# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2402994'
loop_
_audit_author_name
_audit_author_address
'Ziang Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.011(C127 H96 Fe4 N45), 0.011(C139 H105 Fe4 N45), 0.128(C F3 O3 S), 0.011(Cl), 0.383[CH3CN], 0.108[CH3OH]'
_chemical_formula_sum            
'C2.93 H2.07 Cl0.01 F0.38 Fe0.09 N0.96 O0.38 S0.13'
_chemical_formula_weight         73.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   25.632(2)
_cell_length_b                   25.632(2)
_cell_length_c                   115.290(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     65595(12)
_cell_formula_units_Z            564
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1156 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             21024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       137
_diffrn_reflns_limit_l_min       -137
_diffrn_reflns_number            266919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                19025
_reflns_number_total             25739
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         25739
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1528P)²+6.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(2)
 0.52(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 F1-C30
 1.26 with sigma of 0.02
 F3-C30
 1.26 with sigma of 0.02
 C30-F2
 1.26 with sigma of 0.02
 C30-S2
 1.8 with sigma of 0.02
 F1-F3 \\sim F1-F2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed U11: C30(0.27238) F1(0.353203) F3(0.353203) F2(0.353203) C9(0.095443)
 Fixed U12: C30(-0.043925) F1(-0.087763) F3(-0.087763) F2(-0.087763) C9(-
 0.026575)
 Fixed U13: C30(0.078635) F1(-0.019676) F3(-0.019676) F2(-0.019676) C9(0.02437)
 Fixed U22: C30(0.18282) F1(0.12297) F3(0.12297) F2(0.12297) C9(0.20233)
 Fixed U23: C30(-0.0163) F1(0.0078) F3(0.0078) F2(0.0078) C9(0.00157)
 Fixed U33: C30(0.07004) F1(0.15055) F3(0.15055) F2(0.15055) C9(0.04796)
 Fixed X: O03I(0.50427) F3(0.721371)
 Fixed Y: O03I(0.85093) F3(0.759419)
 Fixed Z: O03I(0.482829) F3(0.455529)
6.a Aromatic/amide H refined with riding coordinates:
 N31(H31), N20(H20), N15(H15), N7(H7), N23(H23), N4(H4), C01D(H01D), C7(H7A),
 C6(H6), C02J(H02J), C01P(H01P), C01O(H01O), C1(H1), C3(H3), C4(H4A), C2(H2),
 C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W), C02Q(H02Q), C028(H028),
 C02S(H02S), C027(H027), C02Z(H02Z), C03A(H03A), C01Z(H01Z), C022(H022),
 C02C(H02C), C02F(H02F), C02H(H02H), C034(H034), C02G(H02G), C02X(H02X),
 C035(H035), C036(H036), C03R(H03R), C02V(H02V), C02U(H02U), C037(H037),
 C03F(H03F), C03C(H03C), C023(H023), C03N(H03N), C048(H048), C04B(H04B),
 C02N(H02N), C03P(H03P), C03T(H03T), C02O(H02O), C03G(H03G), C047(H047),
 C03V(H03V), C04D(H04D), C045(H045), C043(H043), C03W(H03W), C039(H039),
 C02T(H02T), C04A(H04A), C04E(H04E), C013(H013), C04Q(H04Q), C9(H9), C04C(H04C),
  C042(H042), C29(H29)
6.b Fitted hexagon refined as free rotating group:
 C01J(C6,C02J,C01E,C01P,N2), C1(C3,C4,C5,N1,C2), C01W(N16,C025,C02Q,C028,C02S),
  C01Y(N27,C027,C03D,C02Z,C03A), C02H(C03M,C034,N9,C00V,C02G), C036(C03R,C02V,
 C02A,N30,C02U), C03F(C02P,C03C,N28,C01H,C023), C03N(C048,C04B,N26,C02K,C02N),
 C03T(C02O,C01G,C02E,C03G,C047), C03V(C04D,C045,C029,N10,C043), C03W(C039,C02R,
 N17,C02T,C02L), C04A(C04E,C03B,N13,C013,C01N), C9(C04C,C042,C29,C03Y,C02B)
;
_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 0.333333 0.666667 0.48946(2) 0.0545(4) Uani 1 3 d S T P . .
Fe3 Fe 1.000000 1.000000 0.34209(2) 0.0610(4) Uani 1 3 d S T P . .
Fe4 Fe 0.90210(5) 0.63796(5) 0.44542(2) 0.0656(3) Uani 1 1 d . . . . .
Fe2 Fe 0.60327(6) 0.56878(6) 0.38744(2) 0.0750(3) Uani 1 1 d . . . . .
S006 S 0.61079(12) 0.47070(12) 0.45181(2) 0.0912(7) Uani 1 1 d . . . . .
S007 S 0.49192(12) 0.61324(11) 0.43636(2) 0.0842(6) Uani 1 1 d . . . . .
S008 S 0.55367(17) 0.84463(13) 0.48917(2) 0.1164(11) Uani 1 1 d . . . . .
N24 N 0.7463(3) 0.8971(3) 0.41221(5) 0.0591(14) Uani 1 1 d . . . . .
N22 N 0.7828(3) 0.7656(3) 0.41442(5) 0.0700(17) Uani 1 1 d . . . . .
N31 N 0.9826(3) 0.9010(3) 0.46683(5) 0.0678(15) Uani 1 1 d . . . . .
H31 H 1.020324 0.913001 0.468646 0.081 Uiso 1 1 calc R U . . .
O00E O 0.4981(4) 0.6704(3) 0.43845(6) 0.103(2) Uani 1 1 d . . . . .
N20 N 0.7970(3) 0.7949(3) 0.40445(5) 0.0691(17) Uani 1 1 d . . . . .
H20 H 0.814353 0.785901 0.398819 0.083 Uiso 1 1 calc R U . . .
N6 N 0.5918(3) 0.7810(3) 0.41676(4) 0.0668(16) Uani 1 1 d . . . . .
N25 N 0.7177(3) 1.0425(3) 0.43235(5) 0.0718(17) Uani 1 1 d . . . . .
N15 N 0.3922(3) 0.6818(3) 0.37030(4) 0.0653(16) Uani 1 1 d . . . . .
H15 H 0.421665 0.719302 0.370986 0.078 Uiso 1 1 calc R U . . .
O00N O 0.4381(3) 0.5603(2) 0.44055(5) 0.0802(14) Uani 1 1 d . . . . .
N8 N 0.5453(3) 0.9069(3) 0.42000(6) 0.0726(16) Uani 1 1 d . . . . .
N11 N 0.6302(3) 0.6515(3) 0.39319(5) 0.0720(17) Uani 1 1 d . . . . .
N5 N 0.5664(3) 0.7872(3) 0.42708(4) 0.0682(16) Uani 1 1 d . . . . .
O00T O 0.6053(4) 0.4873(4) 0.46205(5) 0.104(2) Uani 1 1 d . . . . .
N7 N 0.5589(3) 0.8637(3) 0.41827(5) 0.0671(16) Uani 1 1 d . . . . .
H7 H 0.572473 0.859074 0.411556 0.081 Uiso 1 1 calc R U . . .
N14 N 0.4023(3) 0.6350(3) 0.36893(5) 0.0700(16) Uani 1 1 d . . . . .
N23 N 0.7606(3) 0.8536(3) 0.41312(5) 0.0703(17) Uani 1 1 d . . . . .
H23 H 0.755638 0.834503 0.419732 0.084 Uiso 1 1 calc R U . . .
N4 N 0.5251(3) 0.8336(3) 0.43697(4) 0.0723(17) Uani 1 1 d . . . . .
H4 H 0.513142 0.860236 0.437484 0.087 Uiso 1 1 calc R U . . .
N3 N 0.5189(3) 0.7953(3) 0.44596(4) 0.0612(14) Uani 1 1 d . . . . .
O014 O 0.5667(4) 0.4409(4) 0.44336(5) 0.111(2) Uani 1 1 d . . . . .
N19 N 0.7968(4) 0.8747(4) 0.39415(5) 0.087(2) Uani 1 1 d . . . . .
F01A F 0.6049(3) 0.6613(4) 0.44110(7) 0.154(3) Uani 1 1 d . . . . .
C01C C 0.333333 0.666667 0.37052(9) 0.073(4) Uani 1 3 d S T P . .
C01D C 0.7390(3) 0.9178(4) 0.42142(7) 0.0674(18) Uani 1 1 d . . . . .
H01D H 0.745804 0.904078 0.428604 0.081 Uiso 1 1 calc R U . . .
N18 N 0.8182(3) 0.8562(3) 0.38503(5) 0.0737(17) Uani 1 1 d . . . . .
C7 C 0.4562(4) 0.6481(4) 0.37195(6) 0.0694(19) Uani 1 1 d . . . . .
H7A H 0.485134 0.687332 0.374495 0.083 Uiso 1 1 calc R U . . .
C01J C 0.44460(18) 0.6781(2) 0.48314(3) 0.0617(17) Uani 1 1 d G . . . .
C6 C 0.49459(19) 0.6911(2) 0.47638(3) 0.0651(18) Uani 1 1 d G . . . .
H6 H 0.520140 0.675742 0.478493 0.078 Uiso 1 1 calc R U . . .
C02J C 0.50721(17) 0.7268(2) 0.46653(3) 0.0679(19) Uani 1 1 d G . . . .
H02J H 0.541376 0.735695 0.461912 0.081 Uiso 1 1 calc R U . . .
C01E C 0.46983(19) 0.74929(19) 0.46344(3) 0.0623(18) Uani 1 1 d G . . . .
C01P C 0.41983(18) 0.73622(19) 0.47020(3) 0.0550(15) Uani 1 1 d G . . . .
H01P H 0.394284 0.751621 0.468086 0.066 Uiso 1 1 calc R U . . .
N2 N 0.40722(15) 0.70061(19) 0.48005(3) 0.0534(13) Uani 1 1 d G . . . .
F01K F 0.5552(3) 0.5654(3) 0.44443(6) 0.1126(19) Uani 1 1 d . . . . .
C01O C 0.6461(4) 0.7688(4) 0.39602(6) 0.076(2) Uani 1 1 d . . . . .
H01O H 0.647451 0.806385 0.396710 0.091 Uiso 1 1 calc R U . . .
C01Q C 0.6583(3) 0.6954(5) 0.38517(6) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.3919(2) 0.5845(2) 0.51452(3) 0.075(2) Uani 1 1 d G . . . .
H1 H 0.377823 0.562285 0.521535 0.089 Uiso 1 1 calc R U . . .
C3 C 0.4480(2) 0.5987(3) 0.51012(4) 0.083(2) Uani 1 1 d G . . . .
H3 H 0.472194 0.586128 0.514127 0.099 Uiso 1 1 calc R U . . .
C4 C 0.46854(17) 0.6312(3) 0.49987(4) 0.078(2) Uani 1 1 d G . . . .
H4A H 0.506855 0.640891 0.496860 0.094 Uiso 1 1 calc R U . . .
C5 C 0.43307(19) 0.6496(2) 0.49401(3) 0.0687(18) Uani 1 1 d G . . . .
N1 N 0.37701(19) 0.6354(2) 0.49841(3) 0.0619(14) Uani 1 1 d G . . . .
C2 C 0.35642(17) 0.6029(2) 0.50867(3) 0.069(2) Uani 1 1 d G . . . .
H2 H 0.318111 0.593204 0.511675 0.082 Uiso 1 1 calc R U . . .
C01S C 0.5362(3) 0.9275(4) 0.41024(6) 0.076(2) Uani 1 1 d . . . . .
H01S H 0.540346 0.912326 0.402992 0.092 Uiso 1 1 calc R U . . .
C01T C 0.6099(3) 0.6658(4) 0.40274(6) 0.066(2) Uani 1 1 d . . . . .
H01T H 0.588941 0.635587 0.408433 0.079 Uiso 1 1 calc R U . . .
C01V C 0.6997(4) 0.9791(5) 0.41182(8) 0.088(3) Uani 1 1 d . . . . .
H01V H 0.694769 0.957887 0.404775 0.106 Uiso 1 1 calc R U . . .
C01W C 1.0366(2) 0.94089(18) 0.32409(3) 0.074(2) Uani 1 1 d G . . . .
H01W H 1.060605 0.979470 0.320682 0.089 Uiso 1 1 calc R U . . .
N16 N 1.0007(2) 0.93424(18) 0.33364(3) 0.0667(16) Uani 1 1 d G . . . .
C025 C 0.9655(2) 0.8778(2) 0.33863(3) 0.0690(19) Uani 1 1 d G . . . .
C02Q C 0.9664(3) 0.82801(17) 0.33408(4) 0.085(2) Uani 1 1 d G . . . .
H02Q H 0.942367 0.789432 0.337487 0.102 Uiso 1 1 calc R U . . .
C028 C 1.0023(3) 0.8347(2) 0.32453(4) 0.095(3) Uani 1 1 d G . . . .
H028 H 1.002879 0.800627 0.321416 0.114 Uiso 1 1 calc R U . . .
C02S C 1.0374(2) 0.8911(2) 0.31954(4) 0.073(2) Uani 1 1 d G . . . .
H02S H 1.061997 0.895645 0.313014 0.088 Uiso 1 1 calc R U . . .
C01X C 0.6972(3) 1.0555(4) 0.42268(6) 0.072(2) Uani 1 1 d . . . . .
C01Y C 0.7933(2) 0.6418(2) 0.44747(3) 0.073(2) Uani 1 1 d G . . . .
N27 N 0.84209(19) 0.6584(2) 0.44010(3) 0.0682(16) Uani 1 1 d G . . . .
C027 C 0.84635(18) 0.6886(2) 0.42982(3) 0.0640(17) Uani 1 1 d G . . . .
H027 H 0.879657 0.699926 0.424782 0.077 Uiso 1 1 calc R U . . .
C03D C 0.8019(2) 0.7022(2) 0.42690(3) 0.0682(19) Uani 1 1 d G . . . .
C02Z C 0.7531(2) 0.6856(3) 0.43427(4) 0.087(3) Uani 1 1 d G . . . .
H02Z H 0.722731 0.694928 0.432280 0.105 Uiso 1 1 calc R U . . .
C03A C 0.7489(2) 0.6554(3) 0.44456(4) 0.093(3) Uani 1 1 d G . . . .
H03A H 0.715557 0.644098 0.449592 0.111 Uiso 1 1 calc R U . . .
C01Z C 0.7291(4) 0.9963(4) 0.43143(5) 0.0692(19) Uani 1 1 d . . . . .
H01Z H 0.744034 0.986024 0.438055 0.083 Uiso 1 1 calc R U . . .
C020 C 0.7200(3) 0.9634(3) 0.42137(6) 0.0564(16) Uani 1 1 d . . . . .
C022 C 0.6867(4) 1.0230(4) 0.41203(7) 0.075(2) Uani 1 1 d . . . . .
H022 H 0.671085 1.032583 0.405397 0.090 Uiso 1 1 calc R U . . .
F026 F 0.5455(4) 0.6215(5) 0.45655(6) 0.171(4) Uani 1 1 d . . . . .
C02C C 0.8085(4) 0.7330(4) 0.41599(7) 0.082(2) Uani 1 1 d . . . . .
H02C H 0.831576 0.729413 0.409925 0.098 Uiso 1 1 calc R U . . .
F02D F 0.6819(3) 0.4378(3) 0.46182(7) 0.140(3) Uani 1 1 d . . . . .
C02F C 0.4794(3) 0.7881(3) 0.45396(5) 0.0626(17) Uani 1 1 d . . . . .
H02F H 0.457464 0.808868 0.453384 0.075 Uiso 1 1 calc R U . . .
C02H C 0.5254(3) 1.0097(3) 0.42048(3) 0.081(3) Uani 1 1 d G . . . .
H02H H 0.543742 1.005675 0.427322 0.097 Uiso 1 1 calc R U . . .
C03M C 0.5192(3) 0.9747(2) 0.41080(4) 0.083(2) Uani 1 1 d G . . . .
C034 C 0.4924(2) 0.9807(2) 0.40078(3) 0.0674(19) Uani 1 1 d G . . . .
H034 H 0.488155 0.956747 0.394167 0.081 Uiso 1 1 calc R U . . .
N9 N 0.4719(2) 1.0216(2) 0.40045(3) 0.0715(17) Uani 1 1 d G . . . .
C00V C 0.4781(2) 1.0566(2) 0.41013(4) 0.0679(19) Uani 1 1 d G . . . .
C02G C 0.5049(3) 1.0506(2) 0.42014(3) 0.079(2) Uani 1 1 d G . . . .
H02G H 0.509129 1.074565 0.426757 0.095 Uiso 1 1 calc R U . . .
O02M O 0.5069(3) 0.6022(3) 0.42470(5) 0.0958(19) Uani 1 1 d . . . . .
C02X C 0.9491(5) 0.8507(4) 0.46424(7) 0.080(2) Uani 1 1 d . . . . .
H02X H 0.908771 0.840120 0.462511 0.097 Uiso 1 1 calc R U . . .
C031 C 0.5506(3) 0.8269(3) 0.42748(5) 0.0593(16) Uani 1 1 d . . . . .
F032 F 0.6251(6) 0.9143(4) 0.50511(10) 0.220(6) Uani 1 1 d . . . . .
O033 O 0.6070(5) 0.8520(4) 0.48190(8) 0.151(4) Uani 1 1 d . . . . .
C035 C 0.5962(4) 0.7351(4) 0.41544(6) 0.074(2) Uani 1 1 d . . . . .
H035 H 0.584769 0.706993 0.421627 0.089 Uiso 1 1 calc R U . . .
C036 C 1.0086(3) 0.5607(2) 0.45506(5) 0.086(3) Uani 1 1 d G . . . .
H036 H 1.009747 0.524703 0.453714 0.103 Uiso 1 1 calc R U . . .
C03R C 1.0527(2) 0.6062(2) 0.46185(5) 0.089(3) Uani 1 1 d G . . . .
H03R H 1.083982 0.601280 0.465147 0.106 Uiso 1 1 calc R U . . .
C02V C 1.0511(2) 0.6589(2) 0.46382(4) 0.072(2) Uani 1 1 d G . . . .
H02V H 1.081260 0.689958 0.468458 0.086 Uiso 1 1 calc R U . . .
C02A C 1.0054(2) 0.66606(16) 0.45899(4) 0.074(2) Uani 1 1 d G . . . .
N30 N 0.96131(19) 0.62057(19) 0.45220(4) 0.0727(17) Uani 1 1 d G . . . .
C02U C 0.9629(2) 0.56789(17) 0.45023(4) 0.075(2) Uani 1 1 d G . . . .
H02U H 0.932787 0.536805 0.445593 0.090 Uiso 1 1 calc R U . . .
C037 C 0.6708(3) 0.7553(5) 0.38660(6) 0.076(2) Uani 1 1 d . . . . .
H037 H 0.695706 0.785683 0.381218 0.091 Uiso 1 1 calc R U . . .
C038 C 0.7837(4) 0.8388(3) 0.40336(5) 0.069(2) Uani 1 1 d . . . . .
N12 N 0.5751(4) 0.4908(5) 0.38011(5) 0.099(3) Uani 1 1 d . . . . .
C03F C 1.0147(2) 0.80918(17) 0.46913(4) 0.0675(18) Uani 1 1 d G . . . .
H03F H 1.038522 0.843256 0.473887 0.081 Uiso 1 1 calc R U . . .
C02P C 0.9643(2) 0.80374(17) 0.46348(4) 0.0622(17) Uani 1 1 d G . . . .
C03C C 0.92949(17) 0.75388(19) 0.45653(4) 0.0624(17) Uani 1 1 d G . . . .
H03C H 0.895057 0.750163 0.452666 0.075 Uiso 1 1 calc R U . . .
N28 N 0.94505(19) 0.70945(16) 0.45523(3) 0.0717(17) Uani 1 1 d G . . . .
C01H C 0.9954(2) 0.71488(18) 0.46088(4) 0.0644(18) Uani 1 1 d G . . . .
C023 C 1.03027(19) 0.7647(2) 0.46783(4) 0.080(2) Uani 1 1 d G . . . .
H023 H 1.064704 0.768462 0.471697 0.095 Uiso 1 1 calc R U . . .
O03I O 0.504270 0.850930 0.482829 0.148(3) Uani 1 1 d . . . . .
C03J C 0.5550(5) 0.6213(5) 0.44458(8) 0.091(3) Uani 1 1 d . . . . .
F03K F 0.6525(5) 0.3990(6) 0.44426(8) 0.196(5) Uani 1 1 d . . . . .
C03L C 0.6186(4) 0.7231(4) 0.40456(5) 0.0673(19) Uani 1 1 d . . . . .
C03N C 0.6611(3) 1.1806(3) 0.41768(4) 0.101(3) Uani 1 1 d G . . . .
H03N H 0.646989 1.196888 0.411896 0.122 Uiso 1 1 calc R U . . .
C048 C 0.6755(3) 1.2063(3) 0.42866(5) 0.104(3) Uani 1 1 d G . . . .
H048 H 0.671236 1.240148 0.430395 0.125 Uiso 1 1 calc R U . . .
C04B C 0.6963(3) 1.1824(3) 0.43712(4) 0.107(4) Uani 1 1 d G . . . .
H04B H 0.706103 1.199936 0.444631 0.128 Uiso 1 1 calc R U . . .
N26 N 0.7026(2) 1.1328(2) 0.43459(3) 0.0749(18) Uani 1 1 d G . . . .
C02K C 0.6882(2) 1.1071(2) 0.42360(4) 0.070(2) Uani 1 1 d G . . . .
C02N C 0.6675(2) 1.1310(2) 0.41514(3) 0.0672(19) Uani 1 1 d G . . . .
H02N H 0.657609 1.113416 0.407631 0.081 Uiso 1 1 calc R U . . .
C03P C 0.8448(4) 0.8967(4) 0.37688(6) 0.073(2) Uani 1 1 d . . . . .
H03P H 0.845001 0.933821 0.377449 0.088 Uiso 1 1 calc R U . . .
F03Q F 0.5996(7) 0.3701(5) 0.45731(9) 0.192(5) Uani 1 1 d . . . . .
C03T C 0.8072(3) 0.5530(2) 0.47644(3) 0.090(3) Uani 1 1 d G . . . .
H03T H 0.812617 0.533937 0.483020 0.108 Uiso 1 1 calc R U . . .
C02O C 0.8482(2) 0.5717(2) 0.46733(4) 0.098(4) Uani 1 1 d G . . . .
H02O H 0.881614 0.565308 0.467691 0.118 Uiso 1 1 calc R U . . .
C01G C 0.8402(2) 0.5996(2) 0.45770(4) 0.0624(18) Uani 1 1 d G . . . .
C02E C 0.7913(2) 0.6089(2) 0.45718(3) 0.073(2) Uani 1 1 d G . . . .
C03G C 0.7503(2) 0.5902(2) 0.46628(4) 0.0674(19) Uani 1 1 d G . . . .
H03G H 0.716849 0.596567 0.465926 0.081 Uiso 1 1 calc R U . . .
C047 C 0.7582(3) 0.5623(2) 0.47591(3) 0.111(4) Uani 1 1 d G . . . .
H047 H 0.730233 0.549567 0.482138 0.133 Uiso 1 1 calc R U . . .
C03V C 0.4158(3) 1.1748(3) 0.40433(6) 0.123(4) Uani 1 1 d G . . . .
H03V H 0.400017 1.200661 0.402852 0.147 Uiso 1 1 calc R U . . .
C04D C 0.4420(3) 1.1768(3) 0.41500(5) 0.108(4) Uani 1 1 d G . . . .
H04D H 0.444054 1.204000 0.420819 0.130 Uiso 1 1 calc R U . . .
C045 C 0.4652(3) 1.1389(3) 0.41717(3) 0.104(4) Uani 1 1 d G . . . .
H045 H 0.483038 1.140271 0.424464 0.124 Uiso 1 1 calc R U . . .
C029 C 0.4622(3) 1.0991(2) 0.40866(4) 0.090(3) Uani 1 1 d G . . . .
N10 N 0.4360(3) 1.0971(2) 0.39799(3) 0.097(3) Uani 1 1 d G . . . .
C043 C 0.4128(3) 1.1349(3) 0.39582(5) 0.087(3) Uani 1 1 d G . . . .
H043 H 0.394965 1.133592 0.388530 0.104 Uiso 1 1 calc R U . . .
C03W C 0.8679(3) 0.83198(19) 0.36483(4) 0.102(3) Uani 1 1 d G . . . .
H03W H 0.843480 0.797796 0.369511 0.122 Uiso 1 1 calc R U . . .
C039 C 0.8988(3) 0.82679(16) 0.35540(4) 0.083(2) Uani 1 1 d G . . . .
H039 H 0.895500 0.789058 0.353638 0.100 Uiso 1 1 calc R U . . .
C02R C 0.9344(2) 0.87681(19) 0.34854(3) 0.0671(18) Uani 1 1 d G . . . .
N17 N 0.9392(2) 0.93201(16) 0.35111(3) 0.0643(15) Uani 1 1 d G . . . .
C02T C 0.9083(2) 0.93720(19) 0.36054(3) 0.075(2) Uani 1 1 d G . . . .
H02T H 0.911586 0.974936 0.362303 0.090 Uiso 1 1 calc R U . . .
C02L C 0.8726(2) 0.8872(2) 0.36740(4) 0.072(2) Uani 1 1 d G . . . .
O03X O 0.6620(4) 0.5250(4) 0.44524(6) 0.151(4) Uani 1 1 d . . . . .
O040 O 0.5317(6) 0.7976(3) 0.49753(6) 0.172(5) Uani 1 1 d . . . . .
F041 F 0.5990(7) 0.9568(4) 0.49080(9) 0.210(6) Uani 1 1 d . . . . .
C04A C 0.4397(3) 0.5462(3) 0.36473(5) 0.128(5) Uani 1 1 d G . . . .
H04A H 0.405629 0.539319 0.360283 0.153 Uiso 1 1 calc R U . . .
C04E C 0.4585(3) 0.5039(3) 0.36469(5) 0.115(4) Uani 1 1 d G . . . .
H04E H 0.437350 0.468117 0.360229 0.138 Uiso 1 1 calc R U . . .
C03B C 0.5084(3) 0.5139(3) 0.37120(5) 0.098(3) Uani 1 1 d G . . . .
N13 N 0.5394(2) 0.5662(3) 0.37773(4) 0.081(2) Uani 1 1 d G . . . .
C013 C 0.5206(2) 0.6085(2) 0.37776(4) 0.0644(19) Uani 1 1 d G . . . .
H013 H 0.541759 0.644308 0.382226 0.077 Uiso 1 1 calc R U . . .
C01N C 0.4707(3) 0.5985(3) 0.37126(5) 0.079(2) Uani 1 1 d G . . . .
C04F C 0.6466(5) 0.4262(6) 0.45330(8) 0.090(3) Uani 1 1 d . . . . .
F04K F 0.5485(6) 0.9151(5) 0.50478(10) 0.196(5) Uani 1 1 d . . . . .
C04Q C 0.5264(6) 0.4697(6) 0.37327(8) 0.116(4) Uani 1 1 d . . . . .
H04Q H 0.506043 0.430151 0.370146 0.140 Uiso 1 1 calc R U . . .
C04R C 0.5776(9) 0.9092(10) 0.49708(11) 0.178(8) Uani 1 1 d . . . . .
C8 C 1.000000 1.000000 0.46673(10) 0.066(3) Uani 1 3 d S T P . .
N32 N 0.9604(3) 0.9421(3) 0.46693(5) 0.0663(15) Uani 1 1 d . . . . .
S2 S 0.7906(2) 0.8626(3) 0.44794(3) 0.1666(19) Uani 1 1 d D . . . .
O9 O 0.8390(4) 0.8741(5) 0.45556(7) 0.139(3) Uani 1 1 d . . . . .
O11 O 0.7880(5) 0.9184(4) 0.44688(9) 0.144(3) Uani 1 1 d . . . . .
O15 O 0.7712(8) 0.8289(6) 0.43726(6) 0.217(8) Uani 1 1 d . . . . .
C30 C 0.7214(8) 0.8144(7) 0.45610(10) 0.175 Uani 1 1 d D . . . .
F1 F 0.7209(5) 0.8337(4) 0.46665(8) 0.202 Uani 1 1 d D . . . .
F3 F 0.721371 0.759419 0.455529 0.202 Uani 1 1 d D . . . .
F2 F 0.6807(5) 0.8114(4) 0.44924(8) 0.202 Uani 1 1 d D . . . .
Cl1 Cl 0.666667 1.333333 0.39918(3) 0.0639(7) Uiso 1 3 d S . P . .
C9 C 0.6778(3) 0.5886(3) 0.36619(4) 0.115 Uani 1 1 d G U . . .
H9 H 0.664784 0.546771 0.366272 0.138 Uiso 1 1 calc R U . . .
C04C C 0.7137(3) 0.6246(4) 0.35717(4) 0.118(5) Uani 1 1 d G . . . .
H04C H 0.725186 0.607473 0.351083 0.142 Uiso 1 1 calc R U . . .
C042 C 0.7328(3) 0.6858(4) 0.35705(4) 0.129(5) Uani 1 1 d G . . . .
H042 H 0.757292 0.710477 0.350885 0.155 Uiso 1 1 calc R U . . .
C29 C 0.7160(3) 0.7110(3) 0.36596(5) 0.112(4) Uani 1 1 d G . . . .
H29 H 0.728997 0.752782 0.365877 0.135 Uiso 1 1 calc R U . . .
C03Y C 0.6801(2) 0.6749(3) 0.37498(3) 0.087(3) Uani 1 1 d G . . . .
C02B C 0.6610(2) 0.6137(3) 0.37510(3) 0.070(2) Uani 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.968(5) 2_665 ?
Fe1 N2 1.968(6) 3_565 ?
Fe1 N2 1.968(3) . ?
Fe1 N1 1.964(7) 2_665 ?
Fe1 N1 1.964(3) . ?
Fe1 N1 1.964(6) 3_565 ?
Fe3 N16 1.954(3) . ?
Fe3 N16 1.954(7) 3_675 ?
Fe3 N16 1.954(6) 2_765 ?
Fe3 N17 1.957(6) 2_765 ?
Fe3 N17 1.958(3) . ?
Fe3 N17 1.957(6) 3_675 ?
Fe4 N25 1.960(8) 2_765 ?
Fe4 N27 1.955(4) . ?
Fe4 N30 1.947(3) . ?
Fe4 N28 1.958(3) . ?
Fe4 N26 1.96(3) 2_765 ?
Fe4 C01G 1.982(4) . ?
Fe2 N11 1.987(8) . ?
Fe2 N9 1.95(3) 3_565 ?
Fe2 N12 1.947(10) . ?
Fe2 N10 1.97(4) 3_565 ?
Fe2 N13 1.958(4) . ?
Fe2 C02B 1.959(4) . ?
S006 O00T 1.286(7) . ?
S006 O014 1.395(7) . ?
S006 O03X 1.551(8) . ?
S006 C04F 1.793(10) . ?
S007 O00E 1.413(6) . ?
S007 O00N 1.451(6) . ?
S007 O02M 1.465(6) . ?
S007 C03J 1.795(11) . ?
S008 O033 1.532(12) . ?
S008 O03I 1.539(4) . ?
S008 O040 1.422(8) . ?
S008 C04R 1.712(19) . ?
N24 N23 1.340(8) . ?
N24 C01D 1.243(9) . ?
N22 N20 1.320(9) . ?
N22 C02C 1.309(11) . ?
N31 H31 0.8800 . ?
N31 C02X 1.177(11) . ?
N31 N32 1.428(9) . ?
N20 H20 0.8800 . ?
N20 C038 1.336(10) . ?
N6 N5 1.402(8) . ?
N6 C035 1.248(11) . ?
N25 C01X 1.343(10) . ?
N25 C01Z 1.356(10) . ?
N15 H15 0.8800 . ?
N15 N14 1.357(9) . ?
N15 C01C 1.357(7) . ?
N8 N7 1.334(10) . ?
N8 C01S 1.311(10) . ?
N11 C01Q 1.352(10) . ?
N11 C01T 1.343(9) . ?
N5 C031 1.270(10) . ?
N7 H7 0.8800 . ?
N7 C031 1.364(9) . ?
N14 C7 1.296(10) . ?
N23 H23 0.8800 . ?
N23 C038 1.408(9) . ?
N4 H4 0.8800 . ?
N4 N3 1.381(8) . ?
N4 C031 1.328(9) . ?
N3 C02F 1.312(9) . ?
N19 N18 1.374(9) . ?
N19 C038 1.333(10) . ?
F01A C03J 1.240(11) . ?
C01D H01D 0.9500 . ?
C01D C020 1.473(11) . ?
N18 C03P 1.311(10) . ?
C7 H7A 0.9500 . ?
C7 C01N 1.494(9) . ?
C01J C6 1.3900 . ?
C01J N2 1.3900 . ?
C01J C5 1.406(4) . ?
C6 H6 0.9500 . ?
C6 C02J 1.3900 . ?
C02J H02J 0.9500 . ?
C02J C01E 1.3900 . ?
C01E C01P 1.3900 . ?
C01E C02F 1.415(7) . ?
C01P H01P 0.9500 . ?
C01P N2 1.3900 . ?
F01K C03J 1.435(12) . ?
C01O H01O 0.9500 . ?
C01O C037 1.386(11) . ?
C01O C03L 1.419(11) . ?
C01Q C037 1.412(13) . ?
C01Q C03Y 1.503(9) . ?
C1 H1 0.9500 . ?
C1 C3 1.3900 . ?
C1 C2 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
N1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C03M 1.479(11) . ?
C01T H01T 0.9500 . ?
C01T C03L 1.387(12) . ?
C01V H01V 0.9500 . ?
C01V C020 1.362(12) . ?
C01V C022 1.325(13) . ?
C01W H01W 0.9500 . ?
C01W N16 1.3900 . ?
C01W C02S 1.3900 . ?
N16 C025 1.3900 . ?
C025 C02Q 1.3900 . ?
C025 C02R 1.386(4) . ?
C02Q H02Q 0.9500 . ?
C02Q C028 1.3900 . ?
C028 H028 0.9500 . ?
C028 C02S 1.3900 . ?
C02S H02S 0.9500 . ?
C01X C022 1.431(12) . ?
C01X C02K 1.458(10) . ?
C01Y N27 1.3900 . ?
C01Y C03A 1.3900 . ?
C01Y C02E 1.387(4) . ?
N27 C027 1.3900 . ?
C027 H027 0.9500 . ?
C027 C03D 1.3900 . ?
C03D C02Z 1.3900 . ?
C03D C02C 1.449(8) . ?
C02Z H02Z 0.9500 . ?
C02Z C03A 1.3900 . ?
C03A H03A 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C020 1.383(10) . ?
C022 H022 0.9500 . ?
F026 C03J 1.402(11) . ?
C02C H02C 0.9500 . ?
F02D C04F 1.267(11) . ?
C02F H02F 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C03M 1.3900 . ?
C02H C02G 1.3900 . ?
C03M C034 1.3900 . ?
C034 H034 0.9500 . ?
C034 N9 1.3900 . ?
N9 C00V 1.3900 . ?
C00V C02G 1.3900 . ?
C00V C029 1.351(6) . ?
C02G H02G 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C02P 1.441(9) . ?
F032 C04R 1.48(3) . ?
C035 H035 0.9500 . ?
C035 C03L 1.475(10) . ?
C036 H036 0.9500 . ?
C036 C03R 1.3900 . ?
C036 C02U 1.3900 . ?
C03R H03R 0.9500 . ?
C03R C02V 1.3900 . ?
C02V H02V 0.9500 . ?
C02V C02A 1.3900 . ?
C02A N30 1.3900 . ?
C02A C01H 1.414(4) . ?
N30 C02U 1.3900 . ?
C02U H02U 0.9500 . ?
C037 H037 0.9500 . ?
N12 C04Q 1.342(14) . ?
C03F H03F 0.9500 . ?
C03F C02P 1.3900 . ?
C03F C023 1.3900 . ?
C02P C03C 1.3900 . ?
C03C H03C 0.9500 . ?
C03C N28 1.3900 . ?
N28 C01H 1.3900 . ?
C01H C023 1.3900 . ?
C023 H023 0.9500 . ?
F03K C04F 1.305(12) . ?
C03N H03N 0.9500 . ?
C03N C048 1.3900 . ?
C03N C02N 1.3900 . ?
C048 H048 0.9500 . ?
C048 C04B 1.3900 . ?
C04B H04B 0.9500 . ?
C04B N26 1.3900 . ?
N26 C02K 1.3900 . ?
C02K C02N 1.3900 . ?
C02N H02N 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C02L 1.392(8) . ?
F03Q C04F 1.414(16) . ?
C03T H03T 0.9500 . ?
C03T C02O 1.3900 . ?
C03T C047 1.3900 . ?
C02O H02O 0.9500 . ?
C02O C01G 1.3900 . ?
C01G C02E 1.3900 . ?
C02E C03G 1.3900 . ?
C03G H03G 0.9500 . ?
C03G C047 1.3900 . ?
C047 H047 0.9500 . ?
C03V H03V 0.9500 . ?
C03V C04D 1.3900 . ?
C03V C043 1.3900 . ?
C04D H04D 0.9500 . ?
C04D C045 1.3900 . ?
C045 H045 0.9500 . ?
C045 C029 1.3900 . ?
C029 N10 1.3900 . ?
N10 C043 1.3900 . ?
C043 H043 0.9500 . ?
C03W H03W 0.9500 . ?
C03W C039 1.3900 . ?
C03W C02L 1.3900 . ?
C039 H039 0.9500 . ?
C039 C02R 1.3900 . ?
C02R N17 1.3900 . ?
N17 C02T 1.3900 . ?
C02T H02T 0.9500 . ?
C02T C02L 1.3900 . ?
F041 C04R 1.28(2) . ?
C04A H04A 0.9500 . ?
C04A C04E 1.3900 . ?
C04A C01N 1.3900 . ?
C04E H04E 0.9500 . ?
C04E C03B 1.3900 . ?
C03B N13 1.3900 . ?
C03B C04Q 1.440(12) . ?
N13 C013 1.3900 . ?
C013 H013 0.9500 . ?
C013 C01N 1.3900 . ?
F04K C04R 1.218(17) . ?
C04Q H04Q 0.9500 . ?
C8 N32 1.314(7) . ?
C8 N32 1.314(7) 2_765 ?
C8 N32 1.314(7) 3_675 ?
S2 O9 1.425(8) . ?
S2 O11 1.470(9) . ?
S2 O15 1.443(11) . ?
S2 C30 1.835(14) . ?
C30 F1 1.316(13) . ?
C30 F3 1.412(16) . ?
C30 F2 1.279(17) . ?
C9 H9 0.9500 . ?
C9 C04C 1.3900 . ?
C9 C02B 1.3900 . ?
C04C H04C 0.9500 . ?
C04C C042 1.3900 . ?
C042 H042 0.9500 . ?
C042 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C03Y 1.3900 . ?
C03Y C02B 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 92.5(3) 3_565 . ?
N2 Fe1 N2 92.5(3) 2_665 3_565 ?
N2 Fe1 N2 92.5(3) 2_665 . ?
N1 Fe1 N2 172.9(5) 2_665 3_565 ?
N1 Fe1 N2 91.5(4) 2_665 . ?
N1 Fe1 N2 91.5(5) 3_565 2_665 ?
N1 Fe1 N2 172.9(3) 3_565 . ?
N1 Fe1 N2 172.9(4) . 2_665 ?
N1 Fe1 N2 81.4(4) 2_665 2_665 ?
N1 Fe1 N2 81.4(4) 3_565 3_565 ?
N1 Fe1 N2 91.5(3) . 3_565 ?
N1 Fe1 N2 81.44(15) . . ?
N1 Fe1 N1 94.9(3) 2_665 3_565 ?
N1 Fe1 N1 94.9(4) 3_565 . ?
N1 Fe1 N1 94.9(3) 2_665 . ?
N16 Fe3 N16 97.3(3) 3_675 . ?
N16 Fe3 N16 97.3(3) 3_675 2_765 ?
N16 Fe3 N16 97.3(4) 2_765 . ?
N16 Fe3 N17 80.99(17) . . ?
N16 Fe3 N17 175.1(4) . 3_675 ?
N16 Fe3 N17 175.1(3) 2_765 . ?
N16 Fe3 N17 81.0(4) 2_765 2_765 ?
N16 Fe3 N17 87.4(4) 3_675 . ?
N16 Fe3 N17 87.4(3) . 2_765 ?
N16 Fe3 N17 81.0(4) 3_675 3_675 ?
N16 Fe3 N17 175.1(5) 3_675 2_765 ?
N16 Fe3 N17 87.4(6) 2_765 3_675 ?
N17 Fe3 N17 94.4(3) 2_765 . ?
N17 Fe3 N17 94.4(4) 2_765 3_675 ?
N17 Fe3 N17 94.4(4) 3_675 . ?
N25 Fe4 N26 80.9(11) 2_765 2_765 ?
N25 Fe4 C01G 174.9(2) 2_765 . ?
N27 Fe4 N25 96.0(2) . 2_765 ?
N27 Fe4 N28 94.6(2) . . ?
N27 Fe4 N26 88.3(19) . 2_765 ?
N27 Fe4 C01G 79.37(19) . . ?
N30 Fe4 N25 87.9(2) . 2_765 ?
N30 Fe4 N27 174.4(2) . . ?
N30 Fe4 N28 81.03(17) . . ?
N30 Fe4 N26 96.4(19) . 2_765 ?
N30 Fe4 C01G 97.0(2) . . ?
N28 Fe4 N25 93.2(2) . 2_765 ?
N28 Fe4 N26 173.7(14) . 2_765 ?
N28 Fe4 C01G 89.3(2) . . ?
N26 Fe4 C01G 96.7(12) 2_765 . ?
N9 Fe2 N11 95.2(13) 3_565 . ?
N9 Fe2 N12 89.1(13) 3_565 . ?
N9 Fe2 N10 80.9(14) 3_565 3_565 ?
N9 Fe2 N13 94.0(5) 3_565 . ?
N9 Fe2 C02B 176.1(11) 3_565 . ?
N12 Fe2 N11 173.4(3) . . ?
N12 Fe2 N10 96(2) . 3_565 ?
N12 Fe2 N13 81.0(3) . . ?
N12 Fe2 C02B 94.1(3) . . ?
N10 Fe2 N11 89(2) 3_565 . ?
N13 Fe2 N11 93.7(2) . . ?
N13 Fe2 N10 174.2(16) . 3_565 ?
N13 Fe2 C02B 88.7(2) . . ?
C02B Fe2 N11 81.8(3) . . ?
C02B Fe2 N10 96.6(14) . 3_565 ?
O00T S006 O014 128.9(5) . . ?
O00T S006 O03X 109.6(5) . . ?
O00T S006 C04F 107.3(4) . . ?
O014 S006 O03X 104.0(4) . . ?
O014 S006 C04F 104.6(5) . . ?
O03X S006 C04F 98.4(7) . . ?
O00E S007 O00N 118.3(4) . . ?
O00E S007 O02M 116.8(4) . . ?
O00E S007 C03J 99.3(5) . . ?
O00N S007 O02M 110.2(4) . . ?
O00N S007 C03J 108.3(4) . . ?
O02M S007 C03J 101.5(5) . . ?
O033 S008 O03I 117.2(4) . . ?
O033 S008 C04R 107.8(7) . . ?
O03I S008 C04R 93.9(9) . . ?
O040 S008 O033 115.2(7) . . ?
O040 S008 O03I 114.4(6) . . ?
O040 S008 C04R 104.9(6) . . ?
C01D N24 N23 116.8(6) . . ?
C02C N22 N20 113.5(6) . . ?
C02X N31 H31 121.0 . . ?
C02X N31 N32 118.0(7) . . ?
N32 N31 H31 121.0 . . ?
N22 N20 H20 121.7 . . ?
N22 N20 C038 116.5(6) . . ?
C038 N20 H20 121.7 . . ?
C035 N6 N5 118.5(6) . . ?
C01X N25 Fe4 116.0(6) . 3_675 ?
C01X N25 C01Z 115.6(7) . . ?
C01Z N25 Fe4 128.0(5) . 3_675 ?
N14 N15 H15 122.4 . . ?
C01C N15 H15 122.4 . . ?
C01C N15 N14 115.2(6) . . ?
C01S N8 N7 112.3(7) . . ?
C01Q N11 Fe2 114.6(5) . . ?
C01T N11 Fe2 126.0(6) . . ?
C01T N11 C01Q 116.9(8) . . ?
C031 N5 N6 118.2(6) . . ?
N8 N7 H7 121.9 . . ?
N8 N7 C031 116.3(6) . . ?
C031 N7 H7 121.9 . . ?
C7 N14 N15 113.0(7) . . ?
N24 N23 H23 120.4 . . ?
N24 N23 C038 119.2(6) . . ?
C038 N23 H23 120.4 . . ?
N3 N4 H4 122.7 . . ?
C031 N4 H4 122.7 . . ?
C031 N4 N3 114.6(7) . . ?
C02F N3 N4 115.7(6) . . ?
C038 N19 N18 112.3(7) . . ?
N15 C01C N15 119.96(5) 3_565 . ?
N15 C01C N15 119.97(5) 2_665 . ?
N15 C01C N15 119.96(5) 2_665 3_565 ?
N24 C01D H01D 119.4 . . ?
N24 C01D C020 121.1(7) . . ?
C020 C01D H01D 119.4 . . ?
C03P N18 N19 114.5(7) . . ?
N14 C7 H7A 121.5 . . ?
N14 C7 C01N 116.9(7) . . ?
C01N C7 H7A 121.5 . . ?
C6 C01J N2 120.0 . . ?
C6 C01J C5 123.6(3) . . ?
N2 C01J C5 115.8(3) . . ?
C01J C6 H6 120.0 . . ?
C02J C6 C01J 120.0 . . ?
C02J C6 H6 120.0 . . ?
C6 C02J H02J 120.0 . . ?
C6 C02J C01E 120.0 . . ?
C01E C02J H02J 120.0 . . ?
C02J C01E C02F 125.2(4) . . ?
C01P C01E C02J 120.0 . . ?
C01P C01E C02F 114.7(4) . . ?
C01E C01P H01P 120.0 . . ?
N2 C01P C01E 120.0 . . ?
N2 C01P H01P 120.0 . . ?
C01J N2 Fe1 112.70(19) . . ?
C01P N2 Fe1 126.66(19) . . ?
C01P N2 C01J 120.0 . . ?
C037 C01O H01O 122.0 . . ?
C037 C01O C03L 115.9(8) . . ?
C03L C01O H01O 122.0 . . ?
N11 C01Q C037 124.1(7) . . ?
N11 C01Q C03Y 112.4(8) . . ?
C037 C01Q C03Y 123.3(7) . . ?
C3 C1 H1 120.0 . . ?
C3 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C3 H3 120.0 . . ?
C4 C3 C1 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C01J 127.3(3) . . ?
N1 C5 C01J 112.5(3) . . ?
N1 C5 C4 120.0 . . ?
C5 N1 Fe1 115.3(2) . . ?
C5 N1 C2 120.0 . . ?
C2 N1 Fe1 124.7(2) . . ?
C1 C2 H2 120.0 . . ?
N1 C2 C1 120.0 . . ?
N1 C2 H2 120.0 . . ?
N8 C01S H01S 120.8 . . ?
N8 C01S C03M 118.4(7) . . ?
C03M C01S H01S 120.8 . . ?
N11 C01T H01T 118.9 . . ?
N11 C01T C03L 122.2(7) . . ?
C03L C01T H01T 118.9 . . ?
C020 C01V H01V 118.9 . . ?
C022 C01V H01V 118.9 . . ?
C022 C01V C020 122.2(8) . . ?
N16 C01W H01W 120.0 . . ?
N16 C01W C02S 120.0 . . ?
C02S C01W H01W 120.0 . . ?
C01W N16 Fe3 125.4(2) . . ?
C01W N16 C025 120.0 . . ?
C025 N16 Fe3 114.3(2) . . ?
C02Q C025 N16 120.0 . . ?
C02R C025 N16 115.3(3) . . ?
C02R C025 C02Q 124.6(3) . . ?
C025 C02Q H02Q 120.0 . . ?
C025 C02Q C028 120.0 . . ?
C028 C02Q H02Q 120.0 . . ?
C02Q C028 H028 120.0 . . ?
C02S C028 C02Q 120.0 . . ?
C02S C028 H028 120.0 . . ?
C01W C02S H02S 120.0 . . ?
C028 C02S C01W 120.0 . . ?
C028 C02S H02S 120.0 . . ?
N25 C01X C022 123.5(8) . . ?
N25 C01X C02K 115.1(7) . . ?
C022 C01X C02K 121.4(6) . . ?
N27 C01Y C03A 120.0 . . ?
C02E C01Y N27 115.7(4) . . ?
C02E C01Y C03A 124.2(4) . . ?
C01Y N27 Fe4 115.7(2) . . ?
C01Y N27 C027 120.0 . . ?
C027 N27 Fe4 124.3(2) . . ?
N27 C027 H027 120.0 . . ?
C03D C027 N27 120.0 . . ?
C03D C027 H027 120.0 . . ?
C027 C03D C02C 117.3(5) . . ?
C02Z C03D C027 120.0 . . ?
C02Z C03D C02C 122.6(5) . . ?
C03D C02Z H02Z 120.0 . . ?
C03D C02Z C03A 120.0 . . ?
C03A C02Z H02Z 120.0 . . ?
C01Y C03A C02Z 120.0 . . ?
C01Y C03A H03A 120.0 . . ?
C02Z C03A H03A 120.0 . . ?
N25 C01Z H01Z 118.2 . . ?
N25 C01Z C020 123.7(7) . . ?
C020 C01Z H01Z 118.2 . . ?
C01V C020 C01D 124.3(7) . . ?
C01V C020 C01Z 118.0(8) . . ?
C01Z C020 C01D 117.4(7) . . ?
C01V C022 C01X 117.0(7) . . ?
C01V C022 H022 121.5 . . ?
C01X C022 H022 121.5 . . ?
N22 C02C C03D 120.6(8) . . ?
N22 C02C H02C 119.7 . . ?
C03D C02C H02C 119.7 . . ?
N3 C02F C01E 119.4(7) . . ?
N3 C02F H02F 120.3 . . ?
C01E C02F H02F 120.3 . . ?
C03M C02H H02H 120.0 . . ?
C03M C02H C02G 120.0 . . ?
C02G C02H H02H 120.0 . . ?
C02H C03M C01S 125.3(4) . . ?
C02H C03M C034 120.0 . . ?
C034 C03M C01S 114.7(4) . . ?
C03M C034 H034 120.0 . . ?
N9 C034 C03M 120.0 . . ?
N9 C034 H034 120.0 . . ?
C034 N9 Fe2 125.9(2) . 2_665 ?
C00V N9 Fe2 114.0(2) . 2_665 ?
C00V N9 C034 120.0 . . ?
N9 C00V C02G 120.0 . . ?
C029 C00V N9 115.9(3) . . ?
C029 C00V C02G 123.8(4) . . ?
C02H C02G H02G 120.0 . . ?
C00V C02G C02H 120.0 . . ?
C00V C02G H02G 120.0 . . ?
N31 C02X H02X 117.4 . . ?
N31 C02X C02P 125.2(9) . . ?
C02P C02X H02X 117.4 . . ?
N5 C031 N7 121.5(6) . . ?
N5 C031 N4 120.5(6) . . ?
N4 C031 N7 118.0(7) . . ?
N6 C035 H035 119.0 . . ?
N6 C035 C03L 122.0(7) . . ?
C03L C035 H035 119.0 . . ?
C03R C036 H036 120.0 . . ?
C03R C036 C02U 120.0 . . ?
C02U C036 H036 120.0 . . ?
C036 C03R H03R 120.0 . . ?
C036 C03R C02V 120.0 . . ?
C02V C03R H03R 120.0 . . ?
C03R C02V H02V 120.0 . . ?
C03R C02V C02A 120.0 . . ?
C02A C02V H02V 120.0 . . ?
C02V C02A C01H 126.4(3) . . ?
N30 C02A C02V 120.0 . . ?
N30 C02A C01H 113.5(3) . . ?
C02A N30 Fe4 115.7(2) . . ?
C02U N30 Fe4 124.2(2) . . ?
C02U N30 C02A 120.0 . . ?
C036 C02U H02U 120.0 . . ?
N30 C02U C036 120.0 . . ?
N30 C02U H02U 120.0 . . ?
C01O C037 C01Q 118.7(7) . . ?
C01O C037 H037 120.7 . . ?
C01Q C037 H037 120.7 . . ?
N20 C038 N23 118.1(6) . . ?
N19 C038 N20 124.9(7) . . ?
N19 C038 N23 116.5(8) . . ?
C04Q N12 Fe2 117.4(6) . . ?
C02P C03F H03F 120.0 . . ?
C02P C03F C023 120.0 . . ?
C023 C03F H03F 120.0 . . ?
C03F C02P C02X 120.9(5) . . ?
C03C C02P C02X 119.0(5) . . ?
C03C C02P C03F 120.0 . . ?
C02P C03C H03C 120.0 . . ?
C02P C03C N28 120.0 . . ?
N28 C03C H03C 120.0 . . ?
C03C N28 Fe4 124.9(2) . . ?
C01H N28 Fe4 115.1(2) . . ?
C01H N28 C03C 120.0 . . ?
N28 C01H C02A 114.2(3) . . ?
N28 C01H C023 120.0 . . ?
C023 C01H C02A 125.8(3) . . ?
C03F C023 H023 120.0 . . ?
C01H C023 C03F 120.0 . . ?
C01H C023 H023 120.0 . . ?
F01A C03J S007 115.0(8) . . ?
F01A C03J F01K 107.8(9) . . ?
F01A C03J F026 115.2(10) . . ?
F01K C03J S007 109.3(7) . . ?
F026 C03J S007 111.8(7) . . ?
F026 C03J F01K 95.9(8) . . ?
C01O C03L C035 120.1(8) . . ?
C01T C03L C01O 121.4(6) . . ?
C01T C03L C035 118.5(7) . . ?
C048 C03N H03N 120.0 . . ?
C048 C03N C02N 120.0 . . ?
C02N C03N H03N 120.0 . . ?
C03N C048 H048 120.0 . . ?
C03N C048 C04B 120.0 . . ?
C04B C048 H048 120.0 . . ?
C048 C04B H04B 120.0 . . ?
N26 C04B C048 120.0 . . ?
N26 C04B H04B 120.0 . . ?
C04B N26 Fe4 124.0(3) . 3_675 ?
C04B N26 C02K 120.0 . . ?
C02K N26 Fe4 115.9(3) . 3_675 ?
N26 C02K C01X 111.8(4) . . ?
N26 C02K C02N 120.0 . . ?
C02N C02K C01X 128.2(4) . . ?
C03N C02N H02N 120.0 . . ?
C02K C02N C03N 120.0 . . ?
C02K C02N H02N 120.0 . . ?
N18 C03P H03P 118.9 . . ?
N18 C03P C02L 122.2(8) . . ?
C02L C03P H03P 118.9 . . ?
C02O C03T H03T 120.0 . . ?
C02O C03T C047 120.0 . . ?
C047 C03T H03T 120.0 . . ?
C03T C02O H02O 120.0 . . ?
C01G C02O C03T 120.0 . . ?
C01G C02O H02O 120.0 . . ?
C02O C01G Fe4 122.6(3) . . ?
C02O C01G C02E 120.0 . . ?
C02E C01G Fe4 116.8(3) . . ?
C01Y C02E C01G 112.1(4) . . ?
C01Y C02E C03G 127.6(4) . . ?
C01G C02E C03G 120.0 . . ?
C02E C03G H03G 120.0 . . ?
C02E C03G C047 120.0 . . ?
C047 C03G H03G 120.0 . . ?
C03T C047 H047 120.0 . . ?
C03G C047 C03T 120.0 . . ?
C03G C047 H047 120.0 . . ?
C04D C03V H03V 120.0 . . ?
C04D C03V C043 120.0 . . ?
C043 C03V H03V 120.0 . . ?
C03V C04D H04D 120.0 . . ?
C03V C04D C045 120.0 . . ?
C045 C04D H04D 120.0 . . ?
C04D C045 H045 120.0 . . ?
C04D C045 C029 120.0 . . ?
C029 C045 H045 120.0 . . ?
C00V C029 C045 125.2(4) . . ?
C00V C029 N10 114.6(4) . . ?
N10 C029 C045 120.0 . . ?
C029 N10 Fe2 114.1(3) . 2_665 ?
C029 N10 C043 120.0 . . ?
C043 N10 Fe2 125.7(3) . 2_665 ?
C03V C043 H043 120.0 . . ?
N10 C043 C03V 120.0 . . ?
N10 C043 H043 120.0 . . ?
C039 C03W H03W 120.0 . . ?
C039 C03W C02L 120.0 . . ?
C02L C03W H03W 120.0 . . ?
C03W C039 H039 120.0 . . ?
C03W C039 C02R 120.0 . . ?
C02R C039 H039 120.0 . . ?
C025 C02R C039 126.4(3) . . ?
C025 C02R N17 113.6(3) . . ?
N17 C02R C039 120.0 . . ?
C02R N17 Fe3 114.7(2) . . ?
C02R N17 C02T 120.0 . . ?
C02T N17 Fe3 124.6(2) . . ?
N17 C02T H02T 120.0 . . ?
N17 C02T C02L 120.0 . . ?
C02L C02T H02T 120.0 . . ?
C03W C02L C03P 123.7(5) . . ?
C02T C02L C03P 116.3(5) . . ?
C02T C02L C03W 120.0 . . ?
C04E C04A H04A 120.0 . . ?
C04E C04A C01N 120.0 . . ?
C01N C04A H04A 120.0 . . ?
C04A C04E H04E 120.0 . . ?
C03B C04E C04A 120.0 . . ?
C03B C04E H04E 120.0 . . ?
C04E C03B N13 120.0 . . ?
C04E C03B C04Q 124.8(6) . . ?
N13 C03B C04Q 114.5(5) . . ?
C03B N13 Fe2 114.0(3) . . ?
C013 N13 Fe2 125.7(3) . . ?
C013 N13 C03B 120.0 . . ?
N13 C013 H013 120.0 . . ?
N13 C013 C01N 120.0 . . ?
C01N C013 H013 120.0 . . ?
C04A C01N C7 125.8(4) . . ?
C013 C01N C7 114.2(4) . . ?
C013 C01N C04A 120.0 . . ?
F02D C04F S006 117.4(8) . . ?
F02D C04F F03K 118.8(8) . . ?
F02D C04F F03Q 97.4(9) . . ?
F03K C04F S006 119.8(8) . . ?
F03K C04F F03Q 89.1(11) . . ?
F03Q C04F S006 103.5(7) . . ?
N12 C04Q C03B 112.5(9) . . ?
N12 C04Q H04Q 123.8 . . ?
C03B C04Q H04Q 123.8 . . ?
F032 C04R S008 107.4(17) . . ?
F041 C04R S008 113.3(9) . . ?
F041 C04R F032 109.1(16) . . ?
F04K C04R S008 124.2(14) . . ?
F04K C04R F032 93.5(12) . . ?
F04K C04R F041 107(2) . . ?
N32 C8 N32 119.97(6) 2_765 3_675 ?
N32 C8 N32 119.97(6) . 3_675 ?
N32 C8 N32 119.97(6) . 2_765 ?
C8 N32 N31 117.6(5) . . ?
O9 S2 O11 108.0(7) . . ?
O9 S2 O15 130.8(8) . . ?
O9 S2 C30 105.8(7) . . ?
O11 S2 C30 101.4(8) . . ?
O15 S2 O11 110.0(6) . . ?
O15 S2 C30 96.1(8) . . ?
F1 C30 S2 114.1(11) . . ?
F1 C30 F3 115.0(11) . . ?
F3 C30 S2 99.5(8) . . ?
F2 C30 S2 102.0(9) . . ?
F2 C30 F1 115.7(14) . . ?
F2 C30 F3 108.6(12) . . ?
C04C C9 H9 120.0 . . ?
C02B C9 H9 120.0 . . ?
C02B C9 C04C 120.0 . . ?
C9 C04C H04C 120.0 . . ?
C042 C04C C9 120.0 . . ?
C042 C04C H04C 120.0 . . ?
C04C C042 H042 120.0 . . ?
C29 C042 C04C 120.0 . . ?
C29 C042 H042 120.0 . . ?
C042 C29 H29 120.0 . . ?
C042 C29 C03Y 120.0 . . ?
C03Y C29 H29 120.0 . . ?
C29 C03Y C01Q 126.2(5) . . ?
C29 C03Y C02B 120.0 . . ?
C02B C03Y C01Q 113.8(5) . . ?
C9 C02B Fe2 125.6(3) . . ?
C03Y C02B Fe2 114.0(3) . . ?
C03Y C02B C9 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C2 C1 -177.9(4) . . . . ?
Fe3 N16 C025 C02Q -174.2(3) . . . . ?
Fe3 N16 C025 C02R 1.8(5) . . . . ?
Fe3 N17 C02T C02L -170.6(4) . . . . ?
Fe4 N25 C01X C022 174.4(6) 3_675 . . . ?
Fe4 N25 C01X C02K -3.5(8) 3_675 . . . ?
Fe4 N25 C01Z C020 -173.3(6) 3_675 . . . ?
Fe4 N27 C027 C03D -178.7(4) . . . . ?
Fe4 N30 C02U C036 177.1(4) . . . . ?
Fe4 N28 C01H C02A -2.9(4) . . . . ?
Fe4 N28 C01H C023 178.3(3) . . . . ?
Fe4 N26 C02K C01X 4.1(5) 3_675 . . . ?
Fe4 N26 C02K C02N -176.4(4) 3_675 . . . ?
Fe4 C01G C02E C01Y 3.2(4) . . . . ?
Fe4 C01G C02E C03G -171.5(4) . . . . ?
Fe2 N11 C01Q C037 167.4(6) . . . . ?
Fe2 N11 C01Q C03Y -18.0(7) . . . . ?
Fe2 N11 C01T C03L -162.7(6) . . . . ?
Fe2 N9 C00V C02G 178.3(3) 2_665 . . . ?
Fe2 N9 C00V C029 -7.8(5) 2_665 . . . ?
Fe2 N12 C04Q C03B 8.7(13) . . . . ?
Fe2 N10 C043 C03V 175.8(5) 2_665 . . . ?
Fe2 N13 C013 C01N -173.7(4) . . . . ?
N24 N23 C038 N20 -179.4(7) . . . . ?
N24 N23 C038 N19 8.1(11) . . . . ?
N24 C01D C020 C01V 11.1(11) . . . . ?
N24 C01D C020 C01Z -162.2(7) . . . . ?
N22 N20 C038 N23 5.3(11) . . . . ?
N22 N20 C038 N19 177.1(8) . . . . ?
N31 C02X C02P C03F 20.2(11) . . . . ?
N31 C02X C02P C03C -156.7(7) . . . . ?
O00E S007 C03J F01A -63.0(9) . . . . ?
O00E S007 C03J F01K 175.7(6) . . . . ?
O00E S007 C03J F026 70.8(9) . . . . ?
N20 N22 C02C C03D 174.6(7) . . . . ?
N6 N5 C031 N7 -1.3(11) . . . . ?
N6 N5 C031 N4 178.4(7) . . . . ?
N6 C035 C03L C01O 11.4(12) . . . . ?
N6 C035 C03L C01T -165.9(8) . . . . ?
N25 C01X C022 C01V -1.8(13) . . . . ?
N25 C01X C02K N26 -0.4(8) . . . . ?
N25 C01X C02K C02N -179.8(5) . . . . ?
N25 C01Z C020 C01D 175.1(7) . . . . ?
N25 C01Z C020 C01V 1.3(11) . . . . ?
N15 N14 C7 C01N 177.3(5) . . . . ?
O00N S007 C03J F01A 172.9(8) . . . . ?
O00N S007 C03J F01K 51.6(7) . . . . ?
O00N S007 C03J F026 -53.3(9) . . . . ?
N8 N7 C031 N5 -174.6(7) . . . . ?
N8 N7 C031 N4 5.7(10) . . . . ?
N8 C01S C03M C02H 15.9(9) . . . . ?
N8 C01S C03M C034 -160.8(6) . . . . ?
N11 C01Q C037 C01O -9.1(12) . . . . ?
N11 C01Q C03Y C29 -172.7(5) . . . . ?
N11 C01Q C03Y C02B 7.3(7) . . . . ?
N11 C01T C03L C01O 4.2(11) . . . . ?
N11 C01T C03L C035 -178.5(7) . . . . ?
N5 N6 C035 C03L 176.0(7) . . . . ?
O00T S006 C04F F02D -29.1(11) . . . . ?
O00T S006 C04F F03K 173.7(11) . . . . ?
O00T S006 C04F F03Q 76.8(8) . . . . ?
N7 N8 C01S C03M 178.6(6) . . . . ?
N14 N15 C01C N15 5.0(12) . . . 3_565 ?
N14 N15 C01C N15 -171.3(6) . . . 2_665 ?
N14 C7 C01N C04A 19.8(9) . . . . ?
N14 C7 C01N C013 -161.2(5) . . . . ?
N23 N24 C01D C020 -176.6(6) . . . . ?
N4 N3 C02F C01E 179.5(6) . . . . ?
N3 N4 C031 N5 1.0(11) . . . . ?
N3 N4 C031 N7 -179.3(6) . . . . ?
O014 S006 C04F F02D -168.6(9) . . . . ?
O014 S006 C04F F03K 34.1(13) . . . . ?
O014 S006 C04F F03Q -62.7(8) . . . . ?
N19 N18 C03P C02L 175.6(7) . . . . ?
C01C N15 N14 C7 -161.8(7) . . . . ?
C01D N24 N23 C038 -164.6(7) . . . . ?
N18 N19 C038 N20 8.9(12) . . . . ?
N18 N19 C038 N23 -179.2(7) . . . . ?
N18 C03P C02L C03W 9.4(10) . . . . ?
N18 C03P C02L C02T -168.6(6) . . . . ?
C01J C6 C02J C01E 0.0 . . . . ?
C01J C5 N1 Fe1 -6.9(4) . . . . ?
C01J C5 N1 C2 175.0(5) . . . . ?
C6 C01J N2 Fe1 171.4(3) . . . . ?
C6 C01J N2 C01P 0.0 . . . . ?
C6 C01J C5 C4 1.5(6) . . . . ?
C6 C01J C5 N1 -173.1(3) . . . . ?
C6 C02J C01E C01P 0.0 . . . . ?
C6 C02J C01E C02F 177.0(5) . . . . ?
C02J C01E C01P N2 0.0 . . . . ?
C02J C01E C02F N3 14.3(9) . . . . ?
C01E C01P N2 Fe1 -170.1(3) . . . . ?
C01E C01P N2 C01J 0.0 . . . . ?
C01P C01E C02F N3 -168.6(5) . . . . ?
N2 C01J C6 C02J 0.0 . . . . ?
N2 C01J C5 C4 -169.9(3) . . . . ?
N2 C01J C5 N1 15.5(5) . . . . ?
C01Q N11 C01T C03L -1.8(10) . . . . ?
C01Q C03Y C02B Fe2 6.9(5) . . . . ?
C01Q C03Y C02B C9 180.0(5) . . . . ?
C1 C3 C4 C5 0.0 . . . . ?
C3 C1 C2 N1 0.0 . . . . ?
C3 C4 C5 C01J -174.2(5) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C4 C5 N1 Fe1 178.1(3) . . . . ?
C4 C5 N1 C2 0.0 . . . . ?
C5 C01J C6 C02J -171.0(5) . . . . ?
C5 C01J N2 Fe1 -16.9(4) . . . . ?
C5 C01J N2 C01P 171.7(4) . . . . ?
C5 N1 C2 C1 0.0 . . . . ?
C2 C1 C3 C4 0.0 . . . . ?
C01S N8 N7 C031 -160.0(7) . . . . ?
C01S C03M C034 N9 176.9(5) . . . . ?
C01T N11 C01Q C037 4.3(11) . . . . ?
C01T N11 C01Q C03Y 178.9(6) . . . . ?
C01W N16 C025 C02Q 0.0 . . . . ?
C01W N16 C025 C02R 176.0(5) . . . . ?
N16 C01W C02S C028 0.0 . . . . ?
N16 C025 C02Q C028 0.0 . . . . ?
N16 C025 C02R C039 -176.8(3) . . . . ?
N16 C025 C02R N17 6.1(5) . . . . ?
C025 C02Q C028 C02S 0.0 . . . . ?
C025 C02R N17 Fe3 -11.2(4) . . . . ?
C025 C02R N17 C02T 177.3(5) . . . . ?
C02Q C025 C02R C039 -1.0(6) . . . . ?
C02Q C025 C02R N17 -178.1(3) . . . . ?
C02Q C028 C02S C01W 0.0 . . . . ?
C02S C01W N16 Fe3 173.5(4) . . . . ?
C02S C01W N16 C025 0.0 . . . . ?
C01X N25 C01Z C020 -0.6(11) . . . . ?
C01X C02K C02N C03N 179.4(6) . . . . ?
C01Y N27 C027 C03D 0.0 . . . . ?
C01Y C02E C03G C047 -173.8(5) . . . . ?
N27 C01Y C03A C02Z 0.0 . . . . ?
N27 C01Y C02E C01G 1.0(5) . . . . ?
N27 C01Y C02E C03G 175.2(3) . . . . ?
N27 C027 C03D C02Z 0.0 . . . . ?
N27 C027 C03D C02C -179.1(6) . . . . ?
C027 C03D C02Z C03A 0.0 . . . . ?
C027 C03D C02C N22 -155.7(7) . . . . ?
C03D C02Z C03A C01Y 0.0 . . . . ?
C02Z C03D C02C N22 25.2(11) . . . . ?
C03A C01Y N27 Fe4 178.8(4) . . . . ?
C03A C01Y N27 C027 0.0 . . . . ?
C03A C01Y C02E C01G 177.2(3) . . . . ?
C03A C01Y C02E C03G -8.5(6) . . . . ?
C01Z N25 C01X C022 0.9(11) . . . . ?
C01Z N25 C01X C02K -177.0(6) . . . . ?
C020 C01V C022 C01X 2.5(13) . . . . ?
C022 C01V C020 C01D -175.7(8) . . . . ?
C022 C01V C020 C01Z -2.3(12) . . . . ?
C022 C01X C02K N26 -178.3(6) . . . . ?
C022 C01X C02K C02N 2.2(10) . . . . ?
C02C N22 N20 C038 -165.7(8) . . . . ?
C02C C03D C02Z C03A 179.1(7) . . . . ?
C02F C01E C01P N2 -177.3(5) . . . . ?
C02H C03M C034 N9 0.0 . . . . ?
C03M C02H C02G C00V 0.0 . . . . ?
C03M C034 N9 Fe2 -178.1(4) . . . 2_665 ?
C03M C034 N9 C00V 0.0 . . . . ?
C034 N9 C00V C02G 0.0 . . . . ?
C034 N9 C00V C029 173.9(5) . . . . ?
N9 C00V C02G C02H 0.0 . . . . ?
N9 C00V C029 C045 -179.7(4) . . . . ?
N9 C00V C029 N10 6.4(6) . . . . ?
C00V C029 N10 Fe2 -2.0(5) . . . 2_665 ?
C00V C029 N10 C043 174.3(6) . . . . ?
C02G C02H C03M C01S -176.6(6) . . . . ?
C02G C02H C03M C034 0.0 . . . . ?
C02G C00V C029 C045 -6.0(7) . . . . ?
C02G C00V C029 N10 180.0(3) . . . . ?
O02M S007 C03J F01A 57.0(10) . . . . ?
O02M S007 C03J F01K -64.3(6) . . . . ?
O02M S007 C03J F026 -169.2(8) . . . . ?
C02X N31 N32 C8 -162.1(9) . . . . ?
C02X C02P C03C N28 176.9(6) . . . . ?
C031 N4 N3 C02F -161.0(7) . . . . ?
O033 S008 C04R F032 -63.7(10) . . . . ?
O033 S008 C04R F041 57(2) . . . . ?
O033 S008 C04R F04K -171(2) . . . . ?
C035 N6 N5 C031 -165.8(8) . . . . ?
C036 C03R C02V C02A 0.0 . . . . ?
C03R C036 C02U N30 0.0 . . . . ?
C03R C02V C02A N30 0.0 . . . . ?
C03R C02V C02A C01H 175.2(6) . . . . ?
C02V C02A N30 Fe4 -177.3(4) . . . . ?
C02V C02A N30 C02U 0.0 . . . . ?
C02V C02A C01H N28 -178.0(3) . . . . ?
C02V C02A C01H C023 0.8(6) . . . . ?
C02A N30 C02U C036 0.0 . . . . ?
C02A C01H C023 C03F -178.7(5) . . . . ?
N30 C02A C01H N28 -2.5(5) . . . . ?
N30 C02A C01H C023 176.2(3) . . . . ?
C02U C036 C03R C02V 0.0 . . . . ?
C037 C01O C03L C01T -8.6(12) . . . . ?
C037 C01O C03L C035 174.1(8) . . . . ?
C037 C01Q C03Y C29 2.0(9) . . . . ?
C037 C01Q C03Y C02B -178.0(6) . . . . ?
C038 N19 N18 C03P -164.8(8) . . . . ?
C03F C02P C03C N28 0.0 . . . . ?
C02P C03F C023 C01H 0.0 . . . . ?
C02P C03C N28 Fe4 -178.1(4) . . . . ?
C02P C03C N28 C01H 0.0 . . . . ?
C03C N28 C01H C023 0.0 . . . . ?
N28 C01H C023 C03F 0.0 . . . . ?
C01H C02A N30 Fe4 6.9(4) . . . . ?
C01H C02A N30 C02U -175.8(5) . . . . ?
C023 C03F C02P C02X -176.9(6) . . . . ?
C023 C03F C02P C03C 0.0 . . . . ?
O03I S008 C04R F032 176.1(8) . . . . ?
O03I S008 C04R F041 -63.3(18) . . . . ?
O03I S008 C04R F04K 69(2) . . . . ?
C03L C01O C037 C01Q 10.6(11) . . . . ?
C03N C048 C04B N26 0.0 . . . . ?
C048 C03N C02N C02K 0.0 . . . . ?
C048 C04B N26 Fe4 176.1(4) . . . 3_675 ?
C048 C04B N26 C02K 0.0 . . . . ?
C04B N26 C02K C01X -179.5(5) . . . . ?
C04B N26 C02K C02N 0.0 . . . . ?
N26 C02K C02N C03N 0.0 . . . . ?
C02K C01X C022 C01V 175.9(7) . . . . ?
C02N C03N C048 C04B 0.0 . . . . ?
C03T C02O C01G Fe4 171.0(4) . . . . ?
C03T C02O C01G C02E 0.0 . . . . ?
C02O C03T C047 C03G 0.0 . . . . ?
C02O C01G C02E C01Y 174.7(5) . . . . ?
C02O C01G C02E C03G 0.0 . . . . ?
C01G C02E C03G C047 0.0 . . . . ?
C02E C01Y N27 Fe4 -4.8(4) . . . . ?
C02E C01Y N27 C027 176.4(5) . . . . ?
C02E C01Y C03A C02Z -176.1(5) . . . . ?
C02E C03G C047 C03T 0.0 . . . . ?
C047 C03T C02O C01G 0.0 . . . . ?
C03V C04D C045 C029 0.0 . . . . ?
C04D C03V C043 N10 0.0 . . . . ?
C04D C045 C029 C00V -173.7(6) . . . . ?
C04D C045 C029 N10 0.0 . . . . ?
C045 C029 N10 Fe2 -176.3(4) . . . 2_665 ?
C045 C029 N10 C043 0.0 . . . . ?
C029 C00V C02G C02H -173.4(6) . . . . ?
C029 N10 C043 C03V 0.0 . . . . ?
C043 C03V C04D C045 0.0 . . . . ?
C03W C039 C02R C025 -177.0(5) . . . . ?
C03W C039 C02R N17 0.0 . . . . ?
C039 C03W C02L C03P -177.9(6) . . . . ?
C039 C03W C02L C02T 0.0 . . . . ?
C039 C02R N17 Fe3 171.5(3) . . . . ?
C039 C02R N17 C02T 0.0 . . . . ?
C02R C025 C02Q C028 -175.6(5) . . . . ?
C02R N17 C02T C02L 0.0 . . . . ?
N17 C02T C02L C03P 178.1(6) . . . . ?
N17 C02T C02L C03W 0.0 . . . . ?
C02L C03W C039 C02R 0.0 . . . . ?
O03X S006 C04F F02D 84.5(10) . . . . ?
O03X S006 C04F F03K -72.7(12) . . . . ?
O03X S006 C04F F03Q -169.6(7) . . . . ?
O040 S008 C04R F032 59.6(12) . . . . ?
O040 S008 C04R F041 -179.8(17) . . . . ?
O040 S008 C04R F04K -47(2) . . . . ?
C04A C04E C03B N13 0.0 . . . . ?
C04A C04E C03B C04Q 169.9(8) . . . . ?
C04E C04A C01N C013 0.0 . . . . ?
C04E C03B N13 Fe2 174.4(4) . . . . ?
C04E C03B N13 C013 0.0 . . . . ?
C04E C03B C04Q N12 -178.1(6) . . . . ?
C03B N13 C013 C01N 0.0 . . . . ?
N13 C03B C04Q N12 -7.8(12) . . . . ?
N13 C013 C01N C04A 0.0 . . . . ?
C01N C04A C04E C03B 0.0 . . . . ?
C04Q C03B N13 Fe2 3.5(7) . . . . ?
C04Q C03B N13 C013 -170.9(8) . . . . ?
N32 C8 N32 N31 -2.9(15) 2_765 . . . ?
O9 S2 C30 F1 47.9(15) . . . . ?
O9 S2 C30 F3 -75.1(9) . . . . ?
O9 S2 C30 F2 173.5(10) . . . . ?
O11 S2 C30 F1 -64.7(14) . . . . ?
O11 S2 C30 F3 172.3(8) . . . . ?
O11 S2 C30 F2 60.9(11) . . . . ?
O15 S2 C30 F1 -176.6(13) . . . . ?
O15 S2 C30 F3 60.4(9) . . . . ?
O15 S2 C30 F2 -51.0(11) . . . . ?
C9 C04C C042 C29 0.0 . . . . ?
C04C C9 C02B Fe2 172.3(4) . . . . ?
C04C C9 C02B C03Y 0.0 . . . . ?
C04C C042 C29 C03Y 0.0 . . . . ?
C042 C29 C03Y C01Q 180.0(6) . . . . ?
C042 C29 C03Y C02B 0.0 . . . . ?
C29 C03Y C02B Fe2 -173.1(4) . . . . ?
C29 C03Y C02B C9 0.0 . . . . ?
C03Y C01Q C037 C01O 176.8(7) . . . . ?
C02B C9 C04C C042 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 5511 electrons were 
found in a volume of 27456Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.383[CH3CN], 0.108[CH3OH] per Asymmetric Unit 
which account for 5847 electrons 
per unit cell.
;
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 -0.324 -0.825 0.000 7068.3 1505.2 '72 CH3CN'
2 0.000 0.000 0.138 8.1 0.0 ?
3 -0.601 -0.480 0.333 7068.3 1505.2 '72 CH3CN'
4 0.000 0.000 0.500 2083.5 332.5 '20.28 CH3OH'
5 -0.843 -0.116 0.667 7068.3 1505.2 '72 CH3CN'
6 0.000 0.000 0.863 8.1 0.0 ?
7 0.333 0.667 0.167 2083.5 332.5 '20.28 CH3OH'
8 -0.333 0.333 0.833 2083.5 332.5 '20.28 CH3OH'
9 0.333 0.667 0.529 8.1 0.0 ?
10 0.333 0.667 0.804 8.1 0.0 ?
11 0.667 0.333 0.196 8.1 0.0 ?
12 0.667 0.333 0.471 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(2)
2 0.52(2)

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2404614'
loop_
_audit_author_name
_audit_author_address
'Ziang Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        Fe(bpy)3
_chemical_formula_moiety         'C30 H24 Fe N6, 2(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C33 H28 F6 Fe N6 O7 S2'
_chemical_formula_weight         854.594
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe 0.34785 0.84958 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   23.464(2)
_cell_length_b                   13.6408(12)
_cell_length_c                   23.002(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.909(3)
_cell_angle_gamma                90
_cell_volume                     7146.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8893.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             3495.704
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85189
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -30
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5984
_reflns_number_total             8198
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.8038
_refine_diff_density_min         -0.6237
_refine_diff_density_rms         0.1095
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             9.1466
_refine_ls_goodness_of_fit_ref   1.0685
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.0685
_refine_ls_shift/su_max          0.0034
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+14.4146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1104
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c)
2.c Idealised tetrahedral OH refined as rotating group:
 O32(H32)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Fe1 Fe 0.319914(15) 0.40632(2) 0.198699(15) 0.02029(10) Uani 1.000000 .
S1 S 0.48027(3) 0.09509(5) 0.65458(3) 0.02824(15) Uani 1.000000 .
S2 S 0.35143(3) 0.42330(5) 0.45082(3) 0.03307(17) Uani 1.000000 .
F1 F 0.44874(11) 0.06911(18) 0.53841(9) 0.0752(7) Uani 1.000000 .
F2 F 0.54006(11) 0.03564(18) 0.57898(10) 0.0784(7) Uani 1.000000 .
F3 F 0.51067(9) 0.18333(16) 0.56556(10) 0.0684(6) Uani 1.000000 .
F4 F 0.42559(11) 0.39389(16) 0.55423(10) 0.0840(8) Uani 1.000000 .
F5 F 0.44899(12) 0.3263(2) 0.48009(13) 0.1086(11) Uani 1.000000 .
F6 F 0.38259(11) 0.26659(15) 0.51580(10) 0.0739(7) Uani 1.000000 .
O1 O 0.53505(9) 0.12799(17) 0.69157(10) 0.0485(6) Uani 1.000000 .
O2 O 0.43285(10) 0.16243(18) 0.64911(11) 0.0579(7) Uani 1.000000 .
O3 O 0.46667(11) -0.00467(14) 0.66356(10) 0.0524(6) Uani 1.000000 .
O4 O 0.30983(12) 0.4455(3) 0.48489(13) 0.0936(11) Uani 1.000000 .
O5 O 0.38294(12) 0.50604(17) 0.43940(12) 0.0648(7) Uani 1.000000 .
O6 O 0.33132(17) 0.35954(19) 0.40271(11) 0.1010(13) Uani 1.000000 .
N1 N 0.37206(9) 0.35887(14) 0.14945(9) 0.0223(4) Uani 1.000000 .
N2 N 0.34790(9) 0.28620(15) 0.24350(9) 0.0227(4) Uani 1.000000 .
N3 N 0.38369(9) 0.48730(15) 0.24625(9) 0.0259(5) Uani 1.000000 .
N4 N 0.30050(9) 0.52976(14) 0.15450(9) 0.0237(5) Uani 1.000000 .
N5 N 0.26498(9) 0.44217(14) 0.24792(9) 0.0215(4) Uani 1.000000 .
N6 N 0.25059(9) 0.33460(14) 0.15321(9) 0.0212(4) Uani 1.000000 .
C1 C 0.40224(11) 0.27547(17) 0.16944(11) 0.0228(5) Uani 1.000000 .
C2 C 0.38898(11) 0.23484(17) 0.22364(11) 0.0234(5) Uani 1.000000 .
C3 C 0.41578(12) 0.15197(18) 0.25307(12) 0.0294(6) Uani 1.000000 .
H3 H 0.44427(12) 0.11707(18) 0.23811(12) 0.0353(7) Uiso 1.000000 R
C4 C 0.40043(13) 0.1210(2) 0.30447(13) 0.0346(7) Uani 1.000000 .
H4 H 0.41873(13) 0.0652(2) 0.32578(13) 0.0415(8) Uiso 1.000000 R
C5 C 0.35848(13) 0.1719(2) 0.32413(13) 0.0365(7) Uani 1.000000 .
H5 H 0.34718(13) 0.1515(2) 0.35924(13) 0.0439(8) Uiso 1.000000 R
C6 C 0.33266(12) 0.2530(2) 0.29268(12) 0.0300(6) Uani 1.000000 .
H6 H 0.30293(12) 0.2867(2) 0.30634(12) 0.0361(7) Uiso 1.000000 R
C7 C 0.44020(12) 0.23277(19) 0.13909(12) 0.0312(6) Uani 1.000000 .
H7 H 0.46054(12) 0.17421(19) 0.15379(12) 0.0375(7) Uiso 1.000000 R
C8 C 0.44829(13) 0.2758(2) 0.08731(13) 0.0366(7) Uani 1.000000 .
H8 H 0.47426(13) 0.2474(2) 0.06610(13) 0.0440(8) Uiso 1.000000 R
C9 C 0.41814(13) 0.3607(2) 0.06686(12) 0.0328(6) Uani 1.000000 .
H9 H 0.42307(13) 0.3916(2) 0.03140(12) 0.0393(8) Uiso 1.000000 R
C10 C 0.38059(12) 0.39997(19) 0.09881(11) 0.0270(6) Uani 1.000000 .
H10 H 0.35990(12) 0.45841(19) 0.08449(11) 0.0324(7) Uiso 1.000000 R
C11 C 0.42384(12) 0.4609(2) 0.29595(12) 0.0334(6) Uani 1.000000 .
H11 H 0.42406(12) 0.3950(2) 0.30942(12) 0.0401(8) Uiso 1.000000 R
C12 C 0.46482(13) 0.5255(2) 0.32830(14) 0.0411(7) Uani 1.000000 .
H12 H 0.49221(13) 0.5043(2) 0.36351(14) 0.0493(9) Uiso 1.000000 R
C13 C 0.46553(13) 0.6207(2) 0.30901(15) 0.0419(8) Uani 1.000000 .
H13 H 0.49334(13) 0.6662(2) 0.33066(15) 0.0502(9) Uiso 1.000000 R
C14 C 0.42524(13) 0.6492(2) 0.25774(14) 0.0368(7) Uani 1.000000 .
H14 H 0.42547(13) 0.7144(2) 0.24330(14) 0.0442(8) Uiso 1.000000 R
C15 C 0.38438(12) 0.58215(18) 0.22735(12) 0.0278(6) Uani 1.000000 .
C16 C 0.33687(12) 0.60577(18) 0.17491(12) 0.0281(6) Uani 1.000000 .
C17 C 0.32839(14) 0.6980(2) 0.14853(14) 0.0386(7) Uani 1.000000 .
H17 H 0.35506(14) 0.7498(2) 0.16313(14) 0.0463(8) Uiso 1.000000 R
C18 C 0.28074(15) 0.7134(2) 0.10083(14) 0.0410(7) Uani 1.000000 .
H18 H 0.27381(15) 0.7762(2) 0.08265(14) 0.0492(9) Uiso 1.000000 R
C19 C 0.24360(14) 0.6368(2) 0.08013(13) 0.0365(7) Uani 1.000000 .
H19 H 0.21064(14) 0.6457(2) 0.04729(13) 0.0437(8) Uiso 1.000000 R
C20 C 0.25473(12) 0.54646(19) 0.10764(12) 0.0295(6) Uani 1.000000 .
H20 H 0.22890(12) 0.49370(19) 0.09280(12) 0.0354(7) Uiso 1.000000 R
C21 C 0.27507(12) 0.50161(19) 0.29606(11) 0.0275(6) Uani 1.000000 .
H21 H 0.31254(12) 0.53167(19) 0.30858(11) 0.0330(7) Uiso 1.000000 R
C22 C 0.23364(12) 0.52092(19) 0.32804(12) 0.0299(6) Uani 1.000000 .
H22 H 0.24259(12) 0.56368(19) 0.36161(12) 0.0358(7) Uiso 1.000000 R
C23 C 0.17937(12) 0.4778(2) 0.31093(12) 0.0310(6) Uani 1.000000 .
H23 H 0.15053(12) 0.4889(2) 0.33296(12) 0.0372(7) Uiso 1.000000 R
C24 C 0.16746(12) 0.41774(19) 0.26087(12) 0.0284(6) Uani 1.000000 .
H24 H 0.12994(12) 0.38810(19) 0.24763(12) 0.0341(7) Uiso 1.000000 R
C25 C 0.21070(11) 0.40131(17) 0.23035(10) 0.0219(5) Uani 1.000000 .
C26 C 0.20259(11) 0.33941(17) 0.17658(11) 0.0229(5) Uani 1.000000 .
C27 C 0.15106(12) 0.29042(19) 0.15095(13) 0.0316(6) Uani 1.000000 .
H27 H 0.11810(12) 0.29539(19) 0.16801(13) 0.0379(7) Uiso 1.000000 R
C28 C 0.14793(12) 0.2341(2) 0.10026(13) 0.0351(7) Uani 1.000000 .
H28 H 0.11308(12) 0.1992(2) 0.08240(13) 0.0421(8) Uiso 1.000000 R
C29 C 0.19607(12) 0.22952(19) 0.07617(12) 0.0306(6) Uani 1.000000 .
H29 H 0.19469(12) 0.19214(19) 0.04101(12) 0.0367(7) Uiso 1.000000 R
C30 C 0.24637(11) 0.27966(18) 0.10350(11) 0.0256(5) Uani 1.000000 .
H30 H 0.27950(11) 0.27539(18) 0.08666(11) 0.0307(7) Uiso 1.000000 R
C31 C 0.49522(14) 0.0942(3) 0.58052(14) 0.0450(8) Uani 1.000000 .
O32 O 0.22401(12) 0.58599(18) 0.48000(13) 0.0649(7) Uani 1.000000 .
H32 H 0.24742(14) 0.5385(2) 0.484(2) 0.0973(11) Uiso 1.000000 GR
C33 C 0.16650(17) 0.5510(3) 0.46744(17) 0.0674(11) Uani 1.000000 .
H33a H 0.1511(5) 0.5566(19) 0.5033(4) 0.1011(17) Uiso 1.000000 GR
H33b H 0.1421(3) 0.5896(13) 0.4349(9) 0.1011(17) Uiso 1.000000 GR
H33c H 0.1660(2) 0.4820(7) 0.4553(12) 0.1011(17) Uiso 1.000000 GR
C34 C 0.40520(14) 0.3499(2) 0.50267(14) 0.0398(7) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.966(2) . ?
Fe1 N2 1.963(2) . ?
Fe1 N3 1.967(2) . ?
Fe1 N4 1.963(2) . ?
Fe1 N5 1.971(2) . ?
Fe1 N6 1.970(2) . ?
S1 O1 1.432(2) . ?
S1 O2 1.425(2) . ?
S1 O3 1.424(2) . ?
S1 C31 1.820(3) . ?
S2 O4 1.423(3) . ?
S2 O5 1.408(2) . ?
S2 O6 1.397(2) . ?
S2 C34 1.815(3) . ?
F1 C31 1.318(4) . ?
F2 C31 1.329(4) . ?
F3 C31 1.337(4) . ?
F4 C34 1.312(3) . ?
F5 C34 1.299(4) . ?
F6 C34 1.320(4) . ?
N1 C1 1.360(3) . ?
N1 C10 1.350(3) . ?
N2 C2 1.357(3) . ?
N2 C6 1.344(3) . ?
N3 C11 1.344(3) . ?
N3 C15 1.366(3) . ?
N4 C16 1.353(3) . ?
N4 C20 1.345(3) . ?
N5 C21 1.347(3) . ?
N5 C25 1.360(3) . ?
N6 C26 1.361(3) . ?
N6 C30 1.351(3) . ?
C1 C2 1.464(3) . ?
C1 C7 1.385(4) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 C16 1.468(4) . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C26 1.472(3) . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
O32 H32 0.8400 . ?
O32 C33 1.395(4) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 81.47(8) . . ?
N3 Fe1 N1 90.55(8) . . ?
N3 Fe1 N2 93.61(8) . . ?
N4 Fe1 N1 94.76(8) . . ?
N4 Fe1 N2 174.06(9) . . ?
N4 Fe1 N3 81.79(9) . . ?
N5 Fe1 N1 175.02(8) . . ?
N5 Fe1 N2 95.04(8) . . ?
N5 Fe1 N3 93.23(8) . . ?
N5 Fe1 N4 88.99(8) . . ?
N6 Fe1 N1 94.55(8) . . ?
N6 Fe1 N2 89.63(8) . . ?
N6 Fe1 N3 174.32(8) . . ?
N6 Fe1 N4 95.26(8) . . ?
N6 Fe1 N5 81.83(8) . . ?
O2 S1 O1 114.87(15) . . ?
O3 S1 O1 114.43(15) . . ?
O3 S1 O2 115.56(16) . . ?
C31 S1 O1 102.16(14) . . ?
C31 S1 O2 104.10(15) . . ?
C31 S1 O3 103.30(15) . . ?
O5 S2 O4 113.1(2) . . ?
O6 S2 O4 115.0(2) . . ?
O6 S2 O5 116.34(19) . . ?
C34 S2 O4 102.47(15) . . ?
C34 S2 O5 104.55(15) . . ?
C34 S2 O6 103.09(16) . . ?
C1 N1 Fe1 115.21(16) . . ?
C10 N1 Fe1 127.02(17) . . ?
C10 N1 C1 117.8(2) . . ?
C2 N2 Fe1 115.42(16) . . ?
C6 N2 Fe1 126.88(18) . . ?
C6 N2 C2 117.6(2) . . ?
C11 N3 Fe1 127.32(18) . . ?
C15 N3 Fe1 114.86(17) . . ?
C15 N3 C11 117.7(2) . . ?
C16 N4 Fe1 115.40(17) . . ?
C20 N4 Fe1 126.96(17) . . ?
C20 N4 C16 117.6(2) . . ?
C21 N5 Fe1 127.72(18) . . ?
C25 N5 Fe1 115.01(16) . . ?
C25 N5 C21 117.3(2) . . ?
C26 N6 Fe1 114.98(16) . . ?
C30 N6 Fe1 127.48(17) . . ?
C30 N6 C26 117.5(2) . . ?
C2 C1 N1 113.9(2) . . ?
C7 C1 N1 121.8(2) . . ?
C7 C1 C2 124.3(2) . . ?
C1 C2 N2 113.9(2) . . ?
C3 C2 N2 122.1(2) . . ?
C3 C2 C1 124.0(2) . . ?
H3 C3 C2 120.47(16) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.47(16) . . ?
H4 C4 C3 120.54(16) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.54(16) . . ?
H5 C5 C4 120.19(16) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.19(17) . . ?
C5 C6 N2 122.6(3) . . ?
H6 C6 N2 118.68(15) . . ?
H6 C6 C5 118.68(17) . . ?
H7 C7 C1 120.20(15) . . ?
C8 C7 C1 119.6(2) . . ?
C8 C7 H7 120.20(16) . . ?
H8 C8 C7 120.48(16) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.48(17) . . ?
H9 C9 C8 120.53(17) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.53(16) . . ?
C9 C10 N1 122.9(2) . . ?
H10 C10 N1 118.57(14) . . ?
H10 C10 C9 118.57(16) . . ?
H11 C11 N3 118.62(15) . . ?
C12 C11 N3 122.8(3) . . ?
C12 C11 H11 118.62(18) . . ?
H12 C12 C11 120.33(18) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.33(18) . . ?
H13 C13 C12 120.54(18) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.54(17) . . ?
H14 C14 C13 120.18(17) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.18(17) . . ?
C14 C15 N3 121.6(3) . . ?
C16 C15 N3 113.9(2) . . ?
C16 C15 C14 124.5(2) . . ?
C15 C16 N4 114.1(2) . . ?
C17 C16 N4 122.0(3) . . ?
C17 C16 C15 123.9(3) . . ?
H17 C17 C16 120.38(18) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.38(17) . . ?
H18 C18 C17 120.49(17) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.49(17) . . ?
H19 C19 C18 120.44(17) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.44(18) . . ?
C19 C20 N4 123.0(3) . . ?
H20 C20 N4 118.50(14) . . ?
H20 C20 C19 118.50(18) . . ?
H21 C21 N5 118.42(15) . . ?
C22 C21 N5 123.2(2) . . ?
C22 C21 H21 118.42(16) . . ?
H22 C22 C21 120.32(16) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.32(16) . . ?
H23 C23 C22 120.66(16) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.66(16) . . ?
H24 C24 C23 120.29(16) . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.29(15) . . ?
C24 C25 N5 122.1(2) . . ?
C26 C25 N5 114.1(2) . . ?
C26 C25 C24 123.8(2) . . ?
C25 C26 N6 114.0(2) . . ?
C27 C26 N6 122.0(2) . . ?
C27 C26 C25 124.0(2) . . ?
H27 C27 C26 120.29(16) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.29(17) . . ?
H28 C28 C27 120.55(17) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.55(16) . . ?
H29 C29 C28 120.32(16) . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.32(16) . . ?
C29 C30 N6 122.8(2) . . ?
H30 C30 N6 118.59(14) . . ?
H30 C30 C29 118.59(16) . . ?
F1 C31 S1 112.2(2) . . ?
F2 C31 S1 111.2(2) . . ?
F2 C31 F1 110.2(3) . . ?
F3 C31 S1 111.1(2) . . ?
F3 C31 F1 106.0(3) . . ?
F3 C31 F2 105.9(3) . . ?
C33 O32 H32 109.5 . . ?
H33a C33 O32 109.5 . . ?
H33b C33 O32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 O32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
F4 C34 S2 112.8(2) . . ?
F5 C34 S2 111.5(2) . . ?
F5 C34 F4 108.9(3) . . ?
F6 C34 S2 111.8(2) . . ?
F6 C34 F4 105.4(3) . . ?
F6 C34 F5 106.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 1.47(17) . . . . ?
Fe1 N1 C1 C7 179.33(18) . . . . ?
Fe1 N1 C10 C9 -179.6(2) . . . . ?
Fe1 N2 C2 C1 -3.82(17) . . . . ?
Fe1 N2 C2 C3 175.66(17) . . . . ?
Fe1 N2 C6 C5 -174.3(2) . . . . ?
Fe1 N3 C11 C12 -175.9(2) . . . . ?
Fe1 N3 C15 C14 177.40(18) . . . . ?
Fe1 N3 C15 C16 0.25(18) . . . . ?
Fe1 N4 C16 C15 -0.62(18) . . . . ?
Fe1 N4 C16 C17 -179.40(19) . . . . ?
Fe1 N4 C20 C19 178.3(2) . . . . ?
Fe1 N5 C21 C22 -179.1(2) . . . . ?
Fe1 N5 C25 C24 178.79(17) . . . . ?
Fe1 N5 C25 C26 -1.42(17) . . . . ?
Fe1 N6 C26 C25 2.58(16) . . . . ?
Fe1 N6 C26 C27 -177.92(18) . . . . ?
Fe1 N6 C30 C29 177.7(2) . . . . ?
N1 C1 C2 N2 1.5(2) . . . . ?
N1 C1 C2 C3 -177.9(2) . . . . ?
N1 C1 C7 C8 0.5(3) . . . . ?
N1 C10 C9 C8 0.0(3) . . . . ?
N2 C2 C1 C7 -176.3(2) . . . . ?
N2 C2 C3 C4 -0.4(3) . . . . ?
N2 C6 C5 C4 -1.5(3) . . . . ?
N3 C11 C12 C13 -0.8(3) . . . . ?
N3 C15 C14 C13 -1.4(3) . . . . ?
N3 C15 C16 N4 0.2(2) . . . . ?
N3 C15 C16 C17 179.0(2) . . . . ?
N4 C16 C15 C14 -176.8(2) . . . . ?
N4 C16 C17 C18 1.4(3) . . . . ?
N4 C20 C19 C18 0.4(3) . . . . ?
N5 C21 C22 C23 0.4(3) . . . . ?
N5 C25 C24 C23 0.1(3) . . . . ?
N5 C25 C26 N6 -0.8(2) . . . . ?
N5 C25 C26 C27 179.8(2) . . . . ?
N6 C26 C25 C24 179.0(2) . . . . ?
N6 C26 C27 C28 0.4(3) . . . . ?
N6 C30 C29 C28 -0.6(3) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C1 C7 C8 C9 -0.1(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C11 C12 C13 C14 -0.0(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 175.4(2) . . . . ?
C14 C15 C16 C17 1.9(3) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C24 C25 C26 -179.6(2) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C28 179.9(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
