -179.7(3) no . . . .
C1 C2 C7 C6 -176.3(3) no . . . .
C1 C2 C7 C8 4.3(5) no . . . .
C3 C2 C7 C6 3.9(5) no . . . .
C3 C2 C7 C8 -175.6(3) no . . . .
C7 C2 C3 C4 0.2(5) no . . . .
C2 C3 C4 C5 -3.5(6) no . . . .
C3 C4 C5 C6 2.7(6) no . . . .
C4 C5 C6 C7 1.6(6) no . . . .
C5 C6 C7 C2 -4.8(5) no . . . .
C5 C6 C7 C8 174.7(3) no . . . .
C2 C7 C8 S2 -174.1(3) no . . . 3_655
C2 C7 C8 C9 5.2(5) no . . . 3_655
C6 C7 C8 S2 6.4(5) no . . . 3_655
C6 C7 C8 C9 -174.3(3) no . . . 3_655
S2 C8 C9 C1 -7.9(5) no 3_655 . 3_655 3_655
S2 C8 C9 C9 171.8(2) no 3_655 . 3_655 .
C7 C8 C9 C1 172.9(3) no . . 3_655 3_655
C7 C8 C9 C9 -7.3(5) no . . 3_655 .
C1 C9 C9 C1 180.0(3) no . . 3_655 3_655
C1 C9 C9 C8 0.2(5) no . . 3_655 .
C8 C9 C9 C1 -0.2(5) no 3_655 . 3_655 3_655
C8 C9 C9 C8 180.0(3) no 3_655 . 3_655 .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C3 2.940(4) no . .
S1 C8 3.240(3) no . 3_655
S2 O3 3.537(4) no . .
S2 C1 3.221(4) no . .
S2 C6 2.939(3) no . 3_655
O2 C12 3.516(5) no . .
O3 C11 3.531(5) no . .
O4 C14 3.445(4) no . .
O5 C13 3.446(5) no . .
C1 C8 2.828(5) no . .
C1 C10 3.441(5) no . .
C2 C5 2.816(5) no . .
C2 C9 2.864(4) no . 3_655
C3 C6 2.789(5) no . .
C4 C7 2.832(4) no . .
C7 C9 2.871(5) no . .
C8 C15 3.274(5) no . 3_655
C11 C13 3.246(6) no . .
C12 C14 3.332(6) no . .
O1 O1 3.475(4) no . 3_755
O1 O2 3.295(4) no . 2_745
O1 O3 3.054(4) no . 3_755
O1 O4 3.372(4) no . 2_745
O1 O4 3.051(4) no . 4_554
O1 O5 3.154(4) no . 1_545
O1 C4 3.561(4) no . 4_544
O1 C10 3.371(5) no . 3_755
O1 C12 3.118(5) no . 3_755
O2 O1 3.295(4) no . 2_755
O2 O3 3.269(5) no . 4_555
O2 O4 3.412(5) no . 2_745
O2 O5 3.099(4) no . 2_745
O2 C3 3.423(5) no . 2_755
O2 C4 3.577(5) no . 2_755
O2 C14 3.460(5) no . 2_745
O3 O1 3.054(4) no . 3_755
O3 O2 3.269(5) no . 4_554
O3 O3 3.147(4) no . 3_765
O3 O4 3.590(4) no . 4_554
O3 O5 3.189(5) no . 3_765
O4 O1 3.372(4) no . 2_755
O4 O1 3.051(4) no . 4_555
O4 O2 3.412(5) no . 2_755
O4 O3 3.590(4) no . 4_555
O4 C4 3.399(5) no . 1_565
O4 C5 3.523(5) no . 1_565
O4 C10 3.477(4) no . 2_755
O4 C10 3.029(4) no . 4_555
O4 C11 3.500(5) no . 2_755
O4 C12 3.390(5) no . 4_555
O5 O1 3.154(4) no . 1_565
O5 O2 3.099(4) no . 2_755
O5 O3 3.189(5) no . 3_765
O5 O6 3.110(4) no . 3_665
O5 C4 3.220(5) no . 4_554
O6 O5 3.110(4) no . 3_665
O6 O6 3.308(4) no . 3_665
O6 C3 3.456(5) no . 2_655
O6 C4 3.199(5) no . 2_655
O6 C5 3.162(5) no . 2_655
O6 C6 3.148(4) no . 1_565
O6 C6 3.446(5) no . 2_655
O6 C14 3.072(4) no . 3_665
O6 C15 3.243(5) no . 3_665
C3 O2 3.423(5) no . 2_745
C3 O6 3.456(5) no . 2_645
C4 O1 3.561(4) no . 4_545
C4 O2 3.577(5) no . 2_745
C4 O4 3.399(5) no . 1_545
C4 O5 3.220(5) no . 4_555
C4 O6 3.199(5) no . 2_645
C5 O4 3.523(5) no . 1_545
C5 O6 3.162(5) no . 2_645
C5 C13 3.576(6) no . 1_545
C5 C15 3.579(6) no . 2_645
C6 O6 3.148(4) no . 1_545
C6 O6 3.446(5) no . 2_645
C6 C15 3.428(5) no . 1_545
C6 C15 3.580(5) no . 2_645
C10 O1 3.371(5) no . 3_755
C10 O4 3.477(4) no . 2_745
C10 O4 3.029(4) no . 4_554
C11 O4 3.500(5) no . 2_745
C12 O1 3.118(5) no . 3_755
C12 O4 3.390(5) no . 4_554
C13 C5 3.576(6) no . 1_565
C14 O2 3.460(5) no . 2_755
C14 O6 3.072(4) no . 3_665
C15 O6 3.243(5) no . 3_665
C15 C5 3.579(6) no . 2_655
C15 C6 3.428(5) no . 1_565
C15 C6 3.580(5) no . 2_655
C15 C15 3.565(5) no . 3_665
S1 H3 2.5149 no . .
S2 H6 2.4995 no . 3_655
C1 H3 2.6836 no . .
C2 H4 3.2973 no . .
C2 H6 3.3198 no . .
C3 H5 3.2476 no . .
C4 H6 3.2709 no . .
C5 H3 3.2547 no . .
C6 H4 3.2663 no . .
C7 H3 3.3258 no . .
C7 H5 3.2884 no . .
C8 H6 2.6900 no . .
H3 H4 2.2919 no . .
H4 H5 2.3643 no . .
H5 H6 2.2912 no . .
S1 H6 3.3402 no . 2_655
O1 H4 2.6535 no . 4_544
O2 H3 3.1628 no . 2_755
O2 H4 3.4035 no . 2_755
O3 H3 3.5107 no . 4_554
O4 H4 3.0339 no . 1_565
O4 H5 3.2880 no . 1_565
O5 H4 2.7039 no . 4_554
O6 H4 3.5662 no . 2_655
O6 H5 3.4761 no . 2_655
O6 H6 2.6633 no . 1_565
C1 H5 3.1870 no . 2_655
C1 H6 3.4071 no . 2_655
C2 H5 3.2708 no . 2_655
C2 H6 3.3480 no . 2_655
C3 H6 3.5449 no . 2_655
C7 H5 3.1866 no . 2_655
C8 H5 3.0981 no . 2_655
C9 H5 3.2534 no . 2_655
C9 H5 3.2079 no . 4_544
C10 H4 3.4595 no . 4_544
C13 H5 3.4153 no . 1_565
C15 H5 3.5708 no . 1_565
C15 H6 3.2317 no . 1_565
H3 O2 3.1628 no . 2_745
H3 O3 3.5107 no . 4_555
H4 O1 2.6535 no . 4_545
H4 O2 3.4035 no . 2_745
H4 O4 3.0339 no . 1_545
H4 O5 2.7039 no . 4_555
H4 O6 3.5662 no . 2_645
H4 C10 3.4595 no . 4_545
H5 O4 3.2880 no . 1_545
H5 O6 3.4761 no . 2_645
H5 C1 3.1870 no . 2_645
H5 C2 3.2708 no . 2_645
H5 C7 3.1866 no . 2_645
H5 C8 3.0981 no . 2_645
H5 C9 3.2534 no . 2_645
H5 C9 3.2079 no . 4_545
H5 C13 3.4153 no . 1_545
H5 C15 3.5708 no . 1_545
H6 S1 3.3402 no . 2_645
H6 O6 2.6633 no . 1_545
H6 C1 3.4071 no . 2_645
H6 C2 3.3480 no . 2_645
H6 C3 3.5449 no . 2_645
H6 C15 3.2317 no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
