# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1527067'
_audit_update_record             
;
2017-01-14 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H45 Cl8 Fe3 N12 O4 S3'
_chemical_formula_weight         1269.18

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   17.2759(8)
_cell_length_b                   17.2759(8)
_cell_length_c                   17.2759(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5156.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13045
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2580
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            71169
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.70
_reflns_number_total             4461
_reflns_number_gt                4024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0517P)²+2.6192P] 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   -0.004(17)
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     212
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.221673(19) 0.721673(19) 0.778327(19) 0.01960(12) Uani 1 3 d S . .
S1 S 0.43460(5) 0.72250(5) 0.90003(4) 0.03763(16) Uani 1 1 d . . .
N1 N 0.10835(12) 0.73328(12) 0.78200(14) 0.0262(4) Uani 1 1 d . . .
N3 N 0.38709(12) 0.75851(13) 0.75355(13) 0.0258(4) Uani 1 1 d . . .
N2 N 0.33168(12) 0.70057(12) 0.76276(11) 0.0225(4) Uani 1 1 d . . .
C5 C 0.07484(15) 0.74664(15) 0.71231(17) 0.0284(5) Uani 1 1 d . . .
C9 C 0.5376(2) 0.8348(2) 0.8674(2) 0.0461(8) Uani 1 1 d . . .
C7 C 0.43137(17) 0.60478(19) 0.72625(19) 0.0399(7) Uani 1 1 d . . .
H7A H 0.4323 0.5498 0.7183 0.060 Uiso 1 1 calc R . .
H7B H 0.4668 0.6182 0.7669 0.060 Uiso 1 1 calc R . .
H7C H 0.4464 0.6305 0.6793 0.060 Uiso 1 1 calc R . .
C2 C -0.01728(18) 0.7351(2) 0.8403(2) 0.0470(8) Uani 1 1 d . . .
H2A H -0.0475 0.7309 0.8847 0.056 Uiso 1 1 calc R . .
N4 N 0.48966(13) 0.82671(15) 0.80467(14) 0.0339(5) Uani 1 1 d . . .
C11 C 0.50138(17) 0.87143(19) 0.73378(18) 0.0388(7) Uani 1 1 d . . .
H11A H 0.4969 0.8374 0.6893 0.047 Uiso 1 1 calc R . .
H11B H 0.5531 0.8932 0.7338 0.047 Uiso 1 1 calc R . .
C8 C 0.43280(15) 0.77008(16) 0.81085(15) 0.0283(5) Uani 1 1 d . . .
C6 C 0.35168(15) 0.62934(16) 0.74823(15) 0.0265(5) Uani 1 1 d . . .
C12 C 0.4427(2) 0.9359(2) 0.7270(3) 0.0541(10) Uani 1 1 d . . .
H12A H 0.4519 0.9644 0.6802 0.081 Uiso 1 1 calc R . .
H12B H 0.4476 0.9700 0.7706 0.081 Uiso 1 1 calc R . .
H13C H 0.3915 0.9143 0.7259 0.081 Uiso 1 1 calc R . .
O1 O 0.58981(16) 0.88248(17) 0.87051(18) 0.0622(8) Uani 1 1 d . . .
C3 C -0.05092(17) 0.7479(2) 0.7700(2) 0.0489(9) Uani 1 1 d . . .
H3A H -0.1044 0.7520 0.7659 0.059 Uiso 1 1 calc R . .
C4 C -0.00497(17) 0.75481(19) 0.7046(2) 0.0404(7) Uani 1 1 d . . .
H4A H -0.0270 0.7647 0.6565 0.049 Uiso 1 1 calc R . .
C1 C 0.06269(17) 0.72848(19) 0.84481(18) 0.0369(6) Uani 1 1 d . . .
H1A H 0.0854 0.7204 0.8929 0.044 Uiso 1 1 calc R . .
C10 C 0.5174(2) 0.7806(2) 0.9315(2) 0.0508(8) Uani 1 1 d D . .
Fe2 Fe 0.67760(2) 0.67760(2) 0.67760(2) 0.02780(14) Uani 1 3 d S . .
Fe3 Fe 0.47381(2) 0.52619(2) 0.02619(2) 0.02618(14) Uani 1 3 d S . .
Cl2 Cl 0.63142(5) 0.67730(6) 0.79580(4) 0.04663(19) Uani 1 1 d . . .
Cl3 Cl 0.60433(4) 0.60433(4) 0.60433(4) 0.0346(2) Uani 1 3 d S . .
Cl1 Cl 0.40833(6) 0.49788(6) -0.07877(4) 0.0504(2) Uani 1 1 d . . .
Cl4 Cl 0.40114(5) 0.59886(5) 0.09886(5) 0.0662(5) Uani 1 3 d S . .
O3 O 0.5120(4) 0.9880(4) 0.0120(4) 0.179(4) Uani 1 3 d S . .
C13 C 0.5305(5) 0.9208(5) 0.0566(5) 0.0334(18) Uani 0.33 1 d PU . .
H10 H 0.5592(17) 0.7453(19) 0.942(3) 0.059(12) Uiso 1 1 d D . .


_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 N2 1.954(2) 8_656 ?
Fe1 N2 1.954(2) . ?
Fe1 N2 1.954(2) 11_466 ?
Fe1 N1 1.969(2) 8_656 ?
Fe1 N1 1.969(2) 11_466 ?
Fe1 N1 1.969(2) . ?
S1 C8 1.746(3) . ?
S1 C10 1.830(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.356(4) . ?
N3 C8 1.282(3) . ?
N3 N2 1.394(3) . ?
N2 C6 1.303(3) . ?
C5 C4 1.392(4) . ?
C5 C6 1.455(4) 11_466 ?
C9 O1 1.223(4) . ?
C9 N4 1.370(4) . ?
C9 C10 1.492(5) . ?
C7 C6 1.490(4) . ?
C2 C3 1.365(5) . ?
C2 C1 1.388(4) . ?
N4 C8 1.391(4) . ?
N4 C11 1.462(4) . ?
C11 C12 1.510(5) . ?
C6 C5 1.455(4) 8_656 ?
C3 C4 1.385(5) . ?
Fe2 Cl2 2.1922(8) 9 ?
Fe2 Cl2 2.1922(8) . ?
Fe2 Cl2 2.1922(8) 5 ?
Fe2 Cl3 2.1927(13) . ?
Fe3 Cl4 2.1744(17) . ?
Fe3 Cl1 2.1924(8) . ?
Fe3 Cl1 2.1924(8) 10_655 ?
Fe3 Cl1 2.1924(8) 7_564 ?
O3 C13 1.430(13) 6_566 ?
O3 C13 1.430(13) 12_664 ?
O3 C13 1.430(13) . ?
C13 C13 1.031(16) 12_664 ?
C13 C13 1.031(16) 6_566 ?

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
N2 Fe1 N2 94.20(8) 8_656 . ?
N2 Fe1 N2 94.20(8) 8_656 11_466 ?
N2 Fe1 N2 94.20(8) . 11_466 ?
N2 Fe1 N1 172.15(9) 8_656 8_656 ?
N2 Fe1 N1 80.32(9) . 8_656 ?
N2 Fe1 N1 91.82(8) 11_466 8_656 ?
N2 Fe1 N1 80.32(9) 8_656 11_466 ?
N2 Fe1 N1 91.82(8) . 11_466 ?
N2 Fe1 N1 172.15(9) 11_466 11_466 ?
N1 Fe1 N1 94.15(9) 8_656 11_466 ?
N2 Fe1 N1 91.82(8) 8_656 . ?
N2 Fe1 N1 172.15(9) . . ?
N2 Fe1 N1 80.32(9) 11_466 . ?
N1 Fe1 N1 94.15(9) 8_656 . ?
N1 Fe1 N1 94.15(9) 11_466 . ?
C8 S1 C10 91.01(15) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Fe1 127.1(2) . . ?
C5 N1 Fe1 114.41(18) . . ?
C8 N3 N2 116.5(2) . . ?
C6 N2 N3 118.3(2) . . ?
C6 N2 Fe1 117.45(18) . . ?
N3 N2 Fe1 123.35(16) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.1(2) . 11_466 ?
C4 C5 C6 124.2(3) . 11_466 ?
O1 C9 N4 123.4(3) . . ?
O1 C9 C10 124.2(3) . . ?
N4 C9 C10 112.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
C9 N4 C8 116.0(3) . . ?
C9 N4 C11 121.6(3) . . ?
C8 N4 C11 122.3(2) . . ?
N4 C11 C12 111.2(3) . . ?
N3 C8 N4 119.0(2) . . ?
N3 C8 S1 128.2(2) . . ?
N4 C8 S1 112.73(19) . . ?
N2 C6 C5 113.5(2) . 8_656 ?
N2 C6 C7 124.3(3) . . ?
C5 C6 C7 122.2(3) 8_656 . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C5 118.8(3) . . ?
N1 C1 C2 122.3(3) . . ?
C9 C10 S1 107.9(2) . . ?
Cl2 Fe2 Cl2 109.90(3) 9 . ?
Cl2 Fe2 Cl2 109.90(3) 9 5 ?
Cl2 Fe2 Cl2 109.90(3) . 5 ?
Cl2 Fe2 Cl3 109.04(3) 9 . ?
Cl2 Fe2 Cl3 109.04(3) . . ?
Cl2 Fe2 Cl3 109.04(3) 5 . ?
Cl4 Fe3 Cl1 107.96(3) . . ?
Cl4 Fe3 Cl1 107.96(3) . 10_655 ?
Cl1 Fe3 Cl1 110.94(3) . 10_655 ?
Cl4 Fe3 Cl1 107.96(3) . 7_564 ?
Cl1 Fe3 Cl1 110.94(3) . 7_564 ?
Cl1 Fe3 Cl1 110.94(3) 10_655 7_564 ?
C13 O3 C13 42.2(7) 6_566 12_664 ?
C13 O3 C13 42.2(7) 6_566 . ?
C13 O3 C13 42.2(7) 12_664 . ?
C13 C13 C13 60.000(2) 12_664 6_566 ?
C13 C13 O3 68.9(4) 12_664 . ?
C13 C13 O3 68.9(4) 6_566 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.346
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1527069'
_audit_update_record             
;
2017-01-12 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cl Fe N10 O2 S2'
_chemical_formula_weight         559.83

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.625(2)
_cell_length_b                   17.263(4)
_cell_length_c                   14.828(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.359(4)
_cell_angle_gamma                90.00
_cell_volume                     2882.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7266
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36467
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6623
_reflns_number_gt                5577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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. 
The highly disordered solvent molecules could not be satisfactorily modeled. 
The contribution of the electron density by the remaining solvent molecule 
was removed by the SQUEEZE routine in PLATON. 
Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1 -0.241  0.752  0.259       888       168 ' ' 
_platon_squeeze_details 
;


_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)+(0.0651P)²+1.5587P] 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         6623
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.75267(2) 0.177287(16) 0.95561(2) 0.01593(9) Uani 1 1 d . . .
S1 S 0.97362(5) -0.00272(3) 0.87275(4) 0.02823(14) Uani 1 1 d . . .
S2 S 0.91067(6) 0.19970(4) 1.25672(4) 0.03521(17) Uani 1 1 d . . .
O2 O 0.72535(14) 0.03482(9) 1.11494(11) 0.0262(3) Uani 1 1 d . . .
N3 N 0.68324(15) 0.08102(10) 0.91162(12) 0.0179(3) Uani 1 1 d . . .
O1 O 1.04933(14) 0.20676(10) 0.95859(12) 0.0279(4) Uani 1 1 d . . .
N5 N 0.88780(15) 0.12580(10) 0.92701(12) 0.0184(4) Uani 1 1 d . . .
N6 N 0.72708(15) 0.23696(10) 0.83929(12) 0.0183(4) Uani 1 1 d . . .
C7 C 0.85812(18) 0.05094(12) 0.89833(15) 0.0194(4) Uani 1 1 d . . .
N10 N 0.79692(16) 0.15349(10) 1.08803(12) 0.0192(4) Uani 1 1 d . . .
N1 N 0.58798(16) 0.19747(10) 0.96072(12) 0.0183(4) Uani 1 1 d . . .
N8 N 0.82632(16) 0.27122(10) 1.00298(12) 0.0196(4) Uani 1 1 d . . .
C12 C 0.7160(2) 0.32933(14) 0.68523(17) 0.0266(5) Uani 1 1 d . . .
H12A H 0.7124 0.3601 0.6331 0.032 Uiso 1 1 calc R . .
N2 N 0.51672(17) 0.00038(11) 0.88582(15) 0.0270(4) Uani 1 1 d . . .
H2A H 0.5547 -0.0385 0.8712 0.032 Uiso 1 1 calc R . .
H2B H 0.4430 -0.0042 0.8855 0.032 Uiso 1 1 calc R . .
N4 N 0.75330(16) 0.02188(10) 0.88936(13) 0.0205(4) Uani 1 1 d . . .
N7 N 0.89090(19) 0.39409(11) 0.97231(14) 0.0281(4) Uani 1 1 d . . .
H7A H 0.9259 0.4021 1.0298 0.034 Uiso 1 1 calc R . .
H7B H 0.8926 0.4291 0.9313 0.034 Uiso 1 1 calc R . .
N9 N 0.88159(18) 0.27783(11) 1.09763(13) 0.0250(4) Uani 1 1 d . . .
C15 C 0.83459(19) 0.32816(12) 0.94691(15) 0.0203(4) Uani 1 1 d . . .
C9 C 1.00332(19) 0.14456(13) 0.93349(15) 0.0213(4) Uani 1 1 d . . .
C13 C 0.7690(2) 0.35740(13) 0.77398(16) 0.0250(5) Uani 1 1 d . . .
H13A H 0.7996 0.4074 0.7821 0.030 Uiso 1 1 calc R . .
C11 C 0.6689(2) 0.25593(14) 0.67534(16) 0.0261(5) Uani 1 1 d . . .
H11A H 0.6334 0.2365 0.6165 0.031 Uiso 1 1 calc R . .
C4 C 0.39599(19) 0.13926(13) 0.94145(16) 0.0241(5) Uani 1 1 d . . .
H4B H 0.3467 0.0964 0.9253 0.029 Uiso 1 1 calc R . .
C6 C 0.57188(18) 0.06746(12) 0.90882(14) 0.0186(4) Uani 1 1 d . . .
C14 C 0.77524(19) 0.30939(12) 0.84951(15) 0.0199(4) Uani 1 1 d . . .
C16 C 0.8617(2) 0.21455(13) 1.13663(15) 0.0227(4) Uani 1 1 d . . .
C10 C 0.67509(19) 0.21122(13) 0.75391(15) 0.0219(4) Uani 1 1 d . . .
H10A H 0.6421 0.1618 0.7471 0.026 Uiso 1 1 calc R . .
C2 C 0.4291(2) 0.27002(14) 0.99420(18) 0.0292(5) Uani 1 1 d . . .
H2C H 0.4019 0.3162 1.0137 0.035 Uiso 1 1 calc R . .
C5 C 0.51371(18) 0.13583(12) 0.93734(15) 0.0195(4) Uani 1 1 d . . .
C1 C 0.5460(2) 0.26297(13) 0.98899(16) 0.0246(5) Uani 1 1 d . . .
H1A H 0.5968 0.3050 1.0056 0.030 Uiso 1 1 calc R . .
C8 C 1.0741(2) 0.07845(14) 0.90635(18) 0.0268(5) Uani 1 1 d . . .
H8A H 1.1392 0.0642 0.9585 0.032 Uiso 1 1 calc R . .
H8B H 1.1066 0.0938 0.8548 0.032 Uiso 1 1 calc R . .
C18 C 0.78050(18) 0.09415(12) 1.14318(15) 0.0194(4) Uani 1 1 d . . .
C17 C 0.8393(2) 0.10592(13) 1.24564(16) 0.0262(5) Uani 1 1 d . . .
H17A H 0.8974 0.0655 1.2679 0.031 Uiso 1 1 calc R . .
H17B H 0.7804 0.1043 1.2819 0.031 Uiso 1 1 calc R . .
C3 C 0.3530(2) 0.20731(15) 0.96996(17) 0.0284(5) Uani 1 1 d . . .
H3A H 0.2741 0.2110 0.9728 0.034 Uiso 1 1 calc R . .
Cl1 Cl -0.07043(18) 0.53458(13) 0.84465(16) 0.0463(5) Uani 0.75 1 d P . .
Cl1' Cl -0.0247(8) 0.5204(5) 0.8361(6) 0.079(3) Uani 0.25 1 d P . .


_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 N8 1.8862(18) . ?
Fe1 N3 1.8914(18) . ?
Fe1 N5 1.9413(18) . ?
Fe1 N10 1.9463(18) . ?
Fe1 N1 1.9659(18) . ?
Fe1 N6 1.9673(18) . ?
S1 C7 1.749(2) . ?
S1 C8 1.813(2) . ?
S2 C16 1.749(2) . ?
S2 C17 1.808(2) . ?
O2 C18 1.226(3) . ?
N3 C6 1.306(3) . ?
N3 N4 1.396(2) . ?
O1 C9 1.216(3) . ?
N5 C9 1.361(3) . ?
N5 C7 1.377(3) . ?
N6 C10 1.336(3) . ?
N6 C14 1.363(3) . ?
C7 N4 1.294(3) . ?
N10 C18 1.353(3) . ?
N10 C16 1.389(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.360(3) . ?
N8 C15 1.306(3) . ?
N8 N9 1.396(3) . ?
C12 C11 1.373(3) . ?
C12 C13 1.394(3) . ?
N2 C6 1.327(3) . ?
N7 C15 1.320(3) . ?
N9 C16 1.284(3) . ?
C15 C14 1.474(3) . ?
C9 C8 1.518(3) . ?
C13 C14 1.381(3) . ?
C11 C10 1.384(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.386(3) . ?
C6 C5 1.473(3) . ?
C2 C1 1.386(3) . ?
C2 C3 1.388(3) . ?
C18 C17 1.517(3) . ?

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
N8 Fe1 N3 177.79(8) . . ?
N8 Fe1 N5 99.08(8) . . ?
N3 Fe1 N5 79.72(8) . . ?
N8 Fe1 N10 79.85(8) . . ?
N3 Fe1 N10 98.39(8) . . ?
N5 Fe1 N10 95.62(8) . . ?
N8 Fe1 N1 100.94(8) . . ?
N3 Fe1 N1 80.37(7) . . ?
N5 Fe1 N1 159.76(8) . . ?
N10 Fe1 N1 90.85(8) . . ?
N8 Fe1 N6 80.35(8) . . ?
N3 Fe1 N6 101.47(8) . . ?
N5 Fe1 N6 90.16(7) . . ?
N10 Fe1 N6 160.01(8) . . ?
N1 Fe1 N6 90.23(7) . . ?
C7 S1 C8 90.45(11) . . ?
C16 S2 C17 90.72(11) . . ?
C6 N3 N4 119.56(17) . . ?
C6 N3 Fe1 120.22(14) . . ?
N4 N3 Fe1 120.01(13) . . ?
C9 N5 C7 114.34(18) . . ?
C9 N5 Fe1 135.50(15) . . ?
C7 N5 Fe1 110.04(14) . . ?
C10 N6 C14 119.15(19) . . ?
C10 N6 Fe1 126.23(15) . . ?
C14 N6 Fe1 114.48(14) . . ?
N4 C7 N5 123.58(19) . . ?
N4 C7 S1 121.77(16) . . ?
N5 C7 S1 114.65(15) . . ?
C18 N10 C16 113.61(18) . . ?
C18 N10 Fe1 136.70(15) . . ?
C16 N10 Fe1 109.69(14) . . ?
C1 N1 C5 118.86(19) . . ?
C1 N1 Fe1 126.57(15) . . ?
C5 N1 Fe1 114.47(14) . . ?
C15 N8 N9 119.35(18) . . ?
C15 N8 Fe1 120.55(15) . . ?
N9 N8 Fe1 119.87(14) . . ?
C11 C12 C13 119.5(2) . . ?
C7 N4 N3 106.38(17) . . ?
C16 N9 N8 107.10(17) . . ?
N8 C15 N7 125.2(2) . . ?
N8 C15 C14 111.57(18) . . ?
N7 C15 C14 123.2(2) . . ?
O1 C9 N5 125.7(2) . . ?
O1 C9 C8 121.3(2) . . ?
N5 C9 C8 113.09(19) . . ?
C14 C13 C12 118.6(2) . . ?
C12 C11 C10 119.2(2) . . ?
C3 C4 C5 119.0(2) . . ?
N3 C6 N2 125.2(2) . . ?
N3 C6 C5 111.66(18) . . ?
N2 C6 C5 123.09(19) . . ?
N6 C14 C13 121.5(2) . . ?
N6 C14 C15 112.96(18) . . ?
C13 C14 C15 125.5(2) . . ?
N9 C16 N10 123.2(2) . . ?
N9 C16 S2 122.28(17) . . ?
N10 C16 S2 114.51(16) . . ?
N6 C10 C11 121.9(2) . . ?
C1 C2 C3 119.2(2) . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 113.11(18) . . ?
C4 C5 C6 125.1(2) . . ?
N1 C1 C2 122.0(2) . . ?
C9 C8 S1 107.43(15) . . ?
O2 C18 N10 124.5(2) . . ?
O2 C18 C17 121.44(19) . . ?
N10 C18 C17 114.06(19) . . ?
C18 C17 S2 107.07(15) . . ?
C4 C3 C2 119.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.085
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.241 0.752 0.259 888 168 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1527068'
_audit_update_record             
;
2017-01-12 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cl4 Fe2 N8 O2 S2'
_chemical_formula_weight         720.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.2489(7)
_cell_length_b                   11.9004(10)
_cell_length_c                   13.3311(10)
_cell_angle_alpha                87.832(4)
_cell_angle_beta                 75.554(4)
_cell_angle_gamma                80.332(4)
_cell_volume                     1400.71(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5217
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18034
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6324
_reflns_number_gt                6100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0476P)²+1.0530P] 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         6324
_refine_ls_number_parameters     355
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.08471(2) 0.717973(18) 0.258135(16) 0.01087(7) Uani 1 1 d . . .
S5 S -0.18546(5) 0.49386(4) 0.46562(3) 0.02092(10) Uani 1 1 d . . .
S8 S 0.54010(5) 0.60827(4) 0.30481(3) 0.02286(10) Uani 1 1 d . . .
O1 O 0.18331(14) 0.78599(11) 0.47895(9) 0.0202(3) Uani 1 1 d . . .
O2 O 0.11990(18) 0.42654(11) 0.20982(10) 0.0283(3) Uani 1 1 d . . .
N1 N -0.03038(15) 0.72607(11) 0.15269(10) 0.0132(3) Uani 1 1 d . . .
N2 N 0.23999(16) 0.64564(12) 0.14634(10) 0.0144(3) Uani 1 1 d . . .
N4 N 0.25463(16) 0.69800(11) 0.32038(10) 0.0137(3) Uani 1 1 d . . .
N8 N 0.00636(16) 0.58197(11) 0.31501(10) 0.0142(3) Uani 1 1 d . . .
N6 N -0.07109(15) 0.78323(11) 0.37263(10) 0.0134(3) Uani 1 1 d . . .
N5 N 0.10209(15) 0.87876(11) 0.23472(10) 0.0132(3) Uani 1 1 d . . .
N3 N 0.38345(16) 0.60812(13) 0.16105(11) 0.0180(3) Uani 1 1 d . . .
N7 N -0.15572(16) 0.71237(12) 0.43933(11) 0.0164(3) Uani 1 1 d . . .
C11 C 0.20052(19) 0.92161(14) 0.15781(12) 0.0162(3) Uani 1 1 d . . .
H11A H 0.2639 0.8722 0.1045 0.019 Uiso 1 1 calc R . .
C12 C 0.2123(2) 1.03661(15) 0.15400(14) 0.0212(3) Uani 1 1 d . . .
H12A H 0.2831 1.0653 0.0988 0.025 Uiso 1 1 calc R . .
C13 C 0.1201(2) 1.10878(15) 0.23126(14) 0.0219(4) Uani 1 1 d . . .
H13A H 0.1287 1.1873 0.2305 0.026 Uiso 1 1 calc R . .
C14 C 0.0145(2) 1.06570(14) 0.31027(13) 0.0182(3) Uani 1 1 d . . .
H14A H -0.0513 1.1144 0.3632 0.022 Uiso 1 1 calc R . .
C15 C 0.00763(18) 0.94986(13) 0.30995(12) 0.0143(3) Uani 1 1 d . . .
C16 C -0.09646(18) 0.89286(14) 0.38823(12) 0.0146(3) Uani 1 1 d . . .
C17 C -0.2150(2) 0.95291(15) 0.47469(13) 0.0214(3) Uani 1 1 d . . .
H17A H -0.2706 0.8974 0.5170 0.032 Uiso 1 1 calc R . .
H17B H -0.2853 1.0085 0.4464 0.032 Uiso 1 1 calc R . .
H17C H -0.1674 0.9925 0.5177 0.032 Uiso 1 1 calc R . .
C18 C -0.10621(19) 0.60857(14) 0.40290(12) 0.0150(3) Uani 1 1 d . . .
C20 C -0.0574(2) 0.39632(15) 0.36951(14) 0.0229(4) Uani 1 1 d . . .
H20A H 0.0109 0.3424 0.4022 0.027 Uiso 1 1 calc R . .
H20B H -0.1152 0.3520 0.3369 0.027 Uiso 1 1 calc R . .
C19 C 0.0339(2) 0.46809(14) 0.28840(13) 0.0187(3) Uani 1 1 d . . .
C1 C -0.17547(19) 0.77245(14) 0.16295(13) 0.0168(3) Uani 1 1 d . . .
H1A H -0.2298 0.8112 0.2255 0.020 Uiso 1 1 calc R . .
C2 C -0.2490(2) 0.76567(15) 0.08502(13) 0.0195(3) Uani 1 1 d . . .
H2A H -0.3523 0.7988 0.0942 0.023 Uiso 1 1 calc R . .
C3 C -0.1695(2) 0.70985(15) -0.00637(13) 0.0189(3) Uani 1 1 d . . .
H3B H -0.2181 0.7034 -0.0603 0.023 Uiso 1 1 calc R . .
C4 C -0.0179(2) 0.66330(14) -0.01843(13) 0.0179(3) Uani 1 1 d . . .
H4A H 0.0387 0.6258 -0.0811 0.022 Uiso 1 1 calc R . .
C5 C 0.04980(19) 0.67215(13) 0.06206(12) 0.0146(3) Uani 1 1 d . . .
C6 C 0.20744(19) 0.62565(14) 0.06014(12) 0.0163(3) Uani 1 1 d . . .
C7 C 0.3138(2) 0.55975(18) -0.02838(14) 0.0254(4) Uani 1 1 d D . .
C9 C 0.4426(2) 0.69476(16) 0.41832(13) 0.0203(3) Uani 1 1 d . . .
H9A H 0.4452 0.6500 0.4822 0.024 Uiso 1 1 calc R . .
H9B H 0.4917 0.7622 0.4201 0.024 Uiso 1 1 calc R . .
C10 C 0.27946(19) 0.73189(13) 0.41084(12) 0.0151(3) Uani 1 1 d . . .
C8 C 0.38093(19) 0.63885(14) 0.25450(13) 0.0160(3) Uani 1 1 d . . .
Fe2 Fe 0.62737(3) 0.12510(2) 0.19268(2) 0.02277(8) Uani 1 1 d . . .
Cl1 Cl 0.50226(5) 0.19971(4) 0.07908(4) 0.02699(11) Uani 1 1 d . . .
Cl2 Cl 0.51946(6) -0.01110(5) 0.28376(4) 0.03474(13) Uani 1 1 d . . .
Cl3 Cl 0.64595(8) 0.25901(6) 0.29509(5) 0.04938(16) Uani 1 1 d . . .
Cl4 Cl 0.85059(5) 0.05244(5) 0.09984(4) 0.03069(11) Uani 1 1 d . . .
H7A H 0.4158(17) 0.577(2) -0.036(2) 0.057(9) Uiso 1 1 d D . .
H7B H 0.317(3) 0.4774(11) -0.016(3) 0.082(12) Uiso 1 1 d D . .
H7C H 0.284(4) 0.579(3) -0.0934(18) 0.110(16) Uiso 1 1 d D . .


_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 N6 1.9041(13) . ?
Fe1 N2 1.9076(14) . ?
Fe1 N4 1.9301(14) . ?
Fe1 N8 1.9356(14) . ?
Fe1 N5 1.9539(14) . ?
Fe1 N1 1.9545(14) . ?
S5 C18 1.7447(16) . ?
S5 C20 1.8124(19) . ?
S8 C8 1.7446(17) . ?
S8 C9 1.8132(18) . ?
O1 C10 1.216(2) . ?
O2 C19 1.211(2) . ?
N1 C1 1.338(2) . ?
N1 C5 1.369(2) . ?
N2 C6 1.298(2) . ?
N2 N3 1.387(2) . ?
N4 C10 1.370(2) . ?
N4 C8 1.375(2) . ?
N8 C18 1.366(2) . ?
N8 C19 1.379(2) . ?
N6 C16 1.301(2) . ?
N6 N7 1.3900(18) . ?
N5 C11 1.338(2) . ?
N5 C15 1.365(2) . ?
N3 C8 1.305(2) . ?
N7 C18 1.310(2) . ?
C11 C12 1.389(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.463(2) . ?
C16 C17 1.487(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C19 1.526(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 C2 1.388(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(2) . ?
C3 H3B 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.464(2) . ?
C6 C7 1.486(2) . ?
C7 H7A 0.981(9) . ?
C7 H7B 0.984(9) . ?
C7 H7C 0.980(9) . ?
C9 C10 1.527(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Fe2 Cl4 2.1791(6) . ?
Fe2 Cl3 2.1925(6) . ?
Fe2 Cl1 2.2018(5) . ?
Fe2 Cl2 2.2107(6) . ?

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
N6 Fe1 N2 177.28(6) . . ?
N6 Fe1 N4 99.55(6) . . ?
N2 Fe1 N4 79.99(6) . . ?
N6 Fe1 N8 80.28(6) . . ?
N2 Fe1 N8 97.09(6) . . ?
N4 Fe1 N8 96.66(6) . . ?
N6 Fe1 N5 80.56(6) . . ?
N2 Fe1 N5 102.11(6) . . ?
N4 Fe1 N5 89.83(6) . . ?
N8 Fe1 N5 160.54(6) . . ?
N6 Fe1 N1 99.82(6) . . ?
N2 Fe1 N1 80.85(6) . . ?
N4 Fe1 N1 160.23(6) . . ?
N8 Fe1 N1 90.47(6) . . ?
N5 Fe1 N1 89.46(6) . . ?
C18 S5 C20 90.50(8) . . ?
C8 S8 C9 90.59(8) . . ?
C1 N1 C5 119.44(14) . . ?
C1 N1 Fe1 127.02(11) . . ?
C5 N1 Fe1 113.45(11) . . ?
C6 N2 N3 120.98(14) . . ?
C6 N2 Fe1 119.58(12) . . ?
N3 N2 Fe1 119.29(10) . . ?
C10 N4 C8 114.04(14) . . ?
C10 N4 Fe1 135.49(12) . . ?
C8 N4 Fe1 110.41(11) . . ?
C18 N8 C19 113.70(14) . . ?
C18 N8 Fe1 109.98(11) . . ?
C19 N8 Fe1 136.31(12) . . ?
C16 N6 N7 120.76(13) . . ?
C16 N6 Fe1 120.02(11) . . ?
N7 N6 Fe1 119.22(10) . . ?
C11 N5 C15 119.51(14) . . ?
C11 N5 Fe1 126.53(11) . . ?
C15 N5 Fe1 113.84(11) . . ?
C8 N3 N2 106.91(13) . . ?
C18 N7 N6 106.57(13) . . ?
N5 C11 C12 121.61(16) . . ?
N5 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C13 C12 C11 119.34(16) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 119.56(16) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 118.54(16) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
N5 C15 C14 121.39(15) . . ?
N5 C15 C16 114.11(14) . . ?
C14 C15 C16 124.49(15) . . ?
N6 C16 C15 111.29(14) . . ?
N6 C16 C17 124.61(15) . . ?
C15 C16 C17 124.10(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 N8 123.87(15) . . ?
N7 C18 S5 120.56(13) . . ?
N8 C18 S5 115.57(12) . . ?
C19 C20 S5 107.16(12) . . ?
C19 C20 H20A 110.3 . . ?
S5 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
S5 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
O2 C19 N8 125.33(16) . . ?
O2 C19 C20 121.93(15) . . ?
N8 C19 C20 112.74(15) . . ?
N1 C1 C2 121.99(15) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 119.01(16) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.36(16) . . ?
C2 C3 H3B 120.3 . . ?
C4 C3 H3B 120.3 . . ?
C5 C4 C3 119.23(15) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 120.94(15) . . ?
N1 C5 C6 114.25(14) . . ?
C4 C5 C6 124.81(15) . . ?
N2 C6 C5 111.60(14) . . ?
N2 C6 C7 124.72(16) . . ?
C5 C6 C7 123.63(15) . . ?
C6 C7 H7A 109.3(17) . . ?
C6 C7 H7B 110(2) . . ?
H7A C7 H7B 108.0(13) . . ?
C6 C7 H7C 111(2) . . ?
H7A C7 H7C 108.8(13) . . ?
H7B C7 H7C 108.9(14) . . ?
C10 C9 S8 107.03(11) . . ?
C10 C9 H9A 110.3 . . ?
S8 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
S8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
O1 C10 N4 124.47(16) . . ?
O1 C10 C9 122.59(15) . . ?
N4 C10 C9 112.94(14) . . ?
N3 C8 N4 123.16(15) . . ?
N3 C8 S8 121.97(13) . . ?
N4 C8 S8 114.87(12) . . ?
Cl4 Fe2 Cl3 110.26(3) . . ?
Cl4 Fe2 Cl1 104.74(2) . . ?
Cl3 Fe2 Cl1 109.86(3) . . ?
Cl4 Fe2 Cl2 109.51(2) . . ?
Cl3 Fe2 Cl2 110.65(3) . . ?
Cl1 Fe2 Cl2 111.66(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Fe1 N1 C1 3.61(14) . . . . ?
N2 Fe1 N1 C1 -179.06(14) . . . . ?
N4 Fe1 N1 C1 -164.69(15) . . . . ?
N8 Fe1 N1 C1 83.83(14) . . . . ?
N5 Fe1 N1 C1 -76.70(14) . . . . ?
N6 Fe1 N1 C5 -172.95(11) . . . . ?
N2 Fe1 N1 C5 4.38(11) . . . . ?
N4 Fe1 N1 C5 18.7(2) . . . . ?
N8 Fe1 N1 C5 -92.73(11) . . . . ?
N5 Fe1 N1 C5 106.74(11) . . . . ?
N6 Fe1 N2 C6 99.5(12) . . . . ?
N4 Fe1 N2 C6 180.00(14) . . . . ?
N8 Fe1 N2 C6 84.44(13) . . . . ?
N5 Fe1 N2 C6 -92.35(13) . . . . ?
N1 Fe1 N2 C6 -4.89(13) . . . . ?
N6 Fe1 N2 N3 -76.0(13) . . . . ?
N4 Fe1 N2 N3 4.47(12) . . . . ?
N8 Fe1 N2 N3 -91.08(12) . . . . ?
N5 Fe1 N2 N3 92.13(12) . . . . ?
N1 Fe1 N2 N3 179.58(13) . . . . ?
N6 Fe1 N4 C10 -9.83(16) . . . . ?
N2 Fe1 N4 C10 172.89(16) . . . . ?
N8 Fe1 N4 C10 -91.05(16) . . . . ?
N5 Fe1 N4 C10 70.56(16) . . . . ?
N1 Fe1 N4 C10 158.48(16) . . . . ?
N6 Fe1 N4 C8 173.16(11) . . . . ?
N2 Fe1 N4 C8 -4.11(11) . . . . ?
N8 Fe1 N4 C8 91.94(11) . . . . ?
N5 Fe1 N4 C8 -106.44(11) . . . . ?
N1 Fe1 N4 C8 -18.5(2) . . . . ?
N6 Fe1 N8 C18 -2.38(11) . . . . ?
N2 Fe1 N8 C18 176.90(11) . . . . ?
N4 Fe1 N8 C18 96.21(11) . . . . ?
N5 Fe1 N8 C18 -12.6(2) . . . . ?
N1 Fe1 N8 C18 -102.26(11) . . . . ?
N6 Fe1 N8 C19 176.38(17) . . . . ?
N2 Fe1 N8 C19 -4.34(17) . . . . ?
N4 Fe1 N8 C19 -85.03(17) . . . . ?
N5 Fe1 N8 C19 166.21(16) . . . . ?
N1 Fe1 N8 C19 76.50(17) . . . . ?
N2 Fe1 N6 C16 166.6(12) . . . . ?
N4 Fe1 N6 C16 86.58(13) . . . . ?
N8 Fe1 N6 C16 -178.22(14) . . . . ?
N5 Fe1 N6 C16 -1.64(13) . . . . ?
N1 Fe1 N6 C16 -89.43(13) . . . . ?
N2 Fe1 N6 N7 -12.8(13) . . . . ?
N4 Fe1 N6 N7 -92.83(12) . . . . ?
N8 Fe1 N6 N7 2.37(11) . . . . ?
N5 Fe1 N6 N7 178.95(12) . . . . ?
N1 Fe1 N6 N7 91.16(12) . . . . ?
N6 Fe1 N5 C11 179.61(14) . . . . ?
N2 Fe1 N5 C11 0.18(15) . . . . ?
N4 Fe1 N5 C11 79.90(14) . . . . ?
N8 Fe1 N5 C11 -170.23(15) . . . . ?
N1 Fe1 N5 C11 -80.35(14) . . . . ?
N6 Fe1 N5 C15 3.58(11) . . . . ?
N2 Fe1 N5 C15 -175.85(11) . . . . ?
N4 Fe1 N5 C15 -96.12(11) . . . . ?
N8 Fe1 N5 C15 13.8(2) . . . . ?
N1 Fe1 N5 C15 103.63(11) . . . . ?
C6 N2 N3 C8 -178.93(15) . . . . ?
Fe1 N2 N3 C8 -3.47(18) . . . . ?
C16 N6 N7 C18 178.96(15) . . . . ?
Fe1 N6 N7 C18 -1.64(17) . . . . ?
C15 N5 C11 C12 1.9(2) . . . . ?
Fe1 N5 C11 C12 -173.92(13) . . . . ?
N5 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C11 N5 C15 C14 -2.0(2) . . . . ?
Fe1 N5 C15 C14 174.32(13) . . . . ?
C11 N5 C15 C16 178.78(14) . . . . ?
Fe1 N5 C15 C16 -4.89(17) . . . . ?
C13 C14 C15 N5 0.4(3) . . . . ?
C13 C14 C15 C16 179.48(16) . . . . ?
N7 N6 C16 C15 178.85(13) . . . . ?
Fe1 N6 C16 C15 -0.55(19) . . . . ?
N7 N6 C16 C17 -0.8(2) . . . . ?
Fe1 N6 C16 C17 179.83(13) . . . . ?
N5 C15 C16 N6 3.6(2) . . . . ?
C14 C15 C16 N6 -175.61(15) . . . . ?
N5 C15 C16 C17 -176.81(15) . . . . ?
C14 C15 C16 C17 4.0(3) . . . . ?
N6 N7 C18 N8 -0.7(2) . . . . ?
N6 N7 C18 S5 -179.77(11) . . . . ?
C19 N8 C18 N7 -176.59(16) . . . . ?
Fe1 N8 C18 N7 2.5(2) . . . . ?
C19 N8 C18 S5 2.56(19) . . . . ?
Fe1 N8 C18 S5 -178.38(8) . . . . ?
C20 S5 C18 N7 -179.76(15) . . . . ?
C20 S5 C18 N8 1.06(14) . . . . ?
C18 S5 C20 C19 -3.88(13) . . . . ?
C18 N8 C19 O2 174.05(18) . . . . ?
Fe1 N8 C19 O2 -4.7(3) . . . . ?
C18 N8 C19 C20 -5.7(2) . . . . ?
Fe1 N8 C19 C20 175.59(13) . . . . ?
S5 C20 C19 O2 -173.61(15) . . . . ?
S5 C20 C19 N8 6.13(19) . . . . ?
C5 N1 C1 C2 1.4(2) . . . . ?
Fe1 N1 C1 C2 -175.00(13) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C1 N1 C5 C4 -1.1(2) . . . . ?
Fe1 N1 C5 C4 175.74(12) . . . . ?
C1 N1 C5 C6 179.62(14) . . . . ?
Fe1 N1 C5 C6 -3.54(17) . . . . ?
C3 C4 C5 N1 -0.1(2) . . . . ?
C3 C4 C5 C6 179.08(16) . . . . ?
N3 N2 C6 C5 179.57(14) . . . . ?
Fe1 N2 C6 C5 4.13(19) . . . . ?
N3 N2 C6 C7 2.0(3) . . . . ?
Fe1 N2 C6 C7 -173.48(14) . . . . ?
N1 C5 C6 N2 -0.2(2) . . . . ?
C4 C5 C6 N2 -179.43(16) . . . . ?
N1 C5 C6 C7 177.45(16) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C8 S8 C9 C10 5.97(12) . . . . ?
C8 N4 C10 O1 179.30(15) . . . . ?
Fe1 N4 C10 O1 2.4(3) . . . . ?
C8 N4 C10 C9 -0.65(19) . . . . ?
Fe1 N4 C10 C9 -177.57(12) . . . . ?
S8 C9 C10 O1 175.82(13) . . . . ?
S8 C9 C10 N4 -4.23(17) . . . . ?
N2 N3 C8 N4 -0.4(2) . . . . ?
N2 N3 C8 S8 -179.94(11) . . . . ?
C10 N4 C8 N3 -173.84(15) . . . . ?
Fe1 N4 C8 N3 3.9(2) . . . . ?
C10 N4 C8 S8 5.69(18) . . . . ?
Fe1 N4 C8 S8 -176.61(8) . . . . ?
C9 S8 C8 N3 172.60(15) . . . . ?
C9 S8 C8 N4 -6.93(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.088
