# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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-Cl
_database_code_depnum_ccdc_archive 'CCDC 2141555'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Zhu'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            1-Cl
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C30 H36 Cl2 Fe N6 S4, 2(Cl O4), C0.75 H1.5 N0.25, C0.75 H1.5 N0.5'
_chemical_formula_sum            'C31.50 H39 Cl4 Fe N6.75 O8 S4'
_chemical_formula_weight         966.08
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z'
3 '-x, y, -z+1/2'
4 'x+1/2, -y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z'
7 'x, -y, z-1/2'
8 '-x-1/2, y, z-1/2'

_cell_length_a                   19.0094(9)
_cell_length_b                   11.1022(6)
_cell_length_c                   20.9788(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4427.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.296
_cell_measurement_theta_min      2.336
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8695.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1989
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28427
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3771
_reflns_number_total             5075
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1172P)²+15.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2254
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C17
 1.46 with sigma of 0.01
 C19-N5
 2.59 with sigma of 0.01
 C18-C19
 1.46 with sigma of 0.01
 N5-C18
 1.13 with sigma of 0.01
 C16-N4
 1.13 with sigma of 0.01
 C17-N4
 2.59 with sigma of 0.01
 C13-C15B \\sim C13-C15A \\sim C13-C14A
 with sigma of 0.01
 C13-C12A \\sim C13-C12B
 with sigma of 0.01
 C12A-S2A \\sim C12B-S2B
 with sigma of 0.01
 C11-S2A \\sim C11-S2B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C18) = Uanis(C19) = Uanis(N5)
Uanis(S2B) = Uanis(C12B) = Uanis(C15B) = Uanis(C14B)
Uanis(S2A) = Uanis(C12A) = Uanis(C15A) = Uanis(C14A)
Uanis(C17) = Uanis(C16) = Uanis(N4)
4. Others
 Sof(S2B)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(S2A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed Sof: N4(0.125) C16(0.125) C17(0.25) H17A(0.25) H17B(0.25) H17C(0.25)
 C18(0.125) N5(0.25) C19(0.25) H19A(0.25) H19B(0.25) H19C(0.25)
5.a Riding coordinates:
 C17(H17A,H17B,H17C)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12A(H12A,H12B), C12B(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.7500 0.5000 0.44437(4) 0.0231(2) Uani 1 2 d S . .
Cl1 Cl 0.55108(7) 0.02041(14) 0.42607(7) 0.0506(4) Uani 1 1 d . . .
S1 S 0.80251(7) 0.14573(10) 0.55388(6) 0.0369(3) Uani 1 1 d . . .
N1 N 0.79837(18) 0.3673(3) 0.51128(17) 0.0237(7) Uani 1 1 d . . .
N2 N 0.68562(19) 0.3491(3) 0.43972(17) 0.0261(8) Uani 1 1 d . . .
N3 N 0.6670(2) 0.5456(4) 0.37101(17) 0.0325(9) Uani 1 1 d . A .
C1 C 0.8607(2) 0.3659(4) 0.5552(2) 0.0270(9) Uani 1 1 d . . .
C2 C 0.9203(2) 0.4403(5) 0.5278(2) 0.0349(10) Uani 1 1 d . . .
H2A H 0.9317 0.4110 0.4849 0.052 Uiso 1 1 calc R . .
H2B H 0.9618 0.4330 0.5552 0.052 Uiso 1 1 calc R . .
H2C H 0.9059 0.5249 0.5254 0.052 Uiso 1 1 calc R . .
C3 C 0.8361(2) 0.4160(5) 0.6194(2) 0.0331(10) Uani 1 1 d . . .
H3A H 0.8196 0.4990 0.6137 0.050 Uiso 1 1 calc R . .
H3B H 0.8753 0.4150 0.6497 0.050 Uiso 1 1 calc R . .
H3C H 0.7976 0.3662 0.6358 0.050 Uiso 1 1 calc R . .
C4 C 0.8829(3) 0.2325(4) 0.5610(3) 0.0351(11) Uani 1 1 d . . .
H4A H 0.9057 0.2174 0.6026 0.042 Uiso 1 1 calc R . .
H4B H 0.9163 0.2108 0.5266 0.042 Uiso 1 1 calc R . .
C5 C 0.7663(2) 0.2660(4) 0.5114(2) 0.0261(9) Uani 1 1 d . . .
C6 C 0.7016(2) 0.2505(4) 0.4733(2) 0.0263(9) Uani 1 1 d . . .
C7 C 0.6629(2) 0.1448(4) 0.4693(2) 0.0321(10) Uani 1 1 d . . .
H7 H 0.6761 0.0746 0.4923 0.038 Uiso 1 1 calc R . .
C8 C 0.6035(2) 0.1463(5) 0.4299(2) 0.0368(11) Uani 1 1 d . . .
C9 C 0.5870(2) 0.2476(5) 0.3946(2) 0.0378(11) Uani 1 1 d . . .
H9 H 0.5472 0.2483 0.3671 0.045 Uiso 1 1 calc R . .
C10 C 0.6299(2) 0.3478(5) 0.4003(2) 0.0310(10) Uani 1 1 d . A .
C11 C 0.6218(2) 0.4600(5) 0.3645(2) 0.0364(11) Uani 1 1 d D . .
C13 C 0.6523(3) 0.6492(5) 0.3273(2) 0.0404(12) Uani 1 1 d D . .
S2A S 0.55400(19) 0.4662(4) 0.30880(17) 0.0498(9) Uani 0.683(10) 1 d PD A 1
C12A C 0.5728(4) 0.6305(8) 0.3077(4) 0.0498(9) Uani 0.683(10) 1 d PD A 1
H12A H 0.5643 0.6636 0.2646 0.060 Uiso 0.683(10) 1 calc PR A 1
H12B H 0.5416 0.6729 0.3381 0.060 Uiso 0.683(10) 1 calc PR A 1
C14A C 0.6969(4) 0.6378(11) 0.2689(4) 0.0498(9) Uani 0.683(10) 1 d PD A 1
H14A H 0.7466 0.6332 0.2813 0.075 Uiso 0.683(10) 1 calc PR A 1
H14B H 0.6896 0.7081 0.2414 0.075 Uiso 0.683(10) 1 calc PR A 1
H14C H 0.6838 0.5645 0.2457 0.075 Uiso 0.683(10) 1 calc PR A 1
C15A C 0.6671(5) 0.7681(7) 0.3596(4) 0.0498(9) Uani 0.683(10) 1 d PD A 1
H15A H 0.6445 0.7694 0.4016 0.075 Uiso 0.683(10) 1 calc PR A 1
H15B H 0.6486 0.8340 0.3335 0.075 Uiso 0.683(10) 1 calc PR A 1
H15C H 0.7180 0.7781 0.3648 0.075 Uiso 0.683(10) 1 calc PR A 1
S2B S 0.5484(3) 0.5103(8) 0.3200(3) 0.0389(17) Uani 0.317(10) 1 d PD A 2
C12B C 0.5979(6) 0.6176(13) 0.2727(5) 0.0389(17) Uani 0.317(10) 1 d PD A 2
H12C H 0.6205 0.5802 0.2351 0.047 Uiso 0.317(10) 1 calc PR A 2
H12D H 0.5694 0.6879 0.2595 0.047 Uiso 0.317(10) 1 calc PR A 2
C14B C 0.7132(8) 0.651(2) 0.2799(8) 0.0389(17) Uani 0.317(10) 1 d P A 2
H14D H 0.7571 0.6687 0.3026 0.058 Uiso 0.317(10) 1 calc PR A 2
H14E H 0.7047 0.7138 0.2478 0.058 Uiso 0.317(10) 1 calc PR A 2
H14F H 0.7168 0.5727 0.2589 0.058 Uiso 0.317(10) 1 calc PR A 2
C15B C 0.6315(9) 0.7550(13) 0.3659(7) 0.0389(17) Uani 0.317(10) 1 d PD A 2
H15D H 0.6735 0.7907 0.3855 0.058 Uiso 0.317(10) 1 calc PR A 2
H15E H 0.5987 0.7297 0.3993 0.058 Uiso 0.317(10) 1 calc PR A 2
H15F H 0.6087 0.8148 0.3384 0.058 Uiso 0.317(10) 1 calc PR A 2
Cl2 Cl 0.59040(6) 0.19631(11) 0.61557(6) 0.0378(3) Uani 1 1 d . . .
O1 O 0.5375(2) 0.2293(4) 0.5706(2) 0.0559(11) Uani 1 1 d . . .
O2 O 0.6122(2) 0.0753(3) 0.6028(2) 0.0541(11) Uani 1 1 d . . .
O3 O 0.5627(3) 0.2031(4) 0.6789(2) 0.0628(12) Uani 1 1 d . . .
O4 O 0.6491(2) 0.2761(4) 0.6096(2) 0.0597(12) Uani 1 1 d . . .
N4 N 0.7500 1.0000 0.3372(11) 0.072(5) Uani 0.25 2 d SPDU . .
C16 C 0.7500 1.0000 0.2829(11) 0.072(5) Uani 0.25 2 d SPDU . .
C17 C 0.7666(16) 0.979(3) 0.2154(11) 0.072(5) Uani 0.25 1 d PDU . .
H17A H 0.8021 0.9158 0.2115 0.108 Uiso 0.25 1 d PR . .
H17B H 0.7848 1.0540 0.1966 0.108 Uiso 0.25 1 d PR . .
H17C H 0.7237 0.9551 0.1929 0.108 Uiso 0.25 1 d PR . .
C18 C 0.5000 0.144(3) 0.2500 0.061(4) Uani 0.25 2 d SPDU . .
N5 N 0.4509(8) 0.089(2) 0.2601(10) 0.061(4) Uani 0.25 1 d PDU B -1
C19 C 0.5745(7) 0.172(3) 0.2355(12) 0.061(4) Uani 0.25 1 d PDU B -1
H19A H 0.5781 0.2038 0.1920 0.091 Uiso 0.25 1 calc PR B -1
H19B H 0.6027 0.0985 0.2391 0.091 Uiso 0.25 1 calc PR B -1
H19C H 0.5919 0.2323 0.2657 0.091 Uiso 0.25 1 calc PR B -1


_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 N1 2.233(3) 2_665 ?
Fe1 N1 2.233(3) . ?
Fe1 N2 2.077(4) . ?
Fe1 N2 2.077(4) 2_665 ?
Fe1 N3 2.261(4) 2_665 ?
Fe1 N3 2.261(4) . ?
Cl1 C8 1.719(5) . ?
S1 C4 1.813(5) . ?
S1 C5 1.746(4) . ?
N1 C1 1.502(5) . ?
N1 C5 1.279(5) . ?
N2 C6 1.337(6) . ?
N2 C10 1.344(5) . ?
N3 C11 1.288(7) . ?
N3 C13 1.498(6) . ?
C1 C2 1.515(6) . ?
C1 C3 1.530(6) . ?
C1 C4 1.544(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.478(6) . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(7) . ?
C8 C9 1.383(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 C11 1.462(7) . ?
C11 S2A 1.742(5) . ?
C11 S2B 1.770(7) . ?
C13 C12A 1.579(9) . ?
C13 C14A 1.496(8) . ?
C13 C15A 1.511(8) . ?
C13 C12B 1.582(10) . ?
C13 C14B 1.526(19) . ?
C13 C15B 1.480(10) . ?
S2A C12A 1.860(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
S2B C12B 1.814(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Cl2 O1 1.427(4) . ?
Cl2 O2 1.432(4) . ?
Cl2 O3 1.430(4) . ?
Cl2 O4 1.431(4) . ?
N4 C16 1.138(8) . ?
C16 C17 1.470(8) . ?
C16 C17 1.470(8) 2_675 ?
C17 C17 0.78(6) 2_675 ?
C17 H17A 0.9801 . ?
C17 H17B 0.9799 . ?
C17 H17C 0.9801 . ?
C18 N5 1.133(9) 3_655 ?
C18 N5 1.133(9) . ?
C18 C19 1.481(8) . ?
C18 C19 1.481(8) 3_655 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N1 Fe1 N1 102.09(18) 2_665 . ?
N1 Fe1 N3 149.63(14) . . ?
N1 Fe1 N3 89.60(13) 2_665 . ?
N1 Fe1 N3 149.63(14) 2_665 2_665 ?
N1 Fe1 N3 89.60(13) . 2_665 ?
N2 Fe1 N1 108.59(13) 2_665 . ?
N2 Fe1 N1 108.59(13) . 2_665 ?
N2 Fe1 N1 74.94(13) 2_665 2_665 ?
N2 Fe1 N1 74.94(13) . . ?
N2 Fe1 N2 174.6(2) . 2_665 ?
N2 Fe1 N3 74.77(15) 2_665 2_665 ?
N2 Fe1 N3 101.46(15) 2_665 . ?
N2 Fe1 N3 74.77(15) . . ?
N2 Fe1 N3 101.46(15) . 2_665 ?
N3 Fe1 N3 94.2(2) . 2_665 ?
C5 S1 C4 88.1(2) . . ?
C1 N1 Fe1 135.9(3) . . ?
C5 N1 Fe1 112.7(3) . . ?
C5 N1 C1 111.4(3) . . ?
C6 N2 Fe1 120.1(3) . . ?
C6 N2 C10 119.6(4) . . ?
C10 N2 Fe1 120.1(3) . . ?
C11 N3 Fe1 111.9(3) . . ?
C11 N3 C13 112.2(4) . . ?
C13 N3 Fe1 136.0(3) . . ?
N1 C1 C2 110.6(4) . . ?
N1 C1 C3 107.1(3) . . ?
N1 C1 C4 105.9(3) . . ?
C2 C1 C3 111.4(4) . . ?
C2 C1 C4 110.4(4) . . ?
C3 C1 C4 111.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 110.6 . . ?
S1 C4 H4B 110.6 . . ?
C1 C4 S1 105.9(3) . . ?
C1 C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 S1 119.1(3) . . ?
N1 C5 C6 119.8(4) . . ?
C6 C5 S1 121.0(3) . . ?
N2 C6 C5 112.3(4) . . ?
N2 C6 C7 122.7(4) . . ?
C7 C6 C5 124.9(4) . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.9(4) . . ?
C8 C7 H7 121.6 . . ?
C7 C8 Cl1 119.0(4) . . ?
C9 C8 Cl1 120.2(4) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 121.8(5) . . ?
N2 C10 C11 112.9(4) . . ?
C9 C10 C11 125.3(4) . . ?
N3 C11 C10 120.3(4) . . ?
N3 C11 S2A 122.4(4) . . ?
N3 C11 S2B 110.4(5) . . ?
C10 C11 S2A 117.1(4) . . ?
C10 C11 S2B 128.5(5) . . ?
S2A C11 S2B 18.1(2) . . ?
N3 C13 C12A 103.7(5) . . ?
N3 C13 C15A 111.2(4) . . ?
N3 C13 C12B 113.3(6) . . ?
N3 C13 C14B 105.6(8) . . ?
C12A C13 C12B 32.6(6) . . ?
C14A C13 N3 109.3(5) . . ?
C14A C13 C12A 108.6(5) . . ?
C14A C13 C15A 109.6(7) . . ?
C14A C13 C12B 76.1(6) . . ?
C14A C13 C14B 15.7(7) . . ?
C15A C13 C12A 114.2(6) . . ?
C15A C13 C12B 129.9(7) . . ?
C15A C13 C14B 97.9(10) . . ?
C14B C13 C12A 124.0(7) . . ?
C14B C13 C12B 91.6(8) . . ?
C15B C13 N3 108.9(7) . . ?
C15B C13 C12A 89.5(8) . . ?
C15B C13 C14A 131.8(10) . . ?
C15B C13 C15A 27.2(7) . . ?
C15B C13 C12B 113.5(9) . . ?
C15B C13 C14B 123.1(12) . . ?
C11 S2A C12A 84.5(3) . . ?
C13 C12A S2A 108.0(5) . . ?
C13 C12A H12A 110.1 . . ?
C13 C12A H12B 110.1 . . ?
S2A C12A H12A 110.1 . . ?
S2A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
C11 S2B C12B 95.0(5) . . ?
C13 C12B S2B 95.1(6) . . ?
C13 C12B H12C 112.7 . . ?
C13 C12B H12D 112.7 . . ?
S2B C12B H12C 112.7 . . ?
S2B C12B H12D 112.7 . . ?
H12C C12B H12D 110.2 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O1 Cl2 O2 108.8(3) . . ?
O1 Cl2 O3 110.0(3) . . ?
O1 Cl2 O4 109.4(3) . . ?
O3 Cl2 O2 109.2(3) . . ?
O3 Cl2 O4 109.6(3) . . ?
O4 Cl2 O2 109.8(3) . . ?
N4 C16 C17 164.6(11) . . ?
N4 C16 C17 164.6(11) . 2_675 ?
C17 C16 C17 31(2) . 2_675 ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.2 . . ?
C17 C17 C16 74.6(11) 2_675 . ?
C17 C17 H17A 168.5 2_675 . ?
C17 C17 H17B 78.0 2_675 . ?
C17 C17 H17C 59.1 2_675 . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 N5 115(3) . 3_655 ?
N5 C18 C19 44.5(15) 3_655 . ?
N5 C18 C19 44.5(15) . 3_655 ?
N5 C18 C19 160(3) . . ?
N5 C18 C19 160(3) 3_655 3_655 ?
C19 C18 C19 156(3) 3_655 . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?

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
Fe1 N1 C1 C2 -33.6(6) . . . . ?
Fe1 N1 C1 C3 87.9(5) . . . . ?
Fe1 N1 C1 C4 -153.2(3) . . . . ?
Fe1 N1 C5 S1 172.7(2) . . . . ?
Fe1 N1 C5 C6 -4.1(5) . . . . ?
Fe1 N2 C6 C5 0.7(5) . . . . ?
Fe1 N2 C6 C7 -176.2(3) . . . . ?
Fe1 N2 C10 C9 178.1(3) . . . . ?
Fe1 N2 C10 C11 -0.4(5) . . . . ?
Fe1 N3 C11 C10 -2.8(6) . . . . ?
Fe1 N3 C11 S2A -176.9(3) . . . . ?
Fe1 N3 C11 S2B 167.8(3) . . . . ?
Fe1 N3 C13 C12A -162.6(4) . . . . ?
Fe1 N3 C13 C14A 81.7(6) . . . . ?
Fe1 N3 C13 C15A -39.4(7) . . . . ?
Fe1 N3 C13 C12B 164.4(6) . . . . ?
Fe1 N3 C13 C14B 65.7(9) . . . . ?
Fe1 N3 C13 C15B -68.4(9) . . . . ?
Cl1 C8 C9 C10 178.6(4) . . . . ?
S1 C5 C6 N2 -174.3(3) . . . . ?
S1 C5 C6 C7 2.6(6) . . . . ?
N1 Fe1 N1 C1 -72.6(4) 2_665 . . . ?
N1 Fe1 N1 C5 109.5(3) 2_665 . . . ?
N1 Fe1 N2 C6 -100.0(3) 2_665 . . . ?
N1 Fe1 N2 C6 -2.1(3) . . . . ?
N1 Fe1 N2 C10 -178.4(4) . . . . ?
N1 Fe1 N2 C10 83.6(3) 2_665 . . . ?
N1 Fe1 N3 C11 6.1(5) . . . . ?
N1 Fe1 N3 C11 -107.6(3) 2_665 . . . ?
N1 Fe1 N3 C13 73.8(4) 2_665 . . . ?
N1 Fe1 N3 C13 -172.5(3) . . . . ?
N1 C1 C4 S1 -32.0(4) . . . . ?
N1 C5 C6 N2 2.5(6) . . . . ?
N1 C5 C6 C7 179.4(4) . . . . ?
N2 Fe1 N1 C1 5.4(4) 2_665 . . . ?
N2 Fe1 N1 C1 -178.8(4) . . . . ?
N2 Fe1 N1 C5 -172.5(3) 2_665 . . . ?
N2 Fe1 N1 C5 3.3(3) . . . . ?
N2 Fe1 N2 C6 129.6(3) 2_665 . . . ?
N2 Fe1 N2 C10 -46.8(3) 2_665 . . . ?
N2 Fe1 N3 C11 1.8(3) . . . . ?
N2 Fe1 N3 C11 177.9(3) 2_665 . . . ?
N2 Fe1 N3 C13 -0.7(4) 2_665 . . . ?
N2 Fe1 N3 C13 -176.8(4) . . . . ?
N2 C6 C7 C8 -2.4(7) . . . . ?
N2 C10 C11 N3 2.3(6) . . . . ?
N2 C10 C11 S2A 176.7(4) . . . . ?
N2 C10 C11 S2B -166.4(5) . . . . ?
N3 Fe1 N1 C1 79.2(4) 2_665 . . . ?
N3 Fe1 N1 C1 176.9(3) . . . . ?
N3 Fe1 N1 C5 -1.1(5) . . . . ?
N3 Fe1 N1 C5 -98.7(3) 2_665 . . . ?
N3 Fe1 N2 C6 175.7(4) . . . . ?
N3 Fe1 N2 C6 84.4(3) 2_665 . . . ?
N3 Fe1 N2 C10 -92.0(3) 2_665 . . . ?
N3 Fe1 N2 C10 -0.7(3) . . . . ?
N3 Fe1 N3 C11 102.6(4) 2_665 . . . ?
N3 Fe1 N3 C13 -76.0(4) 2_665 . . . ?
N3 C11 S2A C12A -18.1(5) . . . . ?
N3 C11 S2B C12B 30.7(7) . . . . ?
N3 C13 C12A S2A -30.2(6) . . . . ?
N3 C13 C12B S2B 31.8(9) . . . . ?
C1 N1 C5 S1 -5.7(5) . . . . ?
C1 N1 C5 C6 177.4(4) . . . . ?
C2 C1 C4 S1 -151.7(3) . . . . ?
C3 C1 C4 S1 84.1(4) . . . . ?
C4 S1 C5 N1 -12.5(4) . . . . ?
C4 S1 C5 C6 164.4(4) . . . . ?
C5 S1 C4 C1 24.9(3) . . . . ?
C5 N1 C1 C2 144.3(4) . . . . ?
C5 N1 C1 C3 -94.1(4) . . . . ?
C5 N1 C1 C4 24.8(5) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C6 N2 C10 C9 1.7(7) . . . . ?
C6 N2 C10 C11 -176.8(4) . . . . ?
C6 C7 C8 Cl1 -176.9(3) . . . . ?
C6 C7 C8 C9 3.0(7) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 N2 -1.1(7) . . . . ?
C8 C9 C10 C11 177.2(4) . . . . ?
C9 C10 C11 N3 -176.2(5) . . . . ?
C9 C10 C11 S2A -1.7(7) . . . . ?
C9 C10 C11 S2B 15.2(8) . . . . ?
C10 N2 C6 C5 177.1(4) . . . . ?
C10 N2 C6 C7 0.2(7) . . . . ?
C10 C11 S2A C12A 167.6(5) . . . . ?
C10 C11 S2B C12B -159.8(7) . . . . ?
C11 N3 C13 C12A 18.8(6) . . . . ?
C11 N3 C13 C14A -96.9(6) . . . . ?
C11 N3 C13 C15A 142.0(6) . . . . ?
C11 N3 C13 C12B -14.2(8) . . . . ?
C11 N3 C13 C14B -112.9(9) . . . . ?
C11 N3 C13 C15B 113.0(9) . . . . ?
C11 S2A C12A C13 26.4(5) . . . . ?
C11 S2B C12B C13 -32.7(8) . . . . ?
C13 N3 C11 C10 176.2(4) . . . . ?
C13 N3 C11 S2A 2.0(6) . . . . ?
C13 N3 C11 S2B -13.3(5) . . . . ?
S2A C11 S2B C12B -103.6(12) . . . . ?
C12A C13 C12B S2B -47.0(6) . . . . ?
C14A C13 C12A S2A 85.9(7) . . . . ?
C14A C13 C12B S2B 137.1(9) . . . . ?
C15A C13 C12A S2A -151.3(6) . . . . ?
C15A C13 C12B S2B -118.8(9) . . . . ?
S2B C11 S2A C12A 34.5(10) . . . . ?
C12B C13 C12A S2A 81.7(10) . . . . ?
C14B C13 C12A S2A 89.6(12) . . . . ?
C14B C13 C12B S2B 139.5(11) . . . . ?
C15B C13 C12A S2A -139.6(8) . . . . ?
C15B C13 C12B S2B -93.0(11) . . . . ?
N4 C16 C17 C17 180.00(3) . . . 2_675 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and ether'
_chemical_compound_source        none
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4-OMe
_database_code_depnum_ccdc_archive 'CCDC 2141558'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Zhu'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_name_common            4-OMe
_chemical_name_systematic        4-OMe
_chemical_formula_moiety         'C32 H42 Fe N6 O2 S4, 2(Cl O4)'
_chemical_formula_sum            'C32 H42 Cl2 Fe N6 O10 S4'
_chemical_formula_weight         925.71
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.9867(6)
_cell_length_b                   18.5365(14)
_cell_length_c                   21.3125(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.538(2)
_cell_angle_gamma                90.00
_cell_volume                     3941.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.397
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7397
_reflns_number_total             8962
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+3.4275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0910
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8B) \\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8B) = Uanis(O9B) = Uanis(O10B)
Uanis(O8A) = Uanis(O9A) = Uanis(O10A)
3. Others
 Sof(O8B)=Sof(O9B)=Sof(O10B)=1-FVAR(1)
 Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C13(H13A,H13B), C20(H20A,H20B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C23(H23), C26(H26)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.30890(3) 0.299436(16) 0.325339(13) 0.01717(8) Uani 1 1 d . . .
S1 S 0.20851(5) 0.07216(3) 0.40769(3) 0.02710(13) Uani 1 1 d . . .
S2 S 0.62267(5) 0.43270(3) 0.44503(2) 0.02254(11) Uani 1 1 d . . .
S3 S -0.08817(6) 0.42404(4) 0.35739(3) 0.03676(16) Uani 1 1 d . . .
S4 S 0.39098(5) 0.24578(3) 0.11686(2) 0.02551(12) Uani 1 1 d . . .
O1 O 0.64579(14) 0.16738(8) 0.54670(7) 0.0224(3) Uani 1 1 d . . .
O2 O -0.06678(15) 0.40863(9) 0.10722(7) 0.0268(3) Uani 1 1 d . . .
N1 N 0.21554(16) 0.19076(9) 0.34111(8) 0.0193(3) Uani 1 1 d . . .
N2 N 0.41811(16) 0.25446(9) 0.40115(7) 0.0168(3) Uani 1 1 d . . .
N3 N 0.45602(17) 0.38399(9) 0.35646(8) 0.0191(3) Uani 1 1 d . . .
N4 N 0.14255(17) 0.35850(9) 0.36952(8) 0.0203(4) Uani 1 1 d . . .
N5 N 0.18557(16) 0.33695(9) 0.25079(8) 0.0181(3) Uani 1 1 d . . .
N6 N 0.40989(16) 0.26579(9) 0.23824(8) 0.0185(3) Uani 1 1 d . . .
C1 C 0.1567(2) 0.11088(13) 0.25313(11) 0.0305(5) Uani 1 1 d . . .
H1A H 0.1913 0.1471 0.2245 0.046 Uiso 1 1 calc R . .
H1B H 0.0846 0.0835 0.2314 0.046 Uiso 1 1 calc R . .
H1C H 0.2292 0.0779 0.2666 0.046 Uiso 1 1 calc R . .
C2 C -0.0159(2) 0.19689(13) 0.29230(12) 0.0302(5) Uani 1 1 d . . .
H2A H -0.0367 0.2274 0.3281 0.045 Uiso 1 1 calc R . .
H2B H -0.0940 0.1671 0.2803 0.045 Uiso 1 1 calc R . .
H2C H 0.0070 0.2274 0.2568 0.045 Uiso 1 1 calc R . .
C3 C 0.1024(2) 0.14834(12) 0.31041(10) 0.0226(4) Uani 1 1 d . . .
C4 C 0.0591(2) 0.09294(13) 0.35939(11) 0.0280(5) Uani 1 1 d . . .
H4A H 0.0235 0.0488 0.3384 0.034 Uiso 1 1 calc R . .
H4B H -0.0113 0.1135 0.3854 0.034 Uiso 1 1 calc R . .
C5 C 0.27351(19) 0.15554(11) 0.38637(9) 0.0184(4) Uani 1 1 d . . .
C6 C 0.39040(19) 0.18799(11) 0.42132(9) 0.0167(4) Uani 1 1 d . . .
C7 C 0.46082(19) 0.15511(11) 0.47042(9) 0.0186(4) Uani 1 1 d . . .
H7 H 0.4374 0.1083 0.4844 0.022 Uiso 1 1 calc R . .
C8 C 0.56831(19) 0.19315(11) 0.49909(9) 0.0184(4) Uani 1 1 d . . .
C9 C 0.6135(2) 0.09694(12) 0.57018(11) 0.0269(5) Uani 1 1 d . . .
H9A H 0.6186 0.0614 0.5363 0.040 Uiso 1 1 calc R . .
H9B H 0.5225 0.0974 0.5856 0.040 Uiso 1 1 calc R . .
H9C H 0.6773 0.0840 0.6046 0.040 Uiso 1 1 calc R . .
C10 C 0.59629(19) 0.26345(11) 0.47931(9) 0.0185(4) Uani 1 1 d . . .
H10 H 0.6672 0.2906 0.4989 0.022 Uiso 1 1 calc R . .
C11 C 0.51783(19) 0.29197(11) 0.43070(9) 0.0164(4) Uani 1 1 d . . .
C12 C 0.52671(19) 0.36653(11) 0.40585(9) 0.0180(4) Uani 1 1 d . . .
C13 C 0.5529(3) 0.50017(12) 0.39138(11) 0.0310(5) Uani 1 1 d . . .
H13A H 0.4915 0.5323 0.4135 0.037 Uiso 1 1 calc R . .
H13B H 0.6255 0.5299 0.3747 0.037 Uiso 1 1 calc R . .
C14 C 0.4753(2) 0.46039(11) 0.33683(10) 0.0221(4) Uani 1 1 d . . .
C15 C 0.5548(2) 0.45972(13) 0.27736(11) 0.0294(5) Uani 1 1 d . . .
H15A H 0.6433 0.4385 0.2867 0.044 Uiso 1 1 calc R . .
H15B H 0.5654 0.5092 0.2622 0.044 Uiso 1 1 calc R . .
H15C H 0.5068 0.4310 0.2450 0.044 Uiso 1 1 calc R . .
C16 C 0.3396(2) 0.49570(12) 0.32340(11) 0.0292(5) Uani 1 1 d . . .
H16A H 0.2940 0.4719 0.2874 0.044 Uiso 1 1 calc R . .
H16B H 0.3522 0.5469 0.3139 0.044 Uiso 1 1 calc R . .
H16C H 0.2850 0.4910 0.3603 0.044 Uiso 1 1 calc R . .
C17 C 0.0463(3) 0.29494(14) 0.45642(11) 0.0379(6) Uani 1 1 d . . .
H17A H -0.0326 0.2825 0.4296 0.057 Uiso 1 1 calc R . .
H17B H 0.0208 0.2981 0.5002 0.057 Uiso 1 1 calc R . .
H17C H 0.1149 0.2576 0.4526 0.057 Uiso 1 1 calc R . .
C18 C 0.2206(2) 0.38999(15) 0.47864(10) 0.0326(5) Uani 1 1 d . . .
H18A H 0.2880 0.3515 0.4801 0.049 Uiso 1 1 calc R . .
H18B H 0.1903 0.3990 0.5210 0.049 Uiso 1 1 calc R . .
H18C H 0.2601 0.4342 0.4622 0.049 Uiso 1 1 calc R . .
C19 C 0.1018(2) 0.36716(12) 0.43595(9) 0.0235(4) Uani 1 1 d . . .
C20 C -0.0059(2) 0.42687(14) 0.43512(10) 0.0292(5) Uani 1 1 d . . .
H20A H 0.0360 0.4746 0.4430 0.035 Uiso 1 1 calc R . .
H20B H -0.0713 0.4177 0.4678 0.035 Uiso 1 1 calc R . .
C21 C 0.0540(2) 0.38292(12) 0.32967(9) 0.0210(4) Uani 1 1 d . . .
C22 C 0.07279(19) 0.37331(11) 0.26176(9) 0.0190(4) Uani 1 1 d . . .
C23 C -0.0133(2) 0.39715(12) 0.21385(10) 0.0218(4) Uani 1 1 d . . .
H23 H -0.0921 0.4233 0.2227 0.026 Uiso 1 1 calc R . .
C24 C 0.0180(2) 0.38202(11) 0.15196(9) 0.0210(4) Uani 1 1 d . . .
C25 C -0.0396(2) 0.39402(14) 0.04242(10) 0.0306(5) Uani 1 1 d . . .
H25A H -0.1073 0.4178 0.0149 0.046 Uiso 1 1 calc R . .
H25B H -0.0424 0.3418 0.0350 0.046 Uiso 1 1 calc R . .
H25C H 0.0495 0.4125 0.0334 0.046 Uiso 1 1 calc R . .
C26 C 0.1322(2) 0.34176(11) 0.14052(9) 0.0199(4) Uani 1 1 d . . .
H26 H 0.1535 0.3289 0.0990 0.024 Uiso 1 1 calc R . .
C27 C 0.21315(19) 0.32125(11) 0.19163(9) 0.0180(4) Uani 1 1 d . . .
C28 C 0.33866(19) 0.27908(11) 0.18794(9) 0.0182(4) Uani 1 1 d . . .
C29 C 0.5169(2) 0.19247(14) 0.15979(11) 0.0308(5) Uani 1 1 d . . .
H29A H 0.4862 0.1420 0.1638 0.037 Uiso 1 1 calc R . .
H29B H 0.6019 0.1926 0.1376 0.037 Uiso 1 1 calc R . .
C30 C 0.5377(2) 0.22755(12) 0.22549(10) 0.0218(4) Uani 1 1 d . . .
C31 C 0.5671(2) 0.17032(12) 0.27480(11) 0.0282(5) Uani 1 1 d . . .
H31A H 0.5860 0.1934 0.3156 0.042 Uiso 1 1 calc R . .
H31B H 0.6451 0.1420 0.2632 0.042 Uiso 1 1 calc R . .
H31C H 0.4892 0.1385 0.2775 0.042 Uiso 1 1 calc R . .
C32 C 0.6497(2) 0.28341(13) 0.22538(12) 0.0306(5) Uani 1 1 d . . .
H32A H 0.6286 0.3197 0.1930 0.046 Uiso 1 1 calc R . .
H32B H 0.7343 0.2596 0.2165 0.046 Uiso 1 1 calc R . .
H32C H 0.6581 0.3068 0.2666 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.68927(5) 0.02630(3) 0.38904(2) 0.02586(12) Uani 1 1 d . . .
O3 O 0.73839(17) 0.09430(11) 0.41335(9) 0.0421(5) Uani 1 1 d . . .
O4 O 0.75963(18) 0.00769(10) 0.33398(8) 0.0392(4) Uani 1 1 d . . .
O5 O 0.71101(19) -0.02862(12) 0.43604(9) 0.0493(5) Uani 1 1 d . . .
O6 O 0.54795(16) 0.03200(9) 0.37348(8) 0.0339(4) Uani 1 1 d . . .
Cl2 Cl 0.10914(5) 0.64543(3) 0.38939(2) 0.02581(12) Uani 1 1 d . . .
O7 O 0.15482(17) 0.62909(11) 0.32874(7) 0.0399(4) Uani 1 1 d . A .
O8A O 0.2111(6) 0.6311(3) 0.4370(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O9A O 0.0722(8) 0.7194(3) 0.3882(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O10A O -0.0056(6) 0.6007(4) 0.4015(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O8B O 0.1979(6) 0.6101(4) 0.4361(3) 0.0435(11) Uani 0.506(13) 1 d PU A 2
O9B O 0.1235(7) 0.7229(3) 0.4030(3) 0.0435(11) Uani 0.506(13) 1 d PU A 2
O10B O -0.0249(5) 0.6245(4) 0.3962(2) 0.0435(11) Uani 0.506(13) 1 d PU A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.2513(17) . ?
Fe1 N2 2.0830(16) . ?
Fe1 N3 2.2290(17) . ?
Fe1 N4 2.2324(17) . ?
Fe1 N5 2.0860(16) . ?
Fe1 N6 2.2400(17) . ?
S1 C4 1.817(2) . ?
S1 C5 1.744(2) . ?
S2 C12 1.746(2) . ?
S2 C13 1.813(2) . ?
S3 C20 1.817(2) . ?
S3 C21 1.738(2) . ?
S4 C28 1.737(2) . ?
S4 C29 1.815(2) . ?
O1 C8 1.337(2) . ?
O1 C9 1.440(3) . ?
O2 C24 1.341(2) . ?
O2 C25 1.445(3) . ?
N1 C3 1.503(2) . ?
N1 C5 1.282(3) . ?
N2 C6 1.338(3) . ?
N2 C11 1.348(2) . ?
N3 C12 1.283(3) . ?
N3 C14 1.492(3) . ?
N4 C19 1.499(3) . ?
N4 C21 1.281(3) . ?
N5 C22 1.342(2) . ?
N5 C27 1.335(2) . ?
N6 C28 1.284(3) . ?
N6 C30 1.495(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.525(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.521(3) . ?
C3 C4 1.540(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.484(3) . ?
C6 C7 1.377(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(3) . ?
C8 C10 1.401(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 C12 1.484(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.554(3) . ?
C14 C15 1.525(3) . ?
C14 C16 1.521(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C19 1.520(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.523(3) . ?
C19 C20 1.543(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.479(3) . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C24 C26 1.393(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 C28 1.482(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.549(3) . ?
C30 C31 1.513(3) . ?
C30 C32 1.525(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 O3 1.4405(19) . ?
Cl1 O4 1.4364(17) . ?
Cl1 O5 1.4380(19) . ?
Cl1 O6 1.4392(16) . ?
Cl2 O7 1.4223(16) . ?
Cl2 O8A 1.431(6) . ?
Cl2 O9A 1.420(5) . ?
Cl2 O10A 1.447(6) . ?
Cl2 O8B 1.458(6) . ?
Cl2 O9B 1.471(5) . ?
Cl2 O10B 1.407(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 74.46(6) . . ?
N2 Fe1 N3 74.64(6) . . ?
N2 Fe1 N4 104.06(6) . . ?
N2 Fe1 N5 174.49(7) . . ?
N2 Fe1 N6 106.97(6) . . ?
N3 Fe1 N1 148.94(6) . . ?
N3 Fe1 N4 91.30(6) . . ?
N3 Fe1 N6 97.32(6) . . ?
N4 Fe1 N1 93.15(6) . . ?
N4 Fe1 N6 148.96(6) . . ?
N5 Fe1 N1 100.22(6) . . ?
N5 Fe1 N3 110.57(6) . . ?
N5 Fe1 N4 74.48(6) . . ?
N5 Fe1 N6 74.57(6) . . ?
N6 Fe1 N1 94.54(6) . . ?
C5 S1 C4 88.31(10) . . ?
C12 S2 C13 89.74(10) . . ?
C21 S3 C20 88.81(10) . . ?
C28 S4 C29 88.99(10) . . ?
C8 O1 C9 117.18(16) . . ?
C24 O2 C25 118.11(17) . . ?
C3 N1 Fe1 135.37(13) . . ?
C5 N1 Fe1 113.07(13) . . ?
C5 N1 C3 111.54(17) . . ?
C6 N2 Fe1 120.61(13) . . ?
C6 N2 C11 118.95(16) . . ?
C11 N2 Fe1 120.44(13) . . ?
C12 N3 Fe1 113.47(14) . . ?
C12 N3 C14 113.35(17) . . ?
C14 N3 Fe1 132.52(12) . . ?
C19 N4 Fe1 133.56(13) . . ?
C21 N4 Fe1 113.48(13) . . ?
C21 N4 C19 112.33(17) . . ?
C22 N5 Fe1 120.44(13) . . ?
C27 N5 Fe1 120.48(13) . . ?
C27 N5 C22 118.95(17) . . ?
C28 N6 Fe1 112.67(13) . . ?
C28 N6 C30 112.63(16) . . ?
C30 N6 Fe1 134.58(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C1 107.42(17) . . ?
N1 C3 C2 111.19(17) . . ?
N1 C3 C4 106.40(16) . . ?
C1 C3 C4 111.07(19) . . ?
C2 C3 C1 111.48(18) . . ?
C2 C3 C4 109.16(18) . . ?
S1 C4 H4A 110.5 . . ?
S1 C4 H4B 110.5 . . ?
C3 C4 S1 106.08(14) . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 S1 119.11(15) . . ?
N1 C5 C6 119.37(18) . . ?
C6 C5 S1 121.46(15) . . ?
N2 C6 C5 112.41(17) . . ?
N2 C6 C7 123.08(18) . . ?
C7 C6 C5 124.47(18) . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.65(19) . . ?
C8 C7 H7 121.2 . . ?
O1 C8 C7 123.88(18) . . ?
O1 C8 C10 116.37(18) . . ?
C10 C8 C7 119.71(18) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 121.0 . . ?
C11 C10 C8 117.97(18) . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 122.53(18) . . ?
N2 C11 C12 111.61(16) . . ?
C10 C11 C12 125.81(18) . . ?
N3 C12 S2 119.05(16) . . ?
N3 C12 C11 119.24(18) . . ?
C11 C12 S2 121.59(14) . . ?
S2 C13 H13A 110.1 . . ?
S2 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 S2 108.03(15) . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N3 C14 C13 107.88(16) . . ?
N3 C14 C15 107.68(17) . . ?
N3 C14 C16 109.63(17) . . ?
C15 C14 C13 111.42(19) . . ?
C16 C14 C13 110.31(19) . . ?
C16 C14 C15 109.85(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N4 C19 C17 107.12(17) . . ?
N4 C19 C18 110.92(17) . . ?
N4 C19 C20 106.51(16) . . ?
C17 C19 C18 110.9(2) . . ?
C17 C19 C20 111.86(19) . . ?
C18 C19 C20 109.39(19) . . ?
S3 C20 H20A 110.5 . . ?
S3 C20 H20B 110.5 . . ?
C19 C20 S3 106.06(14) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
N4 C21 S3 118.69(16) . . ?
N4 C21 C22 119.51(18) . . ?
C22 C21 S3 121.77(15) . . ?
N5 C22 C21 112.01(17) . . ?
N5 C22 C23 122.20(18) . . ?
C23 C22 C21 125.78(18) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.47(18) . . ?
C24 C23 H23 120.8 . . ?
O2 C24 C23 115.90(18) . . ?
O2 C24 C26 124.64(19) . . ?
C26 C24 C23 119.46(18) . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 121.2 . . ?
C27 C26 C24 117.69(18) . . ?
C27 C26 H26 121.2 . . ?
N5 C27 C26 123.16(18) . . ?
N5 C27 C28 112.06(17) . . ?
C26 C27 C28 124.78(18) . . ?
N6 C28 S4 118.88(15) . . ?
N6 C28 C27 119.70(18) . . ?
C27 C28 S4 121.42(15) . . ?
S4 C29 H29A 110.4 . . ?
S4 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 S4 106.80(14) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
N6 C30 C29 106.40(16) . . ?
N6 C30 C31 110.31(17) . . ?
N6 C30 C32 108.09(17) . . ?
C31 C30 C29 110.34(19) . . ?
C31 C30 C32 110.94(18) . . ?
C32 C30 C29 110.63(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 Cl1 O3 109.44(11) . . ?
O4 Cl1 O5 109.56(12) . . ?
O4 Cl1 O6 109.85(11) . . ?
O5 Cl1 O3 109.30(13) . . ?
O5 Cl1 O6 109.19(11) . . ?
O6 Cl1 O3 109.48(11) . . ?
O7 Cl2 O8A 111.0(3) . . ?
O7 Cl2 O10A 109.2(3) . . ?
O7 Cl2 O8B 108.3(2) . . ?
O7 Cl2 O9B 110.8(2) . . ?
O8A Cl2 O10A 108.2(3) . . ?
O8A Cl2 O8B 16.4(3) . . ?
O8A Cl2 O9B 88.9(3) . . ?
O9A Cl2 O7 106.4(2) . . ?
O9A Cl2 O8A 111.6(3) . . ?
O9A Cl2 O10A 110.4(3) . . ?
O9A Cl2 O8B 126.6(3) . . ?
O9A Cl2 O9B 23.63(19) . . ?
O10A Cl2 O8B 94.8(3) . . ?
O10A Cl2 O9B 126.5(3) . . ?
O8B Cl2 O9B 104.7(3) . . ?
O10B Cl2 O7 112.4(2) . . ?
O10B Cl2 O8A 121.7(3) . . ?
O10B Cl2 O9A 91.2(3) . . ?
O10B Cl2 O10A 19.8(2) . . ?
O10B Cl2 O8B 111.0(3) . . ?
O10B Cl2 O9B 109.5(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
Fe1 N1 C3 C1 82.3(2) . . . . ?
Fe1 N1 C3 C2 -39.9(3) . . . . ?
Fe1 N1 C3 C4 -158.65(15) . . . . ?
Fe1 N1 C5 S1 176.67(9) . . . . ?
Fe1 N1 C5 C6 -0.5(2) . . . . ?
Fe1 N2 C6 C5 -3.2(2) . . . . ?
Fe1 N2 C6 C7 178.79(15) . . . . ?
Fe1 N2 C11 C10 -177.28(15) . . . . ?
Fe1 N2 C11 C12 4.9(2) . . . . ?
Fe1 N3 C12 S2 -167.65(9) . . . . ?
Fe1 N3 C12 C11 8.2(2) . . . . ?
Fe1 N3 C14 C13 157.64(15) . . . . ?
Fe1 N3 C14 C15 -82.0(2) . . . . ?
Fe1 N3 C14 C16 37.5(3) . . . . ?
Fe1 N4 C19 C17 -70.9(2) . . . . ?
Fe1 N4 C19 C18 50.3(3) . . . . ?
Fe1 N4 C19 C20 169.22(15) . . . . ?
Fe1 N4 C21 S3 175.09(10) . . . . ?
Fe1 N4 C21 C22 -2.8(3) . . . . ?
Fe1 N5 C22 C21 1.2(2) . . . . ?
Fe1 N5 C22 C23 -178.09(16) . . . . ?
Fe1 N5 C27 C26 177.02(15) . . . . ?
Fe1 N5 C27 C28 -2.4(2) . . . . ?
Fe1 N6 C28 S4 -171.49(10) . . . . ?
Fe1 N6 C28 C27 7.6(2) . . . . ?
Fe1 N6 C30 C29 155.25(16) . . . . ?
Fe1 N6 C30 C31 35.6(3) . . . . ?
Fe1 N6 C30 C32 -85.9(2) . . . . ?
S1 C5 C6 N2 -174.81(14) . . . . ?
S1 C5 C6 C7 3.2(3) . . . . ?
S2 C13 C14 N3 14.6(2) . . . . ?
S2 C13 C14 C15 -103.44(18) . . . . ?
S2 C13 C14 C16 134.28(17) . . . . ?
S3 C21 C22 N5 -176.61(15) . . . . ?
S3 C21 C22 C23 2.7(3) . . . . ?
S4 C29 C30 N6 25.9(2) . . . . ?
S4 C29 C30 C31 145.58(16) . . . . ?
S4 C29 C30 C32 -91.27(19) . . . . ?
O1 C8 C10 C11 -179.51(17) . . . . ?
O2 C24 C26 C27 176.8(2) . . . . ?
N1 Fe1 N2 C6 2.27(14) . . . . ?
N1 Fe1 N2 C11 -177.68(16) . . . . ?
N1 Fe1 N3 C12 1.8(2) . . . . ?
N1 Fe1 N3 C14 -168.07(15) . . . . ?
N1 Fe1 N4 C19 72.75(19) . . . . ?
N1 Fe1 N4 C21 -97.21(16) . . . . ?
N1 Fe1 N5 C22 88.46(16) . . . . ?
N1 Fe1 N5 C27 -87.30(16) . . . . ?
N1 Fe1 N6 C28 92.99(15) . . . . ?
N1 Fe1 N6 C30 -82.70(19) . . . . ?
N1 C3 C4 S1 -30.1(2) . . . . ?
N1 C5 C6 N2 2.3(3) . . . . ?
N1 C5 C6 C7 -179.65(19) . . . . ?
N2 Fe1 N1 C3 -179.32(19) . . . . ?
N2 Fe1 N1 C5 -0.81(14) . . . . ?
N2 Fe1 N3 C12 -4.09(14) . . . . ?
N2 Fe1 N3 C14 -174.00(18) . . . . ?
N2 Fe1 N4 C19 -2.0(2) . . . . ?
N2 Fe1 N4 C21 -171.97(15) . . . . ?
N2 Fe1 N5 C22 73.4(7) . . . . ?
N2 Fe1 N5 C27 -102.4(7) . . . . ?
N2 Fe1 N6 C28 168.11(14) . . . . ?
N2 Fe1 N6 C30 -7.6(2) . . . . ?
N2 C6 C7 C8 -1.6(3) . . . . ?
N2 C11 C12 S2 166.93(14) . . . . ?
N2 C11 C12 N3 -8.9(3) . . . . ?
N3 Fe1 N1 C3 174.75(16) . . . . ?
N3 Fe1 N1 C5 -6.7(2) . . . . ?
N3 Fe1 N2 C6 179.10(16) . . . . ?
N3 Fe1 N2 C11 -0.85(14) . . . . ?
N3 Fe1 N4 C19 -76.50(19) . . . . ?
N3 Fe1 N4 C21 113.54(16) . . . . ?
N3 Fe1 N5 C22 -87.46(16) . . . . ?
N3 Fe1 N5 C27 96.78(16) . . . . ?
N3 Fe1 N6 C28 -115.78(14) . . . . ?
N3 Fe1 N6 C30 68.54(19) . . . . ?
N4 Fe1 N1 C3 76.96(18) . . . . ?
N4 Fe1 N1 C5 -104.54(15) . . . . ?
N4 Fe1 N2 C6 91.65(15) . . . . ?
N4 Fe1 N2 C11 -88.30(15) . . . . ?
N4 Fe1 N3 C12 100.14(15) . . . . ?
N4 Fe1 N3 C14 -69.77(18) . . . . ?
N4 Fe1 N5 C22 -2.00(15) . . . . ?
N4 Fe1 N5 C27 -177.75(17) . . . . ?
N4 Fe1 N6 C28 -10.8(2) . . . . ?
N4 Fe1 N6 C30 173.47(16) . . . . ?
N4 C19 C20 S3 28.2(2) . . . . ?
N4 C21 C22 N5 1.3(3) . . . . ?
N4 C21 C22 C23 -179.5(2) . . . . ?
N5 Fe1 N1 C3 2.17(19) . . . . ?
N5 Fe1 N1 C5 -179.33(14) . . . . ?
N5 Fe1 N2 C6 17.7(8) . . . . ?
N5 Fe1 N2 C11 -162.3(6) . . . . ?
N5 Fe1 N3 C12 174.03(14) . . . . ?
N5 Fe1 N3 C14 4.13(19) . . . . ?
N5 Fe1 N4 C19 172.5(2) . . . . ?
N5 Fe1 N4 C21 2.53(15) . . . . ?
N5 Fe1 N6 C28 -6.38(14) . . . . ?
N5 Fe1 N6 C30 177.9(2) . . . . ?
N5 C22 C23 C24 0.7(3) . . . . ?
N5 C27 C28 S4 175.10(15) . . . . ?
N5 C27 C28 N6 -3.9(3) . . . . ?
N6 Fe1 N1 C3 -72.95(18) . . . . ?
N6 Fe1 N1 C5 105.55(14) . . . . ?
N6 Fe1 N2 C6 -87.79(15) . . . . ?
N6 Fe1 N2 C11 92.26(15) . . . . ?
N6 Fe1 N3 C12 -109.75(14) . . . . ?
N6 Fe1 N3 C14 80.35(18) . . . . ?
N6 Fe1 N4 C19 176.95(16) . . . . ?
N6 Fe1 N4 C21 7.0(2) . . . . ?
N6 Fe1 N5 C22 -179.61(17) . . . . ?
N6 Fe1 N5 C27 4.63(15) . . . . ?
C1 C3 C4 S1 86.48(18) . . . . ?
C2 C3 C4 S1 -150.20(15) . . . . ?
C3 N1 C5 S1 -4.5(2) . . . . ?
C3 N1 C5 C6 178.33(17) . . . . ?
C4 S1 C5 N1 -12.49(18) . . . . ?
C4 S1 C5 C6 164.66(17) . . . . ?
C5 S1 C4 C3 23.88(16) . . . . ?
C5 N1 C3 C1 -96.2(2) . . . . ?
C5 N1 C3 C2 141.59(19) . . . . ?
C5 N1 C3 C4 22.8(2) . . . . ?
C5 C6 C7 C8 -179.40(18) . . . . ?
C6 N2 C11 C10 2.8(3) . . . . ?
C6 N2 C11 C12 -175.02(16) . . . . ?
C6 C7 C8 O1 -179.29(18) . . . . ?
C6 C7 C8 C10 3.0(3) . . . . ?
C7 C8 C10 C11 -1.6(3) . . . . ?
C8 C10 C11 N2 -1.3(3) . . . . ?
C8 C10 C11 C12 176.15(18) . . . . ?
C9 O1 C8 C7 -1.4(3) . . . . ?
C9 O1 C8 C10 176.34(18) . . . . ?
C10 C11 C12 S2 -10.8(3) . . . . ?
C10 C11 C12 N3 173.44(19) . . . . ?
C11 N2 C6 C5 176.78(16) . . . . ?
C11 N2 C6 C7 -1.3(3) . . . . ?
C12 S2 C13 C14 -10.72(17) . . . . ?
C12 N3 C14 C13 -12.3(2) . . . . ?
C12 N3 C14 C15 108.1(2) . . . . ?
C12 N3 C14 C16 -132.42(19) . . . . ?
C13 S2 C12 N3 4.33(18) . . . . ?
C13 S2 C12 C11 -171.47(17) . . . . ?
C14 N3 C12 S2 4.3(2) . . . . ?
C14 N3 C12 C11 -179.85(17) . . . . ?
C17 C19 C20 S3 -88.55(19) . . . . ?
C18 C19 C20 S3 148.12(16) . . . . ?
C19 N4 C21 S3 2.9(3) . . . . ?
C19 N4 C21 C22 -174.99(18) . . . . ?
C20 S3 C21 N4 12.9(2) . . . . ?
C20 S3 C21 C22 -169.26(19) . . . . ?
C21 S3 C20 C19 -22.97(17) . . . . ?
C21 N4 C19 C17 99.1(2) . . . . ?
C21 N4 C19 C18 -139.7(2) . . . . ?
C21 N4 C19 C20 -20.7(2) . . . . ?
C21 C22 C23 C24 -178.5(2) . . . . ?
C22 N5 C27 C26 1.2(3) . . . . ?
C22 N5 C27 C28 -178.17(18) . . . . ?
C22 C23 C24 O2 -177.80(19) . . . . ?
C22 C23 C24 C26 1.9(3) . . . . ?
C23 C24 C26 C27 -2.9(3) . . . . ?
C24 C26 C27 N5 1.4(3) . . . . ?
C24 C26 C27 C28 -179.34(19) . . . . ?
C25 O2 C24 C23 -179.5(2) . . . . ?
C25 O2 C24 C26 0.8(3) . . . . ?
C26 C27 C28 S4 -4.3(3) . . . . ?
C26 C27 C28 N6 176.7(2) . . . . ?
C27 N5 C22 C21 177.04(18) . . . . ?
C27 N5 C22 C23 -2.3(3) . . . . ?
C28 S4 C29 C30 -20.15(17) . . . . ?
C28 N6 C30 C29 -20.4(2) . . . . ?
C28 N6 C30 C31 -140.13(19) . . . . ?
C28 N6 C30 C32 98.4(2) . . . . ?
C29 S4 C28 N6 9.75(19) . . . . ?
C29 S4 C28 C27 -169.30(18) . . . . ?
C30 N6 C28 S4 5.2(2) . . . . ?
C30 N6 C28 C27 -175.75(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and ether'
_chemical_compound_source        none
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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-Br
_database_code_depnum_ccdc_archive 'CCDC 2141556'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Zhu'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_name_common            2-Br
_chemical_name_systematic        2-Br
_chemical_formula_moiety         'C30 H36 Br2 Fe N6 S4, 2(Cl O4)'
_chemical_formula_sum            'C30 H36 Br2 Cl2 Fe N6 O8 S4'
_chemical_formula_weight         1023.46
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z'
3 '-x, y, -z+1/2'
4 'x+1/2, -y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z'
7 'x, -y, z-1/2'
8 '-x-1/2, y, z-1/2'

_cell_length_a                   19.0337(7)
_cell_length_b                   11.1991(3)
_cell_length_c                   21.0585(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4488.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.841
_cell_measurement_theta_min      2.321
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.7967.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28828
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3633
_reflns_number_total             5152
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+6.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1193
_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.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-S1A \\sim C5-S1B
 with sigma of 0.01
 C3-C2A \\sim C3-C2B
 with sigma of 0.01
 C4A-S1A \\sim C4B-S1B
 with sigma of 0.01
 C3-C4A \\sim C3-C4B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C2A) = Uanis(C4A) = Uanis(S1A)
Uanis(C1B) = Uanis(C2B) = Uanis(C4B) = Uanis(S1B)
4. Others
 Sof(S1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(S1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C4A(H4AA,H4AB), C4B(H4BA,H4BB)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C2A(H2AA,H2AB,
 H2AC), C2B(H2BA,H2BB,H2BC), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.45210(2) 0.01230(4) 0.57700(2) 0.04450(15) Uani 1 1 d . . .
Fe02 Fe 0.2500 0.5000 0.55631(3) 0.02357(18) Uani 1 2 d S . .
S2 S 0.19688(6) 0.14761(9) 0.44866(5) 0.0353(3) Uani 1 1 d . A .
N1 N 0.33265(17) 0.5456(3) 0.62961(15) 0.0316(8) Uani 1 1 d . A .
N2 N 0.31394(15) 0.3500(3) 0.56143(14) 0.0242(7) Uani 1 1 d . . .
N3 N 0.20181(14) 0.3675(3) 0.48989(14) 0.0229(6) Uani 1 1 d . A .
C1A C 0.3054(5) 0.6352(14) 0.7341(5) 0.0431(10) Uani 0.539(11) 1 d P A 1
H1AA H 0.2558 0.6229 0.7236 0.065 Uiso 0.539(11) 1 calc PR A 1
H1AB H 0.3104 0.7080 0.7595 0.065 Uiso 0.539(11) 1 calc PR A 1
H1AC H 0.3229 0.5667 0.7584 0.065 Uiso 0.539(11) 1 calc PR A 1
C3 C 0.3475(2) 0.6477(4) 0.67352(19) 0.0389(10) Uani 1 1 d D . .
C5 C 0.3777(2) 0.4617(4) 0.63594(19) 0.0351(10) Uani 1 1 d D . .
C6 C 0.36957(19) 0.3487(4) 0.60052(18) 0.0305(9) Uani 1 1 d . A .
C7 C 0.4118(2) 0.2481(4) 0.60692(18) 0.0370(10) Uani 1 1 d . . .
H7 H 0.4510 0.2483 0.6348 0.044 Uiso 1 1 calc R A .
C8 C 0.3955(2) 0.1489(4) 0.57201(18) 0.0321(9) Uani 1 1 d . A .
C9 C 0.33639(19) 0.1482(3) 0.53243(18) 0.0285(8) Uani 1 1 d . . .
H9 H 0.3231 0.0787 0.5095 0.034 Uiso 1 1 calc R A .
C10 C 0.29829(18) 0.2523(3) 0.52808(18) 0.0255(8) Uani 1 1 d . A .
C11 C 0.23352(18) 0.2672(3) 0.49021(17) 0.0240(8) Uani 1 1 d . . .
C12 C 0.1166(2) 0.2335(3) 0.4414(2) 0.0333(9) Uani 1 1 d . . .
H12A H 0.0935 0.2177 0.4001 0.040 Uiso 1 1 calc R A .
H12B H 0.0835 0.2131 0.4760 0.040 Uiso 1 1 calc R . .
C13 C 0.13944(18) 0.3668(3) 0.44623(18) 0.0268(8) Uani 1 1 d . A .
C14 C 0.08003(19) 0.4413(4) 0.47337(19) 0.0340(9) Uani 1 1 d . . .
H14A H 0.0682 0.4122 0.5159 0.051 Uiso 1 1 calc R A .
H14B H 0.0388 0.4348 0.4458 0.051 Uiso 1 1 calc R . .
H14C H 0.0948 0.5250 0.4759 0.051 Uiso 1 1 calc R . .
C15 C 0.1633(2) 0.4149(4) 0.38241(18) 0.0330(9) Uani 1 1 d . . .
H15A H 0.1796 0.4973 0.3875 0.050 Uiso 1 1 calc R A .
H15B H 0.1239 0.4130 0.3525 0.050 Uiso 1 1 calc R . .
H15C H 0.2017 0.3654 0.3661 0.050 Uiso 1 1 calc R . .
S1A S 0.45034(18) 0.5026(6) 0.68182(19) 0.0431(10) Uani 0.539(11) 1 d PD A 1
C2A C 0.3230(5) 0.7683(7) 0.6442(4) 0.0431(10) Uani 0.539(11) 1 d PD A 1
H2AA H 0.3406 0.7747 0.6006 0.065 Uiso 0.539(11) 1 calc PR A 1
H2AB H 0.3414 0.8345 0.6696 0.065 Uiso 0.539(11) 1 calc PR A 1
H2AC H 0.2715 0.7715 0.6439 0.065 Uiso 0.539(11) 1 calc PR A 1
C4A C 0.4259(3) 0.6598(9) 0.6825(5) 0.0431(10) Uani 0.539(11) 1 d PD A 1
H4AA H 0.4377 0.6985 0.7234 0.052 Uiso 0.539(11) 1 calc PR A 1
H4AB H 0.4481 0.7044 0.6472 0.052 Uiso 0.539(11) 1 calc PR A 1
S1B S 0.4450(2) 0.4579(5) 0.6933(2) 0.0386(10) Uani 0.461(11) 1 d PD A 2
C2B C 0.3604(6) 0.7584(7) 0.6370(4) 0.0386(10) Uani 0.461(11) 1 d PD A 2
H2BA H 0.3948 0.7424 0.6034 0.058 Uiso 0.461(11) 1 calc PR A 2
H2BB H 0.3787 0.8202 0.6655 0.058 Uiso 0.461(11) 1 calc PR A 2
H2BC H 0.3163 0.7859 0.6180 0.058 Uiso 0.461(11) 1 calc PR A 2
C4B C 0.4212(4) 0.6149(9) 0.7036(5) 0.0386(10) Uani 0.461(11) 1 d PD A 2
H4BA H 0.4201 0.6336 0.7496 0.046 Uiso 0.461(11) 1 calc PR A 2
H4BB H 0.4579 0.6655 0.6839 0.046 Uiso 0.461(11) 1 calc PR A 2
Cl1 Cl 0.40655(5) 0.20085(9) 0.38510(5) 0.0361(2) Uani 1 1 d . . .
O1 O 0.38146(18) 0.0815(3) 0.39720(16) 0.0530(9) Uani 1 1 d . . .
O2 O 0.46208(16) 0.2278(3) 0.42863(16) 0.0548(9) Uani 1 1 d . . .
O3 O 0.43182(19) 0.2072(3) 0.32087(15) 0.0573(10) Uani 1 1 d . . .
O4 O 0.35007(16) 0.2837(3) 0.39327(17) 0.0513(9) Uani 1 1 d . . .
C1B C 0.2938(6) 0.6398(14) 0.7243(6) 0.0386(10) Uani 0.461(11) 1 d P A 2
H1BA H 0.2477 0.6603 0.7069 0.058 Uiso 0.461(11) 1 calc PR A 2
H1BB H 0.3058 0.6956 0.7585 0.058 Uiso 0.461(11) 1 calc PR A 2
H1BC H 0.2927 0.5583 0.7412 0.058 Uiso 0.461(11) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C8 1.874(4) . ?
Fe02 N1 2.262(3) . ?
Fe02 N1 2.262(3) 2_565 ?
Fe02 N2 2.077(3) 2_565 ?
Fe02 N2 2.077(3) . ?
Fe02 N3 2.236(3) 2_565 ?
Fe02 N3 2.236(3) . ?
S2 C11 1.745(4) . ?
S2 C12 1.812(4) . ?
N1 C3 1.497(5) . ?
N1 C5 1.279(5) . ?
N2 C6 1.341(4) . ?
N2 C10 1.335(5) . ?
N3 C11 1.276(4) . ?
N3 C13 1.502(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C3 1.512(13) . ?
C3 C2A 1.556(8) . ?
C3 C4A 1.511(7) . ?
C3 C2B 1.480(8) . ?
C3 C4B 1.583(8) . ?
C3 C1B 1.481(15) . ?
C5 C6 1.477(6) . ?
C5 S1A 1.747(5) . ?
C5 S1B 1.761(5) . ?
C6 C7 1.390(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(6) . ?
C8 C9 1.400(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 C11 1.478(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.557(5) . ?
C13 C14 1.517(5) . ?
C13 C15 1.517(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S1A C4A 1.821(8) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
S1B C4B 1.829(8) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
Cl1 O1 1.442(3) . ?
Cl1 O2 1.431(3) . ?
Cl1 O3 1.437(3) . ?
Cl1 O4 1.430(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

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
N1 Fe02 N1 93.95(16) . 2_565 ?
N2 Fe02 N1 74.91(12) . . ?
N2 Fe02 N1 100.92(12) 2_565 . ?
N2 Fe02 N1 74.91(12) 2_565 2_565 ?
N2 Fe02 N1 100.92(12) . 2_565 ?
N2 Fe02 N2 174.04(17) . 2_565 ?
N2 Fe02 N3 74.71(11) . . ?
N2 Fe02 N3 109.19(11) . 2_565 ?
N2 Fe02 N3 74.71(11) 2_565 2_565 ?
N2 Fe02 N3 109.19(11) 2_565 . ?
N3 Fe02 N1 89.53(11) . 2_565 ?
N3 Fe02 N1 149.54(12) 2_565 2_565 ?
N3 Fe02 N1 149.54(12) . . ?
N3 Fe02 N1 89.53(11) 2_565 . ?
N3 Fe02 N3 102.55(15) . 2_565 ?
C11 S2 C12 88.37(17) . . ?
C3 N1 Fe02 136.5(3) . . ?
C5 N1 Fe02 111.8(3) . . ?
C5 N1 C3 111.7(3) . . ?
C6 N2 Fe02 120.2(3) . . ?
C10 N2 Fe02 120.3(2) . . ?
C10 N2 C6 119.4(3) . . ?
C11 N3 Fe02 112.8(2) . . ?
C11 N3 C13 111.8(3) . . ?
C13 N3 Fe02 135.3(2) . . ?
C3 C1A H1AA 109.5 . . ?
C3 C1A H1AB 109.5 . . ?
C3 C1A H1AC 109.5 . . ?
N1 C3 C1A 110.6(6) . . ?
N1 C3 C2A 111.2(4) . . ?
N1 C3 C4A 109.4(4) . . ?
N1 C3 C4B 103.8(4) . . ?
C1A C3 C2A 104.8(7) . . ?
C1A C3 C4B 96.3(6) . . ?
C2A C3 C4B 128.7(5) . . ?
C4A C3 C1A 115.2(5) . . ?
C4A C3 C2A 105.5(5) . . ?
C4A C3 C4B 25.1(4) . . ?
C2B C3 N1 110.5(5) . . ?
C2B C3 C1A 127.1(8) . . ?
C2B C3 C2A 27.9(4) . . ?
C2B C3 C4A 79.9(6) . . ?
C2B C3 C4B 104.7(6) . . ?
C2B C3 C1B 122.7(8) . . ?
C1B C3 N1 105.7(6) . . ?
C1B C3 C1A 11.7(6) . . ?
C1B C3 C2A 97.6(7) . . ?
C1B C3 C4A 126.5(6) . . ?
C1B C3 C4B 107.9(6) . . ?
N1 C5 C6 120.4(3) . . ?
N1 C5 S1A 113.3(4) . . ?
N1 C5 S1B 125.3(3) . . ?
C6 C5 S1A 125.9(4) . . ?
C6 C5 S1B 113.7(3) . . ?
S1A C5 S1B 18.49(14) . . ?
N2 C6 C5 112.6(3) . . ?
N2 C6 C7 121.6(4) . . ?
C7 C6 C5 125.8(4) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 Br1 120.2(3) . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 Br1 119.4(3) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.3(4) . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 C11 112.2(3) . . ?
C9 C10 C11 124.8(3) . . ?
N3 C11 S2 119.0(3) . . ?
N3 C11 C10 119.8(3) . . ?
C10 C11 S2 121.2(3) . . ?
S2 C12 H12A 110.6 . . ?
S2 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 S2 105.5(2) . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
N3 C13 C12 105.4(3) . . ?
N3 C13 C14 110.8(3) . . ?
N3 C13 C15 107.7(3) . . ?
C14 C13 C12 110.1(3) . . ?
C14 C13 C15 111.2(3) . . ?
C15 C13 C12 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 S1A C4A 93.2(3) . . ?
C3 C2A H2AA 109.5 . . ?
C3 C2A H2AB 109.5 . . ?
C3 C2A H2AC 109.5 . . ?
C3 C4A S1A 99.5(5) . . ?
C3 C4A H4AA 111.9 . . ?
C3 C4A H4AB 111.9 . . ?
S1A C4A H4AA 111.9 . . ?
S1A C4A H4AB 111.9 . . ?
H4AA C4A H4AB 109.6 . . ?
C5 S1B C4B 83.0(3) . . ?
C3 C2B H2BA 109.5 . . ?
C3 C2B H2BB 109.5 . . ?
C3 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3 C4B S1B 113.2(5) . . ?
C3 C4B H4BA 108.9 . . ?
C3 C4B H4BB 108.9 . . ?
S1B C4B H4BA 108.9 . . ?
S1B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.7 . . ?
O2 Cl1 O1 109.1(2) . . ?
O2 Cl1 O3 110.2(2) . . ?
O3 Cl1 O1 108.9(2) . . ?
O4 Cl1 O1 109.3(2) . . ?
O4 Cl1 O2 110.0(2) . . ?
O4 Cl1 O3 109.4(2) . . ?
C3 C1B H1BA 109.5 . . ?
C3 C1B H1BB 109.5 . . ?
C3 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

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
Br1 C8 C9 C10 -177.1(3) . . . . ?
Fe02 N1 C3 C1A 84.0(6) . . . . ?
Fe02 N1 C3 C2A -32.0(6) . . . . ?
Fe02 N1 C3 C4A -148.2(5) . . . . ?
Fe02 N1 C3 C2B -62.0(7) . . . . ?
Fe02 N1 C3 C4B -173.7(5) . . . . ?
Fe02 N1 C3 C1B 72.8(7) . . . . ?
Fe02 N1 C5 C6 -3.6(5) . . . . ?
Fe02 N1 C5 S1A 169.9(2) . . . . ?
Fe02 N1 C5 S1B -173.8(3) . . . . ?
Fe02 N2 C6 C5 -0.4(4) . . . . ?
Fe02 N2 C6 C7 177.4(3) . . . . ?
Fe02 N2 C10 C9 -176.2(3) . . . . ?
Fe02 N2 C10 C11 0.0(4) . . . . ?
Fe02 N3 C11 S2 172.27(18) . . . . ?
Fe02 N3 C11 C10 -4.7(4) . . . . ?
Fe02 N3 C13 C12 -152.6(3) . . . . ?
Fe02 N3 C13 C14 -33.5(5) . . . . ?
Fe02 N3 C13 C15 88.3(4) . . . . ?
S2 C12 C13 N3 -32.2(3) . . . . ?
S2 C12 C13 C14 -151.7(3) . . . . ?
S2 C12 C13 C15 84.4(3) . . . . ?
N1 Fe02 N1 C3 -75.8(3) 2_565 . . . ?
N1 Fe02 N1 C5 102.7(3) 2_565 . . . ?
N1 Fe02 N2 C6 -1.0(3) . . . . ?
N1 Fe02 N2 C6 -92.2(3) 2_565 . . . ?
N1 Fe02 N2 C10 84.8(3) 2_565 . . . ?
N1 Fe02 N2 C10 176.0(3) . . . . ?
N1 Fe02 N3 C11 -98.1(3) 2_565 . . . ?
N1 Fe02 N3 C11 -1.1(4) . . . . ?
N1 Fe02 N3 C13 79.6(3) 2_565 . . . ?
N1 Fe02 N3 C13 176.6(3) . . . . ?
N1 C3 C4A S1A -36.3(6) . . . . ?
N1 C3 C4B S1B -16.7(7) . . . . ?
N1 C5 C6 N2 2.9(5) . . . . ?
N1 C5 C6 C7 -174.8(4) . . . . ?
N1 C5 S1A C4A -10.2(4) . . . . ?
N1 C5 S1B C4B -13.1(5) . . . . ?
N2 Fe02 N1 C3 -176.1(4) . . . . ?
N2 Fe02 N1 C3 -0.5(4) 2_565 . . . ?
N2 Fe02 N1 C5 178.1(3) 2_565 . . . ?
N2 Fe02 N1 C5 2.5(3) . . . . ?
N2 Fe02 N2 C6 -47.1(3) 2_565 . . . ?
N2 Fe02 N2 C10 129.9(3) 2_565 . . . ?
N2 Fe02 N3 C11 3.4(3) . . . . ?
N2 Fe02 N3 C11 -171.9(2) 2_565 . . . ?
N2 Fe02 N3 C13 5.7(3) 2_565 . . . ?
N2 Fe02 N3 C13 -179.0(3) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
N2 C10 C11 S2 -173.5(3) . . . . ?
N2 C10 C11 N3 3.4(5) . . . . ?
N3 Fe02 N1 C3 -171.7(3) . . . . ?
N3 Fe02 N1 C3 73.9(4) 2_565 . . . ?
N3 Fe02 N1 C5 -107.6(3) 2_565 . . . ?
N3 Fe02 N1 C5 6.9(4) . . . . ?
N3 Fe02 N2 C6 -178.7(3) . . . . ?
N3 Fe02 N2 C6 83.1(3) 2_565 . . . ?
N3 Fe02 N2 C10 -99.9(3) 2_565 . . . ?
N3 Fe02 N2 C10 -1.7(3) . . . . ?
N3 Fe02 N3 C11 110.1(3) 2_565 . . . ?
N3 Fe02 N3 C13 -72.2(3) 2_565 . . . ?
C1A C3 C4A S1A 88.9(8) . . . . ?
C1A C3 C4B S1B 96.3(8) . . . . ?
C3 N1 C5 C6 175.3(3) . . . . ?
C3 N1 C5 S1A -11.2(5) . . . . ?
C3 N1 C5 S1B 5.1(5) . . . . ?
C5 N1 C3 C1A -94.6(6) . . . . ?
C5 N1 C3 C2A 149.4(5) . . . . ?
C5 N1 C3 C4A 33.3(6) . . . . ?
C5 N1 C3 C2B 119.5(6) . . . . ?
C5 N1 C3 C4B 7.7(6) . . . . ?
C5 N1 C3 C1B -105.8(6) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C5 S1A C4A C3 26.2(5) . . . . ?
C5 S1B C4B C3 15.9(6) . . . . ?
C6 N2 C10 C9 0.8(6) . . . . ?
C6 N2 C10 C11 177.0(3) . . . . ?
C6 C5 S1A C4A 162.9(5) . . . . ?
C6 C5 S1B C4B 176.2(5) . . . . ?
C6 C7 C8 Br1 178.2(3) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C7 C8 C9 C10 3.1(6) . . . . ?
C8 C9 C10 N2 -2.6(6) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 S2 2.5(5) . . . . ?
C9 C10 C11 N3 179.4(4) . . . . ?
C10 N2 C6 C5 -177.4(3) . . . . ?
C10 N2 C6 C7 0.4(5) . . . . ?
C11 S2 C12 C13 25.2(3) . . . . ?
C11 N3 C13 C12 25.0(4) . . . . ?
C11 N3 C13 C14 144.1(3) . . . . ?
C11 N3 C13 C15 -94.1(4) . . . . ?
C12 S2 C11 N3 -12.6(3) . . . . ?
C12 S2 C11 C10 164.3(3) . . . . ?
C13 N3 C11 S2 -5.9(4) . . . . ?
C13 N3 C11 C10 177.1(3) . . . . ?
S1A C5 C6 N2 -169.8(3) . . . . ?
S1A C5 C6 C7 12.5(6) . . . . ?
S1A C5 S1B C4B 41.2(9) . . . . ?
C2A C3 C4A S1A -156.0(5) . . . . ?
C2A C3 C4B S1B -149.0(6) . . . . ?
C4A C3 C4B S1B -123.2(14) . . . . ?
S1B C5 C6 N2 174.2(3) . . . . ?
S1B C5 C6 C7 -3.6(6) . . . . ?
S1B C5 S1A C4A -144.0(9) . . . . ?
C2B C3 C4A S1A -144.7(6) . . . . ?
C2B C3 C4B S1B -132.7(7) . . . . ?
C4B C3 C4A S1A 44.6(10) . . . . ?
C1B C3 C4A S1A 91.9(9) . . . . ?
C1B C3 C4B S1B 95.2(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and ether'
_chemical_compound_source        none
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3-I
_database_code_depnum_ccdc_archive 'CCDC 2141557'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Zhu'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            3-I
_chemical_name_systematic        3-I
_chemical_formula_moiety         'C30 H36 Fe I2 N6 S4, 2(Cl O4)'
_chemical_formula_sum            'C30 H36 Cl2 Fe I2 N6 O8 S4'
_chemical_formula_weight         1117.44
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.1548(12)
_cell_length_b                   11.3494(7)
_cell_length_c                   21.0565(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4577.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7819
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      56.151
_cell_measurement_theta_min      3.652
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.5398.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.23
_diffrn_source_power             0.1557878
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2792
_reflns_number_total             4697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.0114(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1145
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3390
_refine_ls_wR_factor_ref         0.3706
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C3 \\sim C1B-C3 \\sim C2A-C3 \\sim C2B-C3
 with sigma of 0.01
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S1A) = Uanis(C4A) = Uanis(C2A) = Uanis(C1A)
Uanis(S1B) = Uanis(C4B) = Uanis(C2B) = Uanis(C1B)
4. Others
 Sof(S1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(H2BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(S1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C4A(H4AA,H4AB), C4B(H4BA,H4BB)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,
 H2AC), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.54378(5) 0.00864(9) 0.58063(6) 0.0865(6) Uani 1 1 d . . . . .
Fe1 Fe 0.750000 0.500000 0.55710(10) 0.0318(6) Uani 1 2 d S T P . .
S2 S 0.80393(13) 0.1513(2) 0.45091(15) 0.0493(8) Uani 1 1 d . . . . .
N1 N 0.6680(4) 0.5448(8) 0.6308(4) 0.0404(19) Uani 1 1 d . . . . .
N2 N 0.6865(3) 0.3513(7) 0.5626(4) 0.0359(18) Uani 1 1 d . . . . .
N3 N 0.7977(3) 0.3688(6) 0.4915(4) 0.0311(17) Uani 1 1 d . . . . .
C3 C 0.6528(5) 0.6457(9) 0.6741(4) 0.049(3) Uani 1 1 d D . . . .
C5 C 0.6244(5) 0.4635(11) 0.6369(5) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.6314(4) 0.3474(9) 0.6021(5) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.5895(4) 0.2511(11) 0.6080(5) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.550032 0.251155 0.635351 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6072(5) 0.1528(9) 0.5722(5) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.6640(5) 0.1521(9) 0.5336(5) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.677084 0.083548 0.510598 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7014(4) 0.2540(9) 0.5294(5) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.7665(4) 0.2671(8) 0.4909(5) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.8832(4) 0.2360(9) 0.4395(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.918845 0.214258 0.471465 0.053 Uiso 1 1 calc R U . . .
H12B H 0.902717 0.222429 0.396533 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8602(4) 0.3687(9) 0.4478(4) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.8367(4) 0.4141(9) 0.3837(5) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.804611 0.357223 0.364372 0.063 Uiso 1 1 calc R U . . .
H14B H 0.877450 0.424583 0.356149 0.063 Uiso 1 1 calc R U . . .
H14C H 0.812866 0.489793 0.389153 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9186(4) 0.4423(10) 0.4742(5) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.905108 0.525522 0.473551 0.065 Uiso 1 1 calc R U . . .
H15B H 0.960620 0.431105 0.448326 0.065 Uiso 1 1 calc R U . . .
H15C H 0.928251 0.418079 0.518040 0.065 Uiso 1 1 calc R U . . .
S1A S 0.5505(4) 0.5047(14) 0.6830(5) 0.053(3) Uani 0.50(2) 1 d . . P A 1
C1A C 0.6940(9) 0.628(2) 0.7368(7) 0.053(3) Uani 0.50(2) 1 d D . P A 1
H1AA H 0.683905 0.692648 0.766023 0.079 Uiso 0.50(2) 1 calc R U P A 1
H1AB H 0.744113 0.625644 0.727655 0.079 Uiso 0.50(2) 1 calc R U P A 1
H1AC H 0.679909 0.552929 0.756445 0.079 Uiso 0.50(2) 1 calc R U P A 1
C2A C 0.6776(12) 0.7622(15) 0.6413(9) 0.053(3) Uani 0.50(2) 1 d D . P A 1
H2AA H 0.656727 0.767868 0.598902 0.079 Uiso 0.50(2) 1 calc R U P A 1
H2AB H 0.728614 0.761676 0.637485 0.079 Uiso 0.50(2) 1 calc R U P A 1
H2AC H 0.663068 0.830024 0.666877 0.079 Uiso 0.50(2) 1 calc R U P A 1
C4A C 0.5780(9) 0.660(3) 0.6837(12) 0.053(3) Uani 0.50(2) 1 d . . P A 1
H4AA H 0.556156 0.705276 0.648723 0.063 Uiso 0.50(2) 1 calc R U P A 1
H4AB H 0.567389 0.698460 0.724748 0.063 Uiso 0.50(2) 1 calc R U P A 1
S1B S 0.5581(6) 0.4559(12) 0.6957(6) 0.056(3) Uani 0.50(2) 1 d . . P A 2
C1B C 0.7103(9) 0.650(2) 0.7249(9) 0.056(3) Uani 0.50(2) 1 d D . P A 2
H1BA H 0.703034 0.718601 0.752284 0.085 Uiso 0.50(2) 1 calc R U P A 2
H1BB H 0.755948 0.655850 0.704166 0.085 Uiso 0.50(2) 1 calc R U P A 2
H1BC H 0.708503 0.577935 0.750532 0.085 Uiso 0.50(2) 1 calc R U P A 2
C2B C 0.6434(13) 0.7623(15) 0.6385(10) 0.056(3) Uani 0.50(2) 1 d D . P A 2
H2BA H 0.611491 0.750639 0.602655 0.085 Uiso 0.50(2) 1 calc R U P A 2
H2BB H 0.688744 0.789425 0.622671 0.085 Uiso 0.50(2) 1 calc R U P A 2
H2BC H 0.623907 0.821566 0.667364 0.085 Uiso 0.50(2) 1 calc R U P A 2
C4B C 0.5758(10) 0.602(2) 0.7098(14) 0.056(3) Uani 0.50(2) 1 d . . P A 2
H4BA H 0.579213 0.614897 0.756218 0.068 Uiso 0.50(2) 1 calc R U P A 2
H4BB H 0.536918 0.650538 0.693508 0.068 Uiso 0.50(2) 1 calc R U P A 2
Cl1 Cl 0.59403(14) 0.2057(3) 0.38556(14) 0.0601(9) Uani 1 1 d . . . . .
O1 O 0.6504(4) 0.2849(7) 0.3946(4) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.5385(4) 0.2293(9) 0.4288(4) 0.079(3) Uani 1 1 d . . . . .
O3 O 0.6203(5) 0.0852(8) 0.3991(5) 0.087(3) Uani 1 1 d . . . . .
O4 O 0.5680(5) 0.2102(9) 0.3231(4) 0.085(3) Uani 1 1 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
I1 C8 2.046(9) . ?
Fe1 N1 2.266(7) 2_665 ?
Fe1 N1 2.266(7) . ?
Fe1 N2 2.084(8) . ?
Fe1 N2 2.084(8) 2_665 ?
Fe1 N3 2.228(7) . ?
Fe1 N3 2.228(7) 2_665 ?
S2 C11 1.717(9) . ?
S2 C12 1.814(9) . ?
N1 C3 1.493(12) . ?
N1 C5 1.252(14) . ?
N2 C6 1.345(11) . ?
N2 C10 1.338(12) . ?
N3 C11 1.299(11) . ?
N3 C13 1.510(10) . ?
C3 C1A 1.552(12) . ?
C3 C2A 1.567(13) . ?
C3 C4A 1.46(2) . ?
C3 C1B 1.535(13) . ?
C3 C2B 1.532(13) . ?
C3 C4B 1.73(2) . ?
C5 C6 1.514(15) . ?
C5 S1A 1.778(13) . ?
C5 S1B 1.775(14) . ?
C6 C7 1.362(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(15) . ?
C8 C9 1.358(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(13) . ?
C10 C11 1.495(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.579(13) . ?
C13 C14 1.512(13) . ?
C13 C15 1.504(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S1A C4A 1.84(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
S1B C4B 1.72(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
Cl1 O1 1.418(8) . ?
Cl1 O2 1.425(9) . ?
Cl1 O3 1.485(9) . ?
Cl1 O4 1.408(8) . ?

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
N1 Fe1 N1 93.6(4) . 2_665 ?
N2 Fe1 N1 74.9(3) 2_665 2_665 ?
N2 Fe1 N1 74.9(3) . . ?
N2 Fe1 N1 100.7(3) . 2_665 ?
N2 Fe1 N1 100.7(3) 2_665 . ?
N2 Fe1 N2 173.7(4) . 2_665 ?
N2 Fe1 N3 109.7(3) 2_665 . ?
N2 Fe1 N3 109.7(3) . 2_665 ?
N2 Fe1 N3 74.4(3) . . ?
N2 Fe1 N3 74.4(3) 2_665 2_665 ?
N3 Fe1 N1 149.2(3) 2_665 2_665 ?
N3 Fe1 N1 149.2(3) . . ?
N3 Fe1 N1 89.5(3) 2_665 . ?
N3 Fe1 N1 89.5(3) . 2_665 ?
N3 Fe1 N3 103.3(4) . 2_665 ?
C11 S2 C12 90.5(4) . . ?
C3 N1 Fe1 136.6(7) . . ?
C5 N1 Fe1 111.6(7) . . ?
C5 N1 C3 111.8(8) . . ?
C6 N2 Fe1 121.2(7) . . ?
C10 N2 Fe1 121.0(6) . . ?
C10 N2 C6 117.6(8) . . ?
C11 N3 Fe1 114.3(6) . . ?
C11 N3 C13 111.0(7) . . ?
C13 N3 Fe1 134.7(6) . . ?
N1 C3 C1A 108.6(10) . . ?
N1 C3 C2A 108.5(10) . . ?
N1 C3 C1B 108.0(10) . . ?
N1 C3 C2B 112.7(10) . . ?
N1 C3 C4B 102.2(11) . . ?
C1A C3 C2A 109.5(11) . . ?
C4A C3 N1 111.2(12) . . ?
C4A C3 C1A 113.5(13) . . ?
C4A C3 C2A 105.4(15) . . ?
C1B C3 C4B 108.6(13) . . ?
C2B C3 C1B 113.5(12) . . ?
C2B C3 C4B 111.2(13) . . ?
N1 C5 C6 122.1(9) . . ?
N1 C5 S1A 113.2(10) . . ?
N1 C5 S1B 125.8(9) . . ?
C6 C5 S1A 124.4(9) . . ?
C6 C5 S1B 111.1(9) . . ?
N2 C6 C5 110.0(9) . . ?
N2 C6 C7 123.1(10) . . ?
C7 C6 C5 127.0(9) . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.8(8) . . ?
C8 C7 H7 121.6 . . ?
C7 C8 I1 116.8(7) . . ?
C9 C8 I1 121.5(8) . . ?
C9 C8 C7 121.7(9) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.1(10) . . ?
C10 C9 H9 121.5 . . ?
N2 C10 C9 123.6(8) . . ?
N2 C10 C11 112.3(8) . . ?
C9 C10 C11 124.0(9) . . ?
N3 C11 S2 119.5(7) . . ?
N3 C11 C10 117.8(8) . . ?
C10 C11 S2 122.5(7) . . ?
S2 C12 H12A 110.8 . . ?
S2 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 S2 104.9(5) . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
N3 C13 C12 106.8(7) . . ?
N3 C13 C14 107.9(6) . . ?
C14 C13 C12 108.0(8) . . ?
C15 C13 N3 111.4(7) . . ?
C15 C13 C12 111.2(7) . . ?
C15 C13 C14 111.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 S1A C4A 91.7(8) . . ?
C3 C1A H1AA 109.5 . . ?
C3 C1A H1AB 109.5 . . ?
C3 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2A H2AA 109.5 . . ?
C3 C2A H2AB 109.5 . . ?
C3 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3 C4A S1A 100.0(14) . . ?
C3 C4A H4AA 111.8 . . ?
C3 C4A H4AB 111.8 . . ?
S1A C4A H4AA 111.8 . . ?
S1A C4A H4AB 111.8 . . ?
H4AA C4A H4AB 109.5 . . ?
C4B S1B C5 86.1(9) . . ?
C3 C1B H1BA 109.5 . . ?
C3 C1B H1BB 109.5 . . ?
C3 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3 C2B H2BA 109.5 . . ?
C3 C2B H2BB 109.5 . . ?
C3 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3 C4B H4BA 109.3 . . ?
C3 C4B H4BB 109.3 . . ?
S1B C4B C3 111.8(12) . . ?
S1B C4B H4BA 109.3 . . ?
S1B C4B H4BB 109.3 . . ?
H4BA C4B H4BB 107.9 . . ?
O1 Cl1 O2 111.3(6) . . ?
O1 Cl1 O3 107.5(5) . . ?
O2 Cl1 O3 107.7(6) . . ?
O4 Cl1 O1 111.8(6) . . ?
O4 Cl1 O2 109.0(6) . . ?
O4 Cl1 O3 109.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C8 C9 C10 177.5(7) . . . . ?
Fe1 N1 C3 C1A -87.2(12) . . . . ?
Fe1 N1 C3 C2A 31.7(14) . . . . ?
Fe1 N1 C3 C4A 147.2(15) . . . . ?
Fe1 N1 C3 C1B -68.6(13) . . . . ?
Fe1 N1 C3 C2B 57.5(15) . . . . ?
Fe1 N1 C3 C4B 177.0(12) . . . . ?
Fe1 N1 C5 C6 4.5(12) . . . . ?
Fe1 N1 C5 S1A -169.1(6) . . . . ?
Fe1 N1 C5 S1B 172.3(8) . . . . ?
Fe1 N2 C6 C5 1.6(10) . . . . ?
Fe1 N2 C6 C7 -178.6(7) . . . . ?
Fe1 N2 C10 C9 176.4(7) . . . . ?
Fe1 N2 C10 C11 0.4(10) . . . . ?
Fe1 N3 C11 S2 -171.3(5) . . . . ?
Fe1 N3 C11 C10 4.4(10) . . . . ?
Fe1 N3 C13 C12 155.1(6) . . . . ?
Fe1 N3 C13 C14 -89.0(9) . . . . ?
Fe1 N3 C13 C15 33.4(11) . . . . ?
S2 C12 C13 N3 27.7(8) . . . . ?
S2 C12 C13 C14 -88.2(7) . . . . ?
S2 C12 C13 C15 149.4(7) . . . . ?
N1 C3 C4A S1A 35.6(15) . . . . ?
N1 C3 C4B S1B 12.5(17) . . . . ?
N1 C5 C6 N2 -4.3(13) . . . . ?
N1 C5 C6 C7 175.9(10) . . . . ?
N1 C5 S1A C4A 8.8(11) . . . . ?
N1 C5 S1B C4B 13.6(13) . . . . ?
N2 C6 C7 C8 1.9(14) . . . . ?
N2 C10 C11 S2 172.2(7) . . . . ?
N2 C10 C11 N3 -3.3(12) . . . . ?
C3 N1 C5 C6 -175.1(8) . . . . ?
C3 N1 C5 S1A 11.2(11) . . . . ?
C3 N1 C5 S1B -7.4(14) . . . . ?
C5 N1 C3 C1A 92.3(12) . . . . ?
C5 N1 C3 C2A -148.8(12) . . . . ?
C5 N1 C3 C4A -33.3(17) . . . . ?
C5 N1 C3 C1B 110.9(13) . . . . ?
C5 N1 C3 C2B -122.9(14) . . . . ?
C5 N1 C3 C4B -3.5(14) . . . . ?
C5 C6 C7 C8 -178.4(9) . . . . ?
C5 S1A C4A C3 -24.9(13) . . . . ?
C5 S1B C4B C3 -13.0(14) . . . . ?
C6 N2 C10 C9 0.0(13) . . . . ?
C6 N2 C10 C11 -176.0(8) . . . . ?
C6 C5 S1A C4A -164.7(12) . . . . ?
C6 C5 S1B C4B -177.5(11) . . . . ?
C6 C7 C8 I1 -179.5(7) . . . . ?
C6 C7 C8 C9 0.7(14) . . . . ?
C7 C8 C9 C10 -2.7(14) . . . . ?
C8 C9 C10 N2 2.4(14) . . . . ?
C8 C9 C10 C11 177.9(9) . . . . ?
C9 C10 C11 S2 -3.7(14) . . . . ?
C9 C10 C11 N3 -179.2(9) . . . . ?
C10 N2 C6 C5 178.0(8) . . . . ?
C10 N2 C6 C7 -2.3(13) . . . . ?
C11 S2 C12 C13 -20.9(7) . . . . ?
C11 N3 C13 C12 -22.9(9) . . . . ?
C11 N3 C13 C14 93.1(9) . . . . ?
C11 N3 C13 C15 -144.5(8) . . . . ?
C12 S2 C11 N3 9.3(8) . . . . ?
C12 S2 C11 C10 -166.1(8) . . . . ?
C13 N3 C11 S2 7.1(10) . . . . ?
C13 N3 C11 C10 -177.2(7) . . . . ?
S1A C5 C6 N2 168.6(8) . . . . ?
S1A C5 C6 C7 -11.1(16) . . . . ?
C1A C3 C4A S1A -87.2(15) . . . . ?
C2A C3 C4A S1A 153.0(12) . . . . ?
S1B C5 C6 N2 -173.7(8) . . . . ?
S1B C5 C6 C7 6.6(14) . . . . ?
C1B C3 C4B S1B -101.5(17) . . . . ?
C2B C3 C4B S1B 133.0(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.096 0.000 0.250 413.6 128.7 ?
2 -0.186 0.000 0.750 413.6 127.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and ether'
_chemical_compound_source        none
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5-SMe
_database_code_depnum_ccdc_archive 'CCDC 2141559'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Zhu'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_name_common            5-SMe
_chemical_name_systematic        5-SMe
_chemical_formula_moiety         'C32 H42 Fe N6 O2 S4, 2(Cl O4)'
_chemical_formula_sum            'C32 H42 Cl2 Fe N6 O10 S4'
_chemical_formula_weight         925.71
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.9867(6)
_cell_length_b                   18.5365(14)
_cell_length_c                   21.3125(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.538(2)
_cell_angle_gamma                90.00
_cell_volume                     3941.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.397
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7397
_reflns_number_total             8962
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+3.4275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0910
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8B) \\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8B) = Uanis(O9B) = Uanis(O10B)
Uanis(O8A) = Uanis(O9A) = Uanis(O10A)
3. Others
 Sof(O8B)=Sof(O9B)=Sof(O10B)=1-FVAR(1)
 Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C13(H13A,H13B), C20(H20A,H20B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C23(H23), C26(H26)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.30890(3) 0.299436(16) 0.325339(13) 0.01717(8) Uani 1 1 d . . .
S1 S 0.20851(5) 0.07216(3) 0.40769(3) 0.02710(13) Uani 1 1 d . . .
S2 S 0.62267(5) 0.43270(3) 0.44503(2) 0.02254(11) Uani 1 1 d . . .
S3 S -0.08817(6) 0.42404(4) 0.35739(3) 0.03676(16) Uani 1 1 d . . .
S4 S 0.39098(5) 0.24578(3) 0.11686(2) 0.02551(12) Uani 1 1 d . . .
O1 O 0.64579(14) 0.16738(8) 0.54670(7) 0.0224(3) Uani 1 1 d . . .
O2 O -0.06678(15) 0.40863(9) 0.10722(7) 0.0268(3) Uani 1 1 d . . .
N1 N 0.21554(16) 0.19076(9) 0.34111(8) 0.0193(3) Uani 1 1 d . . .
N2 N 0.41811(16) 0.25446(9) 0.40115(7) 0.0168(3) Uani 1 1 d . . .
N3 N 0.45602(17) 0.38399(9) 0.35646(8) 0.0191(3) Uani 1 1 d . . .
N4 N 0.14255(17) 0.35850(9) 0.36952(8) 0.0203(4) Uani 1 1 d . . .
N5 N 0.18557(16) 0.33695(9) 0.25079(8) 0.0181(3) Uani 1 1 d . . .
N6 N 0.40989(16) 0.26579(9) 0.23824(8) 0.0185(3) Uani 1 1 d . . .
C1 C 0.1567(2) 0.11088(13) 0.25313(11) 0.0305(5) Uani 1 1 d . . .
H1A H 0.1913 0.1471 0.2245 0.046 Uiso 1 1 calc R . .
H1B H 0.0846 0.0835 0.2314 0.046 Uiso 1 1 calc R . .
H1C H 0.2292 0.0779 0.2666 0.046 Uiso 1 1 calc R . .
C2 C -0.0159(2) 0.19689(13) 0.29230(12) 0.0302(5) Uani 1 1 d . . .
H2A H -0.0367 0.2274 0.3281 0.045 Uiso 1 1 calc R . .
H2B H -0.0940 0.1671 0.2803 0.045 Uiso 1 1 calc R . .
H2C H 0.0070 0.2274 0.2568 0.045 Uiso 1 1 calc R . .
C3 C 0.1024(2) 0.14834(12) 0.31041(10) 0.0226(4) Uani 1 1 d . . .
C4 C 0.0591(2) 0.09294(13) 0.35939(11) 0.0280(5) Uani 1 1 d . . .
H4A H 0.0235 0.0488 0.3384 0.034 Uiso 1 1 calc R . .
H4B H -0.0113 0.1135 0.3854 0.034 Uiso 1 1 calc R . .
C5 C 0.27351(19) 0.15554(11) 0.38637(9) 0.0184(4) Uani 1 1 d . . .
C6 C 0.39040(19) 0.18799(11) 0.42132(9) 0.0167(4) Uani 1 1 d . . .
C7 C 0.46082(19) 0.15511(11) 0.47042(9) 0.0186(4) Uani 1 1 d . . .
H7 H 0.4374 0.1083 0.4844 0.022 Uiso 1 1 calc R . .
C8 C 0.56831(19) 0.19315(11) 0.49909(9) 0.0184(4) Uani 1 1 d . . .
C9 C 0.6135(2) 0.09694(12) 0.57018(11) 0.0269(5) Uani 1 1 d . . .
H9A H 0.6186 0.0614 0.5363 0.040 Uiso 1 1 calc R . .
H9B H 0.5225 0.0974 0.5856 0.040 Uiso 1 1 calc R . .
H9C H 0.6773 0.0840 0.6046 0.040 Uiso 1 1 calc R . .
C10 C 0.59629(19) 0.26345(11) 0.47931(9) 0.0185(4) Uani 1 1 d . . .
H10 H 0.6672 0.2906 0.4989 0.022 Uiso 1 1 calc R . .
C11 C 0.51783(19) 0.29197(11) 0.43070(9) 0.0164(4) Uani 1 1 d . . .
C12 C 0.52671(19) 0.36653(11) 0.40585(9) 0.0180(4) Uani 1 1 d . . .
C13 C 0.5529(3) 0.50017(12) 0.39138(11) 0.0310(5) Uani 1 1 d . . .
H13A H 0.4915 0.5323 0.4135 0.037 Uiso 1 1 calc R . .
H13B H 0.6255 0.5299 0.3747 0.037 Uiso 1 1 calc R . .
C14 C 0.4753(2) 0.46039(11) 0.33683(10) 0.0221(4) Uani 1 1 d . . .
C15 C 0.5548(2) 0.45972(13) 0.27736(11) 0.0294(5) Uani 1 1 d . . .
H15A H 0.6433 0.4385 0.2867 0.044 Uiso 1 1 calc R . .
H15B H 0.5654 0.5092 0.2622 0.044 Uiso 1 1 calc R . .
H15C H 0.5068 0.4310 0.2450 0.044 Uiso 1 1 calc R . .
C16 C 0.3396(2) 0.49570(12) 0.32340(11) 0.0292(5) Uani 1 1 d . . .
H16A H 0.2940 0.4719 0.2874 0.044 Uiso 1 1 calc R . .
H16B H 0.3522 0.5469 0.3139 0.044 Uiso 1 1 calc R . .
H16C H 0.2850 0.4910 0.3603 0.044 Uiso 1 1 calc R . .
C17 C 0.0463(3) 0.29494(14) 0.45642(11) 0.0379(6) Uani 1 1 d . . .
H17A H -0.0326 0.2825 0.4296 0.057 Uiso 1 1 calc R . .
H17B H 0.0208 0.2981 0.5002 0.057 Uiso 1 1 calc R . .
H17C H 0.1149 0.2576 0.4526 0.057 Uiso 1 1 calc R . .
C18 C 0.2206(2) 0.38999(15) 0.47864(10) 0.0326(5) Uani 1 1 d . . .
H18A H 0.2880 0.3515 0.4801 0.049 Uiso 1 1 calc R . .
H18B H 0.1903 0.3990 0.5210 0.049 Uiso 1 1 calc R . .
H18C H 0.2601 0.4342 0.4622 0.049 Uiso 1 1 calc R . .
C19 C 0.1018(2) 0.36716(12) 0.43595(9) 0.0235(4) Uani 1 1 d . . .
C20 C -0.0059(2) 0.42687(14) 0.43512(10) 0.0292(5) Uani 1 1 d . . .
H20A H 0.0360 0.4746 0.4430 0.035 Uiso 1 1 calc R . .
H20B H -0.0713 0.4177 0.4678 0.035 Uiso 1 1 calc R . .
C21 C 0.0540(2) 0.38292(12) 0.32967(9) 0.0210(4) Uani 1 1 d . . .
C22 C 0.07279(19) 0.37331(11) 0.26176(9) 0.0190(4) Uani 1 1 d . . .
C23 C -0.0133(2) 0.39715(12) 0.21385(10) 0.0218(4) Uani 1 1 d . . .
H23 H -0.0921 0.4233 0.2227 0.026 Uiso 1 1 calc R . .
C24 C 0.0180(2) 0.38202(11) 0.15196(9) 0.0210(4) Uani 1 1 d . . .
C25 C -0.0396(2) 0.39402(14) 0.04242(10) 0.0306(5) Uani 1 1 d . . .
H25A H -0.1073 0.4178 0.0149 0.046 Uiso 1 1 calc R . .
H25B H -0.0424 0.3418 0.0350 0.046 Uiso 1 1 calc R . .
H25C H 0.0495 0.4125 0.0334 0.046 Uiso 1 1 calc R . .
C26 C 0.1322(2) 0.34176(11) 0.14052(9) 0.0199(4) Uani 1 1 d . . .
H26 H 0.1535 0.3289 0.0990 0.024 Uiso 1 1 calc R . .
C27 C 0.21315(19) 0.32125(11) 0.19163(9) 0.0180(4) Uani 1 1 d . . .
C28 C 0.33866(19) 0.27908(11) 0.18794(9) 0.0182(4) Uani 1 1 d . . .
C29 C 0.5169(2) 0.19247(14) 0.15979(11) 0.0308(5) Uani 1 1 d . . .
H29A H 0.4862 0.1420 0.1638 0.037 Uiso 1 1 calc R . .
H29B H 0.6019 0.1926 0.1376 0.037 Uiso 1 1 calc R . .
C30 C 0.5377(2) 0.22755(12) 0.22549(10) 0.0218(4) Uani 1 1 d . . .
C31 C 0.5671(2) 0.17032(12) 0.27480(11) 0.0282(5) Uani 1 1 d . . .
H31A H 0.5860 0.1934 0.3156 0.042 Uiso 1 1 calc R . .
H31B H 0.6451 0.1420 0.2632 0.042 Uiso 1 1 calc R . .
H31C H 0.4892 0.1385 0.2775 0.042 Uiso 1 1 calc R . .
C32 C 0.6497(2) 0.28341(13) 0.22538(12) 0.0306(5) Uani 1 1 d . . .
H32A H 0.6286 0.3197 0.1930 0.046 Uiso 1 1 calc R . .
H32B H 0.7343 0.2596 0.2165 0.046 Uiso 1 1 calc R . .
H32C H 0.6581 0.3068 0.2666 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.68927(5) 0.02630(3) 0.38904(2) 0.02586(12) Uani 1 1 d . . .
O3 O 0.73839(17) 0.09430(11) 0.41335(9) 0.0421(5) Uani 1 1 d . . .
O4 O 0.75963(18) 0.00769(10) 0.33398(8) 0.0392(4) Uani 1 1 d . . .
O5 O 0.71101(19) -0.02862(12) 0.43604(9) 0.0493(5) Uani 1 1 d . . .
O6 O 0.54795(16) 0.03200(9) 0.37348(8) 0.0339(4) Uani 1 1 d . . .
Cl2 Cl 0.10914(5) 0.64543(3) 0.38939(2) 0.02581(12) Uani 1 1 d . . .
O7 O 0.15482(17) 0.62909(11) 0.32874(7) 0.0399(4) Uani 1 1 d . A .
O8A O 0.2111(6) 0.6311(3) 0.4370(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O9A O 0.0722(8) 0.7194(3) 0.3882(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O10A O -0.0056(6) 0.6007(4) 0.4015(3) 0.0442(11) Uani 0.494(13) 1 d P A 1
O8B O 0.1979(6) 0.6101(4) 0.4361(3) 0.0435(11) Uani 0.506(13) 1 d PU A 2
O9B O 0.1235(7) 0.7229(3) 0.4030(3) 0.0435(11) Uani 0.506(13) 1 d PU A 2
O10B O -0.0249(5) 0.6245(4) 0.3962(2) 0.0435(11) Uani 0.506(13) 1 d PU A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.2513(17) . ?
Fe1 N2 2.0830(16) . ?
Fe1 N3 2.2290(17) . ?
Fe1 N4 2.2324(17) . ?
Fe1 N5 2.0860(16) . ?
Fe1 N6 2.2400(17) . ?
S1 C4 1.817(2) . ?
S1 C5 1.744(2) . ?
S2 C12 1.746(2) . ?
S2 C13 1.813(2) . ?
S3 C20 1.817(2) . ?
S3 C21 1.738(2) . ?
S4 C28 1.737(2) . ?
S4 C29 1.815(2) . ?
O1 C8 1.337(2) . ?
O1 C9 1.440(3) . ?
O2 C24 1.341(2) . ?
O2 C25 1.445(3) . ?
N1 C3 1.503(2) . ?
N1 C5 1.282(3) . ?
N2 C6 1.338(3) . ?
N2 C11 1.348(2) . ?
N3 C12 1.283(3) . ?
N3 C14 1.492(3) . ?
N4 C19 1.499(3) . ?
N4 C21 1.281(3) . ?
N5 C22 1.342(2) . ?
N5 C27 1.335(2) . ?
N6 C28 1.284(3) . ?
N6 C30 1.495(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.525(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.521(3) . ?
C3 C4 1.540(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.484(3) . ?
C6 C7 1.377(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(3) . ?
C8 C10 1.401(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 C12 1.484(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.554(3) . ?
C14 C15 1.525(3) . ?
C14 C16 1.521(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C19 1.520(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.523(3) . ?
C19 C20 1.543(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.479(3) . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C24 C26 1.393(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 C28 1.482(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.549(3) . ?
C30 C31 1.513(3) . ?
C30 C32 1.525(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 O3 1.4405(19) . ?
Cl1 O4 1.4364(17) . ?
Cl1 O5 1.4380(19) . ?
Cl1 O6 1.4392(16) . ?
Cl2 O7 1.4223(16) . ?
Cl2 O8A 1.431(6) . ?
Cl2 O9A 1.420(5) . ?
Cl2 O10A 1.447(6) . ?
Cl2 O8B 1.458(6) . ?
Cl2 O9B 1.471(5) . ?
Cl2 O10B 1.407(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 74.46(6) . . ?
N2 Fe1 N3 74.64(6) . . ?
N2 Fe1 N4 104.06(6) . . ?
N2 Fe1 N5 174.49(7) . . ?
N2 Fe1 N6 106.97(6) . . ?
N3 Fe1 N1 148.94(6) . . ?
N3 Fe1 N4 91.30(6) . . ?
N3 Fe1 N6 97.32(6) . . ?
N4 Fe1 N1 93.15(6) . . ?
N4 Fe1 N6 148.96(6) . . ?
N5 Fe1 N1 100.22(6) . . ?
N5 Fe1 N3 110.57(6) . . ?
N5 Fe1 N4 74.48(6) . . ?
N5 Fe1 N6 74.57(6) . . ?
N6 Fe1 N1 94.54(6) . . ?
C5 S1 C4 88.31(10) . . ?
C12 S2 C13 89.74(10) . . ?
C21 S3 C20 88.81(10) . . ?
C28 S4 C29 88.99(10) . . ?
C8 O1 C9 117.18(16) . . ?
C24 O2 C25 118.11(17) . . ?
C3 N1 Fe1 135.37(13) . . ?
C5 N1 Fe1 113.07(13) . . ?
C5 N1 C3 111.54(17) . . ?
C6 N2 Fe1 120.61(13) . . ?
C6 N2 C11 118.95(16) . . ?
C11 N2 Fe1 120.44(13) . . ?
C12 N3 Fe1 113.47(14) . . ?
C12 N3 C14 113.35(17) . . ?
C14 N3 Fe1 132.52(12) . . ?
C19 N4 Fe1 133.56(13) . . ?
C21 N4 Fe1 113.48(13) . . ?
C21 N4 C19 112.33(17) . . ?
C22 N5 Fe1 120.44(13) . . ?
C27 N5 Fe1 120.48(13) . . ?
C27 N5 C22 118.95(17) . . ?
C28 N6 Fe1 112.67(13) . . ?
C28 N6 C30 112.63(16) . . ?
C30 N6 Fe1 134.58(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C1 107.42(17) . . ?
N1 C3 C2 111.19(17) . . ?
N1 C3 C4 106.40(16) . . ?
C1 C3 C4 111.07(19) . . ?
C2 C3 C1 111.48(18) . . ?
C2 C3 C4 109.16(18) . . ?
S1 C4 H4A 110.5 . . ?
S1 C4 H4B 110.5 . . ?
C3 C4 S1 106.08(14) . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 S1 119.11(15) . . ?
N1 C5 C6 119.37(18) . . ?
C6 C5 S1 121.46(15) . . ?
N2 C6 C5 112.41(17) . . ?
N2 C6 C7 123.08(18) . . ?
C7 C6 C5 124.47(18) . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.65(19) . . ?
C8 C7 H7 121.2 . . ?
O1 C8 C7 123.88(18) . . ?
O1 C8 C10 116.37(18) . . ?
C10 C8 C7 119.71(18) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 121.0 . . ?
C11 C10 C8 117.97(18) . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 122.53(18) . . ?
N2 C11 C12 111.61(16) . . ?
C10 C11 C12 125.81(18) . . ?
N3 C12 S2 119.05(16) . . ?
N3 C12 C11 119.24(18) . . ?
C11 C12 S2 121.59(14) . . ?
S2 C13 H13A 110.1 . . ?
S2 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 S2 108.03(15) . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N3 C14 C13 107.88(16) . . ?
N3 C14 C15 107.68(17) . . ?
N3 C14 C16 109.63(17) . . ?
C15 C14 C13 111.42(19) . . ?
C16 C14 C13 110.31(19) . . ?
C16 C14 C15 109.85(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N4 C19 C17 107.12(17) . . ?
N4 C19 C18 110.92(17) . . ?
N4 C19 C20 106.51(16) . . ?
C17 C19 C18 110.9(2) . . ?
C17 C19 C20 111.86(19) . . ?
C18 C19 C20 109.39(19) . . ?
S3 C20 H20A 110.5 . . ?
S3 C20 H20B 110.5 . . ?
C19 C20 S3 106.06(14) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
N4 C21 S3 118.69(16) . . ?
N4 C21 C22 119.51(18) . . ?
C22 C21 S3 121.77(15) . . ?
N5 C22 C21 112.01(17) . . ?
N5 C22 C23 122.20(18) . . ?
C23 C22 C21 125.78(18) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.47(18) . . ?
C24 C23 H23 120.8 . . ?
O2 C24 C23 115.90(18) . . ?
O2 C24 C26 124.64(19) . . ?
C26 C24 C23 119.46(18) . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 121.2 . . ?
C27 C26 C24 117.69(18) . . ?
C27 C26 H26 121.2 . . ?
N5 C27 C26 123.16(18) . . ?
N5 C27 C28 112.06(17) . . ?
C26 C27 C28 124.78(18) . . ?
N6 C28 S4 118.88(15) . . ?
N6 C28 C27 119.70(18) . . ?
C27 C28 S4 121.42(15) . . ?
S4 C29 H29A 110.4 . . ?
S4 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 S4 106.80(14) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
N6 C30 C29 106.40(16) . . ?
N6 C30 C31 110.31(17) . . ?
N6 C30 C32 108.09(17) . . ?
C31 C30 C29 110.34(19) . . ?
C31 C30 C32 110.94(18) . . ?
C32 C30 C29 110.63(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 Cl1 O3 109.44(11) . . ?
O4 Cl1 O5 109.56(12) . . ?
O4 Cl1 O6 109.85(11) . . ?
O5 Cl1 O3 109.30(13) . . ?
O5 Cl1 O6 109.19(11) . . ?
O6 Cl1 O3 109.48(11) . . ?
O7 Cl2 O8A 111.0(3) . . ?
O7 Cl2 O10A 109.2(3) . . ?
O7 Cl2 O8B 108.3(2) . . ?
O7 Cl2 O9B 110.8(2) . . ?
O8A Cl2 O10A 108.2(3) . . ?
O8A Cl2 O8B 16.4(3) . . ?
O8A Cl2 O9B 88.9(3) . . ?
O9A Cl2 O7 106.4(2) . . ?
O9A Cl2 O8A 111.6(3) . . ?
O9A Cl2 O10A 110.4(3) . . ?
O9A Cl2 O8B 126.6(3) . . ?
O9A Cl2 O9B 23.63(19) . . ?
O10A Cl2 O8B 94.8(3) . . ?
O10A Cl2 O9B 126.5(3) . . ?
O8B Cl2 O9B 104.7(3) . . ?
O10B Cl2 O7 112.4(2) . . ?
O10B Cl2 O8A 121.7(3) . . ?
O10B Cl2 O9A 91.2(3) . . ?
O10B Cl2 O10A 19.8(2) . . ?
O10B Cl2 O8B 111.0(3) . . ?
O10B Cl2 O9B 109.5(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
Fe1 N1 C3 C1 82.3(2) . . . . ?
Fe1 N1 C3 C2 -39.9(3) . . . . ?
Fe1 N1 C3 C4 -158.65(15) . . . . ?
Fe1 N1 C5 S1 176.67(9) . . . . ?
Fe1 N1 C5 C6 -0.5(2) . . . . ?
Fe1 N2 C6 C5 -3.2(2) . . . . ?
Fe1 N2 C6 C7 178.79(15) . . . . ?
Fe1 N2 C11 C10 -177.28(15) . . . . ?
Fe1 N2 C11 C12 4.9(2) . . . . ?
Fe1 N3 C12 S2 -167.65(9) . . . . ?
Fe1 N3 C12 C11 8.2(2) . . . . ?
Fe1 N3 C14 C13 157.64(15) . . . . ?
Fe1 N3 C14 C15 -82.0(2) . . . . ?
Fe1 N3 C14 C16 37.5(3) . . . . ?
Fe1 N4 C19 C17 -70.9(2) . . . . ?
Fe1 N4 C19 C18 50.3(3) . . . . ?
Fe1 N4 C19 C20 169.22(15) . . . . ?
Fe1 N4 C21 S3 175.09(10) . . . . ?
Fe1 N4 C21 C22 -2.8(3) . . . . ?
Fe1 N5 C22 C21 1.2(2) . . . . ?
Fe1 N5 C22 C23 -178.09(16) . . . . ?
Fe1 N5 C27 C26 177.02(15) . . . . ?
Fe1 N5 C27 C28 -2.4(2) . . . . ?
Fe1 N6 C28 S4 -171.49(10) . . . . ?
Fe1 N6 C28 C27 7.6(2) . . . . ?
Fe1 N6 C30 C29 155.25(16) . . . . ?
Fe1 N6 C30 C31 35.6(3) . . . . ?
Fe1 N6 C30 C32 -85.9(2) . . . . ?
S1 C5 C6 N2 -174.81(14) . . . . ?
S1 C5 C6 C7 3.2(3) . . . . ?
S2 C13 C14 N3 14.6(2) . . . . ?
S2 C13 C14 C15 -103.44(18) . . . . ?
S2 C13 C14 C16 134.28(17) . . . . ?
S3 C21 C22 N5 -176.61(15) . . . . ?
S3 C21 C22 C23 2.7(3) . . . . ?
S4 C29 C30 N6 25.9(2) . . . . ?
S4 C29 C30 C31 145.58(16) . . . . ?
S4 C29 C30 C32 -91.27(19) . . . . ?
O1 C8 C10 C11 -179.51(17) . . . . ?
O2 C24 C26 C27 176.8(2) . . . . ?
N1 Fe1 N2 C6 2.27(14) . . . . ?
N1 Fe1 N2 C11 -177.68(16) . . . . ?
N1 Fe1 N3 C12 1.8(2) . . . . ?
N1 Fe1 N3 C14 -168.07(15) . . . . ?
N1 Fe1 N4 C19 72.75(19) . . . . ?
N1 Fe1 N4 C21 -97.21(16) . . . . ?
N1 Fe1 N5 C22 88.46(16) . . . . ?
N1 Fe1 N5 C27 -87.30(16) . . . . ?
N1 Fe1 N6 C28 92.99(15) . . . . ?
N1 Fe1 N6 C30 -82.70(19) . . . . ?
N1 C3 C4 S1 -30.1(2) . . . . ?
N1 C5 C6 N2 2.3(3) . . . . ?
N1 C5 C6 C7 -179.65(19) . . . . ?
N2 Fe1 N1 C3 -179.32(19) . . . . ?
N2 Fe1 N1 C5 -0.81(14) . . . . ?
N2 Fe1 N3 C12 -4.09(14) . . . . ?
N2 Fe1 N3 C14 -174.00(18) . . . . ?
N2 Fe1 N4 C19 -2.0(2) . . . . ?
N2 Fe1 N4 C21 -171.97(15) . . . . ?
N2 Fe1 N5 C22 73.4(7) . . . . ?
N2 Fe1 N5 C27 -102.4(7) . . . . ?
N2 Fe1 N6 C28 168.11(14) . . . . ?
N2 Fe1 N6 C30 -7.6(2) . . . . ?
N2 C6 C7 C8 -1.6(3) . . . . ?
N2 C11 C12 S2 166.93(14) . . . . ?
N2 C11 C12 N3 -8.9(3) . . . . ?
N3 Fe1 N1 C3 174.75(16) . . . . ?
N3 Fe1 N1 C5 -6.7(2) . . . . ?
N3 Fe1 N2 C6 179.10(16) . . . . ?
N3 Fe1 N2 C11 -0.85(14) . . . . ?
N3 Fe1 N4 C19 -76.50(19) . . . . ?
N3 Fe1 N4 C21 113.54(16) . . . . ?
N3 Fe1 N5 C22 -87.46(16) . . . . ?
N3 Fe1 N5 C27 96.78(16) . . . . ?
N3 Fe1 N6 C28 -115.78(14) . . . . ?
N3 Fe1 N6 C30 68.54(19) . . . . ?
N4 Fe1 N1 C3 76.96(18) . . . . ?
N4 Fe1 N1 C5 -104.54(15) . . . . ?
N4 Fe1 N2 C6 91.65(15) . . . . ?
N4 Fe1 N2 C11 -88.30(15) . . . . ?
N4 Fe1 N3 C12 100.14(15) . . . . ?
N4 Fe1 N3 C14 -69.77(18) . . . . ?
N4 Fe1 N5 C22 -2.00(15) . . . . ?
N4 Fe1 N5 C27 -177.75(17) . . . . ?
N4 Fe1 N6 C28 -10.8(2) . . . . ?
N4 Fe1 N6 C30 173.47(16) . . . . ?
N4 C19 C20 S3 28.2(2) . . . . ?
N4 C21 C22 N5 1.3(3) . . . . ?
N4 C21 C22 C23 -179.5(2) . . . . ?
N5 Fe1 N1 C3 2.17(19) . . . . ?
N5 Fe1 N1 C5 -179.33(14) . . . . ?
N5 Fe1 N2 C6 17.7(8) . . . . ?
N5 Fe1 N2 C11 -162.3(6) . . . . ?
N5 Fe1 N3 C12 174.03(14) . . . . ?
N5 Fe1 N3 C14 4.13(19) . . . . ?
N5 Fe1 N4 C19 172.5(2) . . . . ?
N5 Fe1 N4 C21 2.53(15) . . . . ?
N5 Fe1 N6 C28 -6.38(14) . . . . ?
N5 Fe1 N6 C30 177.9(2) . . . . ?
N5 C22 C23 C24 0.7(3) . . . . ?
N5 C27 C28 S4 175.10(15) . . . . ?
N5 C27 C28 N6 -3.9(3) . . . . ?
N6 Fe1 N1 C3 -72.95(18) . . . . ?
N6 Fe1 N1 C5 105.55(14) . . . . ?
N6 Fe1 N2 C6 -87.79(15) . . . . ?
N6 Fe1 N2 C11 92.26(15) . . . . ?
N6 Fe1 N3 C12 -109.75(14) . . . . ?
N6 Fe1 N3 C14 80.35(18) . . . . ?
N6 Fe1 N4 C19 176.95(16) . . . . ?
N6 Fe1 N4 C21 7.0(2) . . . . ?
N6 Fe1 N5 C22 -179.61(17) . . . . ?
N6 Fe1 N5 C27 4.63(15) . . . . ?
C1 C3 C4 S1 86.48(18) . . . . ?
C2 C3 C4 S1 -150.20(15) . . . . ?
C3 N1 C5 S1 -4.5(2) . . . . ?
C3 N1 C5 C6 178.33(17) . . . . ?
C4 S1 C5 N1 -12.49(18) . . . . ?
C4 S1 C5 C6 164.66(17) . . . . ?
C5 S1 C4 C3 23.88(16) . . . . ?
C5 N1 C3 C1 -96.2(2) . . . . ?
C5 N1 C3 C2 141.59(19) . . . . ?
C5 N1 C3 C4 22.8(2) . . . . ?
C5 C6 C7 C8 -179.40(18) . . . . ?
C6 N2 C11 C10 2.8(3) . . . . ?
C6 N2 C11 C12 -175.02(16) . . . . ?
C6 C7 C8 O1 -179.29(18) . . . . ?
C6 C7 C8 C10 3.0(3) . . . . ?
C7 C8 C10 C11 -1.6(3) . . . . ?
C8 C10 C11 N2 -1.3(3) . . . . ?
C8 C10 C11 C12 176.15(18) . . . . ?
C9 O1 C8 C7 -1.4(3) . . . . ?
C9 O1 C8 C10 176.34(18) . . . . ?
C10 C11 C12 S2 -10.8(3) . . . . ?
C10 C11 C12 N3 173.44(19) . . . . ?
C11 N2 C6 C5 176.78(16) . . . . ?
C11 N2 C6 C7 -1.3(3) . . . . ?
C12 S2 C13 C14 -10.72(17) . . . . ?
C12 N3 C14 C13 -12.3(2) . . . . ?
C12 N3 C14 C15 108.1(2) . . . . ?
C12 N3 C14 C16 -132.42(19) . . . . ?
C13 S2 C12 N3 4.33(18) . . . . ?
C13 S2 C12 C11 -171.47(17) . . . . ?
C14 N3 C12 S2 4.3(2) . . . . ?
C14 N3 C12 C11 -179.85(17) . . . . ?
C17 C19 C20 S3 -88.55(19) . . . . ?
C18 C19 C20 S3 148.12(16) . . . . ?
C19 N4 C21 S3 2.9(3) . . . . ?
C19 N4 C21 C22 -174.99(18) . . . . ?
C20 S3 C21 N4 12.9(2) . . . . ?
C20 S3 C21 C22 -169.26(19) . . . . ?
C21 S3 C20 C19 -22.97(17) . . . . ?
C21 N4 C19 C17 99.1(2) . . . . ?
C21 N4 C19 C18 -139.7(2) . . . . ?
C21 N4 C19 C20 -20.7(2) . . . . ?
C21 C22 C23 C24 -178.5(2) . . . . ?
C22 N5 C27 C26 1.2(3) . . . . ?
C22 N5 C27 C28 -178.17(18) . . . . ?
C22 C23 C24 O2 -177.80(19) . . . . ?
C22 C23 C24 C26 1.9(3) . . . . ?
C23 C24 C26 C27 -2.9(3) . . . . ?
C24 C26 C27 N5 1.4(3) . . . . ?
C24 C26 C27 C28 -179.34(19) . . . . ?
C25 O2 C24 C23 -179.5(2) . . . . ?
C25 O2 C24 C26 0.8(3) . . . . ?
C26 C27 C28 S4 -4.3(3) . . . . ?
C26 C27 C28 N6 176.7(2) . . . . ?
C27 N5 C22 C21 177.04(18) . . . . ?
C27 N5 C22 C23 -2.3(3) . . . . ?
C28 S4 C29 C30 -20.15(17) . . . . ?
C28 N6 C30 C29 -20.4(2) . . . . ?
C28 N6 C30 C31 -140.13(19) . . . . ?
C28 N6 C30 C32 98.4(2) . . . . ?
C29 S4 C28 N6 9.75(19) . . . . ?
C29 S4 C28 C27 -169.30(18) . . . . ?
C30 N6 C28 S4 5.2(2) . . . . ?
C30 N6 C28 C27 -175.75(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and ether'
_chemical_compound_source        none
_exptl_crystal_preparation       'Magnetic properties'
