# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_fetpadto_90k_1stheat_0m
_database_code_depnum_ccdc_archive 'CCDC 2108397'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-10
_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            ?
_chemical_name_systematic        
'[μ-ethanebis(thioic S-acid)ato]-bis{1-(pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine}-di-iron diperchlorate'
_chemical_formula_moiety         'C38 H36 Fe2 N8 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N8 O10 S2'
_chemical_formula_weight         1011.47
_chemical_melting_point          458
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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3104(10)
_cell_length_b                   13.5947(15)
_cell_length_c                   16.6268(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.270(3)
_cell_angle_gamma                90
_cell_volume                     2056.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8859.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3501
_reflns_number_total             4329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0015(4)
_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   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.103
_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)+(0.0192P)²+8.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O2, S1}
{S2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(S1)
Uanis(S2) = Uanis(O1)
4. Others
 Sof(O2)=Sof(S2)=1-FVAR(1)
 Sof(S1)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C13(H13A,H13B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C15(H15), C17(H17), C2(H2), C9(H9), C5(H5), C3(H3), C4(H4),
 C11(H11), C16(H16), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.60097(7) -0.11573(5) 0.38206(4) 0.02768(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01559(13) -0.08368(9) 0.16806(9) 0.0452(3) Uani 1 1 d . . . . .
S1 S 0.5945(2) 0.01089(15) 0.62454(11) 0.0594(8) Uani 0.672(9) 1 d . . P . .
O2 O 0.5945(2) 0.01089(15) 0.62454(11) 0.0594(8) Uani 0.328(9) 1 d . . P . .
O1 O 0.6533(3) -0.0874(2) 0.50919(17) 0.0622(11) Uani 0.672(9) 1 d . . P . .
S2 S 0.6533(3) -0.0874(2) 0.50919(17) 0.0622(11) Uani 0.328(9) 1 d . . P . .
O3 O 1.0874(3) -0.1403(2) 0.2389(2) 0.0410(8) Uani 1 1 d . . . . .
N2 N 0.5539(4) -0.1491(2) 0.2626(2) 0.0247(7) Uani 1 1 d . . . . .
N1 N 0.7527(4) -0.0151(3) 0.3680(2) 0.0299(8) Uani 1 1 d . . . . .
N4 N 0.7774(4) -0.2083(3) 0.3857(2) 0.0294(8) Uani 1 1 d . . . . .
N3 N 0.4997(4) -0.2433(2) 0.39758(19) 0.0252(7) Uani 1 1 d . . . . .
O5 O 1.0904(5) 0.0060(3) 0.1659(3) 0.0727(13) Uani 1 1 d . . . . .
C18 C 0.5933(5) -0.3199(3) 0.4164(3) 0.0307(10) Uani 1 1 d . . . . .
O4 O 0.8689(4) -0.0631(4) 0.1773(4) 0.103(2) Uani 1 1 d . . . . .
C14 C 0.3548(5) -0.2620(3) 0.3796(2) 0.0306(9) Uani 1 1 d . . . . .
H14 H 0.290157 -0.209679 0.365255 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8931(5) -0.0480(3) 0.3889(3) 0.0346(10) Uani 1 1 d . . . . .
C8 C 0.4300(5) -0.1226(3) 0.2089(3) 0.0343(10) Uani 1 1 d . . . . .
H8 H 0.367696 -0.076841 0.225242 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6445(5) -0.2145(3) 0.2391(3) 0.0308(10) Uani 1 1 d . . . . .
C15 C 0.2973(5) -0.3556(4) 0.3813(3) 0.0379(11) Uani 1 1 d . . . . .
H15 H 0.196259 -0.366029 0.369489 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7537(5) -0.2932(3) 0.4366(3) 0.0377(11) Uani 1 1 d . . . . .
H19A H 0.783673 -0.276639 0.494533 0.045 Uiso 1 1 calc R U . . .
H19B H 0.812171 -0.348702 0.425592 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7829(5) -0.2385(3) 0.2992(3) 0.0338(10) Uani 1 1 d . . . . .
H13A H 0.864504 -0.205403 0.282915 0.041 Uiso 1 1 calc R U . . .
H13B H 0.800376 -0.308773 0.298070 0.041 Uiso 1 1 calc R U . . .
O6 O 1.0121(6) -0.1387(4) 0.0963(3) 0.0944(19) Uani 1 1 d . . . . .
C17 C 0.5429(6) -0.4155(3) 0.4188(3) 0.0418(12) Uani 1 1 d . . . . .
H17 H 0.609153 -0.467127 0.432273 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9096(5) -0.1502(4) 0.4222(3) 0.0426(12) Uani 1 1 d . . . . .
H7A H 0.996089 -0.180595 0.409154 0.051 Uiso 1 1 calc R U . . .
H7B H 0.921943 -0.148623 0.481618 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7284(5) 0.0759(3) 0.3389(3) 0.0366(10) Uani 1 1 d . . . . .
H2 H 0.631783 0.097747 0.323766 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5635(6) -0.0220(4) 0.5312(3) 0.0475(15) Uani 1 1 d . . . . .
C9 C 0.3931(6) -0.1611(4) 0.1311(3) 0.0483(14) Uani 1 1 d . . . . .
H9 H 0.306403 -0.142267 0.095443 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0097(5) 0.0111(4) 0.3801(3) 0.0461(13) Uani 1 1 d . . . . .
H5 H 1.105609 -0.012401 0.393565 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8397(6) 0.1395(4) 0.3299(3) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.818768 0.203088 0.310290 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9809(6) 0.1065(4) 0.3507(3) 0.0495(14) Uani 1 1 d . . . . .
H4 H 1.057965 0.147756 0.345317 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6125(6) -0.2545(4) 0.1605(3) 0.0464(13) Uani 1 1 d . . . . .
H11 H 0.676587 -0.299345 0.144623 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3946(6) -0.4333(4) 0.4011(3) 0.0451(13) Uani 1 1 d . . . . .
H16 H 0.359501 -0.497171 0.402471 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4856(6) -0.2276(5) 0.1064(3) 0.0542(16) Uani 1 1 d . . . . .
H10 H 0.462739 -0.254163 0.053695 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.296(2) 3_656 ?
Fe1 S2 2.101(3) . ?
Fe1 N2 1.993(3) . ?
Fe1 N1 2.016(4) . ?
Fe1 N4 2.060(4) . ?
Fe1 N3 2.017(3) . ?
Cl1 O3 1.446(3) . ?
Cl1 O5 1.408(4) . ?
Cl1 O4 1.434(4) . ?
Cl1 O6 1.403(5) . ?
O2 C1 1.582(5) . ?
S2 C1 1.325(7) . ?
N2 C8 1.349(5) . ?
N2 C12 1.340(5) . ?
N1 C6 1.355(6) . ?
N1 C2 1.330(6) . ?
N4 C19 1.477(6) . ?
N4 C13 1.506(6) . ?
N4 C7 1.479(5) . ?
N3 C18 1.351(5) . ?
N3 C14 1.342(5) . ?
C18 C19 1.504(6) . ?
C18 C17 1.385(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C6 C7 1.491(7) . ?
C6 C5 1.384(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(7) . ?
C12 C13 1.490(6) . ?
C12 C11 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.371(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(7) . ?
C1 C1 1.520(10) 3_656 ?
C9 H9 0.9300 . ?
C9 C10 1.370(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(8) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.374(8) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Fe1 S1 86.93(10) . 3_656 ?
N2 Fe1 S1 95.13(11) . 3_656 ?
N2 Fe1 S2 177.34(14) . . ?
N2 Fe1 N1 92.84(14) . . ?
N2 Fe1 N4 83.99(14) . . ?
N2 Fe1 N3 85.53(13) . . ?
N1 Fe1 S1 98.13(11) . 3_656 ?
N1 Fe1 S2 88.54(12) . . ?
N1 Fe1 N4 80.99(14) . . ?
N1 Fe1 N3 163.10(15) . . ?
N4 Fe1 S1 178.71(12) . 3_656 ?
N4 Fe1 S2 93.98(13) . . ?
N3 Fe1 S1 98.77(11) . 3_656 ?
N3 Fe1 S2 92.49(12) . . ?
N3 Fe1 N4 82.11(14) . . ?
O5 Cl1 O3 109.6(2) . . ?
O5 Cl1 O4 108.7(3) . . ?
O4 Cl1 O3 107.6(3) . . ?
O6 Cl1 O3 109.4(2) . . ?
O6 Cl1 O5 111.3(3) . . ?
O6 Cl1 O4 110.2(4) . . ?
C1 O2 Fe1 98.7(3) . 3_656 ?
C1 S2 Fe1 112.1(3) . . ?
C8 N2 Fe1 125.1(3) . . ?
C12 N2 Fe1 115.0(3) . . ?
C12 N2 C8 119.1(4) . . ?
C6 N1 Fe1 114.1(3) . . ?
C2 N1 Fe1 127.2(3) . . ?
C2 N1 C6 118.7(4) . . ?
C19 N4 Fe1 106.2(3) . . ?
C19 N4 C13 111.9(3) . . ?
C19 N4 C7 113.2(4) . . ?
C13 N4 Fe1 109.1(3) . . ?
C7 N4 Fe1 105.9(3) . . ?
C7 N4 C13 110.1(4) . . ?
C18 N3 Fe1 113.3(3) . . ?
C14 N3 Fe1 127.5(3) . . ?
C14 N3 C18 118.3(4) . . ?
N3 C18 C19 115.3(4) . . ?
N3 C18 C17 121.6(4) . . ?
C17 C18 C19 123.1(4) . . ?
N3 C14 H14 118.5 . . ?
N3 C14 C15 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
N1 C6 C7 114.9(4) . . ?
N1 C6 C5 121.1(5) . . ?
C5 C6 C7 124.0(4) . . ?
N2 C8 H8 119.0 . . ?
N2 C8 C9 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
N2 C12 C13 117.2(4) . . ?
N2 C12 C11 120.8(4) . . ?
C11 C12 C13 121.9(4) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
N4 C19 C18 108.8(3) . . ?
N4 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N4 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C12 C13 N4 112.4(3) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
N4 C7 C6 109.5(4) . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.2(5) . . ?
C3 C2 H2 118.4 . . ?
S2 C1 O2 117.8(4) . . ?
S2 C1 C1 121.4(6) . 3_656 ?
C1 C1 O2 120.8(7) 3_656 . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?

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 O2 C1 S2 -178.1(3) 3_656 . . . ?
Fe1 O2 C1 C1 3.3(5) 3_656 . . 3_656 ?
Fe1 S2 C1 O2 -176.9(2) . . . . ?
Fe1 S2 C1 C1 1.8(6) . . . 3_656 ?
Fe1 N2 C8 C9 -169.0(4) . . . . ?
Fe1 N2 C12 C13 -11.8(5) . . . . ?
Fe1 N2 C12 C11 170.8(4) . . . . ?
Fe1 N1 C6 C7 -2.9(5) . . . . ?
Fe1 N1 C6 C5 177.8(4) . . . . ?
Fe1 N1 C2 C3 -178.8(3) . . . . ?
Fe1 N4 C19 C18 39.9(4) . . . . ?
Fe1 N4 C13 C12 -13.7(4) . . . . ?
Fe1 N4 C7 C6 -40.5(4) . . . . ?
Fe1 N3 C18 C19 10.3(5) . . . . ?
Fe1 N3 C18 C17 -171.5(4) . . . . ?
Fe1 N3 C14 C15 170.3(3) . . . . ?
N2 C8 C9 C10 -0.8(7) . . . . ?
N2 C12 C13 N4 17.2(6) . . . . ?
N2 C12 C11 C10 -0.6(7) . . . . ?
N1 C6 C7 N4 29.8(6) . . . . ?
N1 C6 C5 C4 1.3(7) . . . . ?
N1 C2 C3 C4 1.2(7) . . . . ?
N3 C18 C19 N4 -34.5(5) . . . . ?
N3 C18 C17 C16 0.5(7) . . . . ?
N3 C14 C15 C16 -1.2(7) . . . . ?
C18 N3 C14 C15 1.6(6) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C14 N3 C18 C19 -179.4(4) . . . . ?
C14 N3 C18 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C6 N1 C2 C3 -1.0(6) . . . . ?
C6 C5 C4 C3 -1.1(8) . . . . ?
C8 N2 C12 C13 177.6(4) . . . . ?
C8 N2 C12 C11 0.2(6) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C12 N2 C8 C9 0.5(6) . . . . ?
C12 C11 C10 C9 0.3(8) . . . . ?
C19 N4 C13 C12 103.6(4) . . . . ?
C19 N4 C7 C6 -156.4(4) . . . . ?
C19 C18 C17 C16 178.6(4) . . . . ?
C13 N4 C19 C18 -79.1(4) . . . . ?
C13 N4 C7 C6 77.4(5) . . . . ?
C13 C12 C11 C10 -177.9(5) . . . . ?
C17 C18 C19 N4 147.3(4) . . . . ?
C7 N4 C19 C18 155.8(4) . . . . ?
C7 N4 C13 C12 -129.5(4) . . . . ?
C7 C6 C5 C4 -177.9(5) . . . . ?
C2 N1 C6 C7 179.0(4) . . . . ?
C2 N1 C6 C5 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C5 C6 C7 N4 -151.0(4) . . . . ?
C11 C12 C13 N4 -165.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
_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_fetpadto_400k_1stheat_0m
_database_code_depnum_ccdc_archive 'CCDC 2108400'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_fetpadto_400k_1stheat_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: These alerts are generated because there are a few reflections at the large-angle owing to the high-measured temperature of 400 K.
;
# Added during the CSD deposition process: Monday 26 June 2023 12:23 PM
# end Validation Reply Form

_audit_creation_date             2022-04-12
_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            ?
_chemical_name_systematic        
'[μ-ethanebis(thioic S-acid)ato]-bis{1-(pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine}-di-iron diperchlorate'
_chemical_formula_moiety         'C38 H36 Fe2 N8 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N8 O10 S2'
_chemical_formula_weight         1011.47
_chemical_melting_point          458
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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5293(15)
_cell_length_b                   13.955(2)
_cell_length_c                   17.003(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.716(4)
_cell_angle_gamma                90
_cell_volume                     2187.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    400
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8473.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18324
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.986
_diffrn_reflns_theta_max         23.986
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      400
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2450
_reflns_number_total             3402
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.051
_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)+(0.0683P)²+2.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O2, S1}
{S2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(S1)
Uanis(S2) = Uanis(O1)
4. Others
 Sof(O2)=Sof(S2)=1-FVAR(1)
 Sof(S1)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C13(H13A,H13B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C5(H5), C11(H11), C2(H2), C15(H15), C10(H10),
 C17(H17), C4(H4), C3(H3), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.58954(7) -0.11679(5) 0.37875(4) 0.0554(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0050(2) -0.09189(16) 0.15719(16) 0.1197(7) Uani 1 1 d . . . . .
S1 S 0.60666(18) 0.01042(14) 0.62748(11) 0.0818(8) Uani 0.748(9) 1 d . . P . .
O2 O 0.60666(18) 0.01042(14) 0.62748(11) 0.0818(8) Uani 0.252(9) 1 d . . P . .
O1 O 0.6363(4) -0.0847(3) 0.5079(2) 0.0992(14) Uani 0.748(9) 1 d . . P . .
S2 S 0.6363(4) -0.0847(3) 0.5079(2) 0.0992(14) Uani 0.252(9) 1 d . . P . .
N2 N 0.5433(4) -0.1581(3) 0.2537(2) 0.0620(10) Uani 1 1 d . . . . .
N4 N 0.7747(4) -0.2159(3) 0.3817(3) 0.0685(11) Uani 1 1 d . . . . .
N1 N 0.7653(4) -0.0230(3) 0.3716(3) 0.0702(11) Uani 1 1 d . . . . .
N3 N 0.4993(5) -0.2562(3) 0.3941(2) 0.0669(11) Uani 1 1 d . . . . .
C1 C 0.5638(5) -0.0221(3) 0.5320(3) 0.0528(11) Uani 1 1 d . . . . .
C18 C 0.5960(7) -0.3276(4) 0.4098(3) 0.0798(16) Uani 1 1 d . . . . .
C6 C 0.8971(6) -0.0618(5) 0.3919(4) 0.0786(16) Uani 1 1 d . . . . .
C12 C 0.6372(6) -0.2192(4) 0.2351(3) 0.0676(13) Uani 1 1 d . . . . .
C8 C 0.4217(7) -0.1381(4) 0.1979(3) 0.0778(15) Uani 1 1 d . . . . .
H8 H 0.355765 -0.096007 0.211416 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3888(8) -0.1773(5) 0.1204(4) 0.0930(18) Uani 1 1 d . . . . .
H9 H 0.302559 -0.162470 0.082484 0.112 Uiso 1 1 calc R U . . .
C19 C 0.7526(7) -0.3003(4) 0.4291(4) 0.0928(18) Uani 1 1 d . . . . .
H19A H 0.786684 -0.286262 0.486716 0.111 Uiso 1 1 calc R U . . .
H19B H 0.808906 -0.353658 0.416941 0.111 Uiso 1 1 calc R U . . .
C14 C 0.3588(7) -0.2773(4) 0.3787(3) 0.0837(16) Uani 1 1 d . . . . .
H14 H 0.291551 -0.227617 0.367323 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7754(6) -0.2401(4) 0.2962(3) 0.0843(17) Uani 1 1 d . . . . .
H13A H 0.852807 -0.204429 0.281973 0.101 Uiso 1 1 calc R U . . .
H13B H 0.797130 -0.307700 0.293537 0.101 Uiso 1 1 calc R U . . .
C5 C 1.0184(7) -0.0088(7) 0.3869(5) 0.113(2) Uani 1 1 d . . . . .
H5 H 1.110175 -0.036589 0.400532 0.135 Uiso 1 1 calc R U . . .
O3 O 1.0767(7) -0.1475(5) 0.2291(4) 0.169(2) Uani 1 1 d . . . . .
C11 C 0.6106(8) -0.2599(5) 0.1588(4) 0.0950(19) Uani 1 1 d . . . . .
H11 H 0.676947 -0.302294 0.146122 0.114 Uiso 1 1 calc R U . . .
C2 C 0.7513(7) 0.0683(5) 0.3464(4) 0.0861(17) Uani 1 1 d . . . . .
H2 H 0.658718 0.094823 0.331819 0.103 Uiso 1 1 calc R U . . .
C15 C 0.3095(9) -0.3694(6) 0.3790(5) 0.112(2) Uani 1 1 d . . . . .
H15 H 0.210636 -0.382557 0.367415 0.135 Uiso 1 1 calc R U . . .
C7 C 0.9060(6) -0.1617(5) 0.4213(4) 0.0928(19) Uani 1 1 d . . . . .
H7A H 0.990163 -0.192474 0.410200 0.111 Uiso 1 1 calc R U . . .
H7B H 0.917994 -0.161924 0.479687 0.111 Uiso 1 1 calc R U . . .
C10 C 0.4859(9) -0.2373(6) 0.1022(4) 0.112(2) Uani 1 1 d . . . . .
H10 H 0.467848 -0.263721 0.050362 0.134 Uiso 1 1 calc R U . . .
C17 C 0.5511(10) -0.4220(5) 0.4109(5) 0.113(2) Uani 1 1 d . . . . .
H17 H 0.619073 -0.471296 0.421330 0.136 Uiso 1 1 calc R U . . .
C4 C 1.0010(10) 0.0841(8) 0.3620(6) 0.130(3) Uani 1 1 d . . . . .
H4 H 1.081335 0.120385 0.359093 0.156 Uiso 1 1 calc R U . . .
C3 C 0.8653(10) 0.1242(5) 0.3411(5) 0.112(2) Uani 1 1 d . . . . .
H3 H 0.851760 0.187584 0.323792 0.135 Uiso 1 1 calc R U . . .
C16 C 0.4099(12) -0.4418(6) 0.3968(5) 0.129(3) Uani 1 1 d . . . . .
H16 H 0.379453 -0.504783 0.399185 0.155 Uiso 1 1 calc R U . . .
O5 O 1.0724(10) -0.0067(6) 0.1611(6) 0.248(5) Uani 1 1 d . . . . .
O6 O 1.0247(12) -0.1398(8) 0.0928(6) 0.261(5) Uani 1 1 d . . . . .
O4 O 0.8663(8) -0.0824(7) 0.1556(8) 0.288(6) 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
Fe1 S1 2.3685(18) 3_656 ?
Fe1 S2 2.173(3) . ?
Fe1 N2 2.138(4) . ?
Fe1 N4 2.233(4) . ?
Fe1 N1 2.153(4) . ?
Fe1 N3 2.169(4) . ?
Cl1 O3 1.463(6) . ?
Cl1 O5 1.345(7) . ?
Cl1 O6 1.336(10) . ?
Cl1 O4 1.322(7) . ?
O2 C1 1.635(5) . ?
S2 C1 1.246(5) . ?
N2 C12 1.331(6) . ?
N2 C8 1.327(7) . ?
N4 C19 1.473(7) . ?
N4 C13 1.493(7) . ?
N4 C7 1.471(7) . ?
N1 C6 1.330(7) . ?
N1 C2 1.341(7) . ?
N3 C18 1.338(7) . ?
N3 C14 1.331(7) . ?
C1 C1 1.540(9) 3_656 ?
C18 C19 1.494(8) . ?
C18 C17 1.386(9) . ?
C6 C5 1.393(8) . ?
C6 C7 1.476(9) . ?
C12 C13 1.485(7) . ?
C12 C11 1.379(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.370(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.361(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.363(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.335(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(11) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Fe1 S1 82.70(10) . 3_656 ?
S2 Fe1 N4 98.44(14) . . ?
N2 Fe1 S1 99.42(12) . 3_656 ?
N2 Fe1 S2 176.23(15) . . ?
N2 Fe1 N4 79.48(16) . . ?
N2 Fe1 N1 94.27(15) . . ?
N2 Fe1 N3 83.69(15) . . ?
N4 Fe1 S1 178.66(13) . 3_656 ?
N1 Fe1 S1 103.48(13) . 3_656 ?
N1 Fe1 S2 88.23(15) . . ?
N1 Fe1 N4 75.89(17) . . ?
N1 Fe1 N3 152.82(17) . . ?
N3 Fe1 S1 103.59(13) . 3_656 ?
N3 Fe1 S2 92.79(14) . . ?
N3 Fe1 N4 77.10(16) . . ?
O5 Cl1 O3 108.1(5) . . ?
O6 Cl1 O3 106.6(5) . . ?
O6 Cl1 O5 108.5(7) . . ?
O4 Cl1 O3 108.8(6) . . ?
O4 Cl1 O5 112.1(7) . . ?
O4 Cl1 O6 112.4(8) . . ?
C1 O2 Fe1 97.74(18) . 3_656 ?
C1 S2 Fe1 119.2(3) . . ?
C12 N2 Fe1 115.3(3) . . ?
C8 N2 Fe1 125.1(4) . . ?
C8 N2 C12 118.9(4) . . ?
C19 N4 Fe1 106.6(3) . . ?
C19 N4 C13 112.9(5) . . ?
C13 N4 Fe1 108.5(3) . . ?
C7 N4 Fe1 105.5(3) . . ?
C7 N4 C19 112.6(5) . . ?
C7 N4 C13 110.4(4) . . ?
C6 N1 Fe1 115.8(4) . . ?
C6 N1 C2 118.8(5) . . ?
C2 N1 Fe1 125.4(4) . . ?
C18 N3 Fe1 114.8(4) . . ?
C14 N3 Fe1 125.8(4) . . ?
C14 N3 C18 118.8(5) . . ?
S2 C1 O2 120.2(4) . . ?
S2 C1 C1 117.0(5) . 3_656 ?
C1 C1 O2 122.9(5) 3_656 . ?
N3 C18 C19 116.9(5) . . ?
N3 C18 C17 120.8(6) . . ?
C17 C18 C19 122.3(6) . . ?
N1 C6 C5 120.8(7) . . ?
N1 C6 C7 116.2(5) . . ?
C5 C6 C7 123.0(6) . . ?
N2 C12 C13 119.3(4) . . ?
N2 C12 C11 120.9(5) . . ?
C11 C12 C13 119.8(5) . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.7(6) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 H9 121.2 . . ?
N4 C19 C18 111.0(5) . . ?
N4 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C15 122.4(7) . . ?
C15 C14 H14 118.8 . . ?
N4 C13 H13A 108.6 . . ?
N4 C13 H13B 108.6 . . ?
C12 C13 N4 114.5(4) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 H5 120.5 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.4(7) . . ?
C3 C2 H2 118.3 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(7) . . ?
C16 C15 H15 120.9 . . ?
N4 C7 C6 111.2(5) . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C10 C11 120.7(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 H17 120.2 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 117.7(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?

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 O2 C1 S2 -175.7(3) 3_656 . . . ?
Fe1 O2 C1 C1 4.9(5) 3_656 . . 3_656 ?
Fe1 S2 C1 O2 -174.3(2) . . . . ?
Fe1 S2 C1 C1 5.2(6) . . . 3_656 ?
Fe1 N2 C12 C13 -10.4(6) . . . . ?
Fe1 N2 C12 C11 172.4(4) . . . . ?
Fe1 N2 C8 C9 -171.1(4) . . . . ?
Fe1 N4 C19 C18 39.7(6) . . . . ?
Fe1 N4 C13 C12 -17.3(6) . . . . ?
Fe1 N4 C7 C6 -42.1(5) . . . . ?
Fe1 N1 C6 C5 177.8(5) . . . . ?
Fe1 N1 C6 C7 -3.6(6) . . . . ?
Fe1 N1 C2 C3 -178.4(5) . . . . ?
Fe1 N3 C18 C19 10.5(6) . . . . ?
Fe1 N3 C18 C17 -171.8(5) . . . . ?
Fe1 N3 C14 C15 170.7(5) . . . . ?
N2 C12 C13 N4 19.4(7) . . . . ?
N2 C12 C11 C10 -0.3(9) . . . . ?
N2 C8 C9 C10 -0.4(10) . . . . ?
N1 C6 C5 C4 0.9(10) . . . . ?
N1 C6 C7 N4 32.4(7) . . . . ?
N1 C2 C3 C4 0.6(11) . . . . ?
N3 C18 C19 N4 -35.2(7) . . . . ?
N3 C18 C17 C16 -0.6(11) . . . . ?
N3 C14 C15 C16 0.8(11) . . . . ?
C18 N3 C14 C15 0.6(9) . . . . ?
C18 C17 C16 C15 2.0(13) . . . . ?
C6 N1 C2 C3 -0.6(9) . . . . ?
C6 C5 C4 C3 -0.8(12) . . . . ?
C12 N2 C8 C9 -0.8(8) . . . . ?
C12 C11 C10 C9 -1.0(11) . . . . ?
C8 N2 C12 C13 178.4(5) . . . . ?
C8 N2 C12 C11 1.2(8) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
C19 N4 C13 C12 100.6(6) . . . . ?
C19 N4 C7 C6 -158.0(5) . . . . ?
C19 C18 C17 C16 176.9(7) . . . . ?
C14 N3 C18 C19 -178.3(5) . . . . ?
C14 N3 C18 C17 -0.6(8) . . . . ?
C14 C15 C16 C17 -2.1(13) . . . . ?
C13 N4 C19 C18 -79.3(6) . . . . ?
C13 N4 C7 C6 74.8(6) . . . . ?
C13 C12 C11 C10 -177.5(6) . . . . ?
C5 C6 C7 N4 -149.1(6) . . . . ?
C5 C4 C3 C2 0.1(12) . . . . ?
C11 C12 C13 N4 -163.4(5) . . . . ?
C2 N1 C6 C5 -0.2(8) . . . . ?
C2 N1 C6 C7 178.4(5) . . . . ?
C7 N4 C19 C18 154.9(5) . . . . ?
C7 N4 C13 C12 -132.4(5) . . . . ?
C7 C6 C5 C4 -177.6(7) . . . . ?
C17 C18 C19 N4 147.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_fetpadto_90k_1stcool_0m
_database_code_depnum_ccdc_archive 'CCDC 2108398'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_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            ?
_chemical_name_systematic        
'[μ-ethanebis(thioic S-acid)ato]-bis{1-(pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine}-di-iron diperchlorate'
_chemical_formula_moiety         'C38 H36 Fe2 N8 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N8 O10 S2'
_chemical_formula_weight         1011.47
_chemical_melting_point          458
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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2720(18)
_cell_length_b                   13.600(3)
_cell_length_c                   16.515(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.876(6)
_cell_angle_gamma                90
_cell_volume                     2037.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17554
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             4438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.042
_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)+(0.0341P)²+6.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O2, S1}
{S2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(S1)
Uanis(S2) = Uanis(O1)
4. Others
 Sof(O2)=Sof(S2)=1-FVAR(1)
 Sof(S1)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C13(H13a,H13b), C7(H7a,H7b)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C17(H17), C14(H14), C5(H5), C2(H2), C9(H9), C16(H16),
 C11(H11), C4(H4), C10(H10), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.59843(6) -0.11506(4) 0.37972(3) 0.02312(16) Uani 1 1 d . . . . .
Cl1 Cl 1.01836(11) -0.08193(8) 0.16487(7) 0.0351(3) Uani 1 1 d . . . . .
S1 S 0.60084(16) 0.01114(11) 0.62661(8) 0.0406(6) Uani 0.728(9) 1 d . . P . .
O2 O 0.60084(16) 0.01114(11) 0.62661(8) 0.0406(6) Uani 0.272(9) 1 d . . P . .
O1 O 0.6434(3) -0.0860(3) 0.50329(19) 0.0714(12) Uani 0.728(9) 1 d . . P . .
S2 S 0.6434(3) -0.0860(3) 0.50329(19) 0.0714(12) Uani 0.272(9) 1 d . . P . .
O3 O 1.0894(3) -0.1373(2) 0.23661(18) 0.0345(7) Uani 1 1 d . . . . .
N2 N 0.5547(3) -0.1495(2) 0.25987(18) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.7771(3) -0.2066(2) 0.38441(19) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.4983(3) -0.2438(2) 0.39596(17) 0.0208(6) Uani 1 1 d . . . . .
N1 N 0.7509(3) -0.0141(2) 0.36596(19) 0.0256(7) Uani 1 1 d . . . . .
O5 O 1.0932(5) 0.0078(3) 0.1625(2) 0.0645(11) Uani 1 1 d . . . . .
C18 C 0.5930(4) -0.3191(3) 0.4156(2) 0.0248(8) Uani 1 1 d . . . . .
C6 C 0.8909(4) -0.0457(3) 0.3879(2) 0.0276(9) Uani 1 1 d . . . . .
C8 C 0.4309(4) -0.1245(3) 0.2051(2) 0.0285(9) Uani 1 1 d . . . . .
H8 H 0.367277 -0.078645 0.220700 0.034 Uiso 1 1 calc R U . . .
O4 O 0.8704(4) -0.0621(3) 0.1730(3) 0.0890(17) Uani 1 1 d . . . . .
C15 C 0.2978(5) -0.3572(3) 0.3814(2) 0.0315(10) Uani 1 1 d . . . . .
H15 H 0.196685 -0.368424 0.370175 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5450(5) -0.4152(3) 0.4180(3) 0.0328(10) Uani 1 1 d . . . . .
H17 H 0.612559 -0.466193 0.430931 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6473(4) -0.2149(3) 0.2374(2) 0.0256(8) Uani 1 1 d . . . . .
C19 C 0.7532(4) -0.2909(3) 0.4363(3) 0.0310(9) Uani 1 1 d . . . . .
H19A H 0.781306 -0.273323 0.494364 0.037 Uiso 1 1 calc R U . . .
H19B H 0.813393 -0.346079 0.426200 0.037 Uiso 1 1 calc R U . . .
O6 O 1.0178(6) -0.1380(3) 0.0931(2) 0.0805(15) Uani 1 1 d . . . . .
C13 C 0.7853(4) -0.2371(3) 0.2984(3) 0.0288(9) Uani 1 1 d . . . . .
H13A H 0.866955 -0.203428 0.282039 0.035 Uiso 1 1 calc R U . . .
H13B H 0.804431 -0.307227 0.297799 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9085(4) -0.1477(3) 0.4222(3) 0.0337(10) Uani 1 1 d . . . . .
H7A H 0.996645 -0.177530 0.409981 0.040 Uiso 1 1 calc R U . . .
H7B H 0.918555 -0.145768 0.481839 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3531(4) -0.2628(3) 0.3788(2) 0.0262(8) Uani 1 1 d . . . . .
H14 H 0.287455 -0.210941 0.364560 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0092(5) 0.0136(4) 0.3802(3) 0.0393(11) Uani 1 1 d . . . . .
H5 H 1.105292 -0.009830 0.394192 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5647(5) -0.0221(4) 0.5301(2) 0.0353(11) Uani 1 1 d . . . . .
C2 C 0.7260(5) 0.0774(3) 0.3362(3) 0.0331(9) Uani 1 1 d . . . . .
H2 H 0.628957 0.098538 0.319848 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3957(5) -0.1647(4) 0.1268(3) 0.0412(11) Uani 1 1 d . . . . .
H9 H 0.309587 -0.146525 0.090264 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3962(5) -0.4344(3) 0.4012(3) 0.0381(11) Uani 1 1 d . . . . .
H16 H 0.362014 -0.498446 0.403006 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6173(5) -0.2568(4) 0.1589(3) 0.0405(11) Uani 1 1 d . . . . .
H11 H 0.682936 -0.301513 0.143795 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9802(5) 0.1090(4) 0.3511(3) 0.0427(12) Uani 1 1 d . . . . .
H4 H 1.057588 0.150853 0.346614 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4902(6) -0.2320(4) 0.1039(3) 0.0466(13) Uani 1 1 d . . . . .
H10 H 0.468437 -0.260506 0.051588 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8375(5) 0.1413(3) 0.3289(3) 0.0380(11) Uani 1 1 d . . . . .
H3 H 0.816595 0.204994 0.309449 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.3113(17) 3_656 ?
Fe1 S2 2.036(3) . ?
Fe1 N2 1.993(3) . ?
Fe1 N4 2.061(3) . ?
Fe1 N3 2.025(3) . ?
Fe1 N1 2.017(3) . ?
Cl1 O3 1.443(3) . ?
Cl1 O5 1.409(3) . ?
Cl1 O4 1.431(4) . ?
Cl1 O6 1.409(4) . ?
O2 C1 1.624(4) . ?
S2 C1 1.272(6) . ?
N2 C8 1.351(5) . ?
N2 C12 1.340(5) . ?
N4 C19 1.476(5) . ?
N4 C13 1.497(5) . ?
N4 C7 1.484(5) . ?
N3 C18 1.345(5) . ?
N3 C14 1.342(5) . ?
N1 C6 1.344(5) . ?
N1 C2 1.340(5) . ?
C18 C17 1.383(6) . ?
C18 C19 1.503(5) . ?
C6 C7 1.495(6) . ?
C6 C5 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(6) . ?
C15 C16 1.385(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(6) . ?
C12 C13 1.488(5) . ?
C12 C11 1.391(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.391(7) . ?
C1 C1 1.516(9) 3_656 ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Fe1 S1 85.63(11) . 3_656 ?
S2 Fe1 N4 94.70(13) . . ?
N2 Fe1 S1 95.83(10) . 3_656 ?
N2 Fe1 S2 177.58(13) . . ?
N2 Fe1 N4 83.86(12) . . ?
N2 Fe1 N3 85.61(12) . . ?
N2 Fe1 N1 92.98(12) . . ?
N4 Fe1 S1 179.30(10) . 3_656 ?
N3 Fe1 S1 98.66(10) . 3_656 ?
N3 Fe1 S2 92.28(12) . . ?
N3 Fe1 N4 81.95(12) . . ?
N1 Fe1 S1 98.70(10) . 3_656 ?
N1 Fe1 S2 88.69(12) . . ?
N1 Fe1 N4 80.69(13) . . ?
N1 Fe1 N3 162.64(13) . . ?
O5 Cl1 O3 109.3(2) . . ?
O5 Cl1 O4 109.1(3) . . ?
O5 Cl1 O6 111.3(3) . . ?
O4 Cl1 O3 107.8(2) . . ?
O6 Cl1 O3 109.3(2) . . ?
O6 Cl1 O4 110.0(3) . . ?
C1 O2 Fe1 97.1(2) . 3_656 ?
C1 S2 Fe1 117.9(3) . . ?
C8 N2 Fe1 125.2(3) . . ?
C12 N2 Fe1 114.9(2) . . ?
C12 N2 C8 119.1(3) . . ?
C19 N4 Fe1 106.0(2) . . ?
C19 N4 C13 112.2(3) . . ?
C19 N4 C7 112.5(3) . . ?
C13 N4 Fe1 109.2(2) . . ?
C7 N4 Fe1 105.9(2) . . ?
C7 N4 C13 110.6(3) . . ?
C18 N3 Fe1 113.3(2) . . ?
C14 N3 Fe1 127.3(3) . . ?
C14 N3 C18 118.7(3) . . ?
C6 N1 Fe1 114.4(3) . . ?
C2 N1 Fe1 126.9(3) . . ?
C2 N1 C6 118.6(4) . . ?
N3 C18 C17 121.9(4) . . ?
N3 C18 C19 115.2(3) . . ?
C17 C18 C19 122.9(4) . . ?
N1 C6 C7 115.0(3) . . ?
N1 C6 C5 121.8(4) . . ?
C5 C6 C7 123.2(4) . . ?
N2 C8 H8 118.9 . . ?
N2 C8 C9 122.1(4) . . ?
C9 C8 H8 118.9 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
N2 C12 C13 117.3(3) . . ?
N2 C12 C11 120.9(4) . . ?
C11 C12 C13 121.8(4) . . ?
N4 C19 C18 109.0(3) . . ?
N4 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N4 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C12 C13 N4 112.4(3) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N4 C7 C6 109.0(3) . . ?
N4 C7 H7A 109.9 . . ?
N4 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N3 C14 C15 122.2(4) . . ?
N3 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C4 118.3(4) . . ?
C4 C5 H5 120.9 . . ?
S2 C1 O2 121.0(3) . . ?
S2 C1 C1 118.4(5) . 3_656 ?
C1 C1 O2 120.6(6) 3_656 . ?
N1 C2 H2 118.6 . . ?
N1 C2 C3 122.9(4) . . ?
C3 C2 H2 118.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?

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 O2 C1 S2 -176.3(3) 3_656 . . . ?
Fe1 O2 C1 C1 3.4(4) 3_656 . . 3_656 ?
Fe1 S2 C1 O2 -175.5(2) . . . . ?
Fe1 S2 C1 C1 4.9(6) . . . 3_656 ?
Fe1 N2 C8 C9 -168.4(3) . . . . ?
Fe1 N2 C12 C13 -12.4(4) . . . . ?
Fe1 N2 C12 C11 170.1(3) . . . . ?
Fe1 N4 C19 C18 40.3(3) . . . . ?
Fe1 N4 C13 C12 -14.0(4) . . . . ?
Fe1 N4 C7 C6 -40.8(4) . . . . ?
Fe1 N3 C18 C17 -171.0(3) . . . . ?
Fe1 N3 C18 C19 10.3(4) . . . . ?
Fe1 N3 C14 C15 170.7(3) . . . . ?
Fe1 N1 C6 C7 -2.8(4) . . . . ?
Fe1 N1 C6 C5 178.3(3) . . . . ?
Fe1 N1 C2 C3 -179.9(3) . . . . ?
N2 C8 C9 C10 -0.3(6) . . . . ?
N2 C12 C13 N4 17.8(5) . . . . ?
N2 C12 C11 C10 -0.8(7) . . . . ?
N3 C18 C17 C16 -1.0(6) . . . . ?
N3 C18 C19 N4 -34.8(5) . . . . ?
N1 C6 C7 N4 30.0(5) . . . . ?
N1 C6 C5 C4 1.8(6) . . . . ?
N1 C2 C3 C4 1.7(6) . . . . ?
C18 N3 C14 C15 0.7(5) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
C6 N1 C2 C3 -1.5(6) . . . . ?
C6 C5 C4 C3 -1.6(7) . . . . ?
C8 N2 C12 C13 177.5(3) . . . . ?
C8 N2 C12 C11 0.0(6) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C17 C18 C19 N4 146.5(4) . . . . ?
C12 N2 C8 C9 0.6(6) . . . . ?
C12 C11 C10 C9 1.1(7) . . . . ?
C19 N4 C13 C12 103.3(4) . . . . ?
C19 N4 C7 C6 -156.2(3) . . . . ?
C19 C18 C17 C16 177.6(4) . . . . ?
C13 N4 C19 C18 -78.8(4) . . . . ?
C13 N4 C7 C6 77.4(4) . . . . ?
C13 C12 C11 C10 -178.2(4) . . . . ?
C7 N4 C19 C18 155.7(3) . . . . ?
C7 N4 C13 C12 -130.2(3) . . . . ?
C7 C6 C5 C4 -177.0(4) . . . . ?
C14 N3 C18 C17 0.4(5) . . . . ?
C14 N3 C18 C19 -178.3(3) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C5 C6 C7 N4 -151.1(4) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C2 N1 C6 C7 178.6(4) . . . . ?
C2 N1 C6 C5 -0.3(6) . . . . ?
C16 C15 C14 N3 -1.1(6) . . . . ?
C11 C12 C13 N4 -164.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_fetpadto_223k_1stcool_0m
_database_code_depnum_ccdc_archive 'CCDC 2108399'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_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            ?
_chemical_name_systematic        
'[μ-ethanebis(thioic S-acid)ato]-bis{1-(pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine}-di-iron diperchlorate'
_chemical_formula_moiety         'C38 H36 Fe2 N8 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N8 O10 S2'
_chemical_formula_weight         1011.47
_chemical_melting_point          458
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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4258(9)
_cell_length_b                   13.8090(15)
_cell_length_c                   16.7478(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.095(3)
_cell_angle_gamma                90
_cell_volume                     2114.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    223
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9482
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.9011.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3374
_reflns_number_total             4706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+2.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O1B, S1A}
{S1B, O1A}
3. Uiso/Uaniso restraints and constraints
Uanis(O1B) = Uanis(S1A)
Uanis(S1B) = Uanis(O1A)
4. Others
 Sof(O1B)=Sof(S1B)=1-FVAR(1)
 Sof(S1A)=Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C17(H17), C15(H15), C5(H5), C2(H2), C11(H11),
 C10(H10), C16(H16), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.59135(5) -0.11550(3) 0.37816(3) 0.03359(15) Uani 1 1 d . . . . .
Cl1 Cl 1.01050(11) -0.08887(8) 0.16045(8) 0.0667(3) Uani 1 1 d . . . . .
S1A S 0.60534(14) 0.01113(10) 0.62832(8) 0.0641(5) Uani 0.765(7) 1 d . . P . .
O1B O 0.60534(14) 0.01113(10) 0.62832(8) 0.0641(5) Uani 0.235(7) 1 d . . P . .
O1A O 0.6396(3) -0.08464(19) 0.50663(14) 0.0728(10) Uani 0.765(7) 1 d . . P . .
S1B S 0.6396(3) -0.08464(19) 0.50663(14) 0.0728(10) Uani 0.235(7) 1 d . . P . .
N2 N 0.5459(3) -0.1552(2) 0.25363(16) 0.0385(6) Uani 1 1 d . . . . .
N1 N 0.7598(3) -0.0186(2) 0.36809(17) 0.0433(7) Uani 1 1 d . . . . .
N4 N 0.7762(3) -0.2124(2) 0.38205(17) 0.0416(7) Uani 1 1 d . . . . .
N3 N 0.4988(3) -0.2526(2) 0.39338(16) 0.0381(6) Uani 1 1 d . . . . .
O2 O 1.0819(3) -0.1436(2) 0.2325(2) 0.0754(9) Uani 1 1 d . . . . .
C1 C 0.5643(4) -0.0215(3) 0.53156(19) 0.0390(7) Uani 1 1 d . . . . .
C18 C 0.5957(4) -0.3257(3) 0.4112(2) 0.0454(8) Uani 1 1 d . . . . .
C8 C 0.4220(4) -0.1341(3) 0.1975(2) 0.0463(8) Uani 1 1 d . . . . .
H8 H 0.356278 -0.090823 0.211430 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6397(4) -0.2181(3) 0.2341(2) 0.0446(8) Uani 1 1 d . . . . .
C6 C 0.8958(4) -0.0554(3) 0.3894(2) 0.0493(9) Uani 1 1 d . . . . .
C9 C 0.3884(5) -0.1747(3) 0.1193(2) 0.0593(11) Uani 1 1 d . . . . .
H9 H 0.301946 -0.159139 0.081056 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7796(4) -0.2394(3) 0.2964(2) 0.0502(9) Uani 1 1 d . . . . .
H13A H 0.800403 -0.308047 0.294850 0.060 Uiso 1 1 calc R U . . .
H13B H 0.858596 -0.204561 0.281402 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7546(4) -0.2972(3) 0.4316(3) 0.0553(10) Uani 1 1 d . . . . .
H19A H 0.786679 -0.281619 0.489690 0.066 Uiso 1 1 calc R U . . .
H19B H 0.812968 -0.350985 0.420352 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3560(4) -0.2742(3) 0.3769(2) 0.0494(9) Uani 1 1 d . . . . .
H14 H 0.288077 -0.224240 0.363468 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5523(5) -0.4208(3) 0.4137(3) 0.0650(11) Uani 1 1 d . . . . .
H17 H 0.621466 -0.470080 0.426500 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9089(4) -0.1564(3) 0.4212(3) 0.0555(10) Uani 1 1 d . . . . .
H7A H 0.994231 -0.187017 0.409546 0.067 Uiso 1 1 calc R U . . .
H7B H 0.921176 -0.155770 0.480437 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3061(5) -0.3680(3) 0.3791(3) 0.0634(12) Uani 1 1 d . . . . .
H15 H 0.206403 -0.380849 0.368382 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0166(5) -0.0001(4) 0.3839(3) 0.0699(13) Uani 1 1 d . . . . .
H5 H 1.110344 -0.026244 0.398363 0.084 Uiso 1 1 calc R U . . .
O4 O 1.0745(6) 0.0012(3) 0.1626(3) 0.1362(19) Uani 1 1 d . . . . .
C2 C 0.7423(5) 0.0730(3) 0.3411(3) 0.0577(10) Uani 1 1 d . . . . .
H2 H 0.647831 0.097868 0.325568 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6112(5) -0.2604(3) 0.1565(2) 0.0617(11) Uani 1 1 d . . . . .
H11 H 0.677391 -0.303753 0.143298 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4858(5) -0.2378(4) 0.1003(2) 0.0692(13) Uani 1 1 d . . . . .
H10 H 0.466304 -0.265786 0.048287 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4062(6) -0.4418(3) 0.3973(3) 0.0705(13) Uani 1 1 d . . . . .
H16 H 0.374924 -0.505509 0.398388 0.085 Uiso 1 1 calc R U . . .
C3 C 0.8560(6) 0.1319(3) 0.3351(3) 0.0713(13) Uani 1 1 d . . . . .
H3 H 0.839894 0.195604 0.317035 0.086 Uiso 1 1 calc R U . . .
C4 C 0.9944(6) 0.0939(4) 0.3566(3) 0.0813(16) Uani 1 1 d . . . . .
H4 H 1.073851 0.131984 0.352667 0.098 Uiso 1 1 calc R U . . .
O3 O 0.8635(4) -0.0790(4) 0.1582(5) 0.177(3) Uani 1 1 d . . . . .
O5 O 1.0254(7) -0.1394(4) 0.0902(3) 0.163(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
Fe1 S1A 2.3298(15) 3_656 ?
Fe1 S1B 2.131(2) . ?
Fe1 N2 2.097(3) . ?
Fe1 N1 2.114(3) . ?
Fe1 N4 2.185(3) . ?
Fe1 N3 2.126(3) . ?
Cl1 O2 1.444(3) . ?
Cl1 O4 1.379(4) . ?
Cl1 O3 1.383(4) . ?
Cl1 O5 1.404(5) . ?
O1B C1 1.635(3) . ?
S1B C1 1.258(4) . ?
N2 C8 1.341(4) . ?
N2 C12 1.336(4) . ?
N1 C6 1.344(5) . ?
N1 C2 1.341(5) . ?
N4 C13 1.490(4) . ?
N4 C19 1.478(5) . ?
N4 C7 1.480(4) . ?
N3 C18 1.345(4) . ?
N3 C14 1.340(4) . ?
C1 C1 1.522(7) 3_656 ?
C18 C19 1.505(5) . ?
C18 C17 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(5) . ?
C12 C13 1.498(5) . ?
C12 C11 1.390(5) . ?
C6 C7 1.488(6) . ?
C6 C5 1.392(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.356(6) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1B Fe1 S1A 83.98(8) . 3_656 ?
S1B Fe1 N4 96.88(10) . . ?
N2 Fe1 S1A 98.49(9) . 3_656 ?
N2 Fe1 S1B 176.38(11) . . ?
N2 Fe1 N1 93.53(10) . . ?
N2 Fe1 N4 80.69(11) . . ?
N2 Fe1 N3 84.04(10) . . ?
N1 Fe1 S1A 102.09(9) . 3_656 ?
N1 Fe1 S1B 88.53(10) . . ?
N1 Fe1 N4 77.33(11) . . ?
N1 Fe1 N3 155.68(11) . . ?
N4 Fe1 S1A 178.94(9) . 3_656 ?
N3 Fe1 S1A 102.20(8) . 3_656 ?
N3 Fe1 S1B 92.86(10) . . ?
N3 Fe1 N4 78.40(10) . . ?
O4 Cl1 O2 109.8(3) . . ?
O4 Cl1 O3 109.9(3) . . ?
O4 Cl1 O5 109.7(4) . . ?
O3 Cl1 O2 109.5(3) . . ?
O3 Cl1 O5 109.3(4) . . ?
O5 Cl1 O2 108.6(3) . . ?
C1 O1B Fe1 97.51(14) . 3_656 ?
C1 S1B Fe1 118.3(2) . . ?
C8 N2 Fe1 124.9(2) . . ?
C12 N2 Fe1 115.2(2) . . ?
C12 N2 C8 119.0(3) . . ?
C6 N1 Fe1 115.2(2) . . ?
C2 N1 Fe1 126.2(3) . . ?
C2 N1 C6 118.5(3) . . ?
C13 N4 Fe1 109.2(2) . . ?
C19 N4 Fe1 106.5(2) . . ?
C19 N4 C13 112.3(3) . . ?
C19 N4 C7 112.4(3) . . ?
C7 N4 Fe1 106.0(2) . . ?
C7 N4 C13 110.1(3) . . ?
C18 N3 Fe1 114.7(2) . . ?
C14 N3 Fe1 126.4(2) . . ?
C14 N3 C18 118.3(3) . . ?
S1B C1 O1B 120.2(3) . . ?
S1B C1 C1 117.3(4) . 3_656 ?
C1 C1 O1B 122.5(4) 3_656 . ?
N3 C18 C19 116.0(3) . . ?
N3 C18 C17 122.0(4) . . ?
C17 C18 C19 121.9(4) . . ?
N2 C8 H8 118.9 . . ?
N2 C8 C9 122.2(4) . . ?
C9 C8 H8 118.9 . . ?
N2 C12 C13 118.7(3) . . ?
N2 C12 C11 120.9(4) . . ?
C11 C12 C13 120.4(3) . . ?
N1 C6 C7 116.1(3) . . ?
N1 C6 C5 121.2(4) . . ?
C5 C6 C7 122.7(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.1 . . ?
N4 C13 C12 113.6(3) . . ?
N4 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C19 C18 110.2(3) . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C14 H14 118.9 . . ?
N3 C14 C15 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
N4 C7 C6 110.1(3) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.6 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.5(4) . . ?
C3 C2 H2 118.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(5) . . ?
C4 C3 H3 121.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?

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 O1B C1 S1B -175.8(3) 3_656 . . . ?
Fe1 O1B C1 C1 3.9(4) 3_656 . . 3_656 ?
Fe1 S1B C1 O1B -175.05(16) . . . . ?
Fe1 S1B C1 C1 5.3(5) . . . 3_656 ?
Fe1 N2 C8 C9 -169.8(3) . . . . ?
Fe1 N2 C12 C13 -11.3(4) . . . . ?
Fe1 N2 C12 C11 171.0(3) . . . . ?
Fe1 N1 C6 C7 -3.3(4) . . . . ?
Fe1 N1 C6 C5 178.5(3) . . . . ?
Fe1 N1 C2 C3 -179.2(3) . . . . ?
Fe1 N4 C13 C12 -15.9(4) . . . . ?
Fe1 N4 C19 C18 40.2(3) . . . . ?
Fe1 N4 C7 C6 -41.6(3) . . . . ?
Fe1 N3 C18 C19 10.0(4) . . . . ?
Fe1 N3 C18 C17 -172.5(3) . . . . ?
Fe1 N3 C14 C15 171.9(3) . . . . ?
N2 C8 C9 C10 0.1(6) . . . . ?
N2 C12 C13 N4 18.8(5) . . . . ?
N2 C12 C11 C10 -0.4(6) . . . . ?
N1 C6 C7 N4 31.4(4) . . . . ?
N1 C6 C5 C4 0.5(6) . . . . ?
N1 C2 C3 C4 1.2(7) . . . . ?
N3 C18 C19 N4 -34.9(5) . . . . ?
N3 C18 C17 C16 0.3(6) . . . . ?
N3 C14 C15 C16 -1.2(6) . . . . ?
C18 N3 C14 C15 1.2(5) . . . . ?
C18 C17 C16 C15 -0.4(7) . . . . ?
C8 N2 C12 C13 178.5(3) . . . . ?
C8 N2 C12 C11 0.9(5) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C12 N2 C8 C9 -0.7(5) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C6 N1 C2 C3 -1.0(6) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C13 N4 C19 C18 -79.2(4) . . . . ?
C13 N4 C7 C6 76.3(4) . . . . ?
C13 C12 C11 C10 -178.1(4) . . . . ?
C19 N4 C13 C12 102.0(4) . . . . ?
C19 N4 C7 C6 -157.6(3) . . . . ?
C19 C18 C17 C16 177.8(4) . . . . ?
C14 N3 C18 C19 -178.3(3) . . . . ?
C14 N3 C18 C17 -0.7(5) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C17 C18 C19 N4 147.5(4) . . . . ?
C7 N4 C13 C12 -131.8(3) . . . . ?
C7 N4 C19 C18 155.9(3) . . . . ?
C7 C6 C5 C4 -177.6(4) . . . . ?
C5 C6 C7 N4 -150.4(4) . . . . ?
C2 N1 C6 C7 178.3(3) . . . . ?
C2 N1 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C11 C12 C13 N4 -163.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_fetpadto_293k_1stheat_0m
_database_code_depnum_ccdc_archive 'CCDC 2108401'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_fetpadto_293k_1stheat_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: These alerts are generated because there are a few reflections at the large-angle owing to the high-measured temperature of 293 K.
;
# Added during the CSD deposition process: Monday 26 June 2023 12:23 PM
# end Validation Reply Form

_audit_creation_date             2022-04-10
_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            ?
_chemical_name_systematic        
'[μ-ethanebis(thioic S-acid)ato]-bis{1-(pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine}-di-iron diperchlorate'
_chemical_formula_moiety         'C38 H36 Fe2 N8 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C38 H36 Cl2 Fe2 N8 O10 S2'
_chemical_formula_weight         1011.47
_chemical_melting_point          458
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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4639(6)
_cell_length_b                   13.8477(10)
_cell_length_c                   16.8880(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.177(2)
_cell_angle_gamma                90
_cell_volume                     2145.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.9109.
The Ι/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20272
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.760
_diffrn_reflns_theta_max         23.760
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
__diffrn_measurement_method      '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2694
_reflns_number_total             3262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.081
_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)+(0.0458P)²+3.3118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O2, S1}
{S2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(S1)
Uanis(S2) = Uanis(O1)
4. Others
 Sof(O2)=Sof(S2)=1-FVAR(1)
 Sof(S1)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C9(H9), C15(H15), C17(H17), C5(H5), C11(H11), C2(H2),
 C10(H10), C3(H3), C16(H16), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.59461(6) -0.11618(4) 0.38027(3) 0.0440(2) Uani 1 1 d . . . . .
Cl1 Cl 1.00793(15) -0.08973(11) 0.15901(11) 0.0876(5) Uani 1 1 d . . . . .
S1 S 0.5962(2) 0.01290(14) 0.62555(12) 0.0856(8) Uani 0.668(8) 1 d . . P . .
O2 O 0.5962(2) 0.01290(14) 0.62555(12) 0.0856(8) Uani 0.332(8) 1 d . . P . .
O1 O 0.6498(3) -0.08731(19) 0.51085(15) 0.0823(11) Uani 0.668(8) 1 d . . P . .
S2 S 0.6498(3) -0.08731(19) 0.51085(15) 0.0823(11) Uani 0.332(8) 1 d . . P . .
N2 N 0.5462(4) -0.1554(3) 0.2558(2) 0.0480(8) Uani 1 1 d . . . . .
N4 N 0.7776(4) -0.2140(2) 0.3823(2) 0.0509(9) Uani 1 1 d . . . . .
N1 N 0.7639(4) -0.0206(3) 0.3692(2) 0.0543(9) Uani 1 1 d . . . . .
N3 N 0.5017(4) -0.2531(3) 0.3950(2) 0.0509(9) Uani 1 1 d . . . . .
C1 C 0.5631(4) -0.0203(3) 0.5330(2) 0.0459(10) Uani 1 1 d . . . . .
O3 O 1.0795(5) -0.1448(3) 0.2306(3) 0.1074(14) Uani 1 1 d . . . . .
C12 C 0.6389(5) -0.2181(3) 0.2361(3) 0.0515(11) Uani 1 1 d . . . . .
C18 C 0.5978(5) -0.3264(3) 0.4118(3) 0.0595(12) Uani 1 1 d . . . . .
C8 C 0.4228(5) -0.1334(3) 0.2010(3) 0.0581(12) Uani 1 1 d . . . . .
H8 H 0.358542 -0.089711 0.215149 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8985(5) -0.0579(4) 0.3895(3) 0.0622(13) Uani 1 1 d . . . . .
C13 C 0.7786(5) -0.2400(4) 0.2970(3) 0.0617(12) Uani 1 1 d . . . . .
H13A H 0.798937 -0.308478 0.294754 0.074 Uiso 1 1 calc R U . . .
H13B H 0.857008 -0.205224 0.281789 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3600(5) -0.2743(4) 0.3791(3) 0.0641(13) Uani 1 1 d . . . . .
H14 H 0.292936 -0.224124 0.366893 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3878(6) -0.1740(4) 0.1233(3) 0.0765(15) Uani 1 1 d . . . . .
H9 H 0.300936 -0.158417 0.086076 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7560(5) -0.2986(4) 0.4311(3) 0.0703(14) Uani 1 1 d . . . . .
H19A H 0.789282 -0.283471 0.488798 0.084 Uiso 1 1 calc R U . . .
H19B H 0.813199 -0.352401 0.419379 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9111(5) -0.1589(4) 0.4209(3) 0.0711(14) Uani 1 1 d . . . . .
H7A H 0.995373 -0.189748 0.408735 0.085 Uiso 1 1 calc R U . . .
H7B H 0.924408 -0.158367 0.479660 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3085(7) -0.3675(4) 0.3799(3) 0.0828(17) Uani 1 1 d . . . . .
H15 H 0.209004 -0.380094 0.368760 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5538(7) -0.4215(4) 0.4135(4) 0.0842(17) Uani 1 1 d . . . . .
H17 H 0.622157 -0.471024 0.425197 0.101 Uiso 1 1 calc R U . . .
C5 C 1.0179(6) -0.0035(5) 0.3823(4) 0.0880(18) Uani 1 1 d . . . . .
H5 H 1.111022 -0.030052 0.395396 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6081(6) -0.2596(4) 0.1588(3) 0.0755(15) Uani 1 1 d . . . . .
H11 H 0.673366 -0.303168 0.145329 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7469(6) 0.0709(4) 0.3431(3) 0.0708(14) Uani 1 1 d . . . . .
H2 H 0.653023 0.096193 0.328883 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4834(7) -0.2369(5) 0.1031(3) 0.0819(17) Uani 1 1 d . . . . .
H10 H 0.463275 -0.264148 0.051179 0.098 Uiso 1 1 calc R U . . .
O5 O 1.0736(7) -0.0014(4) 0.1618(4) 0.172(3) Uani 1 1 d . . . . .
C3 C 0.8595(8) 0.1294(4) 0.3363(4) 0.0880(18) Uani 1 1 d . . . . .
H3 H 0.843884 0.193152 0.319054 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4091(8) -0.4413(4) 0.3978(4) 0.0946(19) Uani 1 1 d . . . . .
H16 H 0.377786 -0.504811 0.399017 0.114 Uiso 1 1 calc R U . . .
C4 C 0.9961(8) 0.0902(6) 0.3557(4) 0.107(2) Uani 1 1 d . . . . .
H4 H 1.075297 0.127516 0.350815 0.128 Uiso 1 1 calc R U . . .
O4 O 0.8634(6) -0.0803(5) 0.1567(6) 0.216(4) Uani 1 1 d . . . . .
O6 O 1.0232(8) -0.1398(6) 0.0908(4) 0.198(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
Fe1 S1 2.287(2) 3_656 ?
Fe1 S2 2.175(3) . ?
Fe1 N2 2.110(3) . ?
Fe1 N4 2.192(3) . ?
Fe1 N1 2.121(4) . ?
Fe1 N3 2.130(4) . ?
Cl1 O3 1.450(4) . ?
Cl1 O5 1.367(5) . ?
Cl1 O4 1.365(5) . ?
Cl1 O6 1.382(6) . ?
O2 C1 1.585(4) . ?
S2 C1 1.351(5) . ?
N2 C12 1.333(5) . ?
N2 C8 1.336(5) . ?
N4 C13 1.488(6) . ?
N4 C19 1.476(6) . ?
N4 C7 1.483(6) . ?
N1 C6 1.340(6) . ?
N1 C2 1.338(6) . ?
N3 C18 1.346(6) . ?
N3 C14 1.335(6) . ?
C1 C1 1.528(8) 3_656 ?
C12 C13 1.494(6) . ?
C12 C11 1.390(6) . ?
C18 C19 1.502(7) . ?
C18 C17 1.384(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(7) . ?
C6 C7 1.490(7) . ?
C6 C5 1.387(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.379(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.365(9) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Fe1 S1 85.40(9) . 3_656 ?
S2 Fe1 N4 96.04(12) . . ?
N2 Fe1 S1 98.15(11) . 3_656 ?
N2 Fe1 S2 175.53(12) . . ?
N2 Fe1 N4 80.46(13) . . ?
N2 Fe1 N1 93.31(13) . . ?
N2 Fe1 N3 83.80(13) . . ?
N4 Fe1 S1 178.35(11) . 3_656 ?
N1 Fe1 S1 102.19(11) . 3_656 ?
N1 Fe1 S2 88.58(12) . . ?
N1 Fe1 N4 77.07(14) . . ?
N1 Fe1 N3 155.24(14) . . ?
N3 Fe1 S1 102.57(11) . 3_656 ?
N3 Fe1 S2 92.79(11) . . ?
N3 Fe1 N4 78.19(13) . . ?
O5 Cl1 O3 109.0(3) . . ?
O5 Cl1 O6 109.7(5) . . ?
O4 Cl1 O3 109.6(4) . . ?
O4 Cl1 O5 111.0(5) . . ?
O4 Cl1 O6 109.5(5) . . ?
O6 Cl1 O3 108.0(3) . . ?
C1 O2 Fe1 100.13(19) . 3_656 ?
C1 S2 Fe1 113.3(2) . . ?
C12 N2 Fe1 114.9(3) . . ?
C12 N2 C8 119.5(4) . . ?
C8 N2 Fe1 124.8(3) . . ?
C13 N4 Fe1 109.1(3) . . ?
C19 N4 Fe1 106.4(3) . . ?
C19 N4 C13 112.6(4) . . ?
C19 N4 C7 112.5(4) . . ?
C7 N4 Fe1 105.9(3) . . ?
C7 N4 C13 110.1(4) . . ?
C6 N1 Fe1 115.4(3) . . ?
C2 N1 Fe1 126.0(3) . . ?
C2 N1 C6 118.6(4) . . ?
C18 N3 Fe1 114.8(3) . . ?
C14 N3 Fe1 126.6(3) . . ?
C14 N3 C18 118.0(4) . . ?
S2 C1 O2 119.1(3) . . ?
S2 C1 C1 118.1(4) . 3_656 ?
C1 C1 O2 122.9(4) 3_656 . ?
N2 C12 C13 119.1(4) . . ?
N2 C12 C11 120.3(4) . . ?
C11 C12 C13 120.6(4) . . ?
N3 C18 C19 116.0(4) . . ?
N3 C18 C17 122.1(5) . . ?
C17 C18 C19 121.9(5) . . ?
N2 C8 H8 119.1 . . ?
N2 C8 C9 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
N1 C6 C7 116.1(4) . . ?
N1 C6 C5 120.9(5) . . ?
C5 C6 C7 123.0(5) . . ?
N4 C13 C12 113.7(3) . . ?
N4 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 H14 118.5 . . ?
N3 C14 C15 123.0(5) . . ?
C15 C14 H14 118.5 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.7 . . ?
N4 C19 C18 110.4(4) . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N4 C7 C6 110.0(4) . . ?
N4 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 H15 121.1 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 H3 121.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C1 S2 -176.9(3) 3_656 . . . ?
Fe1 O2 C1 C1 3.3(5) 3_656 . . 3_656 ?
Fe1 S2 C1 O2 -176.3(2) . . . . ?
Fe1 S2 C1 C1 3.5(5) . . . 3_656 ?
Fe1 N2 C12 C13 -11.2(5) . . . . ?
Fe1 N2 C12 C11 171.1(4) . . . . ?
Fe1 N2 C8 C9 -169.7(4) . . . . ?
Fe1 N4 C13 C12 -16.2(5) . . . . ?
Fe1 N4 C19 C18 40.4(4) . . . . ?
Fe1 N4 C7 C6 -41.9(4) . . . . ?
Fe1 N1 C6 C7 -3.1(5) . . . . ?
Fe1 N1 C6 C5 177.9(4) . . . . ?
Fe1 N1 C2 C3 -179.2(4) . . . . ?
Fe1 N3 C18 C19 9.7(5) . . . . ?
Fe1 N3 C18 C17 -172.1(4) . . . . ?
Fe1 N3 C14 C15 171.1(4) . . . . ?
N2 C12 C13 N4 19.0(6) . . . . ?
N2 C12 C11 C10 -0.2(8) . . . . ?
N2 C8 C9 C10 -0.7(8) . . . . ?
N1 C6 C7 N4 31.6(6) . . . . ?
N1 C6 C5 C4 1.3(8) . . . . ?
N1 C2 C3 C4 1.5(9) . . . . ?
N3 C18 C19 N4 -34.9(6) . . . . ?
N3 C18 C17 C16 -0.1(8) . . . . ?
N3 C14 C15 C16 -0.3(8) . . . . ?
C12 N2 C8 C9 -0.1(7) . . . . ?
C12 C11 C10 C9 -0.7(9) . . . . ?
C18 N3 C14 C15 0.6(7) . . . . ?
C18 C17 C16 C15 0.4(9) . . . . ?
C8 N2 C12 C13 178.2(4) . . . . ?
C8 N2 C12 C11 0.5(6) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C6 N1 C2 C3 -0.4(7) . . . . ?
C6 C5 C4 C3 -0.2(10) . . . . ?
C13 N4 C19 C18 -79.1(5) . . . . ?
C13 N4 C7 C6 75.9(5) . . . . ?
C13 C12 C11 C10 -177.8(5) . . . . ?
C14 N3 C18 C19 -178.7(4) . . . . ?
C14 N3 C18 C17 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C19 N4 C13 C12 101.7(4) . . . . ?
C19 N4 C7 C6 -157.7(4) . . . . ?
C19 C18 C17 C16 178.1(5) . . . . ?
C7 N4 C13 C12 -132.0(4) . . . . ?
C7 N4 C19 C18 155.9(4) . . . . ?
C7 C6 C5 C4 -177.5(5) . . . . ?
C17 C18 C19 N4 146.9(5) . . . . ?
C5 C6 C7 N4 -149.5(5) . . . . ?
C11 C12 C13 N4 -163.4(4) . . . . ?
C2 N1 C6 C7 177.9(4) . . . . ?
C2 N1 C6 C5 -1.0(7) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
