# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
# 
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data_mo_tkp050821a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2233148'
loop_
_audit_author_name
_audit_author_address
'Arghyadip Bhowmik'
;PhD Scholar at Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2025-12-31 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H23 Cl F3 Fe N4.333 O3, Fe0.167 H2 O, C0.333 Cl0.333 F O, C F2 O4 S, 6[H2O]'
_chemical_formula_sum            'C21.33 H23 F6.98 Fe1.17 N4.33 O9 S2.33'
_chemical_formula_weight         756.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.3706(12)
_cell_length_b                   21.3706(12)
_cell_length_c                   42.056(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16634(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    145.02
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6909
_exptl_crystal_preparation       'Layer Diffusion'
_exptl_crystal_recrystallization_method 
'Layer diffusing using CH2Cl2 and hexane.'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            71538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      145.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5082
_reflns_number_total             6818
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+110.7691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Fe02-H9A_$1 \\sim Fe02-H9B_$1
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 C01C, F5, F6B, F6A, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F1B)=Sof(F6B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F6A)=FVAR(1)
4.a Free rotating group:
 O9(H9A,H9B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00W(H00C,H00D), C00Y(H00E,H00F), C012(H01A,H01B)
4.d Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00X(H00X), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C019(H019), C01A(H01C), C01B(H01D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Fe01 Fe 0.44278(3) 0.90289(2) 0.40884(2) 0.02839(14) Uani 1 1 d . . . . .
Fe02 Fe 0.666667 1.333333 0.333333 0.0357(3) Uani 1 6 d DS T P . .
S03 S 0.333333 0.666667 0.48794(4) 0.0336(3) Uani 1 3 d S T P . .
S04 S 0.55588(5) 0.84173(5) 0.42220(2) 0.0363(2) Uani 1 1 d . . . . .
S05 S 0.58496(6) 1.11844(5) 0.27612(2) 0.0406(2) Uani 1 1 d . . . . .
O1 O 0.36608(13) 0.82295(12) 0.43725(6) 0.0351(6) Uani 1 1 d . . . . .
H1A H 0.328172 0.792222 0.425740 0.053 Uiso 1 1 d R U . . .
H1B H 0.382640 0.795413 0.445083 0.053 Uiso 1 1 d R U . . .
O2 O 0.52899(14) 0.88881(13) 0.43273(6) 0.0397(6) Uani 1 1 d . . . . .
F7 F 0.39900(14) 0.68845(16) 0.54218(6) 0.0649(7) Uani 1 1 d . . . . .
O4 O 0.49866(15) 0.76857(13) 0.41666(7) 0.0439(6) Uani 1 1 d . . . . .
O9 O 0.63177(15) 1.23864(16) 0.36075(7) 0.0488(7) Uani 1 1 d G . . . .
H9A H 0.600763 1.227162 0.376186 0.073 Uiso 1 1 d G U . . .
H9B H 0.661546 1.224828 0.367365 0.073 Uiso 1 1 d G U . . .
O8 O 0.38553(15) 0.73998(15) 0.47993(7) 0.0509(7) Uani 1 1 d . . . . .
N5 N 0.52417(15) 1.00277(14) 0.38587(7) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.46291(16) 0.98532(15) 0.44393(7) 0.0340(7) Uani 1 1 d . . . . .
N3 N 0.37250(15) 0.92158(15) 0.37654(7) 0.0318(6) Uani 1 1 d . . . . .
O7 O 0.64977(15) 1.18183(15) 0.26555(7) 0.0488(7) Uani 1 1 d . . . . .
O6 O 0.53064(15) 1.13226(15) 0.28931(8) 0.0543(8) Uani 1 1 d . . . . .
N2 N 0.46585(15) 0.86193(14) 0.36378(7) 0.0287(6) Uani 1 1 d . . . . .
N1 N 0.333333 0.666667 0.35761(12) 0.0286(10) Uani 1 3 d S T P . .
F4 F 0.62800(19) 0.7895(2) 0.44941(8) 0.0905(11) Uani 1 1 d . . . . .
O3 O 0.60926(17) 0.87026(18) 0.39796(9) 0.0658(10) Uani 1 1 d . . . . .
F5 F 0.5549(2) 0.8005(2) 0.48109(8) 0.0999(12) Uani 1 1 d . . . . .
O5 O 0.5961(2) 1.06795(19) 0.29343(9) 0.0754(11) Uani 1 1 d . . . . .
C00N C 0.5236(2) 1.04916(18) 0.43917(9) 0.0356(8) Uani 1 1 d . . . . .
F1B F 0.4751(3) 1.0153(3) 0.24401(12) 0.0698(17) Uiso 0.649(13) 1 d . . P A 2
F6B F 0.6598(5) 0.8985(4) 0.4623(3) 0.099(3) Uani 0.649(13) 1 d . . P A 2
C00Q C 0.41340(19) 0.97553(18) 0.35587(8) 0.0318(7) Uani 1 1 d . . . . .
C00R C 0.42616(18) 0.79551(18) 0.35024(8) 0.0299(7) Uani 1 1 d . . . . .
C00S C 0.30575(19) 0.8719(2) 0.36718(10) 0.0389(9) Uani 1 1 d . . . . .
H00S H 0.275822 0.834870 0.381694 0.047 Uiso 1 1 calc R U . . .
F2 F 0.5236(2) 1.1133(2) 0.22132(9) 0.1250(17) Uani 1 1 d . . . . .
C00U C 0.4213(2) 0.9784(2) 0.46914(9) 0.0397(9) Uani 1 1 d . . . . .
H00U H 0.378250 0.933533 0.472412 0.048 Uiso 1 1 calc R U . . .
C00V C 0.56702(19) 0.98509(19) 0.36385(9) 0.0355(8) Uani 1 1 d . . . . .
H00A H 0.605835 0.983218 0.375913 0.043 Uiso 1 1 calc R U . . .
H00B H 0.590140 1.023883 0.347755 0.043 Uiso 1 1 calc R U . . .
C00W C 0.48516(19) 1.03370(18) 0.36860(9) 0.0345(8) Uani 1 1 d . . . . .
H00C H 0.515402 1.063721 0.350719 0.041 Uiso 1 1 calc R U . . .
H00D H 0.477062 1.065351 0.383169 0.041 Uiso 1 1 calc R U . . .
C00X C 0.5437(2) 1.1070(2) 0.45963(10) 0.0467(10) Uani 1 1 d . . . . .
H00X H 0.586613 1.151623 0.455795 0.056 Uiso 1 1 calc R U . . .
C00Y C 0.5695(2) 1.05263(19) 0.41152(9) 0.0384(8) Uani 1 1 d . . . . .
H00E H 0.595970 1.102644 0.403207 0.046 Uiso 1 1 calc R U . . .
H00F H 0.605435 1.039281 0.418620 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.52175(18) 0.91424(19) 0.34729(9) 0.0337(8) Uani 1 1 d . . . . .
F3B F 0.5771(3) 1.0626(3) 0.21944(14) 0.072(2) Uiso 0.649(13) 1 d . . P A 2
C012 C 0.36202(17) 0.74099(17) 0.36893(8) 0.0295(7) Uani 1 1 d . . . . .
H01A H 0.376114 0.743650 0.391529 0.035 Uiso 1 1 calc R U . . .
H01B H 0.323356 0.753591 0.367732 0.035 Uiso 1 1 calc R U . . .
C013 C 0.4430(2) 0.7810(2) 0.32048(9) 0.0396(9) Uani 1 1 d . . . . .
H013 H 0.415272 0.734131 0.311493 0.047 Uiso 1 1 calc R U . . .
C014 C 0.5401(2) 0.9029(2) 0.31719(9) 0.0400(9) Uani 1 1 d . . . . .
H014 H 0.579184 0.941025 0.305990 0.048 Uiso 1 1 calc R U . . .
C015 C 0.5010(2) 0.8353(2) 0.30367(10) 0.0445(9) Uani 1 1 d . . . . .
H015 H 0.513254 0.825879 0.283216 0.053 Uiso 1 1 calc R U . . .
C016 C 0.3904(2) 0.9779(2) 0.32542(9) 0.0430(9) Uani 1 1 d . . . . .
H016 H 0.420941 1.015274 0.311150 0.052 Uiso 1 1 calc R U . . .
C017 C 0.4386(2) 1.0335(2) 0.49043(10) 0.0476(10) Uani 1 1 d . . . . .
H017 H 0.408267 1.026698 0.508156 0.057 Uiso 1 1 calc R U . . .
C018 C 0.333333 0.666667 0.53108(17) 0.0423(15) Uani 1 3 d S T P . .
C019 C 0.2787(2) 0.8723(2) 0.33752(11) 0.0488(11) Uani 1 1 d . . . . .
H019 H 0.230774 0.836747 0.331903 0.059 Uiso 1 1 calc R U . . .
C01A C 0.5011(2) 1.0993(2) 0.48558(10) 0.0480(10) Uani 1 1 d . . . . .
H01C H 0.514211 1.138359 0.499872 0.058 Uiso 1 1 calc R U . . .
C01B C 0.3224(2) 0.9251(2) 0.31609(11) 0.0491(10) Uani 1 1 d . . . . .
H01D H 0.305730 0.925064 0.295142 0.059 Uiso 1 1 calc R U . . .
C01C C 0.6000(3) 0.8313(3) 0.45716(15) 0.0707(14) Uani 1 1 d . . . . .
C01D C 0.5412(3) 1.0730(3) 0.23930(14) 0.0759(17) Uani 1 1 d . . . . .
F1A F 0.4950(5) 1.0016(5) 0.2484(2) 0.061(3) Uiso 0.351(13) 1 d . . P A 1
F3A F 0.5959(6) 1.0459(6) 0.2292(3) 0.080(4) Uiso 0.359(15) 1 d . . . A 1
F6A F 0.6397(7) 0.8858(7) 0.4739(3) 0.057(3) Uiso 0.351(13) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O1 2.057(2) . ?
Fe01 O2 2.247(2) . ?
Fe01 N5 2.191(3) . ?
Fe01 N4 2.170(3) . ?
Fe01 N3 2.205(3) . ?
Fe01 N2 2.243(3) . ?
Fe02 O9 2.115(3) . ?
Fe02 O9 2.115(3) 16_675 ?
Fe02 O9 2.115(3) 3_575 ?
Fe02 O9 2.115(3) 2_775 ?
Fe02 O9 2.115(3) 18_655 ?
Fe02 O9 2.115(3) 17_455 ?
S03 O8 1.437(3) 2_665 ?
S03 O8 1.437(3) . ?
S03 O8 1.437(3) 3_565 ?
S03 C018 1.814(7) . ?
S04 O2 1.455(3) . ?
S04 O4 1.443(3) . ?
S04 O3 1.420(3) . ?
S04 C01C 1.819(5) . ?
S05 O7 1.440(3) . ?
S05 O6 1.444(3) . ?
S05 O5 1.417(3) . ?
S05 C01D 1.819(6) . ?
O1 H1A 0.8887 . ?
O1 H1B 0.8878 . ?
F7 C018 1.323(3) . ?
O9 H9A 0.8708 . ?
O9 H9B 0.8702 . ?
N5 C00V 1.478(5) . ?
N5 C00W 1.487(4) . ?
N5 C00Y 1.485(4) . ?
N4 C00N 1.347(5) . ?
N4 C00U 1.343(5) . ?
N3 C00Q 1.357(5) . ?
N3 C00S 1.342(5) . ?
N2 C00R 1.362(4) . ?
N2 C00Z 1.350(4) . ?
N1 C012 1.467(4) 2_665 ?
N1 C012 1.467(4) . ?
N1 C012 1.467(4) 3_565 ?
F4 C01C 1.340(6) . ?
F5 C01C 1.320(7) . ?
C00N C00X 1.386(5) . ?
C00N C00Y 1.499(5) . ?
F1B C01D 1.346(7) . ?
F6B C01C 1.381(9) . ?
C00Q C00W 1.509(5) . ?
C00Q C016 1.382(5) . ?
C00R C012 1.502(5) . ?
C00R C013 1.380(5) . ?
C00S H00S 0.9500 . ?
C00S C019 1.377(6) . ?
F2 C01D 1.334(7) . ?
C00U H00U 0.9500 . ?
C00U C017 1.376(5) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C00Z 1.500(5) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C01A 1.378(6) . ?
C00Y H00E 0.9900 . ?
C00Y H00F 0.9900 . ?
C00Z C014 1.383(5) . ?
F3B C01D 1.227(7) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H013 0.9500 . ?
C013 C015 1.394(5) . ?
C014 H014 0.9500 . ?
C014 C015 1.379(6) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01B 1.379(6) . ?
C017 H017 0.9500 . ?
C017 C01A 1.387(6) . ?
C019 H019 0.9500 . ?
C019 C01B 1.380(6) . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01C F6A 1.259(15) . ?
C01D F1A 1.393(10) . ?
C01D F3A 1.600(13) . ?

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
O1 Fe01 O2 89.74(10) . . ?
O1 Fe01 N5 168.43(10) . . ?
O1 Fe01 N4 91.80(10) . . ?
O1 Fe01 N3 100.15(10) . . ?
O1 Fe01 N2 113.94(10) . . ?
N5 Fe01 O2 91.31(10) . . ?
N5 Fe01 N3 80.37(10) . . ?
N5 Fe01 N2 77.61(10) . . ?
N4 Fe01 O2 87.81(10) . . ?
N4 Fe01 N5 76.73(11) . . ?
N4 Fe01 N3 98.54(11) . . ?
N4 Fe01 N2 153.94(11) . . ?
N3 Fe01 O2 168.02(11) . . ?
N3 Fe01 N2 81.52(10) . . ?
N2 Fe01 O2 88.31(10) . . ?
O9 Fe02 O9 86.90(12) 18_655 . ?
O9 Fe02 O9 93.10(12) . 3_575 ?
O9 Fe02 O9 180.0 . 16_675 ?
O9 Fe02 O9 93.09(12) 17_455 16_675 ?
O9 Fe02 O9 180.0 17_455 2_775 ?
O9 Fe02 O9 93.10(12) . 2_775 ?
O9 Fe02 O9 86.91(12) 17_455 3_575 ?
O9 Fe02 O9 86.91(12) 16_675 2_775 ?
O9 Fe02 O9 93.10(12) 2_775 3_575 ?
O9 Fe02 O9 86.90(12) 18_655 2_775 ?
O9 Fe02 O9 93.09(12) 18_655 16_675 ?
O9 Fe02 O9 180.00(11) 18_655 3_575 ?
O9 Fe02 O9 86.90(12) . 17_455 ?
O9 Fe02 O9 93.09(12) 18_655 17_455 ?
O9 Fe02 O9 86.91(12) 16_675 3_575 ?
O8 S03 O8 114.68(10) 2_665 . ?
O8 S03 O8 114.68(10) 2_665 3_565 ?
O8 S03 O8 114.68(10) . 3_565 ?
O8 S03 C018 103.55(14) . . ?
O8 S03 C018 103.56(14) 3_565 . ?
O8 S03 C018 103.56(14) 2_665 . ?
O2 S04 C01C 104.3(2) . . ?
O4 S04 O2 112.62(16) . . ?
O4 S04 C01C 102.0(2) . . ?
O3 S04 O2 115.58(18) . . ?
O3 S04 O4 114.4(2) . . ?
O3 S04 C01C 106.2(3) . . ?
O7 S05 O6 114.81(17) . . ?
O7 S05 C01D 103.6(2) . . ?
O6 S05 C01D 100.6(2) . . ?
O5 S05 O7 115.2(2) . . ?
O5 S05 O6 114.6(2) . . ?
O5 S05 C01D 105.6(3) . . ?
Fe01 O1 H1A 110.5 . . ?
Fe01 O1 H1B 110.5 . . ?
H1A O1 H1B 103.3 . . ?
S04 O2 Fe01 126.18(15) . . ?
Fe02 O9 H9A 122.0 . . ?
Fe02 O9 H9B 122.1 . . ?
H9A O9 H9B 104.4 . . ?
C00V N5 Fe01 108.6(2) . . ?
C00V N5 C00W 111.4(3) . . ?
C00V N5 C00Y 111.9(3) . . ?
C00W N5 Fe01 107.5(2) . . ?
C00Y N5 Fe01 107.1(2) . . ?
C00Y N5 C00W 110.2(3) . . ?
C00N N4 Fe01 114.9(2) . . ?
C00U N4 Fe01 126.6(2) . . ?
C00U N4 C00N 118.6(3) . . ?
C00Q N3 Fe01 109.9(2) . . ?
C00S N3 Fe01 126.0(2) . . ?
C00S N3 C00Q 117.5(3) . . ?
C00R N2 Fe01 128.0(2) . . ?
C00Z N2 Fe01 112.8(2) . . ?
C00Z N2 C00R 118.7(3) . . ?
C012 N1 C012 110.0(2) . 3_565 ?
C012 N1 C012 110.0(2) 2_665 3_565 ?
C012 N1 C012 110.0(2) 2_665 . ?
N4 C00N C00X 121.5(4) . . ?
N4 C00N C00Y 116.1(3) . . ?
C00X C00N C00Y 122.3(3) . . ?
N3 C00Q C00W 115.5(3) . . ?
N3 C00Q C016 122.4(3) . . ?
C016 C00Q C00W 122.2(3) . . ?
N2 C00R C012 116.2(3) . . ?
N2 C00R C013 121.2(3) . . ?
C013 C00R C012 122.6(3) . . ?
N3 C00S H00S 118.5 . . ?
N3 C00S C019 123.0(4) . . ?
C019 C00S H00S 118.5 . . ?
N4 C00U H00U 118.7 . . ?
N4 C00U C017 122.7(4) . . ?
C017 C00U H00U 118.7 . . ?
N5 C00V H00A 109.1 . . ?
N5 C00V H00B 109.1 . . ?
N5 C00V C00Z 112.3(3) . . ?
H00A C00V H00B 107.9 . . ?
C00Z C00V H00A 109.1 . . ?
C00Z C00V H00B 109.1 . . ?
N5 C00W C00Q 111.8(3) . . ?
N5 C00W H00C 109.2 . . ?
N5 C00W H00D 109.2 . . ?
C00Q C00W H00C 109.2 . . ?
C00Q C00W H00D 109.2 . . ?
H00C C00W H00D 107.9 . . ?
C00N C00X H00X 120.2 . . ?
C01A C00X C00N 119.6(4) . . ?
C01A C00X H00X 120.2 . . ?
N5 C00Y C00N 110.6(3) . . ?
N5 C00Y H00E 109.5 . . ?
N5 C00Y H00F 109.5 . . ?
C00N C00Y H00E 109.5 . . ?
C00N C00Y H00F 109.5 . . ?
H00E C00Y H00F 108.1 . . ?
N2 C00Z C00V 117.0(3) . . ?
N2 C00Z C014 122.4(3) . . ?
C014 C00Z C00V 120.4(3) . . ?
N1 C012 C00R 113.3(3) . . ?
N1 C012 H01A 108.9 . . ?
N1 C012 H01B 108.9 . . ?
C00R C012 H01A 108.9 . . ?
C00R C012 H01B 108.9 . . ?
H01A C012 H01B 107.7 . . ?
C00R C013 H013 120.2 . . ?
C00R C013 C015 119.7(3) . . ?
C015 C013 H013 120.2 . . ?
C00Z C014 H014 120.5 . . ?
C015 C014 C00Z 119.0(3) . . ?
C015 C014 H014 120.5 . . ?
C013 C015 H015 120.5 . . ?
C014 C015 C013 119.0(4) . . ?
C014 C015 H015 120.5 . . ?
C00Q C016 H016 120.6 . . ?
C01B C016 C00Q 118.8(4) . . ?
C01B C016 H016 120.6 . . ?
C00U C017 H017 120.6 . . ?
C00U C017 C01A 118.9(4) . . ?
C01A C017 H017 120.6 . . ?
F7 C018 S03 110.7(3) . . ?
F7 C018 S03 110.7(3) 3_565 . ?
F7 C018 S03 110.7(3) 2_665 . ?
F7 C018 F7 108.3(3) 2_665 3_565 ?
F7 C018 F7 108.3(3) 3_565 . ?
F7 C018 F7 108.3(3) 2_665 . ?
C00S C019 H019 120.6 . . ?
C00S C019 C01B 118.8(4) . . ?
C01B C019 H019 120.6 . . ?
C00X C01A C017 118.8(4) . . ?
C00X C01A H01C 120.6 . . ?
C017 C01A H01C 120.6 . . ?
C016 C01B C019 119.3(4) . . ?
C016 C01B H01D 120.4 . . ?
C019 C01B H01D 120.4 . . ?
F4 C01C S04 108.5(4) . . ?
F4 C01C F6B 104.0(6) . . ?
F5 C01C S04 112.5(4) . . ?
F5 C01C F4 108.2(5) . . ?
F5 C01C F6B 117.7(7) . . ?
F6B C01C S04 105.4(5) . . ?
F6A C01C S04 119.4(7) . . ?
F6A C01C F4 115.6(7) . . ?
F6A C01C F5 91.2(7) . . ?
F1B C01D S05 112.8(4) . . ?
F2 C01D S05 111.9(4) . . ?
F2 C01D F1B 99.8(6) . . ?
F2 C01D F1A 126.1(7) . . ?
F2 C01D F3A 125.1(6) . . ?
F3B C01D S05 118.3(5) . . ?
F3B C01D F1B 113.5(5) . . ?
F3B C01D F2 97.7(6) . . ?
F1A C01D S05 104.2(5) . . ?
F1A C01D F3A 85.5(8) . . ?
F3A C01D S05 98.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N5 C00V C00Z 37.4(3) . . . . ?
Fe01 N5 C00W C00Q -33.0(3) . . . . ?
Fe01 N5 C00Y C00N -41.0(3) . . . . ?
Fe01 N4 C00N C00X -179.9(3) . . . . ?
Fe01 N4 C00N C00Y -2.7(4) . . . . ?
Fe01 N4 C00U C017 179.4(3) . . . . ?
Fe01 N3 C00Q C00W -32.0(3) . . . . ?
Fe01 N3 C00Q C016 149.2(3) . . . . ?
Fe01 N3 C00S C019 -146.4(3) . . . . ?
Fe01 N2 C00R C012 -5.1(4) . . . . ?
Fe01 N2 C00R C013 172.5(3) . . . . ?
Fe01 N2 C00Z C00V 11.2(4) . . . . ?
Fe01 N2 C00Z C014 -172.6(3) . . . . ?
O2 S04 C01C F4 -178.7(4) . . . . ?
O2 S04 C01C F5 61.6(4) . . . . ?
O2 S04 C01C F6B -67.9(6) . . . . ?
O2 S04 C01C F6A -43.4(8) . . . . ?
O4 S04 O2 Fe01 -51.7(2) . . . . ?
O4 S04 C01C F4 63.9(4) . . . . ?
O4 S04 C01C F5 -55.7(4) . . . . ?
O4 S04 C01C F6B 174.8(6) . . . . ?
O4 S04 C01C F6A -160.8(7) . . . . ?
O8 S03 C018 F7 -177.24(18) 3_565 . . 2_665 ?
O8 S03 C018 F7 62.76(18) 2_665 . . 3_565 ?
O8 S03 C018 F7 -177.24(18) 2_665 . . . ?
O8 S03 C018 F7 -57.24(18) 2_665 . . 2_665 ?
O8 S03 C018 F7 -57.24(18) . . . . ?
O8 S03 C018 F7 62.76(18) 3_565 . . . ?
O8 S03 C018 F7 -57.24(18) 3_565 . . 3_565 ?
O8 S03 C018 F7 -177.24(18) . . . 3_565 ?
O8 S03 C018 F7 62.76(18) . . . 2_665 ?
N5 C00V C00Z N2 -33.4(4) . . . . ?
N5 C00V C00Z C014 150.3(3) . . . . ?
N4 C00N C00X C01A 0.3(6) . . . . ?
N4 C00N C00Y N5 30.2(4) . . . . ?
N4 C00U C017 C01A 0.6(6) . . . . ?
N3 C00Q C00W N5 45.8(4) . . . . ?
N3 C00Q C016 C01B 2.5(6) . . . . ?
N3 C00S C019 C01B 1.3(6) . . . . ?
O7 S05 C01D F1B -173.7(5) . . . . ?
O7 S05 C01D F2 -62.1(4) . . . . ?
O7 S05 C01D F3B 50.3(6) . . . . ?
O7 S05 C01D F1A 158.7(6) . . . . ?
O7 S05 C01D F3A 71.2(5) . . . . ?
O6 S05 C01D F1B -54.7(6) . . . . ?
O6 S05 C01D F2 56.9(4) . . . . ?
O6 S05 C01D F3B 169.3(5) . . . . ?
O6 S05 C01D F1A -82.3(7) . . . . ?
O6 S05 C01D F3A -169.8(5) . . . . ?
N2 C00R C012 N1 -164.7(3) . . . . ?
N2 C00R C013 C015 -1.0(5) . . . . ?
N2 C00Z C014 C015 -1.3(6) . . . . ?
O3 S04 O2 Fe01 82.3(3) . . . . ?
O3 S04 C01C F4 -56.2(4) . . . . ?
O3 S04 C01C F5 -175.8(4) . . . . ?
O3 S04 C01C F6B 54.7(6) . . . . ?
O3 S04 C01C F6A 79.2(8) . . . . ?
O5 S05 C01D F1B 64.8(6) . . . . ?
O5 S05 C01D F2 176.4(4) . . . . ?
O5 S05 C01D F3B -71.2(6) . . . . ?
O5 S05 C01D F1A 37.2(7) . . . . ?
O5 S05 C01D F3A -50.3(5) . . . . ?
C00N N4 C00U C017 -0.6(6) . . . . ?
C00N C00X C01A C017 -0.3(6) . . . . ?
C00Q N3 C00S C019 2.3(5) . . . . ?
C00Q C016 C01B C019 1.2(6) . . . . ?
C00R N2 C00Z C00V -176.1(3) . . . . ?
C00R N2 C00Z C014 0.0(5) . . . . ?
C00R C013 C015 C014 -0.3(6) . . . . ?
C00S N3 C00Q C00W 174.5(3) . . . . ?
C00S N3 C00Q C016 -4.3(5) . . . . ?
C00S C019 C01B C016 -3.0(6) . . . . ?
C00U N4 C00N C00X 0.1(5) . . . . ?
C00U N4 C00N C00Y 177.3(3) . . . . ?
C00U C017 C01A C00X -0.2(6) . . . . ?
C00V N5 C00W C00Q 85.8(3) . . . . ?
C00V N5 C00Y C00N -159.9(3) . . . . ?
C00V C00Z C014 C015 174.7(4) . . . . ?
C00W N5 C00V C00Z -80.7(3) . . . . ?
C00W N5 C00Y C00N 75.6(4) . . . . ?
C00W C00Q C016 C01B -176.2(4) . . . . ?
C00X C00N C00Y N5 -152.6(3) . . . . ?
C00Y N5 C00V C00Z 155.4(3) . . . . ?
C00Y N5 C00W C00Q -149.4(3) . . . . ?
C00Y C00N C00X C01A -176.7(4) . . . . ?
C00Z N2 C00R C012 -176.4(3) . . . . ?
C00Z N2 C00R C013 1.1(5) . . . . ?
C00Z C014 C015 C013 1.4(6) . . . . ?
C012 N1 C012 C00R 77.9(5) 3_565 . . . ?
C012 N1 C012 C00R -160.8(3) 2_665 . . . ?
C012 C00R C013 C015 176.4(3) . . . . ?
C013 C00R C012 N1 17.7(5) . . . . ?
C016 C00Q C00W N5 -135.4(4) . . . . ?
C01C S04 O2 Fe01 -161.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1285.7 356.8 '36 H2O'
2 -0.333 0.333 0.833 1285.7 356.8 '36 H2O'
3 0.333 0.667 0.167 1285.7 356.8 '36 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2ox
_database_code_depnum_ccdc_archive 'CCDC 2307051'
loop_
_audit_author_name
_audit_author_address
'Subhankar Sutradhar'
;PhD Scholar at Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2025-12-31 downloaded from the CCDC.
;
_vrf_PLAT306_2ox                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......            
RESPONSE: We are unable to locate the H-atoms of the non-coordinated
water molecules, as the data quality of the crystal is not so good. 
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT430_2ox                 
;
PROBLEM:Short Inter D...A Contact...
RESPONSE: This alert appears possibly due to missing hydrogen bonds as the 
H-atoms could not be located.
;
# end Validation Reply Form 
_audit_creation_date             2023-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H46 B Fe2 N9 O4, 2(C F3 O3 S), 4(O)'
_chemical_formula_sum            'C47 H46 B F6 Fe2 N9 O14 S2'
_chemical_formula_weight         1261.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOBFSFe
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1154(11)
_cell_length_b                   11.9413(13)
_cell_length_c                   23.4628(19)
_cell_angle_alpha                75.890(9)
_cell_angle_beta                 83.290(8)
_cell_angle_gamma                79.167(9)
_cell_volume                     2692.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4301
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.3770
_cell_measurement_theta_min      1.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22910
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.91  13.09   1.00    8.00    --  -15.95 -59.25  20.08  108
  2  ω    -59.55  22.45   1.00    8.00    --  -15.95  83.74 174.05   82
  3  ω    -94.91  13.09   1.00    8.00    --  -15.95 -59.25 -84.92  108
  4  ω    -59.55  22.45   1.00    8.00    --  -15.95  83.74  72.05   82
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0329380000
_diffrn_orient_matrix_UB_12      0.0583352000
_diffrn_orient_matrix_UB_13      -0.0100943000
_diffrn_orient_matrix_UB_21      0.0191775000
_diffrn_orient_matrix_UB_22      -0.0041982000
_diffrn_orient_matrix_UB_23      -0.0295626000
_diffrn_orient_matrix_UB_31      -0.0606035000
_diffrn_orient_matrix_UB_32      -0.0208873000
_diffrn_orient_matrix_UB_33      -0.0011150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4985
_reflns_number_total             10038
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.62
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0043(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         10038
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1115
_refine_ls_restrained_S_all      1.015
_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)+(0.1607P)²+2.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2773
_refine_ls_wR_factor_ref         0.3370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 S1-C46
 1.8 with sigma of 0.02
 S4-C47
 1.8 with sigma of 0.02
 F7-C47
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim S1 \\sim O7 \\sim S4 \\sim F2 \\sim O9 \\sim C47 \\sim F9 \\sim O6
\\sim F7 \\sim F1 \\sim F5 \\sim O8 \\sim C46: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O9, S1, O7, S4, F2, C47, O10, F9, O6, F7, F1, F5, O8, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4(0.4) H4A(0.4) O027(0.75) S1(0.5) S4(0.5) F7(0.5) F9(0.5)
 F5(0.5) F2(0.5) O9(0.5) O6(0.5) C47(0.5) O10(0.5) O8(0.5) C46(0.5) O5(0.6)
 H5A(0.6) O11(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C40(H40A,H40B), C7(H7A,H7B), C33(H33A,H33B), C34(H34A,H34B),
 C8(H8A,H8B), C21(H21A,H21B), C14(H14A,H14B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C45(H45), C30(H30), C25(H25), C29(H29), C1(H1), C31(H31), C26(H26),
 C5(H5), C43(H43), C20(H20), C36(H36), C39(H39), C44(H44), C10(H10), C24(H24),
 C12(H12), C4(H4), C11(H11), C19(H19), C23(H23), C17(H17), C38(H38), C2(H2),
 C3(H3), C37(H37), C18(H18)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O5(H5A)
;
_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 0.59947(12) 0.21681(10) 0.30201(5) 0.0439(4) Uani 1 1 d . . . . .
Fe2 Fe 0.63020(11) 0.48783(10) 0.26076(5) 0.0427(4) Uani 1 1 d . . . . .
S003 S 0.1750(3) 0.7386(3) 0.10922(15) 0.0770(9) Uani 1 1 d . . . . .
O1 O 0.6911(5) 0.3363(4) 0.2896(2) 0.0462(14) Uani 1 1 d . . . . .
O2 O 0.4202(5) 0.2956(4) 0.2949(3) 0.0506(15) Uani 1 1 d . . . . .
O3 O 0.4420(5) 0.4967(4) 0.2665(2) 0.0476(14) Uani 1 1 d . . . . .
N2 N 0.6980(6) 0.1766(5) 0.2169(3) 0.0411(16) Uani 1 1 d . . . . .
N7 N 0.5980(7) 0.6757(6) 0.2167(3) 0.0470(17) Uani 1 1 d . . . . .
N3 N 0.5208(7) 0.0539(5) 0.3091(3) 0.0445(16) Uani 1 1 d . . . . .
N6 N 0.7148(7) 0.4715(5) 0.1701(3) 0.0431(16) Uani 1 1 d . . . . .
N1 N 0.4779(7) 0.3608(5) 0.1134(3) 0.0447(16) Uani 1 1 d . . . . .
N8 N 0.6391(7) 0.5338(6) 0.3433(3) 0.0505(18) Uani 1 1 d . . . . .
N4 N 0.5816(7) 0.1768(6) 0.3959(3) 0.0469(17) Uani 1 1 d . . . . .
N5 N 0.7764(6) 0.0790(5) 0.3273(3) 0.0419(16) Uani 1 1 d . . . . .
F00G F 0.0493(9) 0.8812(7) 0.0242(3) 0.116(3) Uani 1 1 d . . . . .
N9 N 0.8325(7) 0.5367(6) 0.2558(3) 0.0486(17) Uani 1 1 d . . . . .
O00I O 0.1553(8) 0.6266(6) 0.1440(4) 0.095(3) Uani 1 1 d . . . . .
C41 C 0.6052(8) -0.0450(6) 0.3235(4) 0.0437(19) Uani 1 1 d . . . . .
F00K F -0.0713(7) 0.7715(8) 0.0868(3) 0.117(3) Uani 1 1 d . . . . .
C28 C 0.6479(8) 0.2029(6) 0.1642(4) 0.0426(19) Uani 1 1 d . . . . .
C42 C 0.5651(9) -0.1502(7) 0.3279(4) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.625558 -0.221576 0.339283 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7030(9) 0.7295(7) 0.2084(4) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.7607(10) 0.5314(7) 0.3588(4) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.3256(9) 0.2770(8) 0.0679(4) 0.052(2) Uani 1 1 d . . . . .
O00Q O 1.0992(8) 0.2474(8) 0.3186(4) 0.110(3) Uani 1 1 d . . . . .
C27 C 0.5028(8) 0.2558(7) 0.1607(4) 0.0448(19) Uani 1 1 d . . . . .
H27A H 0.452136 0.196789 0.154618 0.054 Uiso 1 1 calc R U . . .
H27B H 0.467556 0.275867 0.198712 0.054 Uiso 1 1 calc R U . . .
C45 C 0.3961(8) 0.0537(7) 0.2979(4) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.336325 0.125734 0.287571 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8550(8) 0.1210(8) 0.1211(4) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.908260 0.101610 0.087651 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4702(10) 0.8481(7) 0.1642(4) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.386216 0.888080 0.149545 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8272(8) 0.1239(7) 0.2216(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.7250(9) 0.1771(7) 0.1157(4) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.688092 0.198143 0.078378 0.058 Uiso 1 1 calc R U . . .
C40 C 0.7462(8) -0.0404(6) 0.3365(4) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.759722 -0.081706 0.377976 0.056 Uiso 1 1 calc R U . . .
H40B H 0.811282 -0.083053 0.311084 0.056 Uiso 1 1 calc R U . . .
C1 C 0.2358(9) 0.2041(8) 0.0897(4) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.174474 0.218439 0.121987 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9084(9) 0.0928(7) 0.1743(4) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.998494 0.053071 0.178856 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8486(8) 0.4743(7) 0.1629(4) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.6530(9) 0.4674(7) 0.1234(4) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.6928(9) 0.1177(8) 0.4236(4) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.4847(9) 0.7353(7) 0.1936(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.409530 0.695904 0.198117 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3396(9) 0.3770(7) 0.0948(4) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.320565 0.452298 0.065605 0.060 Uiso 1 1 calc R U . . .
H7B H 0.273536 0.379484 0.129313 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8835(8) 0.1004(7) 0.2800(4) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.956023 0.031245 0.284147 0.059 Uiso 1 1 calc R U . . .
H33B H 0.923004 0.168458 0.282988 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8135(9) 0.1002(8) 0.3825(3) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.857742 0.170385 0.373273 0.058 Uiso 1 1 calc R U . . .
H34B H 0.878602 0.032464 0.401607 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4120(9) 0.2572(8) 0.0206(4) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.476824 0.307099 0.005091 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4355(10) -0.1509(8) 0.3155(4) 0.059(2) Uani 1 1 d . . . . .
H43 H 0.405856 -0.222590 0.317083 0.071 Uiso 1 1 calc R U . . .
F019 F 0.0663(11) 0.7008(8) 0.0246(4) 0.149(4) Uani 1 1 d . . . . .
C20 C 0.5316(10) 0.5568(7) 0.3811(4) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.443573 0.556552 0.370863 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6912(11) 0.0834(9) 0.4834(4) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.770570 0.041663 0.501680 0.078 Uiso 1 1 calc R U . . .
C39 C 0.4666(9) 0.2009(8) 0.4289(4) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.386778 0.240016 0.410238 0.070 Uiso 1 1 calc R U . . .
O01D O 0.1405(11) 0.8319(8) 0.1398(4) 0.118(3) Uani 1 1 d . . . . .
C44 C 0.3522(10) -0.0490(8) 0.3011(4) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.262054 -0.048030 0.293005 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7237(11) 0.4639(8) 0.0702(4) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.678512 0.458536 0.037948 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5787(11) 0.9031(8) 0.1560(4) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.571910 0.982406 0.134936 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5053(9) 0.4634(7) 0.1283(4) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.468239 0.464584 0.169162 0.062 Uiso 1 1 calc R U . . .
H8B H 0.459222 0.533903 0.101748 0.062 Uiso 1 1 calc R U . . .
O01I O 0.2966(9) 0.7424(9) 0.0761(5) 0.136(4) Uani 1 1 d . . . . .
C21 C 0.8315(9) 0.6637(7) 0.2330(4) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.905817 0.674949 0.201814 0.073 Uiso 1 1 calc R U . . .
H21B H 0.849758 0.697300 0.265324 0.073 Uiso 1 1 calc R U . . .
C14 C 0.9166(8) 0.4678(8) 0.2165(4) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.937064 0.385033 0.238121 0.070 Uiso 1 1 calc R U . . .
H14B H 1.003119 0.497488 0.204845 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9195(11) 0.4739(9) 0.1091(5) 0.069(3) Uani 1 1 d . . . . .
H12 H 1.013173 0.477999 0.104563 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8739(9) 0.4966(8) 0.3160(4) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.953243 0.531292 0.319475 0.067 Uiso 1 1 calc R U . . .
H15B H 0.900185 0.410363 0.325310 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4063(11) 0.1655(9) -0.0050(5) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.464763 0.153524 -0.038548 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8559(11) 0.4678(9) 0.0634(4) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.904350 0.466358 0.026357 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5469(13) 0.5803(8) 0.4334(4) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.470625 0.593809 0.460057 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6977(11) 0.8444(8) 0.1781(4) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.774733 0.881790 0.172738 0.076 Uiso 1 1 calc R U . . .
C17 C 0.7814(12) 0.5574(10) 0.4106(5) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.870353 0.556297 0.420156 0.090 Uiso 1 1 calc R U . . .
C38 C 0.4634(12) 0.1686(10) 0.4910(5) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.382824 0.188912 0.514101 0.093 Uiso 1 1 calc R U . . .
O4 O 0.2329(17) 0.4407(17) 0.2945(11) 0.078(7) Uani 0.4 1 d . . P A 1
H4A H 0.190178 0.392511 0.287256 0.117 Uiso 0.4 1 calc R U P A 1
C2 C 0.2295(10) 0.1096(9) 0.0669(5) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.167685 0.057640 0.083893 0.085 Uiso 1 1 calc R U . . .
C01V C 0.0494(14) 0.7774(11) 0.0600(5) 0.081(3) Uani 1 1 d . . . . .
C3 C 0.3152(11) 0.0925(10) 0.0188(5) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.311129 0.028860 0.001769 0.094 Uiso 1 1 calc R U . . .
B1 B 0.3721(10) 0.4093(10) 0.2791(5) 0.059(3) Uani 1 1 d . . . . .
O01Y O 0.2253(11) 0.6471(10) 0.3151(5) 0.150(4) Uani 1 1 d . . . . .
C37 C 0.5741(12) 0.1093(9) 0.5173(4) 0.067(3) Uani 1 1 d . . . . .
H37 H 0.571941 0.085262 0.559026 0.080 Uiso 1 1 calc R U . . .
O020 O 1.0499(10) -0.1595(8) 0.2568(5) 0.124(3) Uani 1 1 d . . . . .
C18 C 0.6749(15) 0.5843(10) 0.4476(5) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.687073 0.605724 0.482796 0.113 Uiso 1 1 calc R U . . .
O027 O 0.1723(17) 0.493(2) 0.4161(9) 0.196(8) Uani 0.75 1 d . . P B 1
S1 S 1.049(2) 0.2172(19) 0.4933(10) 0.138(5) Uani 0.5 1 d D U P C 1
O7 O 1.1376(12) 0.2012(11) 0.5343(6) 0.165(5) Uani 1 1 d . U . . .
S4 S 1.014(2) 0.246(2) 0.5032(12) 0.145(5) Uani 0.5 1 d D U P C 2
F7 F 0.8888(17) 0.101(2) 0.5760(8) 0.151(6) Uani 0.5 1 d D U P C 2
F9 F 0.803(2) 0.3057(19) 0.4787(13) 0.188(7) Uani 0.5 1 d . U P C 1
F1 F 0.7933(14) 0.2540(12) 0.5606(6) 0.197(4) Uani 1 1 d . U . . .
F5 F 0.901(2) 0.3869(19) 0.5387(14) 0.187(9) Uani 0.5 1 d . U P C 1
F2 F 0.9505(19) 0.2185(18) 0.6115(10) 0.158(6) Uani 0.5 1 d . U P C 2
O9 O 0.999(3) 0.378(2) 0.5046(11) 0.142(7) Uani 0.5 1 d . U P C 2
O6 O 1.093(3) 0.284(4) 0.4349(12) 0.223(12) Uani 0.5 1 d . U P C 1
C47 C 0.921(6) 0.208(4) 0.5746(18) 0.193(8) Uani 0.5 1 d D U P C 2
O10 O 1.017(2) 0.107(2) 0.4823(13) 0.168(8) Uani 0.5 1 d . U P C 1
O8 O 0.949(3) 0.226(3) 0.4564(14) 0.190(9) Uani 0.5 1 d . U P C 2
C46 C 0.883(3) 0.286(4) 0.518(3) 0.166(7) Uani 0.5 1 d D U P C 1
O5 O 0.2388(13) 0.4354(12) 0.2504(6) 0.072(4) Uani 0.6 1 d . . P A 2
H5A H 0.224632 0.374613 0.241754 0.107 Uiso 0.6 1 calc R U P A 2
O11 O 0.168(5) 0.411(4) 0.399(2) 0.14(2) Uani 0.25 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.792(5) . ?
Fe1 O2 1.885(6) . ?
Fe1 N2 2.244(7) . ?
Fe1 N3 2.200(6) . ?
Fe1 N4 2.131(7) . ?
Fe1 N5 2.220(7) . ?
Fe2 O1 1.787(5) . ?
Fe2 O3 1.878(5) . ?
Fe2 N7 2.209(7) . ?
Fe2 N6 2.238(7) . ?
Fe2 N8 2.153(7) . ?
Fe2 N9 2.214(6) . ?
S003 O00I 1.423(7) . ?
S003 O01D 1.437(9) . ?
S003 O01I 1.378(8) . ?
S003 C01V 1.738(13) . ?
O2 B1 1.329(12) . ?
O3 B1 1.324(11) . ?
N2 C28 1.335(10) . ?
N2 C32 1.344(10) . ?
N7 C22 1.314(10) . ?
N7 C26 1.328(11) . ?
N3 C41 1.316(10) . ?
N3 C45 1.318(10) . ?
N6 C13 1.349(10) . ?
N6 C9 1.338(10) . ?
N1 C27 1.461(10) . ?
N1 C7 1.478(10) . ?
N1 C8 1.435(9) . ?
N8 C16 1.316(11) . ?
N8 C20 1.352(11) . ?
N4 C35 1.354(11) . ?
N4 C39 1.345(10) . ?
N5 C40 1.474(9) . ?
N5 C33 1.468(10) . ?
N5 C34 1.480(10) . ?
F00G C01V 1.318(12) . ?
N9 C21 1.478(10) . ?
N9 C14 1.474(10) . ?
N9 C15 1.459(11) . ?
C41 C42 1.369(10) . ?
C41 C40 1.506(11) . ?
F00K C01V 1.312(13) . ?
C28 C27 1.487(11) . ?
C28 C29 1.368(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(12) . ?
C22 C21 1.487(12) . ?
C22 C23 1.377(12) . ?
C16 C15 1.499(12) . ?
C16 C17 1.372(13) . ?
C6 C1 1.348(12) . ?
C6 C7 1.517(11) . ?
C6 C5 1.370(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C44 1.363(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.364(11) . ?
C30 C31 1.359(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.345(12) . ?
C25 C24 1.353(13) . ?
C32 C31 1.385(11) . ?
C32 C33 1.489(12) . ?
C29 H29 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.376(13) . ?
C31 H31 0.9500 . ?
C13 C14 1.483(12) . ?
C13 C12 1.377(12) . ?
C9 C10 1.370(12) . ?
C9 C8 1.494(11) . ?
C35 C34 1.480(11) . ?
C35 C36 1.361(12) . ?
C26 H26 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.337(12) . ?
F019 C01V 1.354(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.354(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.413(14) . ?
C44 H44 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.336(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.336(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.366(14) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.386(16) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.344(16) . ?
C38 H38 0.9500 . ?
C38 C37 1.336(14) . ?
O4 H4A 0.8400 . ?
O4 B1 1.42(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(15) . ?
C3 H3 0.9500 . ?
B1 O5 1.523(17) . ?
C37 H37 0.9500 . ?
C18 H18 0.9500 . ?
S1 O7 1.35(3) . ?
S1 O6 1.47(4) . ?
S1 O10 1.49(3) . ?
S1 C46 1.816(19) . ?
O7 S4 1.46(3) . ?
S4 O9 1.56(3) . ?
S4 C47 1.82(2) . ?
S4 O8 1.44(4) . ?
F7 C47 1.36(2) . ?
F9 C46 1.25(5) . ?
F1 C47 1.35(6) . ?
F1 C46 1.31(4) . ?
F5 C46 1.46(5) . ?
F2 C47 0.99(5) . ?
O5 H5A 0.8400 . ?

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
O1 Fe1 O2 101.8(2) . . ?
O1 Fe1 N2 88.7(2) . . ?
O1 Fe1 N3 169.3(2) . . ?
O1 Fe1 N4 98.7(3) . . ?
O1 Fe1 N5 94.9(2) . . ?
O2 Fe1 N2 112.5(3) . . ?
O2 Fe1 N3 87.2(2) . . ?
O2 Fe1 N4 94.3(3) . . ?
O2 Fe1 N5 161.7(2) . . ?
N3 Fe1 N2 82.4(2) . . ?
N3 Fe1 N5 77.0(2) . . ?
N4 Fe1 N2 150.2(3) . . ?
N4 Fe1 N3 86.3(2) . . ?
N4 Fe1 N5 75.8(2) . . ?
N5 Fe1 N2 74.9(2) . . ?
O1 Fe2 O3 103.7(2) . . ?
O1 Fe2 N7 168.1(2) . . ?
O1 Fe2 N6 90.7(2) . . ?
O1 Fe2 N8 93.2(3) . . ?
O1 Fe2 N9 92.9(2) . . ?
O3 Fe2 N7 87.5(2) . . ?
O3 Fe2 N6 109.8(3) . . ?
O3 Fe2 N8 95.8(3) . . ?
O3 Fe2 N9 161.6(2) . . ?
N7 Fe2 N6 81.6(2) . . ?
N7 Fe2 N9 76.6(3) . . ?
N8 Fe2 N7 89.5(2) . . ?
N8 Fe2 N6 152.3(3) . . ?
N8 Fe2 N9 75.1(3) . . ?
N9 Fe2 N6 77.3(3) . . ?
O00I S003 O01D 114.6(6) . . ?
O00I S003 C01V 104.8(5) . . ?
O01D S003 C01V 100.5(6) . . ?
O01I S003 O00I 115.8(6) . . ?
O01I S003 O01D 112.2(7) . . ?
O01I S003 C01V 106.9(7) . . ?
Fe2 O1 Fe1 127.4(3) . . ?
B1 O2 Fe1 130.3(5) . . ?
B1 O3 Fe2 128.0(6) . . ?
C28 N2 Fe1 129.0(5) . . ?
C28 N2 C32 118.5(7) . . ?
C32 N2 Fe1 112.4(5) . . ?
C22 N7 Fe2 117.0(6) . . ?
C22 N7 C26 117.6(8) . . ?
C26 N7 Fe2 125.1(5) . . ?
C41 N3 Fe1 117.0(5) . . ?
C41 N3 C45 120.6(7) . . ?
C45 N3 Fe1 122.4(5) . . ?
C13 N6 Fe2 111.5(6) . . ?
C9 N6 Fe2 130.4(5) . . ?
C9 N6 C13 117.9(7) . . ?
C27 N1 C7 110.3(6) . . ?
C8 N1 C27 112.9(7) . . ?
C8 N1 C7 112.1(6) . . ?
C16 N8 Fe2 116.0(6) . . ?
C16 N8 C20 118.7(8) . . ?
C20 N8 Fe2 125.1(6) . . ?
C35 N4 Fe1 117.0(5) . . ?
C39 N4 Fe1 124.4(7) . . ?
C39 N4 C35 118.4(8) . . ?
C40 N5 Fe1 112.9(5) . . ?
C40 N5 C34 111.1(6) . . ?
C33 N5 Fe1 106.7(5) . . ?
C33 N5 C40 111.0(6) . . ?
C33 N5 C34 110.8(6) . . ?
C34 N5 Fe1 104.2(5) . . ?
C21 N9 Fe2 112.7(5) . . ?
C14 N9 Fe2 104.3(5) . . ?
C14 N9 C21 111.6(7) . . ?
C15 N9 Fe2 104.7(5) . . ?
C15 N9 C21 112.0(7) . . ?
C15 N9 C14 111.0(7) . . ?
N3 C41 C42 120.8(8) . . ?
N3 C41 C40 118.7(7) . . ?
C42 C41 C40 120.5(7) . . ?
N2 C28 C27 117.5(7) . . ?
N2 C28 C29 121.4(8) . . ?
C29 C28 C27 121.0(8) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(8) . . ?
C43 C42 H42 120.6 . . ?
N7 C22 C21 118.5(7) . . ?
N7 C22 C23 122.3(9) . . ?
C23 C22 C21 119.2(8) . . ?
N8 C16 C15 114.8(8) . . ?
N8 C16 C17 122.2(9) . . ?
C17 C16 C15 123.0(9) . . ?
C1 C6 C7 123.1(8) . . ?
C1 C6 C5 118.5(8) . . ?
C5 C6 C7 118.3(8) . . ?
N1 C27 C28 113.7(6) . . ?
N1 C27 H27A 108.8 . . ?
N1 C27 H27B 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N3 C45 H45 119.7 . . ?
N3 C45 C44 120.7(8) . . ?
C44 C45 H45 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.1(8) . . ?
C26 C25 H25 121.0 . . ?
C26 C25 C24 118.0(10) . . ?
C24 C25 H25 121.0 . . ?
N2 C32 C31 122.4(8) . . ?
N2 C32 C33 117.8(7) . . ?
C31 C32 C33 119.7(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
N5 C40 C41 114.3(6) . . ?
N5 C40 H40A 108.7 . . ?
N5 C40 H40B 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C6 C1 H1 118.8 . . ?
C6 C1 C2 122.5(9) . . ?
C2 C1 H1 118.8 . . ?
C30 C31 C32 117.8(8) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N6 C13 C14 116.7(7) . . ?
N6 C13 C12 121.3(9) . . ?
C12 C13 C14 121.9(8) . . ?
N6 C9 C10 121.1(8) . . ?
N6 C9 C8 120.8(7) . . ?
C10 C9 C8 118.1(9) . . ?
N4 C35 C34 113.1(8) . . ?
N4 C35 C36 122.0(9) . . ?
C36 C35 C34 124.9(9) . . ?
N7 C26 C25 123.9(8) . . ?
N7 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N1 C7 C6 109.8(7) . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N5 C33 C32 109.9(7) . . ?
N5 C33 H33A 109.7 . . ?
N5 C33 H33B 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N5 C34 C35 111.0(7) . . ?
N5 C34 H34A 109.4 . . ?
N5 C34 H34B 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(9) . . ?
C4 C5 H5 119.5 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 118.9(8) . . ?
C44 C43 H43 120.5 . . ?
N8 C20 H20 119.4 . . ?
N8 C20 C19 121.3(10) . . ?
C19 C20 H20 119.4 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(10) . . ?
C37 C36 H36 120.2 . . ?
N4 C39 H39 119.7 . . ?
N4 C39 C38 120.6(10) . . ?
C38 C39 H39 119.7 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(9) . . ?
C43 C44 H44 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(10) . . ?
C11 C10 H10 119.8 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(9) . . ?
C23 C24 H24 120.0 . . ?
N1 C8 C9 112.1(7) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N9 C21 C22 114.4(6) . . ?
N9 C21 H21A 108.7 . . ?
N9 C21 H21B 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N9 C14 C13 111.9(7) . . ?
N9 C14 H14A 109.2 . . ?
N9 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
N9 C15 C16 110.4(7) . . ?
N9 C15 H15A 109.6 . . ?
N9 C15 H15B 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(10) . . ?
C3 C4 H4 120.6 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(10) . . ?
C18 C19 H19 120.3 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.1(9) . . ?
C24 C23 H23 121.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(11) . . ?
C18 C17 H17 120.2 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(9) . . ?
C37 C38 H38 120.1 . . ?
B1 O4 H4A 109.5 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(9) . . ?
C3 C2 H2 121.0 . . ?
F00G C01V S003 114.0(9) . . ?
F00G C01V F019 105.4(9) . . ?
F00K C01V S003 112.3(8) . . ?
F00K C01V F00G 109.4(11) . . ?
F00K C01V F019 104.8(11) . . ?
F019 C01V S003 110.3(10) . . ?
C4 C3 C2 121.1(10) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O2 B1 O4 114.9(11) . . ?
O2 B1 O5 113.3(9) . . ?
O3 B1 O2 127.1(9) . . ?
O3 B1 O4 115.1(11) . . ?
O3 B1 O5 115.1(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.2 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(11) . . ?
C17 C18 H18 120.6 . . ?
O7 S1 O6 113(2) . . ?
O7 S1 O10 115.1(18) . . ?
O7 S1 C46 111(2) . . ?
O6 S1 O10 105(3) . . ?
O6 S1 C46 110(3) . . ?
O10 S1 C46 101(2) . . ?
O7 S4 O9 99.3(18) . . ?
O7 S4 C47 87(3) . . ?
O9 S4 C47 93.7(18) . . ?
O8 S4 O7 140(2) . . ?
O8 S4 O9 114(2) . . ?
O8 S4 C47 112(3) . . ?
F7 C47 S4 104(3) . . ?
F1 C47 S4 101(3) . . ?
F1 C47 F7 87(3) . . ?
F2 C47 S4 123(4) . . ?
F2 C47 F7 117(4) . . ?
F2 C47 F1 118(5) . . ?
F9 C46 S1 111(4) . . ?
F9 C46 F1 94(3) . . ?
F9 C46 F5 116(4) . . ?
F1 C46 S1 134(4) . . ?
F1 C46 F5 94(3) . . ?
F5 C46 S1 107(3) . . ?
B1 O5 H5A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 B1 O3 -2.9(17) . . . . ?
Fe1 O2 B1 O4 -162.5(12) . . . . ?
Fe1 O2 B1 O5 151.8(8) . . . . ?
Fe1 N2 C28 C27 -6.8(9) . . . . ?
Fe1 N2 C28 C29 176.4(5) . . . . ?
Fe1 N2 C32 C31 -178.9(6) . . . . ?
Fe1 N2 C32 C33 0.2(8) . . . . ?
Fe1 N3 C41 C42 -178.9(6) . . . . ?
Fe1 N3 C41 C40 2.5(10) . . . . ?
Fe1 N3 C45 C44 178.0(6) . . . . ?
Fe1 N4 C35 C34 5.2(9) . . . . ?
Fe1 N4 C35 C36 -177.2(7) . . . . ?
Fe1 N4 C39 C38 178.5(6) . . . . ?
Fe1 N5 C40 C41 3.4(8) . . . . ?
Fe1 N5 C33 C32 -45.6(7) . . . . ?
Fe1 N5 C34 C35 46.8(7) . . . . ?
Fe2 O3 B1 O2 5.6(16) . . . . ?
Fe2 O3 B1 O4 165.1(12) . . . . ?
Fe2 O3 B1 O5 -148.8(8) . . . . ?
Fe2 N7 C22 C21 -4.5(10) . . . . ?
Fe2 N7 C22 C23 175.7(6) . . . . ?
Fe2 N7 C26 C25 -176.2(6) . . . . ?
Fe2 N6 C13 C14 9.5(9) . . . . ?
Fe2 N6 C13 C12 -175.3(7) . . . . ?
Fe2 N6 C9 C10 176.2(6) . . . . ?
Fe2 N6 C9 C8 -5.5(11) . . . . ?
Fe2 N8 C16 C15 0.0(9) . . . . ?
Fe2 N8 C16 C17 -179.2(7) . . . . ?
Fe2 N8 C20 C19 177.1(7) . . . . ?
Fe2 N9 C21 C22 -10.0(10) . . . . ?
Fe2 N9 C14 C13 46.4(8) . . . . ?
Fe2 N9 C15 C16 -46.0(7) . . . . ?
O1 Fe1 O2 B1 6.0(9) . . . . ?
O1 Fe2 O3 B1 -10.5(9) . . . . ?
O2 Fe1 O1 Fe2 -13.1(4) . . . . ?
O3 Fe2 O1 Fe1 15.0(4) . . . . ?
N2 Fe1 O1 Fe2 99.6(4) . . . . ?
N2 Fe1 O2 B1 -87.5(9) . . . . ?
N2 C28 C27 N1 130.8(7) . . . . ?
N2 C28 C29 C30 1.5(11) . . . . ?
N2 C32 C31 C30 2.3(12) . . . . ?
N2 C32 C33 N5 31.3(9) . . . . ?
N7 Fe2 O1 Fe1 -145.5(10) . . . . ?
N7 Fe2 O3 B1 165.5(8) . . . . ?
N7 C22 C21 N9 9.9(12) . . . . ?
N7 C22 C23 C24 -0.2(13) . . . . ?
N3 Fe1 O1 Fe2 133.4(13) . . . . ?
N3 Fe1 O2 B1 -168.1(9) . . . . ?
N3 C41 C42 C43 1.6(13) . . . . ?
N3 C41 C40 N5 -4.0(11) . . . . ?
N3 C45 C44 C43 -0.1(14) . . . . ?
N6 Fe2 O1 Fe1 -95.7(4) . . . . ?
N6 Fe2 O3 B1 85.3(8) . . . . ?
N6 C13 C14 N9 -39.5(10) . . . . ?
N6 C13 C12 C11 -1.7(14) . . . . ?
N6 C9 C10 C11 -2.0(14) . . . . ?
N6 C9 C8 N1 -120.9(8) . . . . ?
N8 Fe2 O1 Fe1 111.7(4) . . . . ?
N8 Fe2 O3 B1 -105.3(8) . . . . ?
N8 C16 C15 N9 32.6(10) . . . . ?
N8 C16 C17 C18 1.2(16) . . . . ?
N8 C20 C19 C18 2.0(15) . . . . ?
N4 Fe1 O1 Fe2 -109.4(4) . . . . ?
N4 Fe1 O2 B1 105.8(9) . . . . ?
N4 C35 C34 N5 -36.3(10) . . . . ?
N4 C35 C36 C37 -0.3(14) . . . . ?
N4 C39 C38 C37 -2.8(14) . . . . ?
N5 Fe1 O1 Fe2 174.3(4) . . . . ?
N5 Fe1 O2 B1 161.9(9) . . . . ?
N9 Fe2 O1 Fe1 -173.0(4) . . . . ?
N9 Fe2 O3 B1 -164.5(9) . . . . ?
O00I S003 C01V F00G 178.8(8) . . . . ?
O00I S003 C01V F00K 53.6(10) . . . . ?
O00I S003 C01V F019 -62.9(9) . . . . ?
C41 N3 C45 C44 0.0(13) . . . . ?
C41 C42 C43 C44 -1.7(13) . . . . ?
C28 N2 C32 C31 -2.1(11) . . . . ?
C28 N2 C32 C33 177.1(6) . . . . ?
C42 C41 C40 N5 177.4(7) . . . . ?
C42 C43 C44 C45 1.0(14) . . . . ?
C22 N7 C26 C25 -2.4(13) . . . . ?
C16 N8 C20 C19 1.8(12) . . . . ?
C16 C17 C18 C19 2.7(17) . . . . ?
C6 C1 C2 C3 -2.4(16) . . . . ?
C6 C5 C4 C3 -1.9(16) . . . . ?
C27 N1 C7 C6 -64.9(9) . . . . ?
C27 N1 C8 C9 77.7(9) . . . . ?
C27 C28 C29 C30 -175.3(7) . . . . ?
C45 N3 C41 C42 -0.7(12) . . . . ?
C45 N3 C41 C40 -179.3(7) . . . . ?
C25 C24 C23 C22 0.0(14) . . . . ?
C32 N2 C28 C27 177.0(6) . . . . ?
C32 N2 C28 C29 0.2(10) . . . . ?
C29 C28 C27 N1 -52.3(10) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C40 N5 C33 C32 77.7(8) . . . . ?
C40 N5 C34 C35 -75.1(8) . . . . ?
C40 C41 C42 C43 -179.8(8) . . . . ?
C1 C6 C7 N1 120.0(9) . . . . ?
C1 C6 C5 C4 1.0(14) . . . . ?
C1 C2 C3 C4 1.5(17) . . . . ?
C31 C30 C29 C28 -1.2(12) . . . . ?
C31 C32 C33 N5 -149.6(7) . . . . ?
C13 N6 C9 C10 1.2(11) . . . . ?
C13 N6 C9 C8 179.6(7) . . . . ?
C13 C12 C11 C10 1.0(16) . . . . ?
C9 N6 C13 C14 -174.6(7) . . . . ?
C9 N6 C13 C12 0.5(11) . . . . ?
C9 C10 C11 C12 0.8(16) . . . . ?
C35 N4 C39 C38 2.0(12) . . . . ?
C35 C36 C37 C38 -0.4(15) . . . . ?
C26 N7 C22 C21 -178.9(8) . . . . ?
C26 N7 C22 C23 1.3(12) . . . . ?
C26 C25 C24 C23 -0.9(14) . . . . ?
C7 N1 C27 C28 154.4(7) . . . . ?
C7 N1 C8 C9 -157.0(7) . . . . ?
C7 C6 C1 C2 -176.1(9) . . . . ?
C7 C6 C5 C4 178.4(9) . . . . ?
C33 N5 C40 C41 -116.2(8) . . . . ?
C33 N5 C34 C35 161.1(7) . . . . ?
C33 C32 C31 C30 -176.8(7) . . . . ?
C34 N5 C40 C41 120.1(8) . . . . ?
C34 N5 C33 C32 -158.4(7) . . . . ?
C34 C35 C36 C37 177.0(8) . . . . ?
C5 C6 C1 C2 1.2(15) . . . . ?
C5 C6 C7 N1 -57.3(11) . . . . ?
C5 C4 C3 C2 0.6(17) . . . . ?
C20 N8 C16 C15 175.7(7) . . . . ?
C20 N8 C16 C17 -3.5(13) . . . . ?
C20 C19 C18 C17 -4.2(17) . . . . ?
C36 C35 C34 N5 146.1(8) . . . . ?
C39 N4 C35 C34 -178.1(7) . . . . ?
C39 N4 C35 C36 -0.5(12) . . . . ?
C39 C38 C37 C36 1.9(15) . . . . ?
O01D S003 C01V F00G 59.6(10) . . . . ?
O01D S003 C01V F00K -65.6(10) . . . . ?
O01D S003 C01V F019 178.0(8) . . . . ?
C10 C9 C8 N1 57.5(10) . . . . ?
C24 C25 C26 N7 2.2(14) . . . . ?
C8 N1 C27 C28 -79.3(9) . . . . ?
C8 N1 C7 C6 168.4(7) . . . . ?
C8 C9 C10 C11 179.7(9) . . . . ?
O01I S003 C01V F00G -57.7(10) . . . . ?
O01I S003 C01V F00K 177.1(9) . . . . ?
O01I S003 C01V F019 60.6(10) . . . . ?
C21 N9 C14 C13 -75.6(9) . . . . ?
C21 N9 C15 C16 76.4(8) . . . . ?
C21 C22 C23 C24 -180.0(9) . . . . ?
C14 N9 C21 C22 106.9(9) . . . . ?
C14 N9 C15 C16 -158.0(7) . . . . ?
C14 C13 C12 C11 173.2(9) . . . . ?
C12 C13 C14 N9 145.4(8) . . . . ?
C15 N9 C21 C22 -127.8(8) . . . . ?
C15 N9 C14 C13 158.6(7) . . . . ?
C15 C16 C17 C18 -177.9(10) . . . . ?
C23 C22 C21 N9 -170.3(8) . . . . ?
C17 C16 C15 N9 -148.2(9) . . . . ?
O7 S1 C46 F9 177(3) . . . . ?
O7 S1 C46 F1 -65(6) . . . . ?
O7 S1 C46 F5 49(4) . . . . ?
O7 S4 C47 F7 -97(4) . . . . ?
O7 S4 C47 F1 173(2) . . . . ?
O7 S4 C47 F2 39(6) . . . . ?
O9 S4 C47 F7 164(4) . . . . ?
O9 S4 C47 F1 74(2) . . . . ?
O9 S4 C47 F2 -60(6) . . . . ?
O6 S1 C46 F9 50(5) . . . . ?
O6 S1 C46 F1 168(5) . . . . ?
O6 S1 C46 F5 -78(4) . . . . ?
O10 S1 C46 F9 -61(4) . . . . ?
O10 S1 C46 F1 58(6) . . . . ?
O10 S1 C46 F5 172(3) . . . . ?
O8 S4 C47 F7 46(5) . . . . ?
O8 S4 C47 F1 -44(3) . . . . ?
O8 S4 C47 F2 -178(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_solve1
_database_code_depnum_ccdc_archive 'CCDC 2246120'
loop_
_audit_author_name
_audit_author_address
'Arghyadip Bhowmik'
;PhD Scholar at Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2025-12-31 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H43 F12 Fe2 N9 O12 S4'
_chemical_formula_sum            'C49 H47 F12 Fe2 N9 O12 S4'
_chemical_formula_weight         1421.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C N H O S F N'
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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   16.3495(17)
_cell_length_b                   21.6468(14)
_cell_length_c                   30.9371(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10949.1(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    159(20)
_cell_measurement_theta_max      21.1990
_cell_measurement_theta_min      1.6930
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_preparation       'Layer diffusion'
_exptl_crystal_recrystallization_method 
'Layer diffusion using CH2Cl2 and hexane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25603
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.694
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.91  13.09   1.00   10.00    --  -15.95 -59.25 173.08  114
  2  ω    -59.55  22.45   1.00   10.00    --  -15.95  83.74 -29.95   82
  3  ω   -100.91  13.09   1.00   10.00    --  -15.95 -59.25  71.08  114
  4  ω    -59.55  22.45   1.00   10.00    --  -15.95  83.74-134.95   82
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307188000
_diffrn_orient_matrix_UB_12      0.0150056000
_diffrn_orient_matrix_UB_13      0.0122836000
_diffrn_orient_matrix_UB_21      -0.0300412000
_diffrn_orient_matrix_UB_22      0.0100647000
_diffrn_orient_matrix_UB_23      0.0149934000
_diffrn_orient_matrix_UB_31      0.0058845000
_diffrn_orient_matrix_UB_32      -0.0273377000
_diffrn_orient_matrix_UB_33      0.0122614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3968
_reflns_number_total             5180
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 1352 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.102
_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)+(0.0945P)²+41.7034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C014, C017
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C014 \\sim C017: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Others
 Fixed Sof: H1(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5)
5.a Riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C015(H01A,H01B), C018(H01C,H01D), C7B(H7BA,H7BB)
5.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00N(H00N), C00T(H00T), C00X(H00X), C00Y(H00Y),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C017(H017),
 C1A(H1A), C2A(H2A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53512(11) 0.70769(7) 0.57218(4) 0.0494(5) Uani 1 1 d . . . . .
S1 S 0.4041(2) 0.59039(15) 0.54239(9) 0.0629(9) Uani 1 1 d . . . . .
O1 O 0.4636(6) 0.6398(4) 0.5398(3) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.4064(6) 0.5559(4) 0.5815(3) 0.070(3) Uani 1 1 d . . . . .
F2 F 0.2463(7) 0.5898(5) 0.5465(4) 0.122(4) Uani 1 1 d . . . . .
F3 F 0.4955(7) 0.7402(5) 0.4368(4) 0.115(4) Uani 1 1 d . . . . .
N4 N 0.4416(7) 0.7342(4) 0.6187(3) 0.053(2) Uani 1 1 d . . . . .
F1 F 0.4323(8) 0.8241(5) 0.4192(3) 0.116(4) Uani 1 1 d . . . . .
N5 N 0.5675(6) 0.6512(4) 0.6286(3) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.6082(7) 0.7743(4) 0.6092(3) 0.056(2) Uani 1 1 d . . . . .
F4 F 0.3698(8) 0.7580(6) 0.4561(4) 0.124(4) Uani 1 1 d . . . . .
O4 O 0.3991(9) 0.5550(5) 0.5044(3) 0.102(4) Uani 1 1 d . . . . .
O2 O 0.4960(7) 0.7669(4) 0.5255(3) 0.076(3) Uani 1 1 d . . . . .
N2 N 0.6444(6) 0.6548(5) 0.5522(3) 0.056(3) Uani 1 1 d . . . . .
F5 F 0.3020(7) 0.6634(6) 0.5792(5) 0.139(5) Uani 1 1 d . . . . .
N1 N 0.750000 0.750000 0.4716(4) 0.082(6) Uani 1 2 d S T P . .
H1 H 0.786970 0.776130 0.475365 0.098 Uiso 0.5 1 d R U P A 2
O5 O 0.5483(8) 0.8499(6) 0.4838(4) 0.116(5) Uani 1 1 d . . . . .
C00J C 0.6323(10) 0.6838(5) 0.6510(3) 0.061(3) Uani 1 1 d . . . . .
H00J H 0.673114 0.662818 0.667166 0.073 Uiso 1 1 calc R U . . .
O6 O 0.4078(9) 0.8564(5) 0.5107(4) 0.106(4) Uani 1 1 d . . . . .
C00L C 0.6306(8) 0.7524(5) 0.6472(3) 0.054(3) Uani 1 1 d . . . . .
C00M C 0.3524(9) 0.7711(7) 0.6892(5) 0.072(4) Uani 1 1 d . . . . .
H00M H 0.321147 0.783788 0.713465 0.086 Uiso 1 1 calc R U . . .
C00N C 0.4005(10) 0.7199(6) 0.6914(4) 0.070(4) Uani 1 1 d . . . . .
H00N H 0.403337 0.696521 0.717343 0.084 Uiso 1 1 calc R U . . .
C00O C 0.6543(8) 0.6013(6) 0.5747(4) 0.062(3) Uani 1 1 d . . . . .
F6 F 0.2978(8) 0.6653(5) 0.5110(5) 0.141(5) Uani 1 1 d . . . . .
C00S C 0.4447(8) 0.7022(5) 0.6559(4) 0.054(3) Uani 1 1 d . . . . .
C00T C 0.3944(8) 0.7833(5) 0.6165(5) 0.062(3) Uani 1 1 d . . . . .
H00T H 0.390535 0.805473 0.590139 0.074 Uiso 1 1 calc R U . . .
C00U C 0.4419(12) 0.7829(7) 0.4506(5) 0.079(4) Uani 1 1 d . . . . .
C00V C 0.6969(8) 0.6677(7) 0.5191(4) 0.066(4) Uani 1 1 d . . . . .
C00W C 0.5955(8) 0.5928(5) 0.6110(4) 0.057(3) Uani 1 1 d . . . . .
H00A H 0.547740 0.568936 0.600630 0.069 Uiso 1 1 calc R U . . .
H00B H 0.622187 0.568662 0.634227 0.069 Uiso 1 1 calc R U . . .
C00X C 0.6104(9) 0.8351(5) 0.6028(5) 0.071(4) Uani 1 1 d . . . . .
H00X H 0.592318 0.851161 0.575883 0.086 Uiso 1 1 calc R U . . .
C00Y C 0.3498(9) 0.8033(7) 0.6525(5) 0.076(4) Uani 1 1 d . . . . .
H00Y H 0.317676 0.839774 0.650803 0.092 Uiso 1 1 calc R U . . .
C00Z C 0.3065(11) 0.6296(8) 0.5461(6) 0.086(5) Uani 1 1 d . . . . .
C010 C 0.6611(10) 0.8520(6) 0.6719(6) 0.080(5) Uani 1 1 d . . . . .
H010 H 0.681011 0.878959 0.693705 0.096 Uiso 1 1 calc R U . . .
C011 C 0.7140(9) 0.5609(6) 0.5641(6) 0.078(4) Uani 1 1 d . . . . .
H011 H 0.719390 0.523790 0.580251 0.093 Uiso 1 1 calc R U . . .
C012 C 0.6380(10) 0.8757(6) 0.6339(6) 0.080(5) Uani 1 1 d . . . . .
H012 H 0.640448 0.918869 0.628603 0.096 Uiso 1 1 calc R U . . .
C013 C 0.6570(10) 0.7907(6) 0.6801(4) 0.073(4) Uani 1 1 d . . . . .
H013 H 0.671750 0.774482 0.707520 0.088 Uiso 1 1 calc R U . . .
C014 C 0.7596(11) 0.6243(10) 0.5107(6) 0.109(7) Uani 1 1 d . U . . .
H014 H 0.798844 0.633940 0.489095 0.131 Uiso 1 1 calc R U . . .
C015 C 0.4944(9) 0.6434(5) 0.6556(4) 0.058(3) Uani 1 1 d . . . . .
H01A H 0.510985 0.632836 0.685473 0.070 Uiso 1 1 calc R U . . .
H01B H 0.460775 0.609057 0.644179 0.070 Uiso 1 1 calc R U . . .
C017 C 0.7665(11) 0.5721(9) 0.5310(9) 0.122(8) Uani 1 1 d . U . . .
H017 H 0.806908 0.542703 0.522965 0.147 Uiso 1 1 calc R U . . .
C018 C 0.6806(10) 0.7278(8) 0.4972(4) 0.078(4) Uani 1 1 d . . . . .
H01C H 0.632601 0.723083 0.477959 0.094 Uiso 1 1 calc R U . . .
H01D H 0.666818 0.759147 0.519295 0.094 Uiso 1 1 calc R U . . .
S2 S 0.4780(3) 0.81920(16) 0.49793(11) 0.0745(11) Uani 1 1 d . . . . .
C7B C 0.7768(15) 0.7020(9) 0.4346(7) 0.050(5) Uani 0.5 1 d . . P . .
H7BA H 0.831487 0.685307 0.441903 0.060 Uiso 0.5 1 calc R U P . .
H7BB H 0.737881 0.666931 0.434649 0.060 Uiso 0.5 1 calc R U P . .
C3A C 0.7802(15) 0.7289(6) 0.3891(4) 0.111(8) Uani 1 1 d . . . . .
C1A C 0.8097(13) 0.7072(7) 0.3513(5) 0.093(5) Uani 1 1 d . . . . .
H1A H 0.851515 0.676737 0.351150 0.111 Uiso 1 1 calc R U . . .
C2A C 0.7788(16) 0.7294(7) 0.3131(5) 0.116(8) Uani 1 1 d . . . . .
H2A H 0.799870 0.714464 0.286406 0.139 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 O1 2.129(9) . ?
Fe1 N4 2.177(10) . ?
Fe1 N5 2.194(9) . ?
Fe1 N3 2.195(10) . ?
Fe1 O2 2.033(8) . ?
Fe1 N2 2.210(11) . ?
S1 O1 1.447(9) . ?
S1 O3 1.421(8) . ?
S1 O4 1.407(10) . ?
S1 C00Z 1.811(19) . ?
F2 C00Z 1.309(18) . ?
F3 C00U 1.345(19) . ?
N4 C00S 1.345(14) . ?
N4 C00T 1.313(16) . ?
F1 C00U 1.327(19) . ?
N5 C00J 1.450(16) . ?
N5 C00W 1.450(14) . ?
N5 C015 1.468(15) . ?
N3 C00L 1.319(15) . ?
N3 C00X 1.332(15) . ?
F4 C00U 1.31(2) . ?
O2 S2 1.448(8) . ?
N2 C00O 1.359(16) . ?
N2 C00V 1.365(16) . ?
F5 C00Z 1.26(2) . ?
N1 H1 0.8358 14_665 ?
N1 H1 0.8358 . ?
N1 C018 1.463(14) . ?
N1 C018 1.463(14) 14_665 ?
N1 C7B 1.61(2) . ?
N1 C7B 1.61(2) 14_665 ?
O5 S2 1.397(12) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.489(16) . ?
O6 S2 1.457(12) . ?
C00L C013 1.380(17) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.36(2) . ?
C00M C00Y 1.33(2) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.369(16) . ?
C00O C00W 1.491(18) . ?
C00O C011 1.351(18) . ?
F6 C00Z 1.340(19) . ?
C00S C015 1.510(17) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.400(18) . ?
C00U S2 1.763(15) . ?
C00V C014 1.41(3) . ?
C00V C018 1.49(2) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C012 1.38(2) . ?
C00Y H00Y 0.9500 . ?
C010 H010 0.9500 . ?
C010 C012 1.33(2) . ?
C010 C013 1.354(19) . ?
C011 H011 0.9500 . ?
C011 C017 1.36(3) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.30(3) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C3A 1.53(3) . ?
C3A C3A 1.35(4) 14_665 ?
C3A C1A 1.35(2) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.37(2) . ?
C2A C2A 1.30(4) 14_665 ?
C2A H2A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N4 96.1(4) . . ?
O1 Fe1 N5 97.0(3) . . ?
O1 Fe1 N3 176.5(3) . . ?
O1 Fe1 N2 87.4(4) . . ?
N4 Fe1 N5 77.9(4) . . ?
N4 Fe1 N3 82.2(4) . . ?
N4 Fe1 N2 152.8(4) . . ?
N5 Fe1 N3 79.6(3) . . ?
N5 Fe1 N2 74.9(4) . . ?
N3 Fe1 N2 92.7(4) . . ?
O2 Fe1 O1 85.9(4) . . ?
O2 Fe1 N4 94.7(4) . . ?
O2 Fe1 N5 172.3(4) . . ?
O2 Fe1 N3 97.3(4) . . ?
O2 Fe1 N2 112.5(4) . . ?
O1 S1 C00Z 104.4(7) . . ?
O3 S1 O1 114.6(5) . . ?
O3 S1 C00Z 102.4(7) . . ?
O4 S1 O1 113.3(6) . . ?
O4 S1 O3 115.3(6) . . ?
O4 S1 C00Z 104.9(9) . . ?
S1 O1 Fe1 148.6(5) . . ?
C00S N4 Fe1 113.7(8) . . ?
C00T N4 Fe1 126.3(8) . . ?
C00T N4 C00S 118.9(10) . . ?
C00J N5 Fe1 106.6(6) . . ?
C00J N5 C00W 111.9(10) . . ?
C00J N5 C015 112.2(9) . . ?
C00W N5 Fe1 105.3(6) . . ?
C00W N5 C015 111.7(9) . . ?
C015 N5 Fe1 108.7(7) . . ?
C00L N3 Fe1 112.3(7) . . ?
C00L N3 C00X 118.6(11) . . ?
C00X N3 Fe1 125.9(10) . . ?
S2 O2 Fe1 167.2(7) . . ?
C00O N2 Fe1 113.2(8) . . ?
C00O N2 C00V 118.9(12) . . ?
C00V N2 Fe1 127.7(10) . . ?
C018 N1 H1 31.0 14_665 . ?
C018 N1 H1 135.1(7) 14_665 14_665 ?
C018 N1 H1 31.0(7) . 14_665 ?
C018 N1 H1 135.1 . . ?
C018 N1 C018 114.7(15) . 14_665 ?
C018 N1 C7B 112.7(11) 14_665 . ?
C018 N1 C7B 112.6(10) 14_665 14_665 ?
C018 N1 C7B 112.6(10) . . ?
C018 N1 C7B 112.7(11) . 14_665 ?
C7B N1 H1 81.8(7) . 14_665 ?
C7B N1 H1 109.8(8) 14_665 14_665 ?
C7B N1 H1 81.8 14_665 . ?
C7B N1 H1 109.8 . . ?
C7B N1 C7B 89.1(18) . 14_665 ?
N5 C00J H00J 122.1 . . ?
N5 C00J C00L 115.7(11) . . ?
C00L C00J H00J 122.1 . . ?
N3 C00L C00J 115.7(10) . . ?
N3 C00L C013 121.9(11) . . ?
C013 C00L C00J 122.2(11) . . ?
C00N C00M H00M 120.4 . . ?
C00Y C00M H00M 120.4 . . ?
C00Y C00M C00N 119.2(12) . . ?
C00M C00N H00N 120.3 . . ?
C00M C00N C00S 119.5(12) . . ?
C00S C00N H00N 120.3 . . ?
N2 C00O C00W 114.5(11) . . ?
C011 C00O N2 120.9(13) . . ?
C011 C00O C00W 124.6(14) . . ?
N4 C00S C00N 121.5(12) . . ?
N4 C00S C015 116.8(9) . . ?
C00N C00S C015 121.6(11) . . ?
N4 C00T H00T 119.5 . . ?
N4 C00T C00Y 121.0(13) . . ?
C00Y C00T H00T 119.5 . . ?
F3 C00U S2 110.6(12) . . ?
F1 C00U F3 107.8(14) . . ?
F1 C00U S2 110.4(11) . . ?
F4 C00U F3 110.1(14) . . ?
F4 C00U F1 105.4(15) . . ?
F4 C00U S2 112.3(12) . . ?
N2 C00V C014 117.3(15) . . ?
N2 C00V C018 114.1(12) . . ?
C014 C00V C018 128.7(14) . . ?
N5 C00W C00O 112.2(10) . . ?
N5 C00W H00A 109.2 . . ?
N5 C00W H00B 109.2 . . ?
C00O C00W H00A 109.2 . . ?
C00O C00W H00B 109.2 . . ?
H00A C00W H00B 107.9 . . ?
N3 C00X H00X 118.8 . . ?
N3 C00X C012 122.3(14) . . ?
C012 C00X H00X 118.8 . . ?
C00M C00Y C00T 119.9(13) . . ?
C00M C00Y H00Y 120.1 . . ?
C00T C00Y H00Y 120.1 . . ?
F2 C00Z S1 110.7(12) . . ?
F2 C00Z F6 107.8(13) . . ?
F5 C00Z S1 112.1(12) . . ?
F5 C00Z F2 109.3(18) . . ?
F5 C00Z F6 108.6(15) . . ?
F6 C00Z S1 108.2(14) . . ?
C012 C010 H010 119.1 . . ?
C012 C010 C013 121.8(14) . . ?
C013 C010 H010 119.1 . . ?
C00O C011 H011 119.2 . . ?
C00O C011 C017 121.6(17) . . ?
C017 C011 H011 119.2 . . ?
C00X C012 H012 121.2 . . ?
C010 C012 C00X 117.5(12) . . ?
C010 C012 H012 121.2 . . ?
C00L C013 H013 121.1 . . ?
C010 C013 C00L 117.8(13) . . ?
C010 C013 H013 121.1 . . ?
C00V C014 H014 118.2 . . ?
C017 C014 C00V 123.5(16) . . ?
C017 C014 H014 118.2 . . ?
N5 C015 C00S 110.1(9) . . ?
N5 C015 H01A 109.6 . . ?
N5 C015 H01B 109.6 . . ?
C00S C015 H01A 109.6 . . ?
C00S C015 H01B 109.6 . . ?
H01A C015 H01B 108.2 . . ?
C011 C017 H017 121.2 . . ?
C014 C017 C011 117.7(16) . . ?
C014 C017 H017 121.2 . . ?
N1 C018 H1 30.0(5) . 14_665 ?
N1 C018 C00V 113.2(13) . . ?
N1 C018 H01C 108.9 . . ?
N1 C018 H01D 108.9 . . ?
C00V C018 H1 99.3(16) . 14_665 ?
C00V C018 H01C 108.9 . . ?
C00V C018 H01D 108.9 . . ?
H01C C018 H1 90.4 . 14_665 ?
H01C C018 H01D 107.7 . . ?
H01D C018 H1 138.5 . 14_665 ?
O2 S2 O6 115.6(7) . . ?
O2 S2 C00U 102.1(7) . . ?
O5 S2 O2 112.9(7) . . ?
O5 S2 O6 118.0(8) . . ?
O5 S2 C00U 103.2(9) . . ?
O6 S2 C00U 102.0(9) . . ?
N1 C7B H7BA 108.5 . . ?
N1 C7B H7BB 108.5 . . ?
H7BA C7B H7BB 107.5 . . ?
C3A C7B N1 114.9(15) . . ?
C3A C7B H7BA 108.5 . . ?
C3A C7B H7BB 108.5 . . ?
C3A C3A C7B 103.5(15) 14_665 . ?
C3A C3A C1A 119.9(11) 14_665 . ?
C1A C3A C7B 132.8(16) . . ?
C3A C1A H1A 120.2 . . ?
C3A C1A C2A 119.6(18) . . ?
C2A C1A H1A 120.2 . . ?
C1A C2A H2A 119.8 . . ?
C2A C2A C1A 120.5(11) 14_665 . ?
C2A C2A H2A 119.8 14_665 . ?

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 N4 C00S C00N 168.3(10) . . . . ?
Fe1 N4 C00S C015 -16.0(13) . . . . ?
Fe1 N4 C00T C00Y -165.4(10) . . . . ?
Fe1 N5 C00J C00L 30.1(12) . . . . ?
Fe1 N5 C00W C00O 46.7(12) . . . . ?
Fe1 N5 C015 C00S -37.6(11) . . . . ?
Fe1 N3 C00L C00J 22.8(14) . . . . ?
Fe1 N3 C00L C013 -162.1(11) . . . . ?
Fe1 N3 C00X C012 160.9(11) . . . . ?
Fe1 O2 S2 O5 55(4) . . . . ?
Fe1 O2 S2 O6 -85(4) . . . . ?
Fe1 O2 S2 C00U 165(3) . . . . ?
Fe1 N2 C00O C00W -6.3(13) . . . . ?
Fe1 N2 C00O C011 174.4(10) . . . . ?
Fe1 N2 C00V C014 -175.8(9) . . . . ?
Fe1 N2 C00V C018 5.8(14) . . . . ?
O1 S1 C00Z F2 176.8(12) . . . . ?
O1 S1 C00Z F5 -60.8(14) . . . . ?
O1 S1 C00Z F6 58.8(12) . . . . ?
O3 S1 O1 Fe1 -30.6(15) . . . . ?
O3 S1 C00Z F2 -63.4(14) . . . . ?
O3 S1 C00Z F5 59.0(14) . . . . ?
O3 S1 C00Z F6 178.6(10) . . . . ?
F3 C00U S2 O2 -52.5(14) . . . . ?
F3 C00U S2 O5 64.8(14) . . . . ?
F3 C00U S2 O6 -172.3(12) . . . . ?
N4 C00S C015 N5 36.9(15) . . . . ?
N4 C00T C00Y C00M -3(2) . . . . ?
F1 C00U S2 O2 -171.8(12) . . . . ?
F1 C00U S2 O5 -54.5(15) . . . . ?
F1 C00U S2 O6 68.4(14) . . . . ?
N5 C00J C00L N3 -37.6(16) . . . . ?
N5 C00J C00L C013 147.4(12) . . . . ?
N3 C00L C013 C010 -1(2) . . . . ?
N3 C00X C012 C010 -2(2) . . . . ?
F4 C00U S2 O2 70.9(14) . . . . ?
F4 C00U S2 O5 -171.8(13) . . . . ?
F4 C00U S2 O6 -48.9(14) . . . . ?
O4 S1 O1 Fe1 -165.8(12) . . . . ?
O4 S1 C00Z F2 57.4(14) . . . . ?
O4 S1 C00Z F5 179.7(13) . . . . ?
O4 S1 C00Z F6 -60.6(12) . . . . ?
N2 C00O C00W N5 -27.9(15) . . . . ?
N2 C00O C011 C017 0(2) . . . . ?
N2 C00V C014 C017 4(2) . . . . ?
N2 C00V C018 N1 162.1(10) . . . . ?
N1 C7B C3A C3A -33(3) . . . 14_665 ?
N1 C7B C3A C1A 169(2) . . . . ?
C00J N5 C00W C00O -68.8(13) . . . . ?
C00J N5 C015 C00S 80.1(12) . . . . ?
C00J C00L C013 C010 173.2(14) . . . . ?
C00L N3 C00X C012 2(2) . . . . ?
C00M C00N C00S N4 0(2) . . . . ?
C00M C00N C00S C015 -175.7(12) . . . . ?
C00N C00M C00Y C00T 2(2) . . . . ?
C00N C00S C015 N5 -147.4(12) . . . . ?
C00O N2 C00V C014 -0.9(16) . . . . ?
C00O N2 C00V C018 -179.3(11) . . . . ?
C00O C011 C017 C014 3(3) . . . . ?
C00S N4 C00T C00Y 1.8(18) . . . . ?
C00T N4 C00S C00N -0.5(19) . . . . ?
C00T N4 C00S C015 175.2(11) . . . . ?
C00V N2 C00O C00W 178.0(10) . . . . ?
C00V N2 C00O C011 -1.2(18) . . . . ?
C00V C014 C017 C011 -5(3) . . . . ?
C00W N5 C00J C00L 144.8(10) . . . . ?
C00W N5 C015 C00S -153.4(10) . . . . ?
C00W C00O C011 C017 -178.8(15) . . . . ?
C00X N3 C00L C00J -175.9(13) . . . . ?
C00X N3 C00L C013 -1(2) . . . . ?
C00Y C00M C00N C00S 0(2) . . . . ?
C00Z S1 O1 Fe1 80.6(14) . . . . ?
C011 C00O C00W N5 151.3(12) . . . . ?
C012 C010 C013 C00L 2(2) . . . . ?
C013 C010 C012 C00X -1(2) . . . . ?
C014 C00V C018 N1 -16(2) . . . . ?
C015 N5 C00J C00L -88.8(12) . . . . ?
C015 N5 C00W C00O 164.5(10) . . . . ?
C018 N1 C018 C00V -71.8(10) 14_665 . . . ?
C018 N1 C7B C3A -102.6(19) 14_665 . . . ?
C018 N1 C7B C3A 125.8(17) . . . . ?
C018 C00V C014 C017 -177.6(17) . . . . ?
C7B N1 C018 C00V 157.7(12) 14_665 . . . ?
C7B N1 C018 C00V 58.8(16) . . . . ?
C7B N1 C7B C3A 11.6(12) 14_665 . . . ?
C7B C3A C1A C2A 156(2) . . . . ?
C3A C3A C1A C2A 1(3) 14_665 . . . ?
C3A C1A C2A C2A -1(4) . . . 14_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.730
_oxdiff_exptl_absorpt_empirical_full_min 0.601
# start Validation Reply Form
_vrf_PLAT341_solve1              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02165 Ang.  
RESPONSE: The crystal was poorly diffracting and multiple times data 
collection would not resolve the problem.
;
# end Validation Reply Form
