# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_B23151_a
_database_code_depnum_ccdc_archive 'CCDC 2486757'
loop_
_audit_author_name
_audit_author_address
'Jeffery Bertke'
;Georgetown University 
United States of America
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 F3 Fe N3 O4 S'
_chemical_formula_sum            'C22 H30 F3 Fe N3 O4 S'
_chemical_formula_weight         545.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4612(15)
_cell_length_b                   17.394(3)
_cell_length_c                   22.774(2)
_cell_angle_alpha                81.071(3)
_cell_angle_beta                 86.400(4)
_cell_angle_gamma                82.258(4)
_cell_volume                     3665.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.34
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89900
_exptl_absorpt_correction_T_max  0.95472
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            218409
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.174
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18292
_reflns_number_gt                14398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by intrinsic methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice was 
confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+2.8142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18292
_refine_ls_number_parameters     1128
_refine_ls_number_restraints     1746
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.12572(2) 0.83283(2) 0.54703(2) 0.01210(5) Uani 1 1 d . . . . .
Fe2 Fe 0.23917(2) 0.83101(2) 0.13912(2) 0.01162(5) Uani 1 1 d . . . . .
Fe3 Fe 0.41918(2) 0.52624(2) 0.19815(2) 0.01042(5) Uani 1 1 d . . . . .
O1 O 1.01016(12) 0.88301(7) 0.60520(5) 0.0150(2) Uani 1 1 d . . . . .
O5 O 0.35455(12) 0.77852(7) 0.08095(5) 0.0138(2) Uani 1 1 d . . . . .
O9 O 0.30206(12) 0.57627(7) 0.25735(5) 0.0133(2) Uani 1 1 d . . . . .
N1 N 1.25021(15) 0.72352(8) 0.57409(6) 0.0154(3) Uani 1 1 d . . . . .
N2 N 1.32260(15) 0.87128(9) 0.57351(6) 0.0167(3) Uani 1 1 d D . . . .
N4 N 0.11082(15) 0.93207(8) 0.09934(6) 0.0134(3) Uani 1 1 d . . . . .
N5 N 0.05068(14) 0.77848(8) 0.11913(6) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.12350(15) 0.83059(8) 0.22670(6) 0.0141(3) Uani 1 1 d . . . . .
N7 N 0.54456(14) 0.42205(8) 0.23431(6) 0.0133(3) Uani 1 1 d . . . . .
N8 N 0.60738(14) 0.57505(8) 0.22212(6) 0.0121(3) Uani 1 1 d . . . . .
N9 N 0.54340(14) 0.52727(8) 0.11191(6) 0.0130(3) Uani 1 1 d . . . . .
C1 C 1.21696(19) 0.65295(10) 0.56596(8) 0.0189(4) Uani 1 1 d . . . . .
H1 H 1.127285 0.650361 0.550291 0.023 Uiso 1 1 calc R U . . .
C2 C 1.30819(19) 0.58448(10) 0.57954(8) 0.0200(4) Uani 1 1 d . . . . .
H2 H 1.281365 0.535507 0.573923 0.024 Uiso 1 1 calc R U . . .
C3 C 1.44048(19) 0.58859(10) 0.60165(8) 0.0192(4) Uani 1 1 d . . . . .
H3 H 1.506040 0.542457 0.610817 0.023 Uiso 1 1 calc R U . . .
C4 C 1.47503(18) 0.66054(10) 0.61007(7) 0.0176(3) Uani 1 1 d . . . . .
H4 H 1.564938 0.664557 0.624933 0.021 Uiso 1 1 calc R U . . .
C5 C 1.37684(17) 0.72719(10) 0.59656(7) 0.0147(3) Uani 1 1 d . . . . .
C6 C 1.40562(18) 0.80551(10) 0.61007(7) 0.0164(3) Uani 1 1 d . . . . .
H6A H 1.381514 0.808602 0.652649 0.020 Uiso 1 1 calc R U . . .
H6B H 1.508639 0.810067 0.602836 0.020 Uiso 1 1 calc R U . . .
C7 C 1.27926(19) 0.93839(10) 0.60699(8) 0.0198(4) Uani 1 1 d . . . . .
H7A H 1.225766 0.981685 0.580564 0.024 Uiso 1 1 calc R U . . .
H7B H 1.366133 0.957604 0.618248 0.024 Uiso 1 1 calc R U . . .
C8 C 1.18808(18) 0.91760(10) 0.66233(8) 0.0179(3) Uani 1 1 d . . . . .
C9 C 1.05373(18) 0.89170(9) 0.65811(7) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.96604(18) 0.87546(10) 0.71065(8) 0.0165(3) Uani 1 1 d . . . . .
C11 C 1.0185(2) 0.88561(11) 0.76459(8) 0.0222(4) Uani 1 1 d . . . . .
H11 H 0.961109 0.875367 0.799964 0.027 Uiso 1 1 calc R U . . .
C12 C 1.1509(2) 0.90999(11) 0.76875(9) 0.0252(4) Uani 1 1 d . . . . .
H12 H 1.183127 0.915942 0.806271 0.030 Uiso 1 1 calc R U . . .
C13 C 1.2353(2) 0.92549(10) 0.71754(9) 0.0227(4) Uani 1 1 d . . . . .
H13 H 1.326391 0.941687 0.720053 0.027 Uiso 1 1 calc R U . . .
C14 C 0.82151(19) 0.84540(10) 0.70770(8) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.72428(18) 0.90328(11) 0.66504(8) 0.0207(4) Uani 1 1 d . . . . .
H15A H 0.629615 0.885880 0.666718 0.031 Uiso 1 1 calc R U . . .
H15B H 0.765700 0.905248 0.624378 0.031 Uiso 1 1 calc R U . . .
H15C H 0.715532 0.955621 0.676823 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8448(2) 0.76429(10) 0.68686(8) 0.0219(4) Uani 1 1 d . . . . .
H16A H 0.752162 0.746260 0.683774 0.033 Uiso 1 1 calc R U . . .
H16B H 0.901463 0.726784 0.715664 0.033 Uiso 1 1 calc R U . . .
H16C H 0.895641 0.768256 0.647874 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7424(2) 0.83609(13) 0.76869(8) 0.0295(4) Uani 1 1 d . . . . .
H17A H 0.650156 0.817954 0.765010 0.044 Uiso 1 1 calc R U . . .
H17B H 0.726854 0.886734 0.783408 0.044 Uiso 1 1 calc R U . . .
H17C H 0.799710 0.797637 0.796668 0.044 Uiso 1 1 calc R U . . .
C18 C 1.4084(3) 0.89094(16) 0.51717(11) 0.0172(6) Uani 0.823(4) 1 d D U P A 1
H18A H 1.462702 0.842372 0.505717 0.021 Uiso 0.823(4) 1 calc R U P A 1
H18B H 1.477733 0.926386 0.523559 0.021 Uiso 0.823(4) 1 calc R U P A 1
C19 C 1.3123(2) 0.93035(12) 0.46748(9) 0.0173(5) Uani 0.823(4) 1 d D U P A 1
H19A H 1.264746 0.981298 0.477345 0.021 Uiso 0.823(4) 1 calc R U P A 1
H19B H 1.370661 0.940712 0.430151 0.021 Uiso 0.823(4) 1 calc R U P A 1
N3 N 1.2026(3) 0.88024(15) 0.45855(14) 0.0136(6) Uani 0.823(4) 1 d D U P A 1
C20 C 1.2657(3) 0.81532(18) 0.42597(15) 0.0206(6) Uani 0.823(4) 1 d D U P A 1
H20A H 1.303088 0.837167 0.386705 0.031 Uiso 0.823(4) 1 calc R U P A 1
H20B H 1.192097 0.782402 0.421207 0.031 Uiso 0.823(4) 1 calc R U P A 1
H20C H 1.343472 0.783525 0.448502 0.031 Uiso 0.823(4) 1 calc R U P A 1
C21 C 1.0882(3) 0.92860(15) 0.42291(12) 0.0215(6) Uani 0.823(4) 1 d D U P A 1
H21A H 1.129004 0.950727 0.384353 0.032 Uiso 0.823(4) 1 calc R U P A 1
H21B H 1.044356 0.971255 0.444162 0.032 Uiso 0.823(4) 1 calc R U P A 1
H21C H 1.015638 0.895836 0.416619 0.032 Uiso 0.823(4) 1 calc R U P A 1
C18B C 1.3856(15) 0.9189(7) 0.5208(4) 0.018(2) Uani 0.177(4) 1 d D U P A 2
H18C H 1.486267 0.924613 0.526759 0.021 Uiso 0.177(4) 1 calc R U P A 2
H18D H 1.330479 0.971670 0.512281 0.021 Uiso 0.177(4) 1 calc R U P A 2
C19B C 1.3748(9) 0.8713(6) 0.4719(4) 0.0174(17) Uani 0.177(4) 1 d D U P A 2
H19C H 1.417362 0.897644 0.434547 0.021 Uiso 0.177(4) 1 calc R U P A 2
H19D H 1.431045 0.819148 0.481937 0.021 Uiso 0.177(4) 1 calc R U P A 2
N3B N 1.2247(14) 0.8606(8) 0.4617(7) 0.014(2) Uani 0.177(4) 1 d D U P A 2
C20B C 1.2252(16) 0.7984(9) 0.4238(7) 0.017(3) Uani 0.177(4) 1 d D U P A 2
H20D H 1.279343 0.812235 0.386401 0.026 Uiso 0.177(4) 1 calc R U P A 2
H20E H 1.126768 0.793579 0.415224 0.026 Uiso 0.177(4) 1 calc R U P A 2
H20F H 1.269653 0.748289 0.444681 0.026 Uiso 0.177(4) 1 calc R U P A 2
C21B C 1.1462(14) 0.9346(7) 0.4329(6) 0.023(3) Uani 0.177(4) 1 d D U P A 2
H21D H 1.179721 0.945081 0.391162 0.035 Uiso 0.177(4) 1 calc R U P A 2
H21E H 1.162818 0.977799 0.453477 0.035 Uiso 0.177(4) 1 calc R U P A 2
H21F H 1.043806 0.930000 0.434839 0.035 Uiso 0.177(4) 1 calc R U P A 2
C24 C 0.0465(2) 1.07086(10) 0.07884(8) 0.0192(4) Uani 1 1 d . . . . .
H24 H 0.072173 1.122172 0.076888 0.023 Uiso 1 1 calc R U . . .
C25 C -0.0891(2) 1.06010(10) 0.06389(8) 0.0205(4) Uani 1 1 d . . . . .
H25 H -0.157663 1.103938 0.051779 0.025 Uiso 1 1 calc R U . . .
C26 C -0.12232(18) 0.98455(10) 0.06695(7) 0.0183(3) Uani 1 1 d . . . . .
H26 H -0.214527 0.975823 0.057306 0.022 Uiso 1 1 calc R U . . .
C27 C -0.01957(17) 0.92153(10) 0.08427(7) 0.0133(3) Uani 1 1 d . . . . .
C28 C -0.04923(17) 0.83836(10) 0.08390(7) 0.0149(3) Uani 1 1 d . . . . .
H28A H -0.147823 0.833307 0.099899 0.018 Uiso 1 1 calc R U . . .
H28B H -0.043529 0.827858 0.042266 0.018 Uiso 1 1 calc R U . . .
C29 C 0.09847(18) 0.71082(9) 0.08643(7) 0.0158(3) Uani 1 1 d . . . . .
H29A H 0.013801 0.687076 0.078152 0.019 Uiso 1 1 calc R U . . .
H29B H 0.160177 0.670540 0.112148 0.019 Uiso 1 1 calc R U . . .
C30 C 0.17920(17) 0.73366(9) 0.02874(7) 0.0146(3) Uani 1 1 d . . . . .
C31 C 0.30820(17) 0.76576(9) 0.02936(7) 0.0130(3) Uani 1 1 d . . . . .
C32 C 0.38949(17) 0.78188(9) -0.02509(7) 0.0140(3) Uani 1 1 d . . . . .
C33 C 0.33507(19) 0.76559(10) -0.07687(8) 0.0175(3) Uani 1 1 d . . . . .
H33 H 0.388404 0.775669 -0.113379 0.021 Uiso 1 1 calc R U . . .
C34 C 0.20650(19) 0.73533(10) -0.07739(8) 0.0200(4) Uani 1 1 d . . . . .
H34 H 0.172302 0.725813 -0.113600 0.024 Uiso 1 1 calc R U . . .
C35 C 0.12929(19) 0.71934(10) -0.02434(8) 0.0183(3) Uani 1 1 d . . . . .
H35 H 0.041490 0.698418 -0.024046 0.022 Uiso 1 1 calc R U . . .
C36 C 0.53024(18) 0.81741(10) -0.02682(7) 0.0159(3) Uani 1 1 d . . . . .
C37 C 0.63888(18) 0.76427(11) 0.01368(8) 0.0196(4) Uani 1 1 d . . . . .
H37A H 0.728939 0.786944 0.010365 0.029 Uiso 1 1 calc R U . . .
H37B H 0.655598 0.712061 0.001518 0.029 Uiso 1 1 calc R U . . .
H37C H 0.601410 0.759914 0.055011 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5019(2) 0.89904(10) -0.00706(8) 0.0221(4) Uani 1 1 d . . . . .
H38A H 0.592476 0.920425 -0.006773 0.033 Uiso 1 1 calc R U . . .
H38B H 0.456539 0.894519 0.033009 0.033 Uiso 1 1 calc R U . . .
H38C H 0.438576 0.934132 -0.034824 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5988(2) 0.82791(12) -0.09004(8) 0.0250(4) Uani 1 1 d . . . . .
H39A H 0.688653 0.849982 -0.089673 0.038 Uiso 1 1 calc R U . . .
H39B H 0.533616 0.863572 -0.116699 0.038 Uiso 1 1 calc R U . . .
H39C H 0.617776 0.776881 -0.104086 0.038 Uiso 1 1 calc R U . . .
C40 C -0.01511(18) 0.74957(10) 0.17781(7) 0.0170(3) Uani 1 1 d . . . . .
H40A H 0.041865 0.700540 0.195732 0.020 Uiso 1 1 calc R U . . .
H40B H -0.112736 0.737858 0.172660 0.020 Uiso 1 1 calc R U . . .
C41 C -0.02142(18) 0.81098(10) 0.21861(7) 0.0167(3) Uani 1 1 d . . . . .
H41A H -0.082566 0.858977 0.201535 0.020 Uiso 1 1 calc R U . . .
H41B H -0.064775 0.791107 0.257783 0.020 Uiso 1 1 calc R U . . .
C42 C 0.19979(19) 0.76831(10) 0.26960(8) 0.0197(4) Uani 1 1 d . . . . .
H42A H 0.146001 0.763965 0.307920 0.030 Uiso 1 1 calc R U . . .
H42B H 0.295086 0.781657 0.274922 0.030 Uiso 1 1 calc R U . . .
H42C H 0.208692 0.718149 0.254312 0.030 Uiso 1 1 calc R U . . .
C43 C 0.1093(2) 0.90564(10) 0.25076(8) 0.0202(4) Uani 1 1 d . . . . .
H43A H 0.053277 0.900829 0.288527 0.030 Uiso 1 1 calc R U . . .
H43B H 0.060940 0.947490 0.222297 0.030 Uiso 1 1 calc R U . . .
H43C H 0.204329 0.918328 0.257382 0.030 Uiso 1 1 calc R U . . .
C45 C 0.51469(19) 0.34950(10) 0.22963(7) 0.0164(3) Uani 1 1 d . . . . .
H45 H 0.420818 0.343158 0.220370 0.020 Uiso 1 1 calc R U . . .
C46 C 0.6160(2) 0.28437(10) 0.23785(8) 0.0201(4) Uani 1 1 d . . . . .
H46 H 0.592536 0.234063 0.233865 0.024 Uiso 1 1 calc R U . . .
C47 C 0.7527(2) 0.29347(10) 0.25204(8) 0.0211(4) Uani 1 1 d . . . . .
H47 H 0.824106 0.249382 0.257928 0.025 Uiso 1 1 calc R U . . .
C48 C 0.78383(18) 0.36743(10) 0.25751(8) 0.0183(3) Uani 1 1 d . . . . .
H48 H 0.876731 0.374873 0.267241 0.022 Uiso 1 1 calc R U . . .
C49 C 0.67683(17) 0.43071(10) 0.24852(7) 0.0133(3) Uani 1 1 d . . . . .
C50 C 0.70264(17) 0.51221(10) 0.25696(7) 0.0140(3) Uani 1 1 d . . . . .
H50A H 0.688256 0.517338 0.299679 0.017 Uiso 1 1 calc R U . . .
H50B H 0.803097 0.519136 0.245013 0.017 Uiso 1 1 calc R U . . .
C51 C 0.56052(18) 0.64114(10) 0.25635(7) 0.0151(3) Uani 1 1 d . . . . .
H51A H 0.501556 0.683111 0.230880 0.018 Uiso 1 1 calc R U . . .
H51B H 0.645824 0.663039 0.266275 0.018 Uiso 1 1 calc R U . . .
C52 C 0.47597(17) 0.61741(9) 0.31287(7) 0.0140(3) Uani 1 1 d . . . . .
C53 C 0.34622(17) 0.58637(9) 0.30996(7) 0.0118(3) Uani 1 1 d . . . . .
C54 C 0.26268(17) 0.56819(9) 0.36345(7) 0.0134(3) Uani 1 1 d . . . . .
C55 C 0.31396(18) 0.58274(10) 0.41643(7) 0.0170(3) Uani 1 1 d . . . . .
H55 H 0.258600 0.571566 0.452265 0.020 Uiso 1 1 calc R U . . .
C56 C 0.44158(19) 0.61266(10) 0.41925(8) 0.0195(4) Uani 1 1 d . . . . .
H56 H 0.472971 0.621245 0.456237 0.023 Uiso 1 1 calc R U . . .
C57 C 0.52270(18) 0.62986(10) 0.36709(8) 0.0174(3) Uani 1 1 d . . . . .
H57 H 0.610540 0.650233 0.368339 0.021 Uiso 1 1 calc R U . . .
C58 C 0.12209(18) 0.53319(10) 0.36303(7) 0.0154(3) Uani 1 1 d . . . . .
C59 C 0.01530(18) 0.58954(11) 0.32330(8) 0.0198(4) Uani 1 1 d . . . . .
H59A H -0.077159 0.569329 0.326929 0.030 Uiso 1 1 calc R U . . .
H59B H 0.051343 0.593665 0.281781 0.030 Uiso 1 1 calc R U . . .
H59C H 0.003773 0.641477 0.335903 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1497(2) 0.45354(10) 0.34004(8) 0.0221(4) Uani 1 1 d . . . . .
H60A H 0.058432 0.433946 0.336953 0.033 Uiso 1 1 calc R U . . .
H60B H 0.209138 0.415951 0.367777 0.033 Uiso 1 1 calc R U . . .
H60C H 0.198942 0.460042 0.300775 0.033 Uiso 1 1 calc R U . . .
C61 C 0.0517(2) 0.51880(12) 0.42555(8) 0.0249(4) Uani 1 1 d . . . . .
H61A H -0.037901 0.497035 0.423532 0.037 Uiso 1 1 calc R U . . .
H61B H 0.031798 0.568498 0.441535 0.037 Uiso 1 1 calc R U . . .
H61C H 0.116099 0.481658 0.451572 0.037 Uiso 1 1 calc R U . . .
C62 C 0.67819(18) 0.60559(10) 0.16490(7) 0.0161(3) Uani 1 1 d . . . . .
H62A H 0.775411 0.616190 0.172036 0.019 Uiso 1 1 calc R U . . .
H62B H 0.623366 0.655530 0.147364 0.019 Uiso 1 1 calc R U . . .
C63 C 0.68732(17) 0.54657(10) 0.12202(7) 0.0153(3) Uani 1 1 d . . . . .
H63A H 0.731992 0.568343 0.083636 0.018 Uiso 1 1 calc R U . . .
H63B H 0.748353 0.498114 0.138298 0.018 Uiso 1 1 calc R U . . .
C64 C 0.46877(19) 0.59010(10) 0.06907(7) 0.0188(4) Uani 1 1 d . . . . .
H64A H 0.525736 0.596346 0.031583 0.028 Uiso 1 1 calc R U . . .
H64B H 0.455916 0.639505 0.085546 0.028 Uiso 1 1 calc R U . . .
H64C H 0.375248 0.576020 0.061729 0.028 Uiso 1 1 calc R U . . .
C65 C 0.55980(19) 0.45327(10) 0.08642(8) 0.0181(3) Uani 1 1 d . . . . .
H65A H 0.615169 0.459772 0.048540 0.027 Uiso 1 1 calc R U . . .
H65B H 0.465360 0.439895 0.079678 0.027 Uiso 1 1 calc R U . . .
H65C H 0.609734 0.411092 0.114143 0.027 Uiso 1 1 calc R U . . .
S1 S 0.81288(4) 0.80247(3) 0.50336(2) 0.01544(9) Uani 1 1 d . . . . .
O2 O 0.96578(12) 0.77811(7) 0.51049(5) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.77448(14) 0.88541(8) 0.49059(6) 0.0260(3) Uani 1 1 d . . . . .
O4 O 0.72311(14) 0.76003(8) 0.54551(6) 0.0272(3) Uani 1 1 d . . . . .
C22 C 0.7850(2) 0.76650(14) 0.43395(9) 0.0317(5) Uani 1 1 d . . . . .
C23 C 0.14274(19) 1.00588(10) 0.09653(7) 0.0175(3) Uani 1 1 d . . . . .
H23 H 0.234955 1.013305 0.107125 0.021 Uiso 1 1 calc R U . . .
F1 F 0.86705(15) 0.79612(11) 0.38922(6) 0.0555(4) Uani 1 1 d . . . . .
F2 F 0.64963(13) 0.78656(9) 0.41875(6) 0.0428(3) Uani 1 1 d . . . . .
F3 F 0.81280(15) 0.68873(9) 0.43958(7) 0.0539(4) Uani 1 1 d . . . . .
S2 S 0.54747(14) 0.88466(8) 0.17892(6) 0.0180(2) Uani 0.890(3) 1 d D U P B 1
O6 O 0.39706(18) 0.87762(15) 0.17798(10) 0.0330(5) Uani 0.890(3) 1 d D U P B 1
O7 O 0.6399(2) 0.81546(14) 0.16937(9) 0.0390(5) Uani 0.890(3) 1 d D U P B 1
O8 O 0.5867(3) 0.95671(14) 0.14922(10) 0.0621(8) Uani 0.890(3) 1 d D U P B 1
C44 C 0.5650(3) 0.88977(17) 0.25783(12) 0.0230(5) Uani 0.890(3) 1 d D U P B 1
F4 F 0.47709(16) 0.94739(14) 0.27631(10) 0.0510(6) Uani 0.890(3) 1 d D U P B 1
F5 F 0.6963(2) 0.90023(13) 0.26941(10) 0.0294(5) Uani 0.890(3) 1 d D U P B 1
F6 F 0.5368(3) 0.82299(11) 0.29150(7) 0.0466(5) Uani 0.890(3) 1 d D U P B 1
S2B S 0.5254(14) 0.8956(8) 0.1812(6) 0.032(2) Uani 0.110(3) 1 d D U P B 2
O6B O 0.4157(15) 0.8422(8) 0.1858(7) 0.018(2) Uani 0.110(3) 1 d D U P B 2
O7B O 0.6545(13) 0.8602(11) 0.1552(6) 0.030(3) Uani 0.110(3) 1 d D U P B 2
O8B O 0.4861(19) 0.9762(8) 0.1647(8) 0.046(3) Uani 0.110(3) 1 d D U P B 2
C44B C 0.578(2) 0.8864(12) 0.2578(7) 0.029(2) Uani 0.110(3) 1 d D U P B 2
F4B F 0.4679(14) 0.8985(13) 0.2917(6) 0.051(3) Uani 0.110(3) 1 d D U P B 2
F5B F 0.689(2) 0.9241(10) 0.2557(10) 0.032(3) Uani 0.110(3) 1 d D U P B 2
F6B F 0.6173(16) 0.8119(7) 0.2802(6) 0.034(3) Uani 0.110(3) 1 d D U P B 2
S3 S 0.1250(6) 0.4657(4) 0.1602(2) 0.0163(6) Uani 0.66(2) 1 d D U P C 1
O10 O 0.2508(7) 0.5066(4) 0.1497(4) 0.0170(10) Uani 0.66(2) 1 d D U P C 1
O11 O 0.0037(8) 0.5190(5) 0.1759(4) 0.0354(15) Uani 0.66(2) 1 d D U P C 1
O12 O 0.1397(10) 0.3888(4) 0.1921(3) 0.0497(16) Uani 0.66(2) 1 d D U P C 1
C66 C 0.0879(8) 0.4571(4) 0.0839(3) 0.0226(10) Uani 0.66(2) 1 d D U P C 1
F7 F 0.0575(9) 0.5284(3) 0.0533(3) 0.0361(11) Uani 0.66(2) 1 d D U P C 1
F8 F -0.0244(9) 0.4181(7) 0.0840(5) 0.0362(17) Uani 0.66(2) 1 d D U P C 1
F9 F 0.1939(7) 0.4199(5) 0.0539(3) 0.0427(13) Uani 0.66(2) 1 d D U P C 1
S3B S 0.1292(12) 0.4568(7) 0.1595(5) 0.0177(12) Uani 0.34(2) 1 d D U P C 2
O10B O 0.2628(15) 0.4901(9) 0.1531(8) 0.021(2) Uani 0.34(2) 1 d D U P C 2
O11B O 0.0071(15) 0.4953(10) 0.1843(6) 0.029(2) Uani 0.34(2) 1 d D U P C 2
O12B O 0.1729(15) 0.3764(7) 0.1821(7) 0.038(2) Uani 0.34(2) 1 d D U P C 2
C66B C 0.0954(16) 0.4498(9) 0.0830(6) 0.0261(19) Uani 0.34(2) 1 d D U P C 2
F7B F 0.1021(17) 0.5156(9) 0.0466(5) 0.045(2) Uani 0.34(2) 1 d D U P C 2
F8B F -0.0319(17) 0.4288(13) 0.0773(9) 0.028(2) Uani 0.34(2) 1 d D U P C 2
F9B F 0.1996(14) 0.3971(9) 0.0681(7) 0.047(2) Uani 0.34(2) 1 d D U P C 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2016).  Eight 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2016) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2016) to sort, merge, and scale 
the combined data.  No decay correction was applied.    
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0610
1.00 1.00 0.00 0.0810
-1.00 -1.00 0.00 0.0560
0.00 -1.00 -2.00 0.0220
0.00 1.00 2.00 0.0430
0.00 2.00 -1.00 0.0720
0.00 -1.00 1.00 0.0750
-2.00 -1.00 -1.00 0.0710
2.00 1.00 1.00 0.0900
-2.00 1.00 0.00 0.0720
2.00 -1.00 0.00 0.0950

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 1.9057(11) . ?
Fe1 N3B 2.118(18) . ?
Fe1 N1 2.1228(14) . ?
Fe1 O2 2.1635(12) . ?
Fe1 N3 2.175(3) . ?
Fe1 N2 2.2097(15) . ?
Fe2 O5 1.9250(11) . ?
Fe2 O6B 2.081(14) . ?
Fe2 O6 2.0945(18) . ?
Fe2 N4 2.1105(14) . ?
Fe2 N5 2.2119(14) . ?
Fe2 N6 2.2134(14) . ?
Fe3 O9 1.9286(11) . ?
Fe3 O10B 2.068(15) . ?
Fe3 O10 2.086(7) . ?
Fe3 N7 2.1094(14) . ?
Fe3 N8 2.2051(14) . ?
Fe3 N9 2.2235(14) . ?
O1 C9 1.334(2) . ?
O5 C31 1.3394(19) . ?
O9 C53 1.3375(19) . ?
N1 C5 1.345(2) . ?
N1 C1 1.350(2) . ?
N2 C6 1.471(2) . ?
N2 C18B 1.489(8) . ?
N2 C7 1.490(2) . ?
N2 C18 1.494(3) . ?
N4 C27 1.344(2) . ?
N4 C23 1.349(2) . ?
N5 C28 1.481(2) . ?
N5 C40 1.482(2) . ?
N5 C29 1.493(2) . ?
N6 C43 1.479(2) . ?
N6 C42 1.483(2) . ?
N6 C41 1.486(2) . ?
N7 C49 1.345(2) . ?
N7 C45 1.351(2) . ?
N8 C50 1.480(2) . ?
N8 C62 1.483(2) . ?
N8 C51 1.491(2) . ?
N9 C65 1.478(2) . ?
N9 C64 1.481(2) . ?
N9 C63 1.485(2) . ?
C1 C2 1.379(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.505(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.393(3) . ?
C8 C9 1.418(2) . ?
C9 C10 1.426(2) . ?
C10 C11 1.398(2) . ?
C10 C14 1.537(2) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.532(2) . ?
C14 C15 1.537(2) . ?
C14 C16 1.541(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.484(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N3 C21 1.480(3) . ?
N3 C20 1.485(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18B C19B 1.504(13) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B N3B 1.493(13) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N3B C21B 1.478(13) . ?
N3B C20B 1.485(14) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C24 C23 1.377(2) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.512(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.504(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.394(2) . ?
C30 C31 1.411(2) . ?
C31 C32 1.427(2) . ?
C32 C33 1.398(2) . ?
C32 C36 1.538(2) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.536(2) . ?
C36 C37 1.536(2) . ?
C36 C38 1.540(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.514(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.379(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.513(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.504(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.394(2) . ?
C52 C53 1.415(2) . ?
C53 C54 1.427(2) . ?
C54 C55 1.399(2) . ?
C54 C58 1.537(2) . ?
C55 C56 1.386(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C61 1.533(2) . ?
C58 C60 1.540(2) . ?
C58 C59 1.540(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.514(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
S1 O4 1.4263(14) . ?
S1 O3 1.4281(14) . ?
S1 O2 1.4634(12) . ?
S1 C22 1.834(2) . ?
C22 F1 1.323(3) . ?
C22 F3 1.330(3) . ?
C22 F2 1.334(2) . ?
C23 H23 0.9500 . ?
S2 O8 1.413(2) . ?
S2 O7 1.426(2) . ?
S2 O6 1.446(2) . ?
S2 C44 1.832(3) . ?
C44 F4 1.318(3) . ?
C44 F5 1.328(3) . ?
C44 F6 1.338(3) . ?
S2B O8B 1.401(14) . ?
S2B O7B 1.428(13) . ?
S2B O6B 1.472(15) . ?
S2B C44B 1.822(15) . ?
C44B F4B 1.273(17) . ?
C44B F5B 1.307(16) . ?
C44B F6B 1.329(17) . ?
S3 O12 1.414(6) . ?
S3 O11 1.438(6) . ?
S3 O10 1.456(6) . ?
S3 C66 1.828(6) . ?
C66 F7 1.328(6) . ?
C66 F9 1.329(6) . ?
C66 F8 1.335(7) . ?
S3B O11B 1.388(11) . ?
S3B O12B 1.429(11) . ?
S3B O10B 1.450(11) . ?
S3B C66B 1.816(11) . ?
C66B F7B 1.311(12) . ?
C66B F9B 1.319(12) . ?
C66B F8B 1.324(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 Fe1 N3B 140.0(3) . . ?
O1 Fe1 N1 119.05(5) . . ?
N3B Fe1 N1 98.5(3) . . ?
O1 Fe1 O2 99.69(5) . . ?
N3B Fe1 O2 91.5(4) . . ?
N1 Fe1 O2 92.67(5) . . ?
O1 Fe1 N3 130.38(8) . . ?
N1 Fe1 N3 108.37(8) . . ?
O2 Fe1 N3 91.53(8) . . ?
O1 Fe1 N2 92.73(5) . . ?
N3B Fe1 N2 80.7(4) . . ?
N1 Fe1 N2 78.61(5) . . ?
O2 Fe1 N2 167.24(5) . . ?
N3 Fe1 N2 82.54(8) . . ?
O5 Fe2 O6B 92.8(4) . . ?
O5 Fe2 O6 100.03(6) . . ?
O5 Fe2 N4 111.92(5) . . ?
O6B Fe2 N4 120.0(4) . . ?
O6 Fe2 N4 103.00(8) . . ?
O5 Fe2 N5 90.74(5) . . ?
O6B Fe2 N5 156.6(4) . . ?
O6 Fe2 N5 166.82(7) . . ?
N4 Fe2 N5 79.64(5) . . ?
O5 Fe2 N6 151.66(5) . . ?
O6B Fe2 N6 84.3(4) . . ?
O6 Fe2 N6 85.31(7) . . ?
N4 Fe2 N6 93.60(5) . . ?
N5 Fe2 N6 81.63(5) . . ?
O9 Fe3 O10B 100.0(5) . . ?
O9 Fe3 O10 96.2(3) . . ?
O9 Fe3 N7 113.11(5) . . ?
O10B Fe3 N7 105.2(5) . . ?
O10 Fe3 N7 113.3(2) . . ?
O9 Fe3 N8 90.70(5) . . ?
O10B Fe3 N8 164.8(5) . . ?
O10 Fe3 N8 160.8(2) . . ?
N7 Fe3 N8 79.95(5) . . ?
O9 Fe3 N9 153.12(5) . . ?
O10B Fe3 N9 84.3(5) . . ?
O10 Fe3 N9 84.5(2) . . ?
N7 Fe3 N9 90.86(5) . . ?
N8 Fe3 N9 81.35(5) . . ?
C9 O1 Fe1 124.75(10) . . ?
C31 O5 Fe2 124.76(10) . . ?
C53 O9 Fe3 124.98(10) . . ?
C5 N1 C1 118.78(15) . . ?
C5 N1 Fe1 115.92(11) . . ?
C1 N1 Fe1 125.07(11) . . ?
C6 N2 C18B 122.9(6) . . ?
C6 N2 C7 111.54(13) . . ?
C18B N2 C7 95.3(5) . . ?
C6 N2 C18 107.48(15) . . ?
C7 N2 C18 114.51(16) . . ?
C6 N2 Fe1 109.60(10) . . ?
C18B N2 Fe1 108.4(5) . . ?
C7 N2 Fe1 107.58(10) . . ?
C18 N2 Fe1 105.93(13) . . ?
C27 N4 C23 118.85(14) . . ?
C27 N4 Fe2 116.21(11) . . ?
C23 N4 Fe2 124.17(11) . . ?
C28 N5 C40 111.38(13) . . ?
C28 N5 C29 111.06(13) . . ?
C40 N5 C29 109.41(13) . . ?
C28 N5 Fe2 110.04(10) . . ?
C40 N5 Fe2 105.44(10) . . ?
C29 N5 Fe2 109.35(10) . . ?
C43 N6 C42 108.80(13) . . ?
C43 N6 C41 108.82(13) . . ?
C42 N6 C41 109.80(13) . . ?
C43 N6 Fe2 115.06(10) . . ?
C42 N6 Fe2 107.97(10) . . ?
C41 N6 Fe2 106.30(10) . . ?
C49 N7 C45 118.84(14) . . ?
C49 N7 Fe3 115.31(11) . . ?
C45 N7 Fe3 123.60(11) . . ?
C50 N8 C62 111.32(13) . . ?
C50 N8 C51 111.29(13) . . ?
C62 N8 C51 109.25(12) . . ?
C50 N8 Fe3 109.36(10) . . ?
C62 N8 Fe3 105.74(10) . . ?
C51 N8 Fe3 109.72(10) . . ?
C65 N9 C64 108.43(13) . . ?
C65 N9 C63 108.80(13) . . ?
C64 N9 C63 110.10(13) . . ?
C65 N9 Fe3 115.69(10) . . ?
C64 N9 Fe3 106.89(10) . . ?
C63 N9 Fe3 106.86(9) . . ?
N1 C1 C2 122.50(16) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.63(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.12(16) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.31(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.62(16) . . ?
N1 C5 C6 117.53(14) . . ?
C4 C5 C6 120.75(15) . . ?
N2 C6 C5 112.17(14) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 113.32(14) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 120.21(17) . . ?
C13 C8 C7 119.58(16) . . ?
C9 C8 C7 120.20(15) . . ?
O1 C9 C8 119.92(15) . . ?
O1 C9 C10 120.58(15) . . ?
C8 C9 C10 119.50(15) . . ?
C11 C10 C9 117.53(16) . . ?
C11 C10 C14 121.75(16) . . ?
C9 C10 C14 120.69(15) . . ?
C12 C11 C10 122.90(17) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C11 119.13(17) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 120.71(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C17 C14 C10 111.67(15) . . ?
C17 C14 C15 107.26(15) . . ?
C10 C14 C15 110.61(14) . . ?
C17 C14 C16 107.48(15) . . ?
C10 C14 C16 109.88(14) . . ?
C15 C14 C16 109.86(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 110.70(19) . . ?
N2 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C18 110.93(19) . . ?
N3 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C21 N3 C19 109.0(2) . . ?
C21 N3 C20 108.5(3) . . ?
C19 N3 C20 110.8(2) . . ?
C21 N3 Fe1 112.58(19) . . ?
C19 N3 Fe1 106.12(18) . . ?
C20 N3 Fe1 109.96(19) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C18B C19B 102.6(7) . . ?
N2 C18B H18C 111.2 . . ?
C19B C18B H18C 111.2 . . ?
N2 C18B H18D 111.2 . . ?
C19B C18B H18D 111.2 . . ?
H18C C18B H18D 109.2 . . ?
N3B C19B C18B 113.1(9) . . ?
N3B C19B H19C 109.0 . . ?
C18B C19B H19C 109.0 . . ?
N3B C19B H19D 109.0 . . ?
C18B C19B H19D 109.0 . . ?
H19C C19B H19D 107.8 . . ?
C21B N3B C20B 109.7(13) . . ?
C21B N3B C19B 110.7(11) . . ?
C20B N3B C19B 109.6(11) . . ?
C21B N3B Fe1 107.3(9) . . ?
C20B N3B Fe1 113.1(10) . . ?
C19B N3B Fe1 106.3(9) . . ?
N3B C20B H20D 109.5 . . ?
N3B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
N3B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N3B C21B H21D 109.5 . . ?
N3B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N3B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C24 C25 118.88(17) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 118.90(16) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 119.34(16) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 121.66(16) . . ?
N4 C27 C28 117.73(14) . . ?
C26 C27 C28 120.54(15) . . ?
N5 C28 C27 113.61(13) . . ?
N5 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
N5 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N5 C29 C30 113.09(13) . . ?
N5 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N5 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C35 C30 C31 120.82(15) . . ?
C35 C30 C29 119.59(15) . . ?
C31 C30 C29 119.52(15) . . ?
O5 C31 C30 119.77(14) . . ?
O5 C31 C32 121.07(14) . . ?
C30 C31 C32 119.14(15) . . ?
C33 C32 C31 117.59(15) . . ?
C33 C32 C36 121.28(15) . . ?
C31 C32 C36 121.12(14) . . ?
C34 C33 C32 123.02(16) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C35 C34 C33 118.88(16) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C30 120.53(16) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C39 C36 C37 107.47(14) . . ?
C39 C36 C32 111.32(14) . . ?
C37 C36 C32 111.08(14) . . ?
C39 C36 C38 107.40(14) . . ?
C37 C36 C38 109.52(14) . . ?
C32 C36 C38 109.94(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 109.90(13) . . ?
N5 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
N5 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N6 C41 C40 111.03(13) . . ?
N6 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
N6 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C45 C46 122.16(16) . . ?
N7 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C47 118.95(16) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 119.28(16) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 118.87(16) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
N7 C49 C48 121.89(16) . . ?
N7 C49 C50 116.90(14) . . ?
C48 C49 C50 121.16(15) . . ?
N8 C50 C49 113.01(13) . . ?
N8 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
N8 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N8 C51 C52 113.36(13) . . ?
N8 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N8 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 120.86(15) . . ?
C57 C52 C51 119.62(15) . . ?
C53 C52 C51 119.45(14) . . ?
O9 C53 C52 119.87(14) . . ?
O9 C53 C54 121.05(14) . . ?
C52 C53 C54 119.06(14) . . ?
C55 C54 C53 117.60(15) . . ?
C55 C54 C58 121.13(14) . . ?
C53 C54 C58 121.27(14) . . ?
C56 C55 C54 123.25(16) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C57 118.86(16) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C56 C57 C52 120.37(16) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C61 C58 C54 111.73(14) . . ?
C61 C58 C60 107.18(14) . . ?
C54 C58 C60 110.36(14) . . ?
C61 C58 C59 107.63(14) . . ?
C54 C58 C59 110.36(14) . . ?
C60 C58 C59 109.48(14) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N8 C62 C63 110.26(13) . . ?
N8 C62 H62A 109.6 . . ?
C63 C62 H62A 109.6 . . ?
N8 C62 H62B 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
N9 C63 C62 111.01(13) . . ?
N9 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
N9 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
N9 C64 H64A 109.5 . . ?
N9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N9 C65 H65A 109.5 . . ?
N9 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N9 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O4 S1 O3 116.93(8) . . ?
O4 S1 O2 114.29(8) . . ?
O3 S1 O2 114.21(8) . . ?
O4 S1 C22 102.76(10) . . ?
O3 S1 C22 104.43(10) . . ?
O2 S1 C22 101.55(8) . . ?
S1 O2 Fe1 131.07(8) . . ?
F1 C22 F3 107.64(18) . . ?
F1 C22 F2 107.53(18) . . ?
F3 C22 F2 107.82(17) . . ?
F1 C22 S1 112.08(15) . . ?
F3 C22 S1 111.43(15) . . ?
F2 C22 S1 110.15(14) . . ?
N4 C23 C24 122.36(16) . . ?
N4 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
O8 S2 O7 116.76(18) . . ?
O8 S2 O6 114.40(17) . . ?
O7 S2 O6 114.32(15) . . ?
O8 S2 C44 104.21(15) . . ?
O7 S2 C44 103.54(14) . . ?
O6 S2 C44 100.89(14) . . ?
S2 O6 Fe2 146.45(14) . . ?
F4 C44 F5 107.3(2) . . ?
F4 C44 F6 107.5(2) . . ?
F5 C44 F6 106.7(2) . . ?
F4 C44 S2 112.3(2) . . ?
F5 C44 S2 112.04(19) . . ?
F6 C44 S2 110.70(18) . . ?
O8B S2B O7B 118.1(14) . . ?
O8B S2B O6B 119.2(12) . . ?
O7B S2B O6B 109.6(12) . . ?
O8B S2B C44B 104.2(11) . . ?
O7B S2B C44B 99.4(11) . . ?
O6B S2B C44B 102.8(11) . . ?
S2B O6B Fe2 137.2(11) . . ?
F4B C44B F5B 124(2) . . ?
F4B C44B F6B 97.7(15) . . ?
F5B C44B F6B 108.2(15) . . ?
F4B C44B S2B 109.5(14) . . ?
F5B C44B S2B 105.9(14) . . ?
F6B C44B S2B 111.3(14) . . ?
O12 S3 O11 117.4(5) . . ?
O12 S3 O10 118.4(6) . . ?
O11 S3 O10 109.7(5) . . ?
O12 S3 C66 106.6(5) . . ?
O11 S3 C66 101.3(5) . . ?
O10 S3 C66 100.3(5) . . ?
S3 O10 Fe3 137.8(5) . . ?
F7 C66 F9 106.9(5) . . ?
F7 C66 F8 108.7(7) . . ?
F9 C66 F8 106.7(7) . . ?
F7 C66 S3 109.3(5) . . ?
F9 C66 S3 115.3(5) . . ?
F8 C66 S3 109.7(6) . . ?
O11B S3B O12B 118.9(9) . . ?
O11B S3B O10B 121.1(11) . . ?
O12B S3B O10B 102.7(10) . . ?
O11B S3B C66B 108.0(9) . . ?
O12B S3B C66B 100.9(9) . . ?
O10B S3B C66B 102.2(10) . . ?
S3B O10B Fe3 144.9(12) . . ?
F7B C66B F9B 108.8(11) . . ?
F7B C66B F8B 106.3(13) . . ?
F9B C66B F8B 112.0(15) . . ?
F7B C66B S3B 113.5(11) . . ?
F9B C66B S3B 103.6(11) . . ?
F8B C66B S3B 112.7(12) . . ?

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
C5 N1 C1 C2 -0.3(3) . . . . ?
Fe1 N1 C1 C2 173.91(13) . . . . ?
N1 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C1 N1 C5 C4 1.7(2) . . . . ?
Fe1 N1 C5 C4 -173.10(12) . . . . ?
C1 N1 C5 C6 -174.83(15) . . . . ?
Fe1 N1 C5 C6 10.40(19) . . . . ?
C3 C4 C5 N1 -1.7(3) . . . . ?
C3 C4 C5 C6 174.73(15) . . . . ?
C18B N2 C6 C5 -102.6(6) . . . . ?
C7 N2 C6 C5 145.51(14) . . . . ?
C18 N2 C6 C5 -88.20(18) . . . . ?
Fe1 N2 C6 C5 26.48(16) . . . . ?
N1 C5 C6 N2 -25.5(2) . . . . ?
C4 C5 C6 N2 158.01(15) . . . . ?
C6 N2 C7 C8 -59.92(18) . . . . ?
C18B N2 C7 C8 171.5(6) . . . . ?
C18 N2 C7 C8 177.76(16) . . . . ?
Fe1 N2 C7 C8 60.31(15) . . . . ?
N2 C7 C8 C13 119.88(17) . . . . ?
N2 C7 C8 C9 -61.4(2) . . . . ?
Fe1 O1 C9 C8 45.5(2) . . . . ?
Fe1 O1 C9 C10 -134.79(13) . . . . ?
C13 C8 C9 O1 -178.89(15) . . . . ?
C7 C8 C9 O1 2.4(2) . . . . ?
C13 C8 C9 C10 1.4(2) . . . . ?
C7 C8 C9 C10 -177.33(15) . . . . ?
O1 C9 C10 C11 179.83(15) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
O1 C9 C10 C14 1.7(2) . . . . ?
C8 C9 C10 C14 -178.52(15) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C14 C10 C11 C12 177.64(16) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C9 C8 C13 C12 -1.5(3) . . . . ?
C7 C8 C13 C12 177.23(16) . . . . ?
C11 C10 C14 C17 5.0(2) . . . . ?
C9 C10 C14 C17 -177.03(15) . . . . ?
C11 C10 C14 C15 124.34(17) . . . . ?
C9 C10 C14 C15 -57.7(2) . . . . ?
C11 C10 C14 C16 -114.19(17) . . . . ?
C9 C10 C14 C16 63.8(2) . . . . ?
C6 N2 C18 C19 155.15(18) . . . . ?
C7 N2 C18 C19 -80.3(2) . . . . ?
Fe1 N2 C18 C19 38.0(2) . . . . ?
N2 C18 C19 N3 -56.6(3) . . . . ?
C18 C19 N3 C21 164.0(2) . . . . ?
C18 C19 N3 C20 -76.8(3) . . . . ?
C18 C19 N3 Fe1 42.5(2) . . . . ?
C6 N2 C18B C19B 84.9(9) . . . . ?
C7 N2 C18B C19B -155.1(8) . . . . ?
Fe1 N2 C18B C19B -44.6(9) . . . . ?
N2 C18B C19B N3B 60.4(12) . . . . ?
C18B C19B N3B C21B 72.3(14) . . . . ?
C18B C19B N3B C20B -166.6(11) . . . . ?
C18B C19B N3B Fe1 -44.0(10) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C23 N4 C27 C26 -1.1(2) . . . . ?
Fe2 N4 C27 C26 169.27(12) . . . . ?
C23 N4 C27 C28 176.04(14) . . . . ?
Fe2 N4 C27 C28 -13.59(18) . . . . ?
C25 C26 C27 N4 1.4(2) . . . . ?
C25 C26 C27 C28 -175.70(15) . . . . ?
C40 N5 C28 C27 101.51(15) . . . . ?
C29 N5 C28 C27 -136.27(14) . . . . ?
Fe2 N5 C28 C27 -15.05(16) . . . . ?
N4 C27 C28 N5 19.5(2) . . . . ?
C26 C27 C28 N5 -163.31(14) . . . . ?
C28 N5 C29 C30 62.12(17) . . . . ?
C40 N5 C29 C30 -174.53(14) . . . . ?
Fe2 N5 C29 C30 -59.51(15) . . . . ?
N5 C29 C30 C35 -121.65(16) . . . . ?
N5 C29 C30 C31 61.4(2) . . . . ?
Fe2 O5 C31 C30 -48.35(19) . . . . ?
Fe2 O5 C31 C32 133.60(13) . . . . ?
C35 C30 C31 O5 -179.55(15) . . . . ?
C29 C30 C31 O5 -2.7(2) . . . . ?
C35 C30 C31 C32 -1.5(2) . . . . ?
C29 C30 C31 C32 175.41(14) . . . . ?
O5 C31 C32 C33 178.83(14) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
O5 C31 C32 C36 -2.4(2) . . . . ?
C30 C31 C32 C36 179.56(14) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C36 C32 C33 C34 -178.34(16) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C31 C30 C35 C34 0.9(3) . . . . ?
C29 C30 C35 C34 -175.94(16) . . . . ?
C33 C32 C36 C39 -2.2(2) . . . . ?
C31 C32 C36 C39 179.02(15) . . . . ?
C33 C32 C36 C37 -121.95(17) . . . . ?
C31 C32 C36 C37 59.3(2) . . . . ?
C33 C32 C36 C38 116.66(17) . . . . ?
C31 C32 C36 C38 -62.1(2) . . . . ?
C28 N5 C40 C41 -74.57(17) . . . . ?
C29 N5 C40 C41 162.27(14) . . . . ?
Fe2 N5 C40 C41 44.77(15) . . . . ?
C43 N6 C41 C40 162.98(14) . . . . ?
C42 N6 C41 C40 -78.04(17) . . . . ?
Fe2 N6 C41 C40 38.51(15) . . . . ?
N5 C40 C41 N6 -58.67(18) . . . . ?
C49 N7 C45 C46 -1.2(2) . . . . ?
Fe3 N7 C45 C46 160.94(13) . . . . ?
N7 C45 C46 C47 0.7(3) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C45 N7 C49 C48 1.1(2) . . . . ?
Fe3 N7 C49 C48 -162.52(13) . . . . ?
C45 N7 C49 C50 -176.35(14) . . . . ?
Fe3 N7 C49 C50 20.04(18) . . . . ?
C47 C48 C49 N7 -0.4(3) . . . . ?
C47 C48 C49 C50 176.88(15) . . . . ?
C62 N8 C50 C49 -96.26(15) . . . . ?
C51 N8 C50 C49 141.60(13) . . . . ?
Fe3 N8 C50 C49 20.22(15) . . . . ?
N7 C49 C50 N8 -27.5(2) . . . . ?
C48 C49 C50 N8 155.07(15) . . . . ?
C50 N8 C51 C52 -61.68(17) . . . . ?
C62 N8 C51 C52 174.98(13) . . . . ?
Fe3 N8 C51 C52 59.49(15) . . . . ?
N8 C51 C52 C57 122.74(16) . . . . ?
N8 C51 C52 C53 -60.4(2) . . . . ?
Fe3 O9 C53 C52 48.07(19) . . . . ?
Fe3 O9 C53 C54 -133.54(13) . . . . ?
C57 C52 C53 O9 178.74(14) . . . . ?
C51 C52 C53 O9 1.9(2) . . . . ?
C57 C52 C53 C54 0.3(2) . . . . ?
C51 C52 C53 C54 -176.47(14) . . . . ?
O9 C53 C54 C55 -177.99(14) . . . . ?
C52 C53 C54 C55 0.4(2) . . . . ?
O9 C53 C54 C58 2.5(2) . . . . ?
C52 C53 C54 C58 -179.05(14) . . . . ?
C53 C54 C55 C56 -0.9(2) . . . . ?
C58 C54 C55 C56 178.59(16) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C55 C56 C57 C52 0.2(3) . . . . ?
C53 C52 C57 C56 -0.6(3) . . . . ?
C51 C52 C57 C56 176.14(16) . . . . ?
C55 C54 C58 C61 0.6(2) . . . . ?
C53 C54 C58 C61 -179.95(15) . . . . ?
C55 C54 C58 C60 -118.54(17) . . . . ?
C53 C54 C58 C60 60.9(2) . . . . ?
C55 C54 C58 C59 120.32(17) . . . . ?
C53 C54 C58 C59 -60.24(19) . . . . ?
C50 N8 C62 C63 73.44(17) . . . . ?
C51 N8 C62 C63 -163.25(13) . . . . ?
Fe3 N8 C62 C63 -45.23(15) . . . . ?
C65 N9 C63 C62 -162.10(14) . . . . ?
C64 N9 C63 C62 79.20(16) . . . . ?
Fe3 N9 C63 C62 -36.53(15) . . . . ?
N8 C62 C63 N9 57.34(18) . . . . ?
O4 S1 O2 Fe1 -104.23(11) . . . . ?
O3 S1 O2 Fe1 34.15(13) . . . . ?
C22 S1 O2 Fe1 145.92(11) . . . . ?
O4 S1 C22 F1 -176.31(15) . . . . ?
O3 S1 C22 F1 61.17(17) . . . . ?
O2 S1 C22 F1 -57.83(17) . . . . ?
O4 S1 C22 F3 -55.60(16) . . . . ?
O3 S1 C22 F3 -178.13(14) . . . . ?
O2 S1 C22 F3 62.87(16) . . . . ?
O4 S1 C22 F2 64.02(18) . . . . ?
O3 S1 C22 F2 -58.51(18) . . . . ?
O2 S1 C22 F2 -177.51(15) . . . . ?
C27 N4 C23 C24 0.1(2) . . . . ?
Fe2 N4 C23 C24 -169.46(13) . . . . ?
C25 C24 C23 N4 0.6(3) . . . . ?
O8 S2 O6 Fe2 101.2(3) . . . . ?
O7 S2 O6 Fe2 -37.2(4) . . . . ?
C44 S2 O6 Fe2 -147.6(3) . . . . ?
O8 S2 C44 F4 62.6(2) . . . . ?
O7 S2 C44 F4 -174.8(2) . . . . ?
O6 S2 C44 F4 -56.2(2) . . . . ?
O8 S2 C44 F5 -58.2(3) . . . . ?
O7 S2 C44 F5 64.4(2) . . . . ?
O6 S2 C44 F5 -177.1(2) . . . . ?
O8 S2 C44 F6 -177.2(2) . . . . ?
O7 S2 C44 F6 -54.7(2) . . . . ?
O6 S2 C44 F6 63.9(2) . . . . ?
O8B S2B O6B Fe2 40(2) . . . . ?
O7B S2B O6B Fe2 -100.8(16) . . . . ?
C44B S2B O6B Fe2 154.2(13) . . . . ?
O8B S2B C44B F4B 72.4(18) . . . . ?
O7B S2B C44B F4B -165.3(16) . . . . ?
O6B S2B C44B F4B -52.7(17) . . . . ?
O8B S2B C44B F5B -63.3(18) . . . . ?
O7B S2B C44B F5B 59.0(18) . . . . ?
O6B S2B C44B F5B 171.6(15) . . . . ?
O8B S2B C44B F6B 179.2(14) . . . . ?
O7B S2B C44B F6B -58.5(16) . . . . ?
O6B S2B C44B F6B 54.2(16) . . . . ?
O12 S3 O10 Fe3 -45.7(10) . . . . ?
O11 S3 O10 Fe3 92.8(9) . . . . ?
C66 S3 O10 Fe3 -161.1(7) . . . . ?
O12 S3 C66 F7 173.3(8) . . . . ?
O11 S3 C66 F7 50.0(7) . . . . ?
O10 S3 C66 F7 -62.7(6) . . . . ?
O12 S3 C66 F9 -66.3(9) . . . . ?
O11 S3 C66 F9 170.4(8) . . . . ?
O10 S3 C66 F9 57.7(6) . . . . ?
O12 S3 C66 F8 54.2(9) . . . . ?
O11 S3 C66 F8 -69.1(9) . . . . ?
O10 S3 C66 F8 178.2(7) . . . . ?
O11B S3B O10B Fe3 61(2) . . . . ?
O12B S3B O10B Fe3 -74.3(19) . . . . ?
C66B S3B O10B Fe3 -178.6(15) . . . . ?
O11B S3B C66B F7B 77.1(16) . . . . ?
O12B S3B C66B F7B -157.4(14) . . . . ?
O10B S3B C66B F7B -51.7(13) . . . . ?
O11B S3B C66B F9B -165.1(13) . . . . ?
O12B S3B C66B F9B -39.6(14) . . . . ?
O10B S3B C66B F9B 66.1(12) . . . . ?
O11B S3B C66B F8B -43.8(18) . . . . ?
O12B S3B C66B F8B 81.7(17) . . . . ?
O10B S3B C66B F8B -172.6(14) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.071


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_25226_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2515966'
loop_
_audit_author_name
_audit_author_address
'Jeffery Bertke'
;Georgetown University
United States of America
;
_audit_update_record             
;
2025-12-13 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 Fe2 N6 O3, 2(C F3 O3 S)'
_chemical_formula_sum            'C44 H60 F6 Fe2 N6 O9 S2'
_chemical_formula_weight         1106.80

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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.
;

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

_cell_length_a                   16.4628(11)
_cell_length_b                   16.4628(11)
_cell_length_c                   22.7913(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6177.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.35
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91205
_exptl_absorpt_correction_T_max  0.97387
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89663
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5674
_reflns_number_gt                4542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by intrinsic methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice was 
confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+6.0793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5674
_refine_ls_number_parameters     390
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.85452(2) 0.71795(2) 0.49443(2) 0.01558(10) Uani 1 1 d . . . . .
O1 O 0.750000 0.750000 0.49798(9) 0.0195(5) Uani 1 2 d S T P . .
O2 O 0.86423(9) 0.62835(10) 0.54414(7) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.84824(11) 0.67959(12) 0.40554(8) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.98446(11) 0.70434(11) 0.46677(8) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.90735(12) 0.82728(12) 0.53140(9) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.77956(14) 0.65056(14) 0.38113(10) 0.0221(5) Uani 1 1 d . . . . .
H1 H 0.731612 0.648319 0.404261 0.026 Uiso 1 1 calc R U . . .
C2 C 0.77636(15) 0.62413(17) 0.32409(11) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.727052 0.604102 0.307971 0.036 Uiso 1 1 calc R U . . .
C3 C 0.84656(16) 0.62719(19) 0.29033(11) 0.0356(7) Uani 1 1 d . . . . .
H3 H 0.845987 0.609348 0.250696 0.043 Uiso 1 1 calc R U . . .
C4 C 0.91727(15) 0.65659(17) 0.31525(10) 0.0294(6) Uani 1 1 d . . . . .
H4 H 0.966043 0.658995 0.293031 0.035 Uiso 1 1 calc R U . . .
C5 C 0.91598(14) 0.68241(14) 0.37290(10) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.98909(14) 0.71826(15) 0.40276(10) 0.0225(5) Uani 1 1 d . . . . .
H6A H 1.039072 0.692947 0.386981 0.027 Uiso 1 1 calc R U . . .
H6B H 0.991617 0.777310 0.394760 0.027 Uiso 1 1 calc R U . . .
C7 C 1.01003(15) 0.61907(14) 0.47929(11) 0.0236(5) Uani 1 1 d . . . . .
H7A H 1.066547 0.611488 0.465503 0.028 Uiso 1 1 calc R U . . .
H7B H 0.974977 0.581553 0.456669 0.028 Uiso 1 1 calc R U . . .
C8 C 1.00553(14) 0.59680(14) 0.54295(11) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.93088(14) 0.60025(14) 0.57294(11) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.92538(16) 0.57389(16) 0.63196(11) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.99754(17) 0.54847(18) 0.65857(12) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.995656 0.530775 0.698224 0.045 Uiso 1 1 calc R U . . .
C12 C 1.07150(16) 0.54789(18) 0.62986(12) 0.0367(7) Uani 1 1 d . . . . .
H12 H 1.119334 0.531508 0.649953 0.044 Uiso 1 1 calc R U . . .
C13 C 1.07531(15) 0.57122(15) 0.57194(12) 0.0292(6) Uani 1 1 d . . . . .
H13 H 1.125747 0.569846 0.551713 0.035 Uiso 1 1 calc R U . . .
C14 C 0.84323(17) 0.56911(19) 0.66420(12) 0.0382(7) Uani 1 1 d . . . . .
C15 C 0.85324(19) 0.5421(2) 0.72857(14) 0.0551(10) Uani 1 1 d . . . . .
H15A H 0.800001 0.541348 0.747790 0.083 Uiso 1 1 calc R U . . .
H15B H 0.889094 0.580193 0.749069 0.083 Uiso 1 1 calc R U . . .
H15C H 0.876998 0.487523 0.729749 0.083 Uiso 1 1 calc R U . . .
C16 C 0.79110(18) 0.5056(2) 0.63209(14) 0.0466(8) Uani 1 1 d . . . . .
H16A H 0.736542 0.504577 0.649273 0.070 Uiso 1 1 calc R U . . .
H16B H 0.816201 0.451934 0.636098 0.070 Uiso 1 1 calc R U . . .
H16C H 0.787333 0.519904 0.590436 0.070 Uiso 1 1 calc R U . . .
C17 C 0.80018(17) 0.65137(19) 0.66615(12) 0.0404(7) Uani 1 1 d . . . . .
H17A H 0.748367 0.645720 0.686922 0.061 Uiso 1 1 calc R U . . .
H17B H 0.790087 0.670317 0.626040 0.061 Uiso 1 1 calc R U . . .
H17C H 0.834490 0.690801 0.686725 0.061 Uiso 1 1 calc R U . . .
C18 C 1.03551(14) 0.76383(15) 0.49914(10) 0.0223(5) Uani 1 1 d . . . . .
H18A H 1.086728 0.773523 0.477478 0.027 Uiso 1 1 calc R U . . .
H18B H 1.049286 0.742116 0.538409 0.027 Uiso 1 1 calc R U . . .
C19 C 0.98909(14) 0.84239(14) 0.50539(11) 0.0234(5) Uani 1 1 d . . . . .
H19A H 1.019893 0.880185 0.530812 0.028 Uiso 1 1 calc R U . . .
H19B H 0.982823 0.868092 0.466375 0.028 Uiso 1 1 calc R U . . .
C20 C 0.91457(16) 0.81277(16) 0.59562(10) 0.0283(6) Uani 1 1 d . . . . .
H20A H 0.940021 0.859989 0.614260 0.042 Uiso 1 1 calc R U . . .
H20B H 0.948039 0.764482 0.602529 0.042 Uiso 1 1 calc R U . . .
H20C H 0.860401 0.804281 0.612362 0.042 Uiso 1 1 calc R U . . .
C21 C 0.85647(16) 0.90091(15) 0.52206(12) 0.0303(6) Uani 1 1 d . . . . .
H21A H 0.881608 0.947446 0.541787 0.045 Uiso 1 1 calc R U . . .
H21B H 0.802133 0.891676 0.538317 0.045 Uiso 1 1 calc R U . . .
H21C H 0.852162 0.912064 0.479942 0.045 Uiso 1 1 calc R U . . .
S1 S 0.5518(7) 0.5395(6) 0.3488(2) 0.0307(10) Uani 0.558(2) 1 d D U P A 1
O3 O 0.5251(4) 0.4904(4) 0.3948(3) 0.0530(17) Uani 0.558(2) 1 d D U P A 1
O4 O 0.5773(2) 0.5066(2) 0.29556(15) 0.0335(9) Uani 0.558(2) 1 d D U P A 1
O5 O 0.5887(16) 0.6163(11) 0.3649(6) 0.028(3) Uani 0.558(2) 1 d D U P A 1
C22 C 0.4473(3) 0.5824(3) 0.3238(2) 0.0414(12) Uani 0.558(2) 1 d D U P A 1
F1 F 0.40654(18) 0.6161(2) 0.36905(14) 0.0567(10) Uani 0.558(2) 1 d D U P A 1
F2 F 0.39976(19) 0.5234(2) 0.30343(16) 0.0670(12) Uani 0.558(2) 1 d D U P A 1
F3 F 0.4541(2) 0.6379(2) 0.28228(15) 0.0618(10) Uani 0.558(2) 1 d D U P A 1
S1B S 0.5449(9) 0.5355(6) 0.3553(3) 0.0280(12) Uani 0.442(2) 1 d D U P A 2
O3B O 0.4955(4) 0.5094(5) 0.4020(3) 0.0374(17) Uani 0.442(2) 1 d D U P A 2
O4B O 0.5225(4) 0.5230(3) 0.2973(2) 0.0501(14) Uani 0.442(2) 1 d D U P A 2
O5B O 0.595(2) 0.6058(13) 0.3675(8) 0.029(4) Uani 0.442(2) 1 d D U P A 2
C22B C 0.6291(3) 0.4539(3) 0.3613(3) 0.0400(14) Uani 0.442(2) 1 d D U P A 2
F1B F 0.5992(3) 0.37867(19) 0.35763(18) 0.0485(11) Uani 0.442(2) 1 d D U P A 2
F2B F 0.6839(3) 0.4615(2) 0.3181(2) 0.0688(15) Uani 0.442(2) 1 d D U P A 2
F3B F 0.6681(3) 0.4577(3) 0.4109(2) 0.0811(18) Uani 0.442(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2016).  Five frame 
series were integrated and filtered for statistical outliers using SAINT 
(Bruker, 2016) then corrected for absorption by integration using 
SAINT/SADABS v2014/2 (Bruker, 2016) to sort, merge, and scale the combined 
data.  No decay correction was applied.    
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0490
1.00 1.00 0.00 0.0280
1.00 -1.00 0.00 0.0030
-1.00 1.00 0.00 0.0450
1.00 1.00 1.00 0.0340
-1.00 -1.00 -1.00 0.0750
0.00 0.00 1.00 0.0660
-1.00 1.00 -1.00 0.0670
1.00 1.00 -1.00 0.0580

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 1.8016(3) . ?
Fe1 O2 1.8669(16) . ?
Fe1 N1 2.1246(19) . ?
Fe1 N3 2.1693(19) . ?
Fe1 N2 2.2413(19) . ?
O2 C9 1.360(3) . ?
N1 C5 1.341(3) . ?
N1 C1 1.348(3) . ?
N2 C6 1.479(3) . ?
N2 C18 1.486(3) . ?
N2 C7 1.493(3) . ?
N3 C20 1.488(3) . ?
N3 C21 1.489(3) . ?
N3 C19 1.491(3) . ?
C1 C2 1.372(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.498(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.390(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.398(4) . ?
C10 C14 1.541(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.529(4) . ?
C14 C16 1.538(4) . ?
C14 C15 1.542(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.509(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S1 O4 1.393(6) . ?
S1 O3 1.395(5) . ?
S1 O5 1.450(6) . ?
S1 C22 1.944(15) . ?
C22 F3 1.321(6) . ?
C22 F2 1.331(5) . ?
C22 F1 1.350(5) . ?
S1B O4B 1.388(8) . ?
S1B O3B 1.408(6) . ?
S1B O5B 1.450(7) . ?
S1B C22B 1.934(16) . ?
C22B F3B 1.300(7) . ?
C22B F1B 1.336(6) . ?
C22B F2B 1.342(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 106.61(7) . . ?
O1 Fe1 N1 94.79(8) . . ?
O2 Fe1 N1 110.36(7) . . ?
O1 Fe1 N3 97.04(6) . . ?
O2 Fe1 N3 112.68(7) . . ?
N1 Fe1 N3 129.53(7) . . ?
O1 Fe1 N2 162.46(7) . . ?
O2 Fe1 N2 90.57(7) . . ?
N1 Fe1 N2 75.44(7) . . ?
N3 Fe1 N2 79.02(7) . . ?
Fe1 O1 Fe1 174.85(13) . 2_665 ?
C9 O2 Fe1 129.12(14) . . ?
C5 N1 C1 118.7(2) . . ?
C5 N1 Fe1 118.56(15) . . ?
C1 N1 Fe1 122.68(15) . . ?
C6 N2 C18 111.01(18) . . ?
C6 N2 C7 108.64(18) . . ?
C18 N2 C7 111.43(18) . . ?
C6 N2 Fe1 108.12(13) . . ?
C18 N2 Fe1 109.53(14) . . ?
C7 N2 Fe1 108.02(14) . . ?
C20 N3 C21 108.44(19) . . ?
C20 N3 C19 110.23(18) . . ?
C21 N3 C19 108.37(19) . . ?
C20 N3 Fe1 106.31(14) . . ?
C21 N3 Fe1 113.23(15) . . ?
C19 N3 Fe1 110.23(14) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 122.6(2) . . ?
N2 C6 C5 110.15(18) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 113.65(19) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 C7 119.6(2) . . ?
C9 C8 C7 120.2(2) . . ?
O2 C9 C8 118.9(2) . . ?
O2 C9 C10 120.7(2) . . ?
C8 C9 C10 120.3(2) . . ?
C11 C10 C9 116.7(2) . . ?
C11 C10 C14 121.6(2) . . ?
C9 C10 C14 121.6(2) . . ?
C12 C11 C10 123.0(2) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C17 C14 C16 110.9(2) . . ?
C17 C14 C10 112.0(2) . . ?
C16 C14 C10 107.3(2) . . ?
C17 C14 C15 106.1(3) . . ?
C16 C14 C15 108.4(2) . . ?
C10 C14 C15 112.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 108.97(18) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 C18 110.58(19) . . ?
N3 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 S1 O3 121.7(7) . . ?
O4 S1 O5 115.7(7) . . ?
O3 S1 O5 116.5(6) . . ?
O4 S1 C22 98.8(6) . . ?
O3 S1 C22 98.7(7) . . ?
O5 S1 C22 97.4(14) . . ?
F3 C22 F2 107.7(4) . . ?
F3 C22 F1 107.8(4) . . ?
F2 C22 F1 105.9(4) . . ?
F3 C22 S1 112.8(3) . . ?
F2 C22 S1 110.9(4) . . ?
F1 C22 S1 111.4(4) . . ?
O4B S1B O3B 121.4(8) . . ?
O4B S1B O5B 116.9(9) . . ?
O3B S1B O5B 115.5(8) . . ?
O4B S1B C22B 98.9(7) . . ?
O3B S1B C22B 98.6(7) . . ?
O5B S1B C22B 97.6(17) . . ?
F3B C22B F1B 106.3(5) . . ?
F3B C22B F2B 107.5(5) . . ?
F1B C22B F2B 106.7(4) . . ?
F3B C22B S1B 112.4(4) . . ?
F1B C22B S1B 112.0(5) . . ?
F2B C22B S1B 111.4(4) . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.058



