# 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 2015

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 895027'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H6 Fe2 O7 S2'
_chemical_formula_weight         498.04

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'
H H 0.0000 0.0000 '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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9316(11)
_cell_length_b                   8.4597(12)
_cell_length_c                   14.947(2)
_cell_angle_alpha                90.946(2)
_cell_angle_beta                 101.791(2)
_cell_angle_gamma                109.5740(10)
_cell_volume                     921.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5057
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7326
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3569
_reflns_number_gt                3163
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.9727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3569
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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 0.06796(6) 0.28036(6) 0.34786(3) 0.04556(15) Uani 1 1 d . . .
Fe1 Fe 0.29260(6) 0.14007(6) 0.32764(3) 0.04760(15) Uani 1 1 d . . .
S2 S 0.35256(11) 0.41879(9) 0.32955(5) 0.04356(19) Uani 1 1 d . . .
S1 S 0.04246(11) 0.12427(10) 0.21964(6) 0.0458(2) Uani 1 1 d . . .
C16 C 0.2400(4) 0.4073(4) 0.1343(2) 0.0403(6) Uani 1 1 d . . .
O6 O -0.1619(5) 0.4699(4) 0.2625(2) 0.0836(9) Uani 1 1 d . . .
C11 C 0.2669(4) 0.4860(4) 0.0521(2) 0.0448(7) Uani 1 1 d . . .
C7 C 0.0933(4) 0.2506(4) 0.1277(2) 0.0425(7) Uani 1 1 d . . .
O2 O 0.5366(5) 0.2042(4) 0.5104(2) 0.0865(10) Uani 1 1 d . . .
C15 C 0.3602(4) 0.4893(4) 0.2191(2) 0.0408(6) Uani 1 1 d . . .
O5 O 0.1899(5) 0.4423(5) 0.5361(2) 0.0908(11) Uani 1 1 d . . .
O3 O 0.5425(5) 0.0815(5) 0.2214(3) 0.0925(10) Uani 1 1 d . . .
O4 O -0.2061(5) -0.0079(5) 0.4031(3) 0.0993(12) Uani 1 1 d . . .
C6 C -0.0707(5) 0.4002(5) 0.2978(2) 0.0557(8) Uani 1 1 d . . .
O7 O 0.5853(5) 0.8552(4) -0.0246(2) 0.0885(10) Uani 1 1 d . . .
C13 C 0.5291(5) 0.7143(4) 0.1398(3) 0.0546(8) Uani 1 1 d . . .
H13 H 0.6256 0.8152 0.1425 0.065 Uiso 1 1 calc R . .
C3 C 0.4448(5) 0.1054(5) 0.2616(3) 0.0608(9) Uani 1 1 d . . .
C5 C 0.1428(5) 0.3802(5) 0.4633(3) 0.0594(9) Uani 1 1 d . . .
C8 C -0.0200(5) 0.1805(4) 0.0443(2) 0.0504(8) Uani 1 1 d . . .
H8 H -0.1161 0.0790 0.0407 0.060 Uiso 1 1 calc R . .
C2 C 0.4425(5) 0.1792(5) 0.4401(3) 0.0593(9) Uani 1 1 d . . .
C12 C 0.4162(5) 0.6418(4) 0.0569(2) 0.0490(7) Uani 1 1 d . . .
C4 C -0.1020(6) 0.1051(5) 0.3808(3) 0.0640(10) Uani 1 1 d . . .
C14 C 0.5019(5) 0.6395(4) 0.2202(2) 0.0512(8) Uani 1 1 d . . .
H14 H 0.5805 0.6914 0.2758 0.061 Uiso 1 1 calc R . .
C1 C 0.1790(6) -0.0727(5) 0.3481(3) 0.0740(12) Uani 1 1 d . . .
C10 C 0.1462(5) 0.4069(5) -0.0324(2) 0.0524(8) Uani 1 1 d . . .
H10 H 0.1632 0.4571 -0.0863 0.063 Uiso 1 1 calc R . .
O1 O 0.1046(6) -0.2061(4) 0.3635(4) 0.1313(19) Uani 1 1 d . . .
C9 C 0.0071(5) 0.2599(5) -0.0360(2) 0.0568(9) Uani 1 1 d . . .
H9 H -0.0714 0.2108 -0.0921 0.068 Uiso 1 1 calc R . .
C17 C 0.4535(6) 0.7322(5) -0.0255(3) 0.0645(10) Uani 1 1 d . . .
H17 H 0.3695 0.6909 -0.0811 0.077 Uiso 1 1 calc R . .


_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 C4 1.793(4) . ?
Fe2 C6 1.798(4) . ?
Fe2 C5 1.800(4) . ?
Fe2 S2 2.2436(9) . ?
Fe2 S1 2.2444(10) . ?
Fe2 Fe1 2.5100(7) . ?
Fe1 C1 1.786(4) . ?
Fe1 C3 1.798(5) . ?
Fe1 C2 1.803(4) . ?
Fe1 S2 2.2422(9) . ?
Fe1 S1 2.2509(10) . ?
S2 C15 1.771(3) . ?
S1 C7 1.783(3) . ?
C16 C15 1.426(4) . ?
C16 C11 1.426(5) . ?
C16 C7 1.427(4) . ?
O6 C6 1.135(5) . ?
C11 C10 1.418(5) . ?
C11 C12 1.436(5) . ?
C7 C8 1.369(4) . ?
O2 C2 1.127(5) . ?
C15 C14 1.383(4) . ?
O5 C5 1.133(5) . ?
O3 C3 1.137(5) . ?
O4 C4 1.140(5) . ?
O7 C17 1.201(5) . ?
C13 C12 1.366(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C8 C9 1.405(5) . ?
C8 H8 0.9300 . ?
C12 C17 1.489(5) . ?
C14 H14 0.9300 . ?
C1 O1 1.138(5) . ?
C10 C9 1.349(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?

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 C6 100.72(19) . . ?
C4 Fe2 C5 91.36(18) . . ?
C6 Fe2 C5 99.23(17) . . ?
C4 Fe2 S2 152.96(15) . . ?
C6 Fe2 S2 106.16(13) . . ?
C5 Fe2 S2 87.26(12) . . ?
C4 Fe2 S1 89.32(14) . . ?
C6 Fe2 S1 97.78(11) . . ?
C5 Fe2 S1 162.55(13) . . ?
S2 Fe2 S1 84.26(3) . . ?
C4 Fe2 Fe1 98.97(14) . . ?
C6 Fe2 Fe1 146.98(12) . . ?
C5 Fe2 Fe1 106.54(13) . . ?
S2 Fe2 Fe1 55.95(3) . . ?
S1 Fe2 Fe1 56.18(3) . . ?
C1 Fe1 C3 99.1(2) . . ?
C1 Fe1 C2 90.96(18) . . ?
C3 Fe1 C2 98.86(18) . . ?
C1 Fe1 S2 157.56(17) . . ?
C3 Fe1 S2 103.28(13) . . ?
C2 Fe1 S2 87.64(12) . . ?
C1 Fe1 S1 88.88(14) . . ?
C3 Fe1 S1 103.09(13) . . ?
C2 Fe1 S1 157.80(14) . . ?
S2 Fe1 S1 84.14(3) . . ?
C1 Fe1 Fe2 102.69(16) . . ?
C3 Fe1 Fe2 148.96(13) . . ?
C2 Fe1 Fe2 102.60(13) . . ?
S2 Fe1 Fe2 56.00(3) . . ?
S1 Fe1 Fe2 55.93(3) . . ?
C15 S2 Fe1 111.73(10) . . ?
C15 S2 Fe2 113.95(10) . . ?
Fe1 S2 Fe2 68.05(3) . . ?
C7 S1 Fe2 111.97(10) . . ?
C7 S1 Fe1 113.58(11) . . ?
Fe2 S1 Fe1 67.88(3) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C7 123.1(3) . . ?
C11 C16 C7 118.4(3) . . ?
C10 C11 C16 118.9(3) . . ?
C10 C11 C12 121.7(3) . . ?
C16 C11 C12 119.4(3) . . ?
C8 C7 C16 120.1(3) . . ?
C8 C7 S1 113.6(2) . . ?
C16 C7 S1 126.2(2) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 S2 113.1(2) . . ?
C16 C15 S2 126.8(2) . . ?
O6 C6 Fe2 176.5(3) . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O3 C3 Fe1 178.5(4) . . ?
O5 C5 Fe2 179.7(4) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O2 C2 Fe1 179.8(4) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C17 117.3(3) . . ?
C11 C12 C17 122.8(3) . . ?
O4 C4 Fe2 178.0(4) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O1 C1 Fe1 177.6(6) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
O7 C17 C12 124.1(4) . . ?
O7 C17 H17 118.0 . . ?
C12 C17 H17 118.0 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 895028'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 Br Cl0 Fe2 O8 S2'
_chemical_formula_weight         649.04

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'
H H 0.0000 0.0000 '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'
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.710(3)
_cell_length_b                   11.306(4)
_cell_length_c                   15.523(5)
_cell_angle_alpha                110.397(4)
_cell_angle_beta                 91.963(4)
_cell_angle_gamma                107.447(4)
_cell_volume                     1195.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3017
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5828
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3784
_reflns_number_gt                2933
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0959P)²+0.1773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3784
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.71281(9) 0.30667(6) 0.31706(5) 0.0329(2) Uani 1 1 d . . .
Fe2 Fe 0.40372(10) 0.28291(6) 0.24239(5) 0.0353(2) Uani 1 1 d . . .
Br1 Br 0.06834(12) 0.34567(8) 1.01632(4) 0.0768(3) Uani 1 1 d . . .
S2 S 0.45013(17) 0.24610(11) 0.37271(8) 0.0333(3) Uani 1 1 d . . .
S1 S 0.55708(17) 0.13996(12) 0.18335(8) 0.0354(3) Uani 1 1 d . . .
O1 O 0.9399(6) 0.1739(4) 0.3755(3) 0.0619(11) Uani 1 1 d . . .
O2 O 0.8250(7) 0.5580(4) 0.4777(3) 0.0684(13) Uani 1 1 d . . .
O3 O 0.9578(6) 0.4473(4) 0.2176(3) 0.0677(12) Uani 1 1 d . . .
O4 O 0.0242(7) 0.1158(5) 0.1534(4) 0.0831(15) Uani 1 1 d . . .
O5 O 0.3261(6) 0.5220(4) 0.3586(3) 0.0673(12) Uani 1 1 d . . .
O6 O 0.5282(7) 0.3996(5) 0.1048(3) 0.0784(14) Uani 1 1 d . . .
O8 O 0.2700(7) 0.3286(4) 0.6798(3) 0.0690(13) Uani 1 1 d . . .
O7 O 0.2387(5) 0.1183(3) 0.5916(2) 0.0426(9) Uani 1 1 d . . .
C1 C 0.8530(7) 0.2266(5) 0.3536(4) 0.0413(12) Uani 1 1 d . . .
C2 C 0.7802(8) 0.4623(5) 0.4156(4) 0.0442(13) Uani 1 1 d . . .
C3 C 0.8622(8) 0.3892(5) 0.2541(4) 0.0421(12) Uani 1 1 d . . .
C4 C 0.1730(9) 0.1812(6) 0.1887(4) 0.0523(15) Uani 1 1 d . . .
C5 C 0.3575(8) 0.4296(5) 0.3139(4) 0.0448(13) Uani 1 1 d . . .
C6 C 0.4764(8) 0.3538(5) 0.1574(4) 0.0471(13) Uani 1 1 d . . .
C7 C 0.4573(7) -0.0147(4) 0.1980(3) 0.0332(11) Uani 1 1 d . . .
C8 C 0.4534(7) -0.1240(5) 0.1221(4) 0.0434(13) Uani 1 1 d . . .
H8 H 0.4967 -0.1115 0.0697 0.052 Uiso 1 1 calc R . .
C9 C 0.3856(8) -0.2545(5) 0.1215(4) 0.0468(13) Uani 1 1 d . . .
H9 H 0.3812 -0.3279 0.0689 0.056 Uiso 1 1 calc R . .
C10 C 0.3269(8) -0.2713(5) 0.1990(4) 0.0478(14) Uani 1 1 d . . .
H10 H 0.2867 -0.3572 0.1997 0.057 Uiso 1 1 calc R . .
C16 C 0.3897(6) -0.0299(4) 0.2788(3) 0.0309(10) Uani 1 1 d . . .
C11 C 0.3247(7) -0.1632(5) 0.2784(3) 0.0370(11) Uani 1 1 d . . .
C15 C 0.3806(6) 0.0759(4) 0.3597(3) 0.0290(10) Uani 1 1 d . . .
C12 C 0.2599(7) -0.1833(5) 0.3570(4) 0.0414(12) Uani 1 1 d . . .
H12 H 0.2196 -0.2697 0.3566 0.050 Uiso 1 1 calc R . .
C14 C 0.3131(6) 0.0523(4) 0.4364(3) 0.0321(10) Uani 1 1 d . . .
C13 C 0.2537(7) -0.0809(5) 0.4337(4) 0.0417(12) Uani 1 1 d . . .
H13 H 0.2104 -0.0978 0.4848 0.050 Uiso 1 1 calc R . .
C17 C 0.3043(7) 0.1667(5) 0.5202(3) 0.0386(12) Uani 1 1 d . . .
H17A H 0.4257 0.2338 0.5435 0.046 Uiso 1 1 calc R . .
H17B H 0.2221 0.2080 0.5031 0.046 Uiso 1 1 calc R . .
C18 C 0.2275(7) 0.2136(5) 0.6698(3) 0.0403(12) Uani 1 1 d . . .
C19 C 0.1590(7) 0.1589(5) 0.7421(3) 0.0400(12) Uani 1 1 d . . .
H19A H 0.2378 0.1121 0.7544 0.048 Uiso 1 1 calc R . .
H19B H 0.0358 0.0947 0.7183 0.048 Uiso 1 1 calc R . .
C20 C 0.1557(8) 0.2678(5) 0.8318(3) 0.0425(12) Uani 1 1 d . . .
H20A H 0.2797 0.3295 0.8577 0.051 Uiso 1 1 calc R . .
H20B H 0.0813 0.3174 0.8195 0.051 Uiso 1 1 calc R . .
C21 C 0.0777(9) 0.2084(6) 0.9008(4) 0.0500(14) Uani 1 1 d . . .
H21A H 0.1533 0.1597 0.9135 0.060 Uiso 1 1 calc R . .
H21B H -0.0454 0.1455 0.8742 0.060 Uiso 1 1 calc R . .


_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 C1 1.792(6) . ?
Fe1 C3 1.795(5) . ?
Fe1 C2 1.796(5) . ?
Fe1 S2 2.2399(14) . ?
Fe1 S1 2.2466(15) . ?
Fe1 Fe2 2.5108(12) . ?
Fe2 C4 1.785(7) . ?
Fe2 C5 1.791(6) . ?
Fe2 C6 1.793(5) . ?
Fe2 S2 2.2406(15) . ?
Fe2 S1 2.2444(15) . ?
Br1 C21 1.941(5) . ?
S2 C15 1.771(4) . ?
S1 C7 1.784(5) . ?
O1 C1 1.133(6) . ?
O2 C2 1.116(6) . ?
O3 C3 1.136(6) . ?
O4 C4 1.152(7) . ?
O5 C5 1.136(6) . ?
O6 C6 1.135(6) . ?
O8 C18 1.192(6) . ?
O7 C18 1.339(6) . ?
O7 C17 1.442(5) . ?
C7 C8 1.370(7) . ?
C7 C16 1.420(6) . ?
C8 C9 1.407(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.406(7) . ?
C10 H10 0.9300 . ?
C16 C15 1.422(6) . ?
C16 C11 1.436(6) . ?
C11 C12 1.398(7) . ?
C15 C14 1.392(6) . ?
C12 C13 1.355(7) . ?
C12 H12 0.9300 . ?
C14 C13 1.421(6) . ?
C14 C17 1.502(6) . ?
C13 H13 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.500(6) . ?
C19 C20 1.511(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.504(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 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
C1 Fe1 C3 101.2(3) . . ?
C1 Fe1 C2 99.3(2) . . ?
C3 Fe1 C2 89.1(2) . . ?
C1 Fe1 S2 104.29(17) . . ?
C3 Fe1 S2 154.51(19) . . ?
C2 Fe1 S2 87.65(18) . . ?
C1 Fe1 S1 99.54(16) . . ?
C3 Fe1 S1 90.73(17) . . ?
C2 Fe1 S1 160.78(18) . . ?
S2 Fe1 S1 84.28(5) . . ?
C1 Fe1 Fe2 146.99(16) . . ?
C3 Fe1 Fe2 100.88(18) . . ?
C2 Fe1 Fe2 105.25(18) . . ?
S2 Fe1 Fe2 55.93(4) . . ?
S1 Fe1 Fe2 55.97(4) . . ?
C4 Fe2 C5 98.1(3) . . ?
C4 Fe2 C6 100.0(3) . . ?
C5 Fe2 C6 92.0(2) . . ?
C4 Fe2 S2 106.27(18) . . ?
C5 Fe2 S2 87.03(17) . . ?
C6 Fe2 S2 153.55(19) . . ?
C4 Fe2 S1 101.43(18) . . ?
C5 Fe2 S1 160.13(19) . . ?
C6 Fe2 S1 87.91(18) . . ?
S2 Fe2 S1 84.31(5) . . ?
C4 Fe2 Fe1 149.68(17) . . ?
C5 Fe2 Fe1 104.47(18) . . ?
C6 Fe2 Fe1 99.09(19) . . ?
S2 Fe2 Fe1 55.90(4) . . ?
S1 Fe2 Fe1 56.05(4) . . ?
C15 S2 Fe1 111.97(15) . . ?
C15 S2 Fe2 115.51(16) . . ?
Fe1 S2 Fe2 68.17(4) . . ?
C7 S1 Fe2 111.85(16) . . ?
C7 S1 Fe1 112.30(16) . . ?
Fe2 S1 Fe1 67.98(5) . . ?
C18 O7 C17 114.0(4) . . ?
O1 C1 Fe1 178.7(5) . . ?
O2 C2 Fe1 178.4(5) . . ?
O3 C3 Fe1 176.7(5) . . ?
O4 C4 Fe2 179.5(6) . . ?
O5 C5 Fe2 179.1(6) . . ?
O6 C6 Fe2 177.8(5) . . ?
C8 C7 C16 120.7(4) . . ?
C8 C7 S1 113.2(4) . . ?
C16 C7 S1 126.0(3) . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C7 C16 C15 125.3(4) . . ?
C7 C16 C11 117.2(4) . . ?
C15 C16 C11 117.5(4) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 C16 119.4(4) . . ?
C10 C11 C16 119.5(5) . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 S2 114.1(3) . . ?
C16 C15 S2 124.2(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 C17 120.0(4) . . ?
C13 C14 C17 121.1(4) . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O7 C17 C14 109.6(4) . . ?
O7 C17 H17A 109.8 . . ?
C14 C17 H17A 109.8 . . ?
O7 C17 H17B 109.8 . . ?
C14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O8 C18 O7 123.0(4) . . ?
O8 C18 C19 124.8(5) . . ?
O7 C18 C19 112.2(4) . . ?
C18 C19 C20 112.0(4) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.4(4) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 Br1 111.4(4) . . ?
C20 C21 H21A 109.3 . . ?
Br1 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
Br1 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.897
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.897
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 895029'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H8 Fe2 O7 S2'
_chemical_formula_weight         500.05

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0499(10)
_cell_length_b                   8.5617(11)
_cell_length_c                   14.8223(18)
_cell_angle_alpha                91.110(2)
_cell_angle_beta                 102.7310(10)
_cell_angle_gamma                109.1460(10)
_cell_volume                     936.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4665
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6783
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3288
_reflns_number_gt                2723
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3288
_refine_ls_number_parameters     253
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.71051(5) 0.36034(5) 0.67071(3) 0.04825(15) Uani 1 1 d . . .
Fe2 Fe 0.93273(5) 0.22073(5) 0.65168(3) 0.04658(14) Uani 1 1 d . . .
S1 S 0.95957(8) 0.37708(8) 0.78118(5) 0.04579(19) Uani 1 1 d . . .
S2 S 0.65278(9) 0.08549(8) 0.66908(5) 0.04353(18) Uani 1 1 d . . .
C1 C 0.8221(5) 0.5708(4) 0.6513(3) 0.0781(11) Uani 1 1 d . . .
C2 C 0.5621(4) 0.3208(4) 0.5562(2) 0.0591(8) Uani 1 1 d . . .
C3 C 0.5600(4) 0.3932(4) 0.7361(2) 0.0619(8) Uani 1 1 d . . .
C4 C 1.0993(5) 0.3915(5) 0.6198(2) 0.0669(9) Uani 1 1 d . . .
C5 C 0.8565(4) 0.1200(4) 0.5352(2) 0.0630(8) Uani 1 1 d . . .
C6 C 1.0711(4) 0.1017(4) 0.7022(2) 0.0546(7) Uani 1 1 d . . .
C7 C 0.9102(3) 0.2547(3) 0.87418(18) 0.0396(6) Uani 1 1 d . . .
C8 C 1.0225(3) 0.3256(3) 0.95946(19) 0.0463(6) Uani 1 1 d . . .
H8 H 1.1155 0.4265 0.9635 0.056 Uiso 1 1 calc R . .
C9 C 0.9993(4) 0.2488(4) 1.0396(2) 0.0528(7) Uani 1 1 d . . .
H9 H 1.0777 0.2981 1.0965 0.063 Uiso 1 1 calc R . .
C10 C 0.8628(4) 0.1021(4) 1.0356(2) 0.0489(7) Uani 1 1 d . . .
H10 H 0.8470 0.0535 1.0901 0.059 Uiso 1 1 calc R . .
C11 C 0.7449(3) 0.0226(3) 0.94959(19) 0.0409(6) Uani 1 1 d . . .
C12 C 0.6018(3) -0.1329(3) 0.94598(19) 0.0449(6) Uani 1 1 d . . .
C13 C 0.4901(4) -0.2056(3) 0.8620(2) 0.0512(7) Uani 1 1 d . . .
H13 H 0.3966 -0.3058 0.8591 0.061 Uiso 1 1 calc R . .
C14 C 0.5133(4) -0.1323(3) 0.7800(2) 0.0496(7) Uani 1 1 d . . .
H14 H 0.4354 -0.1856 0.7237 0.060 Uiso 1 1 calc R . .
C15 C 0.6478(3) 0.0160(3) 0.78045(18) 0.0405(6) Uani 1 1 d . . .
C16 C 0.7681(3) 0.0995(3) 0.86637(17) 0.0369(5) Uani 1 1 d . . .
C17 C 0.5773(4) -0.2143(4) 1.0342(2) 0.0551(7) Uani 1 1 d . . .
H17A H 0.6885 -0.2321 1.0644 0.066 Uiso 1 1 calc R . .
H17B H 0.5543 -0.1399 1.0763 0.066 Uiso 1 1 calc R . .
O1 O 0.8943(5) 0.7029(4) 0.6374(3) 0.1316(15) Uani 1 1 d . . .
O2 O 0.4697(4) 0.2962(3) 0.48408(19) 0.0879(8) Uani 1 1 d . . .
O3 O 0.4632(4) 0.4135(4) 0.7769(2) 0.0924(8) Uani 1 1 d . . .
O4 O 1.2021(4) 0.5032(4) 0.5976(2) 0.1047(10) Uani 1 1 d . . .
O5 O 0.8081(4) 0.0567(4) 0.46157(17) 0.0957(9) Uani 1 1 d . . .
O6 O 1.1612(4) 0.0325(3) 0.73765(17) 0.0822(7) Uani 1 1 d . . .
O7 O 0.4335(3) -0.3674(3) 1.01730(18) 0.0920(9) Uani 1 1 d D . .
H7 H 0.3384 -0.3524 0.9939 0.138 Uiso 1 1 calc RD . .


_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 C1 1.791(4) . ?
Fe1 C3 1.794(4) . ?
Fe1 C2 1.801(3) . ?
Fe1 S2 2.2427(8) . ?
Fe1 S1 2.2532(8) . ?
Fe1 Fe2 2.5140(6) . ?
Fe2 C4 1.783(4) . ?
Fe2 C5 1.797(3) . ?
Fe2 C6 1.802(3) . ?
Fe2 S2 2.2455(8) . ?
Fe2 S1 2.2476(8) . ?
S1 C7 1.783(3) . ?
S2 C15 1.770(3) . ?
C1 O1 1.135(4) . ?
C2 O2 1.130(4) . ?
C3 O3 1.138(4) . ?
C4 O4 1.149(4) . ?
C5 O5 1.134(4) . ?
C6 O6 1.130(4) . ?
C7 C8 1.375(4) . ?
C7 C16 1.423(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.414(4) . ?
C10 H10 0.9300 . ?
C11 C16 1.429(4) . ?
C11 C12 1.437(4) . ?
C12 C13 1.362(4) . ?
C12 C17 1.514(4) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.427(3) . ?
C17 O7 1.409(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O7 H7 0.8200 . ?

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
C1 Fe1 C3 99.45(18) . . ?
C1 Fe1 C2 91.27(15) . . ?
C3 Fe1 C2 98.90(15) . . ?
C1 Fe1 S2 157.81(14) . . ?
C3 Fe1 S2 102.61(11) . . ?
C2 Fe1 S2 87.70(10) . . ?
C1 Fe1 S1 88.48(11) . . ?
C3 Fe1 S1 103.34(11) . . ?
C2 Fe1 S1 157.49(11) . . ?
S2 Fe1 S1 84.17(3) . . ?
C1 Fe1 Fe2 102.81(13) . . ?
C3 Fe1 Fe2 148.64(11) . . ?
C2 Fe1 Fe2 102.37(11) . . ?
S2 Fe1 Fe2 55.99(2) . . ?
S1 Fe1 Fe2 55.94(2) . . ?
C4 Fe2 C5 91.90(15) . . ?
C4 Fe2 C6 100.26(16) . . ?
C5 Fe2 C6 98.61(14) . . ?
C4 Fe2 S2 153.26(12) . . ?
C5 Fe2 S2 87.04(10) . . ?
C6 Fe2 S2 106.32(10) . . ?
C4 Fe2 S1 89.14(12) . . ?
C5 Fe2 S1 162.50(11) . . ?
C6 Fe2 S1 98.39(9) . . ?
S2 Fe2 S1 84.23(3) . . ?
C4 Fe2 Fe1 99.23(12) . . ?
C5 Fe2 Fe1 106.50(11) . . ?
C6 Fe2 Fe1 147.48(10) . . ?
S2 Fe2 Fe1 55.88(2) . . ?
S1 Fe2 Fe1 56.15(2) . . ?
C7 S1 Fe2 112.16(9) . . ?
C7 S1 Fe1 113.18(8) . . ?
Fe2 S1 Fe1 67.92(2) . . ?
C15 S2 Fe1 112.22(9) . . ?
C15 S2 Fe2 113.93(9) . . ?
Fe1 S2 Fe2 68.13(2) . . ?
O1 C1 Fe1 178.4(5) . . ?
O2 C2 Fe1 179.6(3) . . ?
O3 C3 Fe1 179.3(3) . . ?
O4 C4 Fe2 177.7(4) . . ?
O5 C5 Fe2 179.8(4) . . ?
O6 C6 Fe2 176.6(3) . . ?
C8 C7 C16 120.4(2) . . ?
C8 C7 S1 113.6(2) . . ?
C16 C7 S1 125.99(19) . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C16 119.3(2) . . ?
C10 C11 C12 120.4(3) . . ?
C16 C11 C12 120.3(2) . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 C17 120.9(3) . . ?
C11 C12 C17 120.3(3) . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 S2 114.2(2) . . ?
C16 C15 S2 126.08(19) . . ?
C7 C16 C15 123.9(2) . . ?
C7 C16 C11 118.0(2) . . ?
C15 C16 C11 118.1(2) . . ?
O7 C17 C12 112.5(3) . . ?
O7 C17 H17A 109.1 . . ?
C12 C17 H17A 109.1 . . ?
O7 C17 H17B 109.1 . . ?
C12 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 O7 H7 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 895031'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 Cl Fe2 O8 S2'
_chemical_formula_weight         604.58

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   7.9363(12)
_cell_length_b                   34.734(5)
_cell_length_c                   17.444(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.006(2)
_cell_angle_gamma                90.00
_cell_volume                     4796.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9012
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35686
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15924
_reflns_number_gt                14303
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+2.8684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         15924
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     1611
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 1.00423(9) 0.014294(19) 0.29312(4) 0.03901(16) Uani 1 1 d . . .
Fe2 Fe 0.72092(8) -0.01584(2) 0.31331(4) 0.03893(16) Uani 1 1 d . . .
Fe3 Fe 0.33370(9) -0.01093(2) 0.95174(4) 0.04500(17) Uani 1 1 d . . .
Fe4 Fe 0.61332(9) 0.02366(2) 0.96429(4) 0.04411(17) Uani 1 1 d . . .
Fe5 Fe 0.97683(9) 0.30734(2) 0.75370(4) 0.04018(16) Uani 1 1 d . . .
Fe6 Fe 0.69296(9) 0.33758(2) 0.77317(4) 0.03963(16) Uani 1 1 d . . .
Fe7 Fe 0.58191(9) 0.29937(2) 0.42365(4) 0.04235(17) Uani 1 1 d . . .
Fe8 Fe 0.30049(9) 0.33317(2) 0.41174(4) 0.04344(17) Uani 1 1 d . . .
S1 S 0.96699(16) -0.03559(4) 0.37229(7) 0.0400(3) Uani 1 1 d . . .
S2 S 0.80235(15) 0.04235(4) 0.35724(6) 0.0364(3) Uani 1 1 d . . .
S3 S 0.56458(17) -0.02962(4) 0.89338(7) 0.0431(3) Uani 1 1 d . . .
S4 S 0.38256(16) 0.04624(4) 0.89778(7) 0.0408(3) Uani 1 1 d . . .
S5 S 0.93971(16) 0.35762(3) 0.83164(7) 0.0404(3) Uani 1 1 d . . .
S6 S 0.77507(15) 0.27968(3) 0.81858(6) 0.0380(3) Uani 1 1 d . . .
S8 S 0.35148(16) 0.27598(4) 0.35840(6) 0.0385(3) Uani 1 1 d . . .
S7 S 0.52934(17) 0.35219(4) 0.35202(7) 0.0419(3) Uani 1 1 d . . .
O1 O 0.9160(7) 0.06943(15) 0.1704(3) 0.0850(15) Uani 1 1 d . . .
O2 O 1.3200(5) 0.04887(14) 0.3574(3) 0.0686(11) Uani 1 1 d . . .
O3 O 1.1445(6) -0.03899(14) 0.1836(3) 0.0784(13) Uani 1 1 d . . .
O4 O 0.7094(6) -0.08772(14) 0.2237(3) 0.0819(14) Uani 1 1 d . . .
O5 O 0.4741(5) -0.03056(12) 0.4280(2) 0.0627(10) Uani 1 1 d . . .
O6 O 0.4948(6) 0.01923(16) 0.1938(2) 0.0773(13) Uani 1 1 d . . .
O7 O 0.7508(5) 0.07954(14) 0.7308(2) 0.0627(11) Uani 1 1 d . . .
O8 O 0.9570(7) 0.12286(15) 0.7405(4) 0.0951(16) Uani 1 1 d . . .
O9 O 0.0605(7) -0.0399(2) 0.8449(3) 0.112(2) Uani 1 1 d . . .
O10 O 0.1429(7) 0.03167(15) 1.0619(3) 0.0917(16) Uani 1 1 d . . .
O11 O 0.3823(9) -0.07543(16) 1.0594(3) 0.114(2) Uani 1 1 d . . .
O12 O 0.5502(7) 0.08438(15) 1.0751(3) 0.0878(15) Uani 1 1 d . . .
O13 O 0.9044(6) 0.05610(15) 0.8930(3) 0.0784(13) Uani 1 1 d . . .
O14 O 0.7963(7) -0.02520(16) 1.0793(3) 0.0937(17) Uani 1 1 d . . .
O15 O 0.4347(6) 0.11708(14) 0.5114(3) 0.0868(15) Uani 1 1 d . . .
O16 O 0.2296(4) 0.07273(11) 0.5183(2) 0.0539(9) Uani 1 1 d . . .
O17 O 0.4467(5) 0.35248(12) 0.8875(2) 0.0642(11) Uani 1 1 d . . .
O18 O 0.4678(6) 0.30136(15) 0.6548(2) 0.0785(13) Uani 1 1 d . . .
O19 O 0.6789(6) 0.40902(14) 0.6850(3) 0.0838(14) Uani 1 1 d . . .
O20 O 1.2922(5) 0.27199(13) 0.8189(2) 0.0671(11) Uani 1 1 d . . .
O21 O 0.8862(7) 0.25133(16) 0.6327(3) 0.0949(17) Uani 1 1 d . . .
O22 O 1.1176(6) 0.36051(14) 0.6441(2) 0.0778(13) Uani 1 1 d . . .
O23 O 0.7188(5) 0.24587(13) 1.1922(2) 0.0586(10) Uani 1 1 d . . .
O24 O 0.9207(6) 0.20123(14) 1.2056(3) 0.0851(14) Uani 1 1 d . . .
O25 O 0.8785(6) 0.26974(16) 0.3504(3) 0.0796(14) Uani 1 1 d . . .
O26 O 0.5287(7) 0.23748(14) 0.5336(3) 0.0836(15) Uani 1 1 d . . .
O27 O 0.7623(7) 0.34822(15) 0.5390(3) 0.0913(16) Uani 1 1 d . . .
O28 O 0.0244(7) 0.36248(19) 0.3076(4) 0.109(2) Uani 1 1 d . . .
O29 O 0.3502(9) 0.39730(17) 0.5189(3) 0.114(2) Uani 1 1 d . . .
O30 O 0.1106(7) 0.29080(16) 0.5225(3) 0.0928(17) Uani 1 1 d . . .
O31 O 0.4085(6) 0.20368(14) -0.0206(3) 0.0838(15) Uani 1 1 d . . .
O32 O 0.1990(4) 0.24694(11) -0.02097(18) 0.0499(9) Uani 1 1 d . . .
C1 C 0.9520(7) 0.04853(18) 0.2170(3) 0.0528(13) Uani 1 1 d U . .
C2 C 1.1970(7) 0.03575(16) 0.3327(3) 0.0475(11) Uani 1 1 d U . .
C3 C 1.0906(7) -0.01885(17) 0.2260(3) 0.0507(12) Uani 1 1 d U . .
C4 C 0.7153(7) -0.06034(18) 0.2596(3) 0.0541(13) Uani 1 1 d U . .
C5 C 0.5687(7) -0.02643(15) 0.3830(3) 0.0441(11) Uani 1 1 d U . .
C6 C 0.5816(7) 0.00663(17) 0.2408(3) 0.0501(12) Uani 1 1 d U . .
C7 C 0.9853(6) -0.02311(14) 0.4706(3) 0.0391(9) Uani 1 1 d U . .
C8 C 1.0671(7) -0.04962(17) 0.5181(3) 0.0475(12) Uani 1 1 d U . .
H8 H 1.1110 -0.0716 0.4965 0.057 Uiso 1 1 calc R . .
C9 C 1.0870(7) -0.04478(17) 0.5975(3) 0.0520(12) Uani 1 1 d U . .
H9 H 1.1463 -0.0628 0.6282 0.062 Uiso 1 1 calc R . .
C10 C 1.0176(6) -0.01291(17) 0.6298(3) 0.0475(10) Uani 1 1 d U . .
H10 H 1.0277 -0.0101 0.6829 0.057 Uiso 1 1 calc R . .
C11 C 0.9326(6) 0.01540(16) 0.5854(3) 0.0421(9) Uani 1 1 d U . .
C16 C 0.9196(6) 0.01103(15) 0.5032(3) 0.0341(9) Uani 1 1 d U . .
C15 C 0.8395(5) 0.04107(14) 0.4566(3) 0.0352(9) Uani 1 1 d U . .
C14 C 0.7783(6) 0.07309(15) 0.4943(3) 0.0412(10) Uani 1 1 d U . .
H14 H 0.7303 0.0932 0.4650 0.049 Uiso 1 1 calc R . .
C13 C 0.7866(6) 0.07608(16) 0.5738(3) 0.0456(10) Uani 1 1 d U . .
H13 H 0.7402 0.0976 0.5962 0.055 Uiso 1 1 calc R . .
C12 C 0.8610(6) 0.04835(17) 0.6200(3) 0.0426(10) Uani 1 1 d U . .
C17 C 0.8649(7) 0.05085(17) 0.7058(3) 0.0508(11) Uani 1 1 d U . .
H17A H 0.8350 0.0260 0.7263 0.061 Uiso 1 1 calc R . .
H17B H 0.9788 0.0570 0.7260 0.061 Uiso 1 1 calc R . .
C18 C 0.8128(9) 0.1144(2) 0.7464(4) 0.0687(15) Uani 1 1 d U . .
C19 C 0.6813(11) 0.1434(3) 0.7736(5) 0.105(2) Uani 1 1 d U . .
H19A H 0.7298 0.1575 0.8177 0.126 Uiso 1 1 calc R . .
H19B H 0.5835 0.1294 0.7893 0.126 Uiso 1 1 calc R . .
C20 C 0.6255(14) 0.1720(3) 0.7086(7) 0.130(3) Uani 1 1 d U . .
H20A H 0.7241 0.1864 0.6955 0.156 Uiso 1 1 calc R . .
H20B H 0.5871 0.1572 0.6636 0.156 Uiso 1 1 calc R . .
C21 C 0.4990(14) 0.1982(3) 0.7236(7) 0.137(3) Uani 1 1 d U . .
H21A H 0.5029 0.2194 0.6876 0.164 Uiso 1 1 calc R . .
H21B H 0.5229 0.2086 0.7749 0.164 Uiso 1 1 calc R . .
C22 C 0.1640(8) -0.02933(19) 0.8875(4) 0.0641(14) Uani 1 1 d U . .
C23 C 0.2152(8) 0.01467(19) 1.0179(3) 0.0594(14) Uani 1 1 d U . .
C24 C 0.3658(8) -0.0508(2) 1.0174(4) 0.0650(15) Uani 1 1 d U . .
C25 C 0.5790(8) 0.06113(18) 1.0332(3) 0.0579(13) Uani 1 1 d U . .
C26 C 0.7910(8) 0.04395(18) 0.9206(3) 0.0528(12) Uani 1 1 d U . .
C27 C 0.7267(8) -0.00553(19) 1.0346(3) 0.0620(14) Uani 1 1 d U . .
C28 C 0.5486(6) -0.01985(14) 0.7930(3) 0.0374(9) Uani 1 1 d U . .
C29 C 0.6253(6) -0.04741(14) 0.7510(3) 0.0416(10) Uani 1 1 d U . .
H29 H 0.6818 -0.0678 0.7761 0.050 Uiso 1 1 calc R . .
C30 C 0.6192(7) -0.04512(15) 0.6710(3) 0.0452(11) Uani 1 1 d U . .
H30 H 0.6735 -0.0636 0.6430 0.054 Uiso 1 1 calc R . .
C31 C 0.5325(6) -0.01537(16) 0.6333(3) 0.0431(9) Uani 1 1 d U . .
H31 H 0.5265 -0.0145 0.5799 0.052 Uiso 1 1 calc R . .
C32 C 0.4525(6) 0.01368(15) 0.6744(3) 0.0381(9) Uani 1 1 d U . .
C37 C 0.4626(6) 0.01199(14) 0.7572(2) 0.0347(9) Uani 1 1 d U . .
C36 C 0.3866(6) 0.04218(14) 0.7963(3) 0.0341(9) Uani 1 1 d U . .
C35 C 0.3086(6) 0.07174(15) 0.7577(3) 0.0402(10) Uani 1 1 d U . .
H35 H 0.2619 0.0916 0.7851 0.048 Uiso 1 1 calc R . .
C34 C 0.2970(6) 0.07309(16) 0.6769(3) 0.0422(10) Uani 1 1 d U . .
H34 H 0.2418 0.0936 0.6517 0.051 Uiso 1 1 calc R . .
C33 C 0.3658(6) 0.04465(15) 0.6352(3) 0.0394(9) Uani 1 1 d U . .
C38 C 0.3489(6) 0.04469(16) 0.5485(3) 0.0441(11) Uani 1 1 d U . .
H38A H 0.4583 0.0500 0.5292 0.053 Uiso 1 1 calc R . .
H38B H 0.3134 0.0193 0.5304 0.053 Uiso 1 1 calc R . .
C39 C 0.2889(8) 0.10700(19) 0.5001(4) 0.0680(14) Uani 1 1 d U . .
C40 C 0.1532(10) 0.1310(2) 0.4601(5) 0.0932(19) Uani 1 1 d U . .
H40A H 0.1427 0.1233 0.4065 0.112 Uiso 1 1 calc R . .
H40B H 0.0474 0.1247 0.4818 0.112 Uiso 1 1 calc R . .
C41 C 0.1717(12) 0.1706(3) 0.4626(7) 0.118(2) Uani 1 1 d U . .
H41A H 0.2809 0.1770 0.4443 0.142 Uiso 1 1 calc R . .
H41B H 0.1726 0.1788 0.5158 0.142 Uiso 1 1 calc R . .
C42 C 0.0437(13) 0.1924(3) 0.4184(7) 0.134(2) Uani 1 1 d U . .
H42A H 0.0382 0.1841 0.3652 0.161 Uiso 1 1 calc R . .
H42B H 0.0722 0.2195 0.4201 0.161 Uiso 1 1 calc R . .
C43 C 0.5412(7) 0.34784(15) 0.8427(3) 0.0432(11) Uani 1 1 d U . .
C44 C 0.5564(7) 0.31506(18) 0.7013(3) 0.0526(13) Uani 1 1 d U . .
C45 C 0.6856(7) 0.38168(18) 0.7185(3) 0.0510(12) Uani 1 1 d U . .
C46 C 1.1698(7) 0.28573(16) 0.7941(3) 0.0464(11) Uani 1 1 d U . .
C47 C 0.9233(8) 0.27296(19) 0.6786(3) 0.0559(13) Uani 1 1 d U . .
C48 C 1.0637(7) 0.33977(17) 0.6868(3) 0.0529(12) Uani 1 1 d U . .
C49 C 0.9556(6) 0.34519(14) 0.9312(3) 0.0368(9) Uani 1 1 d U . .
C50 C 1.0413(6) 0.37298(15) 0.9759(3) 0.0446(11) Uani 1 1 d U . .
H50 H 1.0882 0.3943 0.9531 0.053 Uiso 1 1 calc R . .
C51 C 1.0560(7) 0.36859(17) 1.0549(3) 0.0511(12) Uani 1 1 d U . .
H51 H 1.1119 0.3874 1.0850 0.061 Uiso 1 1 calc R . .
C52 C 0.9917(6) 0.33781(16) 1.0895(3) 0.0438(10) Uani 1 1 d U . .
H52 H 1.0037 0.3358 1.1428 0.053 Uiso 1 1 calc R . .
C53 C 0.9050(6) 0.30798(15) 1.0456(3) 0.0375(9) Uani 1 1 d U . .
C58 C 0.8900(5) 0.31146(14) 0.9637(2) 0.0337(9) Uani 1 1 d U . .
C57 C 0.8095(6) 0.28146(14) 0.9208(2) 0.0333(9) Uani 1 1 d U . .
C56 C 0.7476(6) 0.25016(14) 0.9567(3) 0.0384(10) Uani 1 1 d U . .
H56 H 0.6978 0.2304 0.9272 0.046 Uiso 1 1 calc R . .
C55 C 0.7574(6) 0.24718(16) 1.0361(3) 0.0428(10) Uani 1 1 d U . .
H55 H 0.7130 0.2256 1.0591 0.051 Uiso 1 1 calc R . .
C54 C 0.8321(6) 0.27577(15) 1.0811(3) 0.0398(9) Uani 1 1 d U . .
C59 C 0.8348(7) 0.27340(17) 1.1676(3) 0.0499(12) Uani 1 1 d U . .
H59A H 0.9477 0.2666 1.1881 0.060 Uiso 1 1 calc R . .
H59B H 0.8076 0.2985 1.1880 0.060 Uiso 1 1 calc R . .
C60 C 0.7767(8) 0.2115(2) 1.2099(4) 0.0661(14) Uani 1 1 d U . .
C61 C 0.6363(9) 0.1884(2) 1.2401(5) 0.0912(18) Uani 1 1 d U . .
H61A H 0.6231 0.1962 1.2927 0.109 Uiso 1 1 calc R . .
H61B H 0.5323 0.1947 1.2103 0.109 Uiso 1 1 calc R . .
C62 C 0.6578(11) 0.1477(2) 1.2386(6) 0.102(2) Uani 1 1 d U . .
H62A H 0.7642 0.1412 1.2664 0.123 Uiso 1 1 calc R . .
H62B H 0.6645 0.1395 1.1858 0.123 Uiso 1 1 calc R . .
C63 C 0.5140(11) 0.1249(3) 1.2742(6) 0.116(3) Uani 1 1 d U . .
H63A H 0.5203 0.1300 1.3290 0.139 Uiso 1 1 calc R . .
H63B H 0.5350 0.0976 1.2674 0.139 Uiso 1 1 calc R . .
C64 C 0.7617(8) 0.28012(17) 0.3786(3) 0.0531(12) Uani 1 1 d U . .
C65 C 0.5516(8) 0.26096(19) 0.4921(3) 0.0573(14) Uani 1 1 d U . .
C66 C 0.6936(8) 0.32951(18) 0.4938(3) 0.0565(13) Uani 1 1 d U . .
C67 C 0.1290(8) 0.35113(19) 0.3476(4) 0.0627(14) Uani 1 1 d U . .
C68 C 0.3322(8) 0.37325(18) 0.4767(4) 0.0615(14) Uani 1 1 d U . .
C70 C 0.5115(6) 0.34221(13) 0.2520(3) 0.0365(9) Uani 1 1 d U . .
C71 C 0.5866(6) 0.36900(15) 0.2069(3) 0.0438(11) Uani 1 1 d U . .
H71 H 0.6448 0.3895 0.2307 0.053 Uiso 1 1 calc R . .
C72 C 0.5782(6) 0.36637(15) 0.1282(3) 0.0434(10) Uani 1 1 d U . .
H72 H 0.6297 0.3850 0.0995 0.052 Uiso 1 1 calc R . .
C73 C 0.4956(6) 0.33687(16) 0.0925(3) 0.0418(10) Uani 1 1 d U . .
H73 H 0.4900 0.3356 0.0391 0.050 Uiso 1 1 calc R . .
C74 C 0.4169(6) 0.30764(14) 0.1341(2) 0.0356(9) Uani 1 1 d U . .
C79 C 0.4276(6) 0.31007(14) 0.2154(3) 0.0348(9) Uani 1 1 d U . .
C78 C 0.3524(6) 0.27963(14) 0.2575(3) 0.0358(9) Uani 1 1 d U . .
C77 C 0.2726(6) 0.24992(15) 0.2182(3) 0.0381(10) Uani 1 1 d U . .
H77 H 0.2256 0.2301 0.2457 0.046 Uiso 1 1 calc R . .
C76 C 0.2601(6) 0.24860(15) 0.1386(3) 0.0416(10) Uani 1 1 d U . .
H76 H 0.2031 0.2282 0.1138 0.050 Uiso 1 1 calc R . .
C75 C 0.3291(6) 0.27637(15) 0.0961(3) 0.0381(10) Uani 1 1 d U . .
C80 C 0.3153(6) 0.27568(16) 0.0091(3) 0.0441(10) Uani 1 1 d U . .
H80A H 0.2784 0.3007 -0.0099 0.053 Uiso 1 1 calc R . .
H80B H 0.4258 0.2707 -0.0091 0.053 Uiso 1 1 calc R . .
C81 C 0.2644(8) 0.21271(18) -0.0375(3) 0.0576(13) Uani 1 1 d U . .
C82 C 0.1329(9) 0.1871(2) -0.0791(4) 0.0775(16) Uani 1 1 d U . .
H82A H 0.0213 0.1957 -0.0673 0.093 Uiso 1 1 calc R . .
H82B H 0.1411 0.1897 -0.1340 0.093 Uiso 1 1 calc R . .
C83 C 0.1527(12) 0.1461(2) -0.0578(6) 0.106(2) Uani 1 1 d U . .
H83A H 0.2718 0.1399 -0.0503 0.127 Uiso 1 1 calc R . .
H83B H 0.1031 0.1301 -0.0990 0.127 Uiso 1 1 calc R . .
C84 C 0.0597(17) 0.1374(3) 0.0218(6) 0.146(2) Uani 1 1 d U . .
H84A H 0.1032 0.1549 0.0618 0.175 Uiso 1 1 calc R . .
H84B H 0.0849 0.1113 0.0387 0.175 Uiso 1 1 calc R . .
Cl1 Cl 0.3084(4) 0.18033(8) 0.71776(19) 0.1364(10) Uani 1 1 d . . .
Cl2 Cl -0.1614(4) 0.18482(10) 0.4583(3) 0.1734(14) Uani 1 1 d U . .
Cl3 Cl 0.3101(3) 0.13482(8) 1.23716(18) 0.1280(9) Uani 1 1 d . . .
Cl4 Cl -0.1575(6) 0.14316(9) 0.0071(2) 0.1767(15) Uani 1 1 d U . .
C69 C 0.1833(8) 0.30718(18) 0.4808(3) 0.0580(13) Uani 1 1 d U . .


_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 C2 1.796(6) . ?
Fe1 C1 1.809(6) . ?
Fe1 C3 1.810(6) . ?
Fe1 S2 2.2403(14) . ?
Fe1 S1 2.2482(14) . ?
Fe1 Fe2 2.5270(10) . ?
Fe2 C6 1.799(6) . ?
Fe2 C4 1.807(6) . ?
Fe2 C5 1.811(5) . ?
Fe2 S2 2.2408(15) . ?
Fe2 S1 2.2499(14) . ?
Fe3 C23 1.778(6) . ?
Fe3 C24 1.803(7) . ?
Fe3 C22 1.808(7) . ?
Fe3 S4 2.2432(15) . ?
Fe3 S3 2.2529(15) . ?
Fe3 Fe4 2.5196(11) . ?
Fe4 C27 1.785(6) . ?
Fe4 C26 1.793(7) . ?
Fe4 C25 1.806(6) . ?
Fe4 S4 2.2403(14) . ?
Fe4 S3 2.2443(15) . ?
Fe5 C48 1.794(6) . ?
Fe5 C47 1.801(6) . ?
Fe5 C46 1.804(6) . ?
Fe5 S6 2.2408(14) . ?
Fe5 S5 2.2451(14) . ?
Fe5 Fe6 2.5300(10) . ?
Fe6 C44 1.780(6) . ?
Fe6 C43 1.803(5) . ?
Fe6 C45 1.803(6) . ?
Fe6 S6 2.2417(14) . ?
Fe6 S5 2.2539(14) . ?
Fe7 C66 1.796(6) . ?
Fe7 C64 1.805(6) . ?
Fe7 C65 1.817(6) . ?
Fe7 S8 2.2382(14) . ?
Fe7 S7 2.2423(15) . ?
Fe7 Fe8 2.5188(11) . ?
Fe8 C68 1.802(6) . ?
Fe8 C67 1.812(7) . ?
Fe8 C69 1.813(6) . ?
Fe8 S8 2.2422(15) . ?
Fe8 S7 2.2549(15) . ?
S1 C7 1.766(5) . ?
S2 C15 1.738(5) . ?
S3 C28 1.780(5) . ?
S4 C36 1.778(5) . ?
S5 C49 1.785(5) . ?
S6 C57 1.787(5) . ?
S8 C78 1.766(5) . ?
S7 C70 1.775(5) . ?
O1 C1 1.112(7) . ?
O2 C2 1.135(6) . ?
O3 C3 1.125(6) . ?
O4 C4 1.137(7) . ?
O5 C5 1.132(6) . ?
O6 C6 1.122(6) . ?
O7 C18 1.328(8) . ?
O7 C17 1.436(7) . ?
O8 C18 1.193(8) . ?
O9 C22 1.129(7) . ?
O10 C23 1.152(7) . ?
O11 C24 1.129(7) . ?
O12 C25 1.123(7) . ?
O13 C26 1.132(7) . ?
O14 C27 1.149(7) . ?
O15 C39 1.211(7) . ?
O16 C39 1.327(7) . ?
O16 C38 1.432(6) . ?
O17 C43 1.132(6) . ?
O18 C44 1.140(6) . ?
O19 C45 1.114(7) . ?
O20 C46 1.140(7) . ?
O21 C47 1.123(7) . ?
O22 C48 1.141(7) . ?
O23 C60 1.309(8) . ?
O23 C59 1.414(7) . ?
O24 C60 1.205(8) . ?
O25 C64 1.138(7) . ?
O26 C65 1.115(7) . ?
O27 C66 1.131(7) . ?
O28 C67 1.118(8) . ?
O29 C68 1.116(7) . ?
O30 C69 1.116(7) . ?
O31 C81 1.203(7) . ?
O32 C81 1.337(7) . ?
O32 C80 1.434(6) . ?
C7 C8 1.371(7) . ?
C7 C16 1.429(7) . ?
C8 C9 1.393(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.430(8) . ?
C11 C16 1.438(6) . ?
C16 C15 1.443(7) . ?
C15 C14 1.396(7) . ?
C14 C13 1.388(7) . ?
C14 H14 0.9300 . ?
C13 C12 1.363(8) . ?
C13 H13 0.9300 . ?
C12 C17 1.498(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.548(10) . ?
C19 C20 1.549(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.394(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 Cl1 1.632(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 C29 1.373(7) . ?
C28 C37 1.421(7) . ?
C29 C30 1.396(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.414(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.426(7) . ?
C32 C37 1.441(6) . ?
C37 C36 1.410(7) . ?
C36 C35 1.354(7) . ?
C35 C34 1.406(7) . ?
C35 H35 0.9300 . ?
C34 C33 1.364(7) . ?
C34 H34 0.9300 . ?
C33 C38 1.509(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.496(9) . ?
C40 C41 1.382(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.445(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl2 1.834(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C49 C50 1.389(7) . ?
C49 C58 1.417(7) . ?
C50 C51 1.384(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.345(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.435(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.421(7) . ?
C53 C58 1.431(6) . ?
C58 C57 1.410(7) . ?
C57 C56 1.363(7) . ?
C56 C55 1.385(6) . ?
C56 H56 0.9300 . ?
C55 C54 1.375(7) . ?
C55 H55 0.9300 . ?
C54 C59 1.510(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.498(9) . ?
C61 C62 1.425(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.552(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 Cl3 1.735(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C70 C71 1.380(7) . ?
C70 C79 1.428(7) . ?
C71 C72 1.374(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.345(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.418(7) . ?
C73 H73 0.9300 . ?
C74 C79 1.417(6) . ?
C74 C75 1.428(7) . ?
C79 C78 1.441(7) . ?
C78 C77 1.369(7) . ?
C77 C76 1.387(6) . ?
C77 H77 0.9300 . ?
C76 C75 1.354(7) . ?
C76 H76 0.9300 . ?
C75 C80 1.514(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.516(8) . ?
C82 C83 1.476(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.645(14) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 Cl4 1.736(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 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
C2 Fe1 C1 98.9(3) . . ?
C2 Fe1 C3 99.3(2) . . ?
C1 Fe1 C3 91.2(2) . . ?
C2 Fe1 S2 104.30(17) . . ?
C1 Fe1 S2 86.85(17) . . ?
C3 Fe1 S2 156.32(19) . . ?
C2 Fe1 S1 103.21(17) . . ?
C1 Fe1 S1 157.6(2) . . ?
C3 Fe1 S1 88.79(18) . . ?
S2 Fe1 S1 84.22(5) . . ?
C2 Fe1 Fe2 149.37(16) . . ?
C1 Fe1 Fe2 102.36(19) . . ?
C3 Fe1 Fe2 101.97(19) . . ?
S2 Fe1 Fe2 55.68(4) . . ?
S1 Fe1 Fe2 55.85(4) . . ?
C6 Fe2 C4 90.8(3) . . ?
C6 Fe2 C5 98.9(2) . . ?
C4 Fe2 C5 100.5(2) . . ?
C6 Fe2 S2 89.87(19) . . ?
C4 Fe2 S2 160.95(19) . . ?
C5 Fe2 S2 98.24(16) . . ?
C6 Fe2 S1 157.68(18) . . ?
C4 Fe2 S1 88.02(18) . . ?
C5 Fe2 S1 103.25(16) . . ?
S2 Fe2 S1 84.17(5) . . ?
C6 Fe2 Fe1 103.39(18) . . ?
C4 Fe2 Fe1 105.78(19) . . ?
C5 Fe2 Fe1 145.03(16) . . ?
S2 Fe2 Fe1 55.66(4) . . ?
S1 Fe2 Fe1 55.79(4) . . ?
C23 Fe3 C24 91.7(3) . . ?
C23 Fe3 C22 100.0(3) . . ?
C24 Fe3 C22 100.9(3) . . ?
C23 Fe3 S4 86.8(2) . . ?
C24 Fe3 S4 157.7(2) . . ?
C22 Fe3 S4 101.3(2) . . ?
C23 Fe3 S3 157.2(2) . . ?
C24 Fe3 S3 89.0(2) . . ?
C22 Fe3 S3 102.2(2) . . ?
S4 Fe3 S3 84.00(5) . . ?
C23 Fe3 Fe4 102.0(2) . . ?
C24 Fe3 Fe4 103.1(2) . . ?
C22 Fe3 Fe4 146.7(2) . . ?
S4 Fe3 Fe4 55.75(4) . . ?
S3 Fe3 Fe4 55.77(4) . . ?
C27 Fe4 C26 98.1(3) . . ?
C27 Fe4 C25 92.5(3) . . ?
C26 Fe4 C25 99.2(3) . . ?
C27 Fe4 S4 155.4(2) . . ?
C26 Fe4 S4 106.32(19) . . ?
C25 Fe4 S4 86.4(2) . . ?
C27 Fe4 S3 88.3(2) . . ?
C26 Fe4 S3 101.55(18) . . ?
C25 Fe4 S3 158.9(2) . . ?
S4 Fe4 S3 84.27(5) . . ?
C27 Fe4 Fe3 100.8(2) . . ?
C26 Fe4 Fe3 149.82(17) . . ?
C25 Fe4 Fe3 103.2(2) . . ?
S4 Fe4 Fe3 55.86(4) . . ?
S3 Fe4 Fe3 56.09(4) . . ?
C48 Fe5 C47 91.5(2) . . ?
C48 Fe5 C46 99.2(3) . . ?
C47 Fe5 C46 99.1(3) . . ?
C48 Fe5 S6 156.7(2) . . ?
C47 Fe5 S6 86.70(18) . . ?
C46 Fe5 S6 103.98(16) . . ?
C48 Fe5 S5 88.75(18) . . ?
C47 Fe5 S5 157.2(2) . . ?
C46 Fe5 S5 103.35(17) . . ?
S6 Fe5 S5 84.21(5) . . ?
C48 Fe5 Fe6 102.31(19) . . ?
C47 Fe5 Fe6 101.9(2) . . ?
C46 Fe5 Fe6 149.32(16) . . ?
S6 Fe5 Fe6 55.66(4) . . ?
S5 Fe5 Fe6 55.95(4) . . ?
C44 Fe6 C43 99.1(2) . . ?
C44 Fe6 C45 90.3(3) . . ?
C43 Fe6 C45 100.9(2) . . ?
C44 Fe6 S6 90.1(2) . . ?
C43 Fe6 S6 97.53(16) . . ?
C45 Fe6 S6 161.24(19) . . ?
C44 Fe6 S5 157.13(19) . . ?
C43 Fe6 S5 103.59(17) . . ?
C45 Fe6 S5 88.40(18) . . ?
S6 Fe6 S5 83.99(5) . . ?
C44 Fe6 Fe5 103.12(19) . . ?
C43 Fe6 Fe5 144.61(15) . . ?
C45 Fe6 Fe5 106.13(18) . . ?
S6 Fe6 Fe5 55.62(4) . . ?
S5 Fe6 Fe5 55.62(4) . . ?
C66 Fe7 C64 98.3(3) . . ?
C66 Fe7 C65 93.6(3) . . ?
C64 Fe7 C65 99.2(3) . . ?
C66 Fe7 S8 154.8(2) . . ?
C64 Fe7 S8 106.65(17) . . ?
C65 Fe7 S8 85.78(18) . . ?
C66 Fe7 S7 88.1(2) . . ?
C64 Fe7 S7 100.50(19) . . ?
C65 Fe7 S7 159.8(2) . . ?
S8 Fe7 S7 84.26(5) . . ?
C66 Fe7 Fe8 100.2(2) . . ?
C64 Fe7 Fe8 149.31(17) . . ?
C65 Fe7 Fe8 103.8(2) . . ?
S8 Fe7 Fe8 55.87(4) . . ?
S7 Fe7 Fe8 56.18(4) . . ?
C68 Fe8 C67 100.9(3) . . ?
C68 Fe8 C69 91.3(3) . . ?
C67 Fe8 C69 100.6(3) . . ?
C68 Fe8 S8 157.6(2) . . ?
C67 Fe8 S8 101.4(2) . . ?
C69 Fe8 S8 87.16(18) . . ?
C68 Fe8 S7 89.0(2) . . ?
C67 Fe8 S7 102.0(2) . . ?
C69 Fe8 S7 156.9(2) . . ?
S8 Fe8 S7 83.87(5) . . ?
C68 Fe8 Fe7 103.0(2) . . ?
C67 Fe8 Fe7 146.6(2) . . ?
C69 Fe8 Fe7 101.9(2) . . ?
S8 Fe8 Fe7 55.72(4) . . ?
S7 Fe8 Fe7 55.70(4) . . ?
C7 S1 Fe1 113.72(17) . . ?
C7 S1 Fe2 112.30(17) . . ?
Fe1 S1 Fe2 68.36(4) . . ?
C15 S2 Fe1 114.16(15) . . ?
C15 S2 Fe2 110.03(17) . . ?
Fe1 S2 Fe2 68.65(4) . . ?
C28 S3 Fe4 112.51(17) . . ?
C28 S3 Fe3 112.67(17) . . ?
Fe4 S3 Fe3 68.15(4) . . ?
C36 S4 Fe4 114.63(17) . . ?
C36 S4 Fe3 111.30(16) . . ?
Fe4 S4 Fe3 68.38(4) . . ?
C49 S5 Fe5 113.42(16) . . ?
C49 S5 Fe6 111.45(17) . . ?
Fe5 S5 Fe6 68.44(4) . . ?
C57 S6 Fe5 115.12(16) . . ?
C57 S6 Fe6 110.00(16) . . ?
Fe5 S6 Fe6 68.72(4) . . ?
C78 S8 Fe7 114.89(17) . . ?
C78 S8 Fe8 111.33(17) . . ?
Fe7 S8 Fe8 68.41(4) . . ?
C70 S7 Fe7 112.77(16) . . ?
C70 S7 Fe8 112.68(16) . . ?
Fe7 S7 Fe8 68.12(5) . . ?
C18 O7 C17 117.5(5) . . ?
C39 O16 C38 117.5(4) . . ?
C60 O23 C59 117.6(5) . . ?
C81 O32 C80 116.6(4) . . ?
O1 C1 Fe1 178.4(6) . . ?
O2 C2 Fe1 179.0(5) . . ?
O3 C3 Fe1 178.9(5) . . ?
O4 C4 Fe2 177.7(6) . . ?
O5 C5 Fe2 175.5(5) . . ?
O6 C6 Fe2 177.0(6) . . ?
C8 C7 C16 119.2(5) . . ?
C8 C7 S1 115.2(4) . . ?
C16 C7 S1 125.6(3) . . ?
C7 C8 C9 122.4(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 C16 118.5(5) . . ?
C12 C11 C16 120.2(5) . . ?
C7 C16 C11 118.8(4) . . ?
C7 C16 C15 122.3(4) . . ?
C11 C16 C15 118.9(4) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 S2 114.1(4) . . ?
C16 C15 S2 128.2(4) . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C17 121.9(5) . . ?
C11 C12 C17 119.2(5) . . ?
O7 C17 C12 112.0(4) . . ?
O7 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
O7 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O8 C18 O7 123.4(6) . . ?
O8 C18 C19 122.6(7) . . ?
O7 C18 C19 114.0(7) . . ?
C18 C19 C20 111.0(7) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 117.1(10) . . ?
C21 C20 H20A 108.0 . . ?
C19 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C19 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 Cl1 114.5(9) . . ?
C20 C21 H21A 108.6 . . ?
Cl1 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
Cl1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
O9 C22 Fe3 177.0(7) . . ?
O10 C23 Fe3 177.9(7) . . ?
O11 C24 Fe3 178.2(6) . . ?
O12 C25 Fe4 177.0(6) . . ?
O13 C26 Fe4 178.7(6) . . ?
O14 C27 Fe4 177.9(6) . . ?
C29 C28 C37 121.7(4) . . ?
C29 C28 S3 112.8(4) . . ?
C37 C28 S3 125.4(4) . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 C37 119.0(4) . . ?
C33 C32 C37 120.1(4) . . ?
C36 C37 C28 125.1(4) . . ?
C36 C37 C32 117.3(4) . . ?
C28 C37 C32 117.6(4) . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 S4 113.3(4) . . ?
C37 C36 S4 125.4(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 C38 121.6(5) . . ?
C32 C33 C38 119.2(4) . . ?
O16 C38 C33 112.3(4) . . ?
O16 C38 H38A 109.1 . . ?
C33 C38 H38A 109.2 . . ?
O16 C38 H38B 109.1 . . ?
C33 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
O15 C39 O16 124.8(6) . . ?
O15 C39 C40 124.2(6) . . ?
O16 C39 C40 110.9(6) . . ?
C41 C40 C39 118.0(7) . . ?
C41 C40 H40A 107.8 . . ?
C39 C40 H40A 107.8 . . ?
C41 C40 H40B 107.8 . . ?
C39 C40 H40B 107.8 . . ?
H40A C40 H40B 107.2 . . ?
C40 C41 C42 115.8(9) . . ?
C40 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 Cl2 109.4(8) . . ?
C41 C42 H42A 109.8 . . ?
Cl2 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
Cl2 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O17 C43 Fe6 176.7(5) . . ?
O18 C44 Fe6 178.6(6) . . ?
O19 C45 Fe6 179.0(6) . . ?
O20 C46 Fe5 179.4(5) . . ?
O21 C47 Fe5 178.2(5) . . ?
O22 C48 Fe5 179.4(6) . . ?
C50 C49 C58 121.9(4) . . ?
C50 C49 S5 112.2(4) . . ?
C58 C49 S5 125.9(4) . . ?
C51 C50 C49 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 121.7(5) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 121.2(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C58 119.6(4) . . ?
C54 C53 C52 122.0(4) . . ?
C58 C53 C52 118.3(4) . . ?
C57 C58 C49 124.4(4) . . ?
C57 C58 C53 118.0(4) . . ?
C49 C58 C53 117.6(4) . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 S6 113.3(4) . . ?
C58 C57 S6 126.0(4) . . ?
C57 C56 C55 121.4(5) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C54 C55 C56 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 C59 120.5(5) . . ?
C53 C54 C59 120.1(4) . . ?
O23 C59 C54 112.0(4) . . ?
O23 C59 H59A 109.2 . . ?
C54 C59 H59A 109.2 . . ?
O23 C59 H59B 109.2 . . ?
C54 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O24 C60 O23 125.1(6) . . ?
O24 C60 C61 126.5(6) . . ?
O23 C60 C61 108.3(6) . . ?
C62 C61 C60 115.6(7) . . ?
C62 C61 H61A 108.4 . . ?
C60 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C60 C61 H61B 108.4 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 114.0(8) . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.6 . . ?
C62 C63 Cl3 116.3(6) . . ?
C62 C63 H63A 108.2 . . ?
Cl3 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
Cl3 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
O25 C64 Fe7 176.6(6) . . ?
O26 C65 Fe7 178.2(6) . . ?
O27 C66 Fe7 178.7(6) . . ?
O28 C67 Fe8 179.2(8) . . ?
O29 C68 Fe8 177.6(6) . . ?
C71 C70 C79 118.6(4) . . ?
C71 C70 S7 114.8(4) . . ?
C79 C70 S7 126.5(3) . . ?
C72 C71 C70 122.1(5) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 121.7(4) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C79 C74 C73 118.2(4) . . ?
C79 C74 C75 120.1(4) . . ?
C73 C74 C75 121.7(4) . . ?
C74 C79 C70 119.2(4) . . ?
C74 C79 C78 117.9(4) . . ?
C70 C79 C78 122.9(4) . . ?
C77 C78 C79 119.5(4) . . ?
C77 C78 S8 114.2(4) . . ?
C79 C78 S8 126.3(3) . . ?
C78 C77 C76 121.6(5) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C75 C76 C77 121.4(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C76 C75 C74 119.4(4) . . ?
C76 C75 C80 122.2(5) . . ?
C74 C75 C80 118.4(4) . . ?
O32 C80 C75 112.2(4) . . ?
O32 C80 H80A 109.2 . . ?
C75 C80 H80A 109.2 . . ?
O32 C80 H80B 109.2 . . ?
C75 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
O31 C81 O32 123.8(5) . . ?
O31 C81 C82 125.1(6) . . ?
O32 C81 C82 111.1(5) . . ?
C83 C82 C81 112.8(7) . . ?
C83 C82 H82A 109.0 . . ?
C81 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 C84 110.1(8) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 Cl4 110.7(7) . . ?
C83 C84 H84A 109.5 . . ?
Cl4 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
Cl4 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
O30 C69 Fe8 179.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 895032'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 Cl2 Fe3 O8 S2'
_chemical_formula_weight         797.00

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.653(8)
_cell_length_b                   14.654(15)
_cell_length_c                   14.902(15)
_cell_angle_alpha                68.932(11)
_cell_angle_beta                 78.682(11)
_cell_angle_gamma                84.567(12)
_cell_volume                     1529(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4988
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7337
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4989
_reflns_number_gt                4314
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.6355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4989
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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
Fe1 Fe 0.79063(6) 0.71035(3) 1.33788(3) 0.03458(14) Uani 1 1 d . . .
Fe2 Fe 0.52830(6) 0.66362(3) 1.28728(4) 0.03492(14) Uani 1 1 d . . .
Fe3 Fe 1.14521(6) 0.82737(3) 0.62708(3) 0.03587(14) Uani 1 1 d . . .
S1 S 0.53145(11) 0.79549(6) 1.32931(6) 0.0378(2) Uani 1 1 d . . .
S2 S 0.77945(11) 0.72413(5) 1.18439(6) 0.03305(19) Uani 1 1 d . . .
O1 O 1.0510(4) 0.8615(2) 1.2905(2) 0.0633(8) Uani 1 1 d . . .
O2 O 0.6872(5) 0.6467(2) 1.5510(2) 0.0697(9) Uani 1 1 d . . .
O3 O 1.0272(4) 0.5384(2) 1.3539(2) 0.0683(9) Uani 1 1 d . . .
O4 O 0.3085(5) 0.5704(2) 1.4786(2) 0.0732(9) Uani 1 1 d . . .
O5 O 0.6450(5) 0.4750(2) 1.2680(3) 0.0896(12) Uani 1 1 d . . .
O6 O 0.2643(4) 0.7149(2) 1.1583(3) 0.0703(9) Uani 1 1 d . . .
O7 O 1.1767(5) 0.6856(2) 0.8930(2) 0.0728(10) Uani 1 1 d . . .
O8 O 1.0441(4) 0.83087(17) 0.88231(17) 0.0461(6) Uani 1 1 d . . .
Cl1 Cl 0.1601(6) 0.49644(19) 0.1345(2) 0.2048(16) Uani 1 1 d . . .
C1 C 0.9508(5) 0.8022(3) 1.3122(3) 0.0415(8) Uani 1 1 d . . .
Cl2 Cl 0.3877(3) 0.37142(14) 0.0490(2) 0.1602(11) Uani 1 1 d . . .
C2 C 0.7298(5) 0.6721(3) 1.4690(3) 0.0467(9) Uani 1 1 d . . .
C3 C 0.9368(5) 0.6050(3) 1.3477(3) 0.0441(9) Uani 1 1 d . . .
C4 C 0.3915(5) 0.6064(3) 1.4039(3) 0.0474(9) Uani 1 1 d . . .
C5 C 0.5979(5) 0.5473(3) 1.2762(3) 0.0513(10) Uani 1 1 d . . .
C6 C 0.3653(5) 0.6950(3) 1.2085(3) 0.0448(9) Uani 1 1 d . . .
C7 C 0.5510(4) 0.9068(2) 1.2283(3) 0.0351(7) Uani 1 1 d . . .
C8 C 0.4536(5) 0.9829(3) 1.2496(3) 0.0457(9) Uani 1 1 d . . .
H8 H 0.3844 0.9715 1.3111 0.055 Uiso 1 1 calc R . .
C9 C 0.4580(6) 1.0770(3) 1.1795(3) 0.0525(10) Uani 1 1 d . . .
H9 H 0.3927 1.1279 1.1947 0.063 Uiso 1 1 calc R . .
C10 C 0.5563(5) 1.0938(3) 1.0905(3) 0.0472(9) Uani 1 1 d . . .
H10 H 0.5585 1.1568 1.0447 0.057 Uiso 1 1 calc R . .
C11 C 0.6568(5) 1.0181(2) 1.0645(3) 0.0373(8) Uani 1 1 d . . .
C12 C 0.7554(5) 1.0358(2) 0.9709(3) 0.0429(9) Uani 1 1 d . . .
H12 H 0.7559 1.0990 0.9254 0.051 Uiso 1 1 calc R . .
C13 C 0.8503(5) 0.9642(3) 0.9443(3) 0.0430(8) Uani 1 1 d . . .
H13 H 0.9136 0.9783 0.8810 0.052 Uiso 1 1 calc R . .
C14 C 0.8534(4) 0.8679(2) 1.0126(2) 0.0348(7) Uani 1 1 d . . .
C15 C 0.7583(4) 0.8474(2) 1.1062(2) 0.0308(7) Uani 1 1 d . . .
C16 C 0.6557(4) 0.9212(2) 1.1358(2) 0.0323(7) Uani 1 1 d . . .
C17 C 0.9596(5) 0.7888(3) 0.9823(3) 0.0454(9) Uani 1 1 d . . .
H17A H 1.0489 0.7607 1.0234 0.055 Uiso 1 1 calc R . .
H17B H 0.8816 0.7372 0.9895 0.055 Uiso 1 1 calc R . .
C18 C 1.1543(5) 0.7706(3) 0.8467(3) 0.0434(8) Uani 1 1 d . . .
C19 C 1.2409(5) 0.8210(2) 0.7460(3) 0.0393(8) Uani 1 1 d . . .
C20 C 1.3663(5) 0.7768(3) 0.6887(3) 0.0457(9) Uani 1 1 d . . .
H20 H 1.4087 0.7123 0.7090 0.055 Uiso 1 1 calc R . .
C21 C 1.4146(5) 0.8484(3) 0.5956(3) 0.0508(10) Uani 1 1 d . . .
H21 H 1.4949 0.8393 0.5437 0.061 Uiso 1 1 calc R . .
C22 C 1.3203(5) 0.9362(3) 0.5945(3) 0.0473(9) Uani 1 1 d . . .
H22 H 1.3282 0.9948 0.5418 0.057 Uiso 1 1 calc R . .
C23 C 1.2119(5) 0.9204(3) 0.6871(3) 0.0427(8) Uani 1 1 d . . .
H23 H 1.1359 0.9662 0.7060 0.051 Uiso 1 1 calc R . .
C24 C 1.0328(6) 0.7104(3) 0.6222(4) 0.0632(12) Uani 1 1 d . . .
H24 H 1.0718 0.6456 0.6472 0.076 Uiso 1 1 calc R . .
C25 C 0.9078(6) 0.7598(3) 0.6727(3) 0.0599(11) Uani 1 1 d . . .
H25 H 0.8502 0.7335 0.7371 0.072 Uiso 1 1 calc R . .
C26 C 0.8857(5) 0.8550(3) 0.6093(3) 0.0568(11) Uani 1 1 d . . .
H26 H 0.8105 0.9033 0.6238 0.068 Uiso 1 1 calc R . .
C27 C 0.9968(6) 0.8651(3) 0.5196(3) 0.0525(10) Uani 1 1 d . . .
H27 H 1.0076 0.9216 0.4644 0.063 Uiso 1 1 calc R . .
C28 C 1.0881(6) 0.7765(3) 0.5269(3) 0.0568(11) Uani 1 1 d . . .
H28 H 1.1705 0.7634 0.4779 0.068 Uiso 1 1 calc R . .
C29 C 0.2217(10) 0.4595(4) 0.0369(6) 0.114(2) Uani 1 1 d . . .
H29A H 0.2609 0.5160 -0.0204 0.137 Uiso 1 1 calc R . .
H29B H 0.1180 0.4346 0.0257 0.137 Uiso 1 1 calc R . .


_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 C1 1.794(4) . ?
Fe1 C3 1.797(4) . ?
Fe1 C2 1.804(5) . ?
Fe1 S2 2.241(2) . ?
Fe1 S1 2.241(2) . ?
Fe1 Fe2 2.509(2) . ?
Fe2 C5 1.793(4) . ?
Fe2 C6 1.795(4) . ?
Fe2 C4 1.796(4) . ?
Fe2 S1 2.239(2) . ?
Fe2 S2 2.2405(18) . ?
Fe3 C19 2.016(4) . ?
Fe3 C24 2.019(4) . ?
Fe3 C28 2.023(4) . ?
Fe3 C23 2.026(4) . ?
Fe3 C25 2.028(4) . ?
Fe3 C27 2.030(4) . ?
Fe3 C20 2.034(4) . ?
Fe3 C26 2.038(4) . ?
Fe3 C22 2.042(4) . ?
Fe3 C21 2.050(4) . ?
S1 C7 1.772(4) . ?
S2 C15 1.775(3) . ?
O1 C1 1.129(4) . ?
O2 C2 1.130(5) . ?
O3 C3 1.129(5) . ?
O4 C4 1.133(5) . ?
O5 C5 1.126(5) . ?
O6 C6 1.127(5) . ?
O7 C18 1.203(4) . ?
O8 C18 1.339(5) . ?
O8 C17 1.434(4) . ?
Cl1 C29 1.696(8) . ?
Cl2 C29 1.711(7) . ?
C7 C8 1.380(5) . ?
C7 C16 1.405(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.339(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 C16 1.436(5) . ?
C12 C13 1.352(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 C17 1.504(5) . ?
C15 C16 1.423(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.463(5) . ?
C19 C20 1.424(5) . ?
C19 C23 1.428(5) . ?
C20 C21 1.410(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.409(7) . ?
C24 C28 1.409(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 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
C1 Fe1 C3 100.08(18) . . ?
C1 Fe1 C2 101.93(17) . . ?
C3 Fe1 C2 91.03(17) . . ?
C1 Fe1 S2 98.94(12) . . ?
C3 Fe1 S2 89.05(13) . . ?
C2 Fe1 S2 158.78(13) . . ?
C1 Fe1 S1 103.31(14) . . ?
C3 Fe1 S1 156.36(12) . . ?
C2 Fe1 S1 87.48(13) . . ?
S2 Fe1 S1 84.02(4) . . ?
C1 Fe1 Fe2 145.99(12) . . ?
C3 Fe1 Fe2 101.77(14) . . ?
C2 Fe1 Fe2 103.39(14) . . ?
S2 Fe1 Fe2 55.95(3) . . ?
S1 Fe1 Fe2 55.90(7) . . ?
C5 Fe2 C6 97.50(19) . . ?
C5 Fe2 C4 91.56(18) . . ?
C6 Fe2 C4 100.92(19) . . ?
C5 Fe2 S1 158.17(14) . . ?
C6 Fe2 S1 104.04(13) . . ?
C4 Fe2 S1 87.90(14) . . ?
C5 Fe2 S2 87.67(13) . . ?
C6 Fe2 S2 103.00(14) . . ?
C4 Fe2 S2 155.96(13) . . ?
S1 Fe2 S2 84.09(5) . . ?
C5 Fe2 Fe1 102.87(14) . . ?
C6 Fe2 Fe1 149.46(11) . . ?
C4 Fe2 Fe1 101.02(15) . . ?
S1 Fe2 Fe1 55.99(4) . . ?
S2 Fe2 Fe1 55.97(7) . . ?
C19 Fe3 C24 121.22(17) . . ?
C19 Fe3 C28 156.33(17) . . ?
C24 Fe3 C28 40.81(18) . . ?
C19 Fe3 C23 41.37(14) . . ?
C24 Fe3 C23 157.49(18) . . ?
C28 Fe3 C23 160.49(17) . . ?
C19 Fe3 C25 108.14(17) . . ?
C24 Fe3 C25 40.73(19) . . ?
C28 Fe3 C25 68.44(19) . . ?
C23 Fe3 C25 122.13(18) . . ?
C19 Fe3 C27 162.07(16) . . ?
C24 Fe3 C27 67.86(18) . . ?
C28 Fe3 C27 40.24(17) . . ?
C23 Fe3 C27 124.75(17) . . ?
C25 Fe3 C27 67.69(19) . . ?
C19 Fe3 C20 41.18(15) . . ?
C24 Fe3 C20 106.88(18) . . ?
C28 Fe3 C20 120.17(18) . . ?
C23 Fe3 C20 69.30(16) . . ?
C25 Fe3 C20 124.84(18) . . ?
C27 Fe3 C20 155.63(17) . . ?
C19 Fe3 C26 125.37(16) . . ?
C24 Fe3 C26 67.88(19) . . ?
C28 Fe3 C26 68.02(19) . . ?
C23 Fe3 C26 108.50(18) . . ?
C25 Fe3 C26 40.02(18) . . ?
C27 Fe3 C26 40.33(17) . . ?
C20 Fe3 C26 161.89(17) . . ?
C19 Fe3 C22 68.62(15) . . ?
C24 Fe3 C22 160.21(19) . . ?
C28 Fe3 C22 123.64(18) . . ?
C23 Fe3 C22 40.71(15) . . ?
C25 Fe3 C22 157.59(18) . . ?
C27 Fe3 C22 108.17(17) . . ?
C20 Fe3 C22 68.27(17) . . ?
C26 Fe3 C22 122.55(18) . . ?
C19 Fe3 C21 68.52(16) . . ?
C24 Fe3 C21 123.69(19) . . ?
C28 Fe3 C21 106.68(18) . . ?
C23 Fe3 C21 68.59(16) . . ?
C25 Fe3 C21 160.98(18) . . ?
C27 Fe3 C21 121.25(18) . . ?
C20 Fe3 C21 40.38(16) . . ?
C26 Fe3 C21 156.99(17) . . ?
C22 Fe3 C21 40.36(16) . . ?
C7 S1 Fe2 113.40(14) . . ?
C7 S1 Fe1 111.78(12) . . ?
Fe2 S1 Fe1 68.11(5) . . ?
C15 S2 Fe2 114.26(12) . . ?
C15 S2 Fe1 112.90(12) . . ?
Fe2 S2 Fe1 68.08(6) . . ?
C18 O8 C17 115.6(3) . . ?
O1 C1 Fe1 176.0(3) . . ?
O2 C2 Fe1 177.8(4) . . ?
O3 C3 Fe1 179.3(4) . . ?
O4 C4 Fe2 178.3(4) . . ?
O5 C5 Fe2 178.5(4) . . ?
O6 C6 Fe2 179.3(4) . . ?
C8 C7 C16 121.3(3) . . ?
C8 C7 S1 112.7(3) . . ?
C16 C7 S1 126.0(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 C16 119.6(3) . . ?
C10 C11 C16 119.2(3) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 C17 120.7(3) . . ?
C13 C14 C17 119.6(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 S2 114.5(2) . . ?
C16 C15 S2 124.0(3) . . ?
C7 C16 C15 125.6(3) . . ?
C7 C16 C11 117.3(3) . . ?
C15 C16 C11 117.1(3) . . ?
O8 C17 C14 108.5(3) . . ?
O8 C17 H17A 110.0 . . ?
C14 C17 H17A 110.0 . . ?
O8 C17 H17B 110.0 . . ?
C14 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O7 C18 O8 123.1(3) . . ?
O7 C18 C19 125.1(4) . . ?
O8 C18 C19 111.7(3) . . ?
C20 C19 C23 108.1(3) . . ?
C20 C19 C18 125.0(3) . . ?
C23 C19 C18 126.9(3) . . ?
C20 C19 Fe3 70.1(2) . . ?
C23 C19 Fe3 69.7(2) . . ?
C18 C19 Fe3 124.3(3) . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 Fe3 70.4(2) . . ?
C19 C20 Fe3 68.7(2) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe3 C20 H20 126.3 . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 Fe3 69.2(2) . . ?
C22 C21 Fe3 69.5(2) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 H21 125.8 . . ?
Fe3 C21 H21 127.0 . . ?
C21 C22 C23 108.7(3) . . ?
C21 C22 Fe3 70.1(2) . . ?
C23 C22 Fe3 69.0(2) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
Fe3 C22 H22 126.8 . . ?
C22 C23 C19 107.2(3) . . ?
C22 C23 Fe3 70.2(2) . . ?
C19 C23 Fe3 68.9(2) . . ?
C22 C23 H23 126.4 . . ?
C19 C23 H23 126.4 . . ?
Fe3 C23 H23 126.0 . . ?
C25 C24 C28 107.9(4) . . ?
C25 C24 Fe3 70.0(2) . . ?
C28 C24 Fe3 69.7(2) . . ?
C25 C24 H24 126.1 . . ?
C28 C24 H24 126.1 . . ?
Fe3 C24 H24 125.8 . . ?
C26 C25 C24 108.0(4) . . ?
C26 C25 Fe3 70.4(2) . . ?
C24 C25 Fe3 69.3(2) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe3 C25 H25 125.9 . . ?
C25 C26 C27 108.0(4) . . ?
C25 C26 Fe3 69.6(2) . . ?
C27 C26 Fe3 69.5(2) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe3 C26 H26 126.5 . . ?
C28 C27 C26 108.6(4) . . ?
C28 C27 Fe3 69.6(2) . . ?
C26 C27 Fe3 70.1(2) . . ?
C28 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
Fe3 C27 H27 126.1 . . ?
C27 C28 C24 107.5(4) . . ?
C27 C28 Fe3 70.2(2) . . ?
C24 C28 Fe3 69.4(2) . . ?
C27 C28 H28 126.3 . . ?
C24 C28 H28 126.3 . . ?
Fe3 C28 H28 125.7 . . ?
Cl1 C29 Cl2 114.6(5) . . ?
Cl1 C29 H29A 108.6 . . ?
Cl2 C29 H29A 108.6 . . ?
Cl1 C29 H29B 108.6 . . ?
Cl2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 895033'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H6 Fe2 O7 S2'
_chemical_formula_weight         498.04

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'
H H 0.0000 0.0000 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.556(5)
_cell_length_b                   9.504(7)
_cell_length_c                   14.246(10)
_cell_angle_alpha                86.686(8)
_cell_angle_beta                 79.551(8)
_cell_angle_gamma                66.911(8)
_cell_volume                     925.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4372
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.681
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6692
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3233
_reflns_number_gt                2780
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3233
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_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
Fe1 Fe 0.49938(5) 0.85272(3) 0.69908(2) 0.03364(11) Uani 1 1 d . . .
Fe2 Fe 0.86497(5) 0.74656(3) 0.64960(2) 0.03409(11) Uani 1 1 d . . .
S1 S 0.68471(8) 0.60425(6) 0.67104(4) 0.03674(15) Uani 1 1 d . . .
S2 S 0.70811(8) 0.83675(6) 0.79622(4) 0.03445(14) Uani 1 1 d . . .
C15 C 0.7272(3) 0.6931(2) 0.88395(15) 0.0344(5) Uani 1 1 d . . .
O6 O 0.9409(3) 1.0265(2) 0.62107(14) 0.0614(5) Uani 1 1 d . . .
O3 O 0.1496(3) 0.8486(2) 0.82696(13) 0.0607(5) Uani 1 1 d . . .
C7 C 0.7154(3) 0.4961(2) 0.77682(16) 0.0372(5) Uani 1 1 d . . .
C16 C 0.7305(3) 0.5457(2) 0.86620(16) 0.0350(5) Uani 1 1 d . . .
C3 C 0.2862(4) 0.8506(3) 0.77792(16) 0.0402(5) Uani 1 1 d . . .
C14 C 0.7385(3) 0.7310(3) 0.97476(16) 0.0383(5) Uani 1 1 d . . .
C11 C 0.7498(3) 0.4411(3) 0.94278(18) 0.0429(5) Uani 1 1 d . . .
C6 C 0.9136(3) 0.9173(3) 0.63151(17) 0.0411(5) Uani 1 1 d . . .
O4 O 1.2452(3) 0.5294(3) 0.6890(2) 0.0923(8) Uani 1 1 d . . .
C5 C 0.8951(4) 0.7176(3) 0.52326(19) 0.0478(6) Uani 1 1 d . . .
C2 C 0.4248(4) 0.8580(3) 0.58606(18) 0.0491(6) Uani 1 1 d . . .
O5 O 0.9115(4) 0.7011(3) 0.44359(14) 0.0761(6) Uani 1 1 d . . .
O1 O 0.3926(4) 1.1838(2) 0.70361(16) 0.0794(7) Uani 1 1 d . . .
O2 O 0.3804(3) 0.8590(3) 0.51401(14) 0.0801(7) Uani 1 1 d . . .
C17 C 0.7411(4) 0.8811(3) 0.99702(19) 0.0508(6) Uani 1 1 d . . .
H17 H 0.7523 0.9451 0.9464 0.061 Uiso 1 1 calc R . .
C8 C 0.7242(4) 0.3503(3) 0.76567(19) 0.0500(6) Uani 1 1 d . . .
H8 H 0.7136 0.3193 0.7069 0.060 Uiso 1 1 calc R . .
C13 C 0.7503(4) 0.6278(3) 1.04959(17) 0.0478(6) Uani 1 1 d . . .
H13 H 0.7530 0.6566 1.1104 0.057 Uiso 1 1 calc R . .
O7 O 0.7298(4) 0.9241(3) 1.07432(15) 0.0856(7) Uani 1 1 d . . .
C12 C 0.7578(4) 0.4861(3) 1.03426(18) 0.0505(6) Uani 1 1 d . . .
H12 H 0.7684 0.4177 1.0844 0.061 Uiso 1 1 calc R . .
C4 C 1.0999(4) 0.6123(3) 0.6724(2) 0.0544(7) Uani 1 1 d . . .
C1 C 0.4321(4) 1.0566(3) 0.70094(18) 0.0476(6) Uani 1 1 d . . .
C10 C 0.7608(4) 0.2920(3) 0.9280(2) 0.0539(7) Uani 1 1 d . . .
H10 H 0.7764 0.2233 0.9781 0.065 Uiso 1 1 calc R . .
C9 C 0.7488(4) 0.2487(3) 0.8413(2) 0.0593(7) Uani 1 1 d . . .
H9 H 0.7570 0.1501 0.8321 0.071 Uiso 1 1 calc R . .


_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 C2 1.792(3) . ?
Fe1 C3 1.795(3) . ?
Fe1 C1 1.801(3) . ?
Fe1 S2 2.2371(13) . ?
Fe1 S1 2.2382(15) . ?
Fe1 Fe2 2.5169(18) . ?
Fe2 C6 1.794(3) . ?
Fe2 C5 1.796(3) . ?
Fe2 C4 1.808(3) . ?
Fe2 S2 2.2393(14) . ?
Fe2 S1 2.2414(12) . ?
S1 C7 1.772(2) . ?
S2 C15 1.778(2) . ?
C15 C14 1.389(3) . ?
C15 C16 1.427(3) . ?
O6 C6 1.132(3) . ?
O3 C3 1.143(3) . ?
C7 C8 1.379(3) . ?
C7 C16 1.421(3) . ?
C16 C11 1.421(3) . ?
C14 C13 1.397(3) . ?
C14 C17 1.487(3) . ?
C11 C10 1.412(4) . ?
C11 C12 1.414(4) . ?
O4 C4 1.130(3) . ?
C5 O5 1.133(3) . ?
C2 O2 1.135(3) . ?
O1 C1 1.127(3) . ?
C17 O7 1.174(3) . ?
C17 H17 0.9300 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9300 . ?
C13 C12 1.354(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C10 C9 1.355(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?

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
C2 Fe1 C3 100.17(12) . . ?
C2 Fe1 C1 92.35(12) . . ?
C3 Fe1 C1 97.04(11) . . ?
C2 Fe1 S2 155.39(9) . . ?
C3 Fe1 S2 104.33(9) . . ?
C1 Fe1 S2 87.09(8) . . ?
C2 Fe1 S1 88.05(9) . . ?
C3 Fe1 S1 103.33(8) . . ?
C1 Fe1 S1 159.23(9) . . ?
S2 Fe1 S1 84.02(4) . . ?
C2 Fe1 Fe2 100.71(9) . . ?
C3 Fe1 Fe2 149.69(8) . . ?
C1 Fe1 Fe2 103.78(9) . . ?
S2 Fe1 Fe2 55.83(4) . . ?
S1 Fe1 Fe2 55.88(2) . . ?
C6 Fe2 C5 91.57(11) . . ?
C6 Fe2 C4 100.09(12) . . ?
C5 Fe2 C4 100.16(13) . . ?
C6 Fe2 S2 87.66(8) . . ?
C5 Fe2 S2 157.26(9) . . ?
C4 Fe2 S2 102.34(10) . . ?
C6 Fe2 S1 157.03(8) . . ?
C5 Fe2 S1 88.13(8) . . ?
C4 Fe2 S1 102.57(10) . . ?
S2 Fe2 S1 83.89(4) . . ?
C6 Fe2 Fe1 102.08(9) . . ?
C5 Fe2 Fe1 102.42(9) . . ?
C4 Fe2 Fe1 147.69(9) . . ?
S2 Fe2 Fe1 55.75(2) . . ?
S1 Fe2 Fe1 55.76(5) . . ?
C7 S1 Fe1 113.07(8) . . ?
C7 S1 Fe2 111.63(8) . . ?
Fe1 S1 Fe2 68.37(6) . . ?
C15 S2 Fe1 113.49(8) . . ?
C15 S2 Fe2 114.25(9) . . ?
Fe1 S2 Fe2 68.42(5) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 S2 116.16(17) . . ?
C16 C15 S2 124.16(17) . . ?
C8 C7 C16 120.4(2) . . ?
C8 C7 S1 112.82(19) . . ?
C16 C7 S1 126.77(16) . . ?
C11 C16 C7 117.5(2) . . ?
C11 C16 C15 118.1(2) . . ?
C7 C16 C15 124.4(2) . . ?
O3 C3 Fe1 179.0(2) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 C17 122.2(2) . . ?
C13 C14 C17 116.9(2) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 C16 120.3(2) . . ?
C12 C11 C16 120.0(2) . . ?
O6 C6 Fe2 178.7(2) . . ?
O5 C5 Fe2 179.0(3) . . ?
O2 C2 Fe1 178.8(3) . . ?
O7 C17 C14 124.3(3) . . ?
O7 C17 H17 117.8 . . ?
C14 C17 H17 117.8 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O4 C4 Fe2 178.2(3) . . ?
O1 C1 Fe1 178.4(2) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.057
