# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rf881_0m
_database_code_depnum_ccdc_archive 'CCDC 2026540'
loop_
_audit_author_name
_audit_author_address
'Vince Catalano'
;University of Nevada, Reno
United States of America
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H78 Fe2 N6 S2'
_chemical_formula_weight         951.01

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'
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'
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                   12.5051(3)
_cell_length_b                   12.9415(4)
_cell_length_c                   15.0445(4)
_cell_angle_alpha                89.9530(10)
_cell_angle_beta                 87.6360(10)
_cell_angle_gamma                80.6400(10)
_cell_volume                     2400.22(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      31.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63442
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.355
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15258
_reflns_number_gt                11924
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         15258
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.55865(2) 0.76454(2) 0.67026(2) 0.01127(5) Uani 1 1 d . . . . .
Fe2 Fe 0.66434(2) 0.79834(2) 0.81520(2) 0.01086(5) Uani 1 1 d . . . . .
S1 S 0.54911(3) 0.91332(3) 0.74431(2) 0.01356(8) Uani 1 1 d . . . . .
S2 S 0.67176(3) 0.65258(3) 0.74187(2) 0.01051(7) Uani 1 1 d . . . . .
N1 N 0.41103(10) 0.72500(10) 0.65422(8) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.58982(10) 0.78614(10) 0.53959(8) 0.0132(2) Uani 1 1 d . . . . .
N3 N 0.62261(10) 0.80279(9) 0.94630(7) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.80664(10) 0.84989(10) 0.83003(8) 0.0121(2) Uani 1 1 d . . . . .
N5 N 0.70446(10) 0.35572(10) 0.78541(8) 0.0135(2) Uani 1 1 d . . . . .
N6 N 0.86830(10) 0.40313(10) 0.66500(8) 0.0140(2) Uani 1 1 d . . . . .
H6A H 0.810399 0.432241 0.696531 0.017 Uiso 1 1 calc R U . . .
C1 C 0.35339(12) 0.76888(12) 0.58732(10) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.39693(13) 0.82393(13) 0.51726(10) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.344833 0.864715 0.481893 0.022 Uiso 1 1 calc R U . . .
C3 C 0.50557(13) 0.82755(12) 0.49195(9) 0.0153(3) Uani 1 1 d . . . . .
C4 C 0.23410(13) 0.76075(14) 0.58291(11) 0.0225(3) Uani 1 1 d . . . . .
H4A H 0.225624 0.686804 0.581780 0.034 Uiso 1 1 calc R U . . .
H4B H 0.205216 0.795086 0.528871 0.034 Uiso 1 1 calc R U . . .
H4C H 0.194385 0.795090 0.635234 0.034 Uiso 1 1 calc R U . . .
C5 C 0.52447(14) 0.88120(13) 0.40491(10) 0.0217(3) Uani 1 1 d . . . . .
H5A H 0.563554 0.939553 0.415338 0.033 Uiso 1 1 calc R U . . .
H5B H 0.454542 0.907899 0.379411 0.033 Uiso 1 1 calc R U . . .
H5C H 0.567573 0.830973 0.363492 0.033 Uiso 1 1 calc R U . . .
C6 C 0.64965(12) 0.88122(11) 0.99331(9) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.73089(13) 0.93908(12) 0.96539(9) 0.0149(3) Uani 1 1 d . . . . .
H7 H 0.733380 1.000342 0.999474 0.018 Uiso 1 1 calc R U . . .
C8 C 0.80906(12) 0.92012(11) 0.89469(9) 0.0137(3) Uani 1 1 d . . . . .
C9 C 0.59276(14) 0.91122(12) 1.08249(9) 0.0176(3) Uani 1 1 d . . . . .
H9A H 0.515097 0.933598 1.074347 0.026 Uiso 1 1 calc R U . . .
H9B H 0.623254 0.968777 1.108647 0.026 Uiso 1 1 calc R U . . .
H9C H 0.603087 0.850701 1.122244 0.026 Uiso 1 1 calc R U . . .
C10 C 0.90118(14) 0.98357(13) 0.89533(11) 0.0206(3) Uani 1 1 d . . . . .
H10A H 0.970201 0.936214 0.900593 0.031 Uiso 1 1 calc R U . . .
H10B H 0.889772 1.032291 0.945943 0.031 Uiso 1 1 calc R U . . .
H10C H 0.902953 1.023112 0.839851 0.031 Uiso 1 1 calc R U . . .
C11 C 0.73648(12) 0.25866(11) 0.75754(9) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.82359(12) 0.23229(12) 0.69359(10) 0.0156(3) Uani 1 1 d . . . . .
H12 H 0.841272 0.160402 0.677428 0.019 Uiso 1 1 calc R U . . .
C13 C 0.88603(12) 0.29952(12) 0.65188(9) 0.0140(3) Uani 1 1 d . . . . .
C14 C 0.68153(14) 0.16942(12) 0.79148(11) 0.0207(3) Uani 1 1 d . . . . .
H14A H 0.683469 0.166695 0.856501 0.031 Uiso 1 1 calc R U . . .
H14B H 0.719604 0.103186 0.766067 0.031 Uiso 1 1 calc R U . . .
H14C H 0.605974 0.180658 0.773823 0.031 Uiso 1 1 calc R U . . .
C15 C 0.97775(13) 0.25272(13) 0.58844(11) 0.0203(3) Uani 1 1 d . . . . .
H15A H 0.964100 0.280547 0.528642 0.030 Uiso 1 1 calc R U . . .
H15B H 0.982618 0.176379 0.587224 0.030 Uiso 1 1 calc R U . . .
H15C H 1.046077 0.270832 0.608274 0.030 Uiso 1 1 calc R U . . .
C17 C 0.35329(12) 0.66455(12) 0.71962(9) 0.0142(3) Uani 1 1 d . . . . .
H17A H 0.329706 0.605099 0.688761 0.017 Uiso 1 1 calc R U . . .
H17B H 0.287690 0.710288 0.744451 0.017 Uiso 1 1 calc R U . . .
C18 C 0.42465(11) 0.62331(11) 0.79458(9) 0.0117(3) Uani 1 1 d . . . . .
C19 C 0.43779(12) 0.69116(11) 0.86514(9) 0.0120(3) Uani 1 1 d . . . . .
C20 C 0.51757(12) 0.65929(11) 0.92676(9) 0.0118(3) Uani 1 1 d . . . . .
C21 C 0.57666(12) 0.55648(11) 0.92451(9) 0.0116(3) Uani 1 1 d . . . . .
C22 C 0.55740(12) 0.48733(11) 0.85702(9) 0.0112(3) Uani 1 1 d . . . . .
C23 C 0.48465(12) 0.52184(11) 0.79046(9) 0.0116(3) Uani 1 1 d . . . . .
C24 C 0.36473(12) 0.79724(12) 0.87298(10) 0.0157(3) Uani 1 1 d . . . . .
H24A H 0.350978 0.825898 0.812742 0.019 Uiso 1 1 calc R U . . .
H24B H 0.402029 0.846330 0.905750 0.019 Uiso 1 1 calc R U . . .
C25 C 0.25620(13) 0.78898(13) 0.92159(10) 0.0178(3) Uani 1 1 d . . . . .
H25A H 0.223385 0.733997 0.893700 0.027 Uiso 1 1 calc R U . . .
H25B H 0.207321 0.856068 0.917972 0.027 Uiso 1 1 calc R U . . .
H25C H 0.268560 0.771601 0.984138 0.027 Uiso 1 1 calc R U . . .
C26 C 0.54615(13) 0.74020(12) 0.99023(9) 0.0143(3) Uani 1 1 d . . . . .
H26A H 0.479248 0.787314 1.010752 0.017 Uiso 1 1 calc R U . . .
H26B H 0.579703 0.704704 1.042944 0.017 Uiso 1 1 calc R U . . .
C27 C 0.66372(12) 0.52209(12) 0.99077(9) 0.0149(3) Uani 1 1 d . . . . .
H27A H 0.662689 0.447962 1.006537 0.018 Uiso 1 1 calc R U . . .
H27B H 0.646720 0.564567 1.045760 0.018 Uiso 1 1 calc R U . . .
C28 C 0.77685(13) 0.53324(15) 0.95516(11) 0.0237(4) Uani 1 1 d . . . . .
H28A H 0.793470 0.492944 0.899787 0.036 Uiso 1 1 calc R U . . .
H28B H 0.830007 0.506730 0.999206 0.036 Uiso 1 1 calc R U . . .
H28C H 0.779974 0.607237 0.943553 0.036 Uiso 1 1 calc R U . . .
C29 C 0.61484(12) 0.37498(11) 0.85279(9) 0.0140(3) Uani 1 1 d . . . . .
H29A H 0.643689 0.355333 0.911832 0.017 Uiso 1 1 calc R U . . .
H29B H 0.561300 0.329004 0.839932 0.017 Uiso 1 1 calc R U . . .
C30 C 0.47160(13) 0.44997(12) 0.71361(10) 0.0181(3) Uani 1 1 d . . . . .
H30A H 0.539159 0.398820 0.704272 0.022 Uiso 1 1 calc R U . . .
H30B H 0.460307 0.491933 0.658750 0.022 Uiso 1 1 calc R U . . .
C31 C 0.37618(15) 0.39075(14) 0.72979(13) 0.0272(4) Uani 1 1 d . . . . .
H31A H 0.389553 0.345018 0.781463 0.041 Uiso 1 1 calc R U . . .
H31B H 0.368478 0.348329 0.677221 0.041 Uiso 1 1 calc R U . . .
H31C H 0.309425 0.441006 0.741043 0.041 Uiso 1 1 calc R U . . .
C32 C 0.69941(12) 0.77769(12) 0.49579(9) 0.0144(3) Uani 1 1 d . . . . .
H32A H 0.711752 0.847903 0.475917 0.017 Uiso 1 1 calc R U . . .
H32B H 0.703762 0.731982 0.442594 0.017 Uiso 1 1 calc R U . . .
C33 C 0.78644(12) 0.73324(12) 0.55822(9) 0.0125(3) Uani 1 1 d . . . . .
C34 C 0.82674(12) 0.62504(11) 0.55902(9) 0.0124(3) Uani 1 1 d . . . . .
C35 C 0.89620(12) 0.58458(11) 0.62609(9) 0.0120(3) Uani 1 1 d . . . . .
C36 C 0.91864(11) 0.64994(12) 0.69543(9) 0.0119(3) Uani 1 1 d . . . . .
C37 C 0.88317(12) 0.75838(11) 0.69117(9) 0.0120(3) Uani 1 1 d . . . . .
C38 C 0.81997(12) 0.80090(11) 0.62064(9) 0.0125(3) Uani 1 1 d . . . . .
C39 C 0.78942(13) 0.55154(12) 0.49180(10) 0.0166(3) Uani 1 1 d . . . . .
H39A H 0.844396 0.487328 0.485998 0.020 Uiso 1 1 calc R U . . .
H39B H 0.785119 0.586061 0.433018 0.020 Uiso 1 1 calc R U . . .
C40 C 0.67891(14) 0.52040(13) 0.51726(11) 0.0210(3) Uani 1 1 d . . . . .
H40A H 0.682973 0.484291 0.574601 0.032 Uiso 1 1 calc R U . . .
H40B H 0.659593 0.473637 0.471505 0.032 Uiso 1 1 calc R U . . .
H40C H 0.623612 0.583391 0.521926 0.032 Uiso 1 1 calc R U . . .
C41 C 0.94389(12) 0.46929(12) 0.62764(10) 0.0146(3) Uani 1 1 d . . . . .
H41A H 0.966354 0.445538 0.566150 0.017 Uiso 1 1 calc R U . . .
H41B H 1.009626 0.459944 0.663179 0.017 Uiso 1 1 calc R U . . .
C42 C 0.97390(12) 0.60215(12) 0.77712(10) 0.0156(3) Uani 1 1 d . . . . .
H42A H 0.957825 0.530183 0.784784 0.019 Uiso 1 1 calc R U . . .
H42B H 0.943213 0.643573 0.830172 0.019 Uiso 1 1 calc R U . . .
C43 C 1.09671(13) 0.59794(14) 0.77214(12) 0.0232(3) Uani 1 1 d . . . . .
H43A H 1.127617 0.558492 0.718987 0.035 Uiso 1 1 calc R U . . .
H43B H 1.127959 0.563329 0.825262 0.035 Uiso 1 1 calc R U . . .
H43C H 1.113390 0.669301 0.768959 0.035 Uiso 1 1 calc R U . . .
C44 C 0.90283(12) 0.82914(12) 0.76695(9) 0.0147(3) Uani 1 1 d . . . . .
H44A H 0.966707 0.795714 0.799222 0.018 Uiso 1 1 calc R U . . .
H44B H 0.918833 0.896308 0.742580 0.018 Uiso 1 1 calc R U . . .
C45 C 0.78804(13) 0.91903(12) 0.61223(10) 0.0155(3) Uani 1 1 d . . . . .
H45A H 0.783026 0.951685 0.672058 0.019 Uiso 1 1 calc R U . . .
H45B H 0.715751 0.935107 0.586317 0.019 Uiso 1 1 calc R U . . .
C46 C 0.87063(14) 0.96519(12) 0.55351(11) 0.0204(3) Uani 1 1 d . . . . .
H46A H 0.942671 0.947295 0.577993 0.031 Uiso 1 1 calc R U . . .
H46B H 0.850135 1.041521 0.551657 0.031 Uiso 1 1 calc R U . . .
H46C H 0.872113 0.936408 0.493155 0.031 Uiso 1 1 calc R U . . .
C1S C 0.1945(2) 0.00760(19) 0.70925(15) 0.0510(6) Uani 1 1 d . . . . .
H1S1 H 0.202383 -0.037466 0.761741 0.076 Uiso 1 1 calc R U . . .
H1S2 H 0.252659 -0.017217 0.664967 0.076 Uiso 1 1 calc R U . . .
H1S3 H 0.124059 0.005366 0.683733 0.076 Uiso 1 1 calc R U . . .
C2S C 0.20126(17) 0.11833(18) 0.73584(13) 0.0361(5) Uani 1 1 d . . . . .
H2S1 H 0.194877 0.162971 0.682237 0.043 Uiso 1 1 calc R U . . .
H2S2 H 0.273346 0.120167 0.760062 0.043 Uiso 1 1 calc R U . . .
C3S C 0.11407(16) 0.16359(15) 0.80472(12) 0.0298(4) Uani 1 1 d . . . . .
H3S1 H 0.121017 0.119395 0.858577 0.036 Uiso 1 1 calc R U . . .
H3S2 H 0.042004 0.160924 0.780770 0.036 Uiso 1 1 calc R U . . .
C4S C 0.11994(17) 0.27709(16) 0.83120(14) 0.0351(4) Uani 1 1 d . . . . .
H4S1 H 0.187398 0.278147 0.863146 0.042 Uiso 1 1 calc R U . . .
H4S2 H 0.123992 0.319118 0.776510 0.042 Uiso 1 1 calc R U . . .
C5S C 0.02404(17) 0.32790(16) 0.88968(13) 0.0336(4) Uani 1 1 d . . . . .
H5S1 H 0.032144 0.401432 0.901425 0.040 Uiso 1 1 calc R U . . .
H5S2 H -0.043041 0.329085 0.856702 0.040 Uiso 1 1 calc R U . . .
C6S C 0.01105(18) 0.27378(17) 0.97786(13) 0.0370(5) Uani 1 1 d . . . . .
H6S1 H -0.002254 0.202365 0.967146 0.055 Uiso 1 1 calc R U . . .
H6S2 H -0.050390 0.312779 1.012671 0.055 Uiso 1 1 calc R U . . .
H6S3 H 0.077408 0.271187 1.010827 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.0165(12) . ?
Fe1 N1 2.0179(13) . ?
Fe1 S2 2.1718(4) . ?
Fe1 S1 2.2092(4) . ?
Fe1 Fe2 2.6683(3) . ?
Fe2 N3 2.0177(11) . ?
Fe2 N4 2.0200(12) . ?
Fe2 S2 2.1731(4) . ?
Fe2 S1 2.2034(4) . ?
N1 C1 1.3345(18) . ?
N1 C17 1.4917(19) . ?
N2 C3 1.3375(19) . ?
N2 C32 1.4836(19) . ?
N3 C6 1.3331(18) . ?
N3 C26 1.4854(18) . ?
N4 C8 1.3364(18) . ?
N4 C44 1.4903(18) . ?
N5 C11 1.3180(18) . ?
N5 C29 1.4701(18) . ?
N6 C13 1.3365(19) . ?
N6 C41 1.4701(19) . ?
N6 H6A 0.8800 . ?
C1 C2 1.412(2) . ?
C1 C4 1.517(2) . ?
C2 C3 1.404(2) . ?
C2 H2 0.9500 . ?
C3 C5 1.509(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(2) . ?
C6 C9 1.5130(19) . ?
C7 C8 1.408(2) . ?
C7 H7 0.9500 . ?
C8 C10 1.520(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.422(2) . ?
C11 C14 1.515(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.509(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.510(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.402(2) . ?
C18 C19 1.410(2) . ?
C19 C20 1.402(2) . ?
C19 C24 1.522(2) . ?
C20 C21 1.413(2) . ?
C20 C26 1.513(2) . ?
C21 C22 1.408(2) . ?
C21 C27 1.519(2) . ?
C22 C23 1.404(2) . ?
C22 C29 1.514(2) . ?
C23 C30 1.515(2) . ?
C24 C25 1.534(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.509(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.406(2) . ?
C33 C34 1.409(2) . ?
C34 C35 1.404(2) . ?
C34 C39 1.526(2) . ?
C35 C36 1.4091(19) . ?
C35 C41 1.515(2) . ?
C36 C37 1.404(2) . ?
C36 C42 1.517(2) . ?
C37 C38 1.407(2) . ?
C37 C44 1.5155(19) . ?
C38 C45 1.523(2) . ?
C39 C40 1.535(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.526(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.505(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.518(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.536(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.517(3) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.515(3) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 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 95.04(5) . . ?
N2 Fe1 S2 118.56(4) . . ?
N1 Fe1 S2 115.82(4) . . ?
N2 Fe1 S1 110.46(4) . . ?
N1 Fe1 S1 112.23(4) . . ?
S2 Fe1 S1 104.824(15) . . ?
N2 Fe1 Fe2 132.48(4) . . ?
N1 Fe1 Fe2 132.12(3) . . ?
S2 Fe1 Fe2 52.133(11) . . ?
S1 Fe1 Fe2 52.692(11) . . ?
N3 Fe2 N4 94.91(5) . . ?
N3 Fe2 S2 119.27(4) . . ?
N4 Fe2 S2 116.47(4) . . ?
N3 Fe2 S1 109.68(4) . . ?
N4 Fe2 S1 111.44(4) . . ?
S2 Fe2 S1 104.981(15) . . ?
N3 Fe2 Fe1 133.01(4) . . ?
N4 Fe2 Fe1 131.53(3) . . ?
S2 Fe2 Fe1 52.089(11) . . ?
S1 Fe2 Fe1 52.893(11) . . ?
Fe2 S1 Fe1 74.415(13) . . ?
Fe1 S2 Fe2 75.778(14) . . ?
C1 N1 C17 116.47(12) . . ?
C1 N1 Fe1 117.81(10) . . ?
C17 N1 Fe1 124.91(9) . . ?
C3 N2 C32 117.10(12) . . ?
C3 N2 Fe1 116.59(10) . . ?
C32 N2 Fe1 125.39(9) . . ?
C6 N3 C26 117.00(11) . . ?
C6 N3 Fe2 116.69(9) . . ?
C26 N3 Fe2 125.08(9) . . ?
C8 N4 C44 117.14(12) . . ?
C8 N4 Fe2 116.77(10) . . ?
C44 N4 Fe2 125.38(9) . . ?
C11 N5 C29 117.90(12) . . ?
C13 N6 C41 121.11(12) . . ?
C13 N6 H6A 119.4 . . ?
C41 N6 H6A 119.4 . . ?
N1 C1 C2 123.78(14) . . ?
N1 C1 C4 120.29(14) . . ?
C2 C1 C4 115.93(13) . . ?
C3 C2 C1 129.79(14) . . ?
C3 C2 H2 115.1 . . ?
C1 C2 H2 115.1 . . ?
N2 C3 C2 123.87(13) . . ?
N2 C3 C5 120.09(14) . . ?
C2 C3 C5 116.03(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 123.63(13) . . ?
N3 C6 C9 119.91(13) . . ?
C7 C6 C9 116.46(13) . . ?
C6 C7 C8 129.94(13) . . ?
C6 C7 H7 115.0 . . ?
C8 C7 H7 115.0 . . ?
N4 C8 C7 123.83(13) . . ?
N4 C8 C10 119.87(13) . . ?
C7 C8 C10 116.29(12) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 121.89(14) . . ?
N5 C11 C14 121.61(13) . . ?
C12 C11 C14 116.50(13) . . ?
C13 C12 C11 127.60(14) . . ?
C13 C12 H12 116.2 . . ?
C11 C12 H12 116.2 . . ?
N6 C13 C12 123.23(13) . . ?
N6 C13 C15 118.62(13) . . ?
C12 C13 C15 118.16(13) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C17 C18 111.72(12) . . ?
N1 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C23 C18 C19 120.12(13) . . ?
C23 C18 C17 120.54(13) . . ?
C19 C18 C17 119.10(13) . . ?
C20 C19 C18 119.29(13) . . ?
C20 C19 C24 121.45(13) . . ?
C18 C19 C24 119.26(13) . . ?
C19 C20 C21 120.83(13) . . ?
C19 C20 C26 118.41(13) . . ?
C21 C20 C26 120.52(13) . . ?
C22 C21 C20 118.93(13) . . ?
C22 C21 C27 120.11(13) . . ?
C20 C21 C27 120.89(13) . . ?
C23 C22 C21 120.38(13) . . ?
C23 C22 C29 118.00(13) . . ?
C21 C22 C29 121.62(13) . . ?
C18 C23 C22 120.03(13) . . ?
C18 C23 C30 119.87(13) . . ?
C22 C23 C30 120.10(13) . . ?
C19 C24 C25 111.59(12) . . ?
C19 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C20 110.77(11) . . ?
N3 C26 H26A 109.5 . . ?
C20 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C21 C27 C28 112.91(12) . . ?
C21 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C21 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C22 114.03(12) . . ?
N5 C29 H29A 108.7 . . ?
C22 C29 H29A 108.7 . . ?
N5 C29 H29B 108.7 . . ?
C22 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C23 C30 C31 112.37(13) . . ?
C23 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C23 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 111.25(11) . . ?
N2 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N2 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C38 C33 C34 120.59(13) . . ?
C38 C33 C32 118.39(13) . . ?
C34 C33 C32 120.82(13) . . ?
C35 C34 C33 119.12(13) . . ?
C35 C34 C39 120.21(13) . . ?
C33 C34 C39 120.53(13) . . ?
C34 C35 C36 120.32(13) . . ?
C34 C35 C41 120.71(13) . . ?
C36 C35 C41 118.91(13) . . ?
C37 C36 C35 119.70(13) . . ?
C37 C36 C42 120.30(13) . . ?
C35 C36 C42 119.86(13) . . ?
C36 C37 C38 120.12(13) . . ?
C36 C37 C44 120.28(13) . . ?
C38 C37 C44 119.32(13) . . ?
C33 C38 C37 119.37(13) . . ?
C33 C38 C45 120.39(13) . . ?
C37 C38 C45 120.24(13) . . ?
C34 C39 C40 113.54(12) . . ?
C34 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C34 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C35 113.43(12) . . ?
N6 C41 H41A 108.9 . . ?
C35 C41 H41A 108.9 . . ?
N6 C41 H41B 108.9 . . ?
C35 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C36 C42 C43 113.36(13) . . ?
C36 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C36 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C37 111.23(12) . . ?
N4 C44 H44A 109.4 . . ?
C37 C44 H44A 109.4 . . ?
N4 C44 H44B 109.4 . . ?
C37 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C38 C45 C46 111.16(12) . . ?
C38 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C38 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 113.28(19) . . ?
C1S C2S H2S1 108.9 . . ?
C3S C2S H2S1 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
C3S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 113.40(17) . . ?
C2S C3S H3S1 108.9 . . ?
C4S C3S H3S1 108.9 . . ?
C2S C3S H3S2 108.9 . . ?
C4S C3S H3S2 108.9 . . ?
H3S1 C3S H3S2 107.7 . . ?
C5S C4S C3S 113.62(17) . . ?
C5S C4S H4S1 108.8 . . ?
C3S C4S H4S1 108.8 . . ?
C5S C4S H4S2 108.8 . . ?
C3S C4S H4S2 108.8 . . ?
H4S1 C4S H4S2 107.7 . . ?
C6S C5S C4S 114.39(17) . . ?
C6S C5S H5S1 108.7 . . ?
C4S C5S H5S1 108.7 . . ?
C6S C5S H5S2 108.7 . . ?
C4S C5S H5S2 108.7 . . ?
H5S1 C5S H5S2 107.6 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N1 C1 C2 -176.54(14) . . . . ?
Fe1 N1 C1 C2 13.2(2) . . . . ?
C17 N1 C1 C4 3.0(2) . . . . ?
Fe1 N1 C1 C4 -167.19(11) . . . . ?
N1 C1 C2 C3 14.0(3) . . . . ?
C4 C1 C2 C3 -165.63(16) . . . . ?
C32 N2 C3 C2 168.15(14) . . . . ?
Fe1 N2 C3 C2 -22.2(2) . . . . ?
C32 N2 C3 C5 -11.2(2) . . . . ?
Fe1 N2 C3 C5 158.44(11) . . . . ?
C1 C2 C3 N2 -8.5(3) . . . . ?
C1 C2 C3 C5 170.90(16) . . . . ?
C26 N3 C6 C7 171.85(14) . . . . ?
Fe2 N3 C6 C7 -20.19(19) . . . . ?
C26 N3 C6 C9 -7.3(2) . . . . ?
Fe2 N3 C6 C9 160.63(11) . . . . ?
N3 C6 C7 C8 -10.7(3) . . . . ?
C9 C6 C7 C8 168.49(15) . . . . ?
C44 N4 C8 C7 -172.09(14) . . . . ?
Fe2 N4 C8 C7 17.06(19) . . . . ?
C44 N4 C8 C10 6.8(2) . . . . ?
Fe2 N4 C8 C10 -164.03(11) . . . . ?
C6 C7 C8 N4 12.6(3) . . . . ?
C6 C7 C8 C10 -166.36(16) . . . . ?
C29 N5 C11 C12 -179.00(13) . . . . ?
C29 N5 C11 C14 1.6(2) . . . . ?
N5 C11 C12 C13 -0.1(3) . . . . ?
C14 C11 C12 C13 179.35(15) . . . . ?
C41 N6 C13 C12 172.83(14) . . . . ?
C41 N6 C13 C15 -7.5(2) . . . . ?
C11 C12 C13 N6 -2.7(3) . . . . ?
C11 C12 C13 C15 177.62(15) . . . . ?
C1 N1 C17 C18 -177.11(13) . . . . ?
Fe1 N1 C17 C18 -7.66(17) . . . . ?
N1 C17 C18 C23 -94.15(16) . . . . ?
N1 C17 C18 C19 80.27(16) . . . . ?
C23 C18 C19 C20 5.2(2) . . . . ?
C17 C18 C19 C20 -169.23(13) . . . . ?
C23 C18 C19 C24 -174.53(13) . . . . ?
C17 C18 C19 C24 11.0(2) . . . . ?
C18 C19 C20 C21 -6.8(2) . . . . ?
C24 C19 C20 C21 172.99(13) . . . . ?
C18 C19 C20 C26 167.70(12) . . . . ?
C24 C19 C20 C26 -12.6(2) . . . . ?
C19 C20 C21 C22 2.6(2) . . . . ?
C26 C20 C21 C22 -171.79(12) . . . . ?
C19 C20 C21 C27 179.53(13) . . . . ?
C26 C20 C21 C27 5.2(2) . . . . ?
C20 C21 C22 C23 3.2(2) . . . . ?
C27 C21 C22 C23 -173.77(12) . . . . ?
C20 C21 C22 C29 -177.69(12) . . . . ?
C27 C21 C22 C29 5.3(2) . . . . ?
C19 C18 C23 C22 0.5(2) . . . . ?
C17 C18 C23 C22 174.84(12) . . . . ?
C19 C18 C23 C30 -178.94(13) . . . . ?
C17 C18 C23 C30 -4.6(2) . . . . ?
C21 C22 C23 C18 -4.7(2) . . . . ?
C29 C22 C23 C18 176.15(12) . . . . ?
C21 C22 C23 C30 174.67(13) . . . . ?
C29 C22 C23 C30 -4.4(2) . . . . ?
C20 C19 C24 C25 -95.64(16) . . . . ?
C18 C19 C24 C25 84.10(16) . . . . ?
C6 N3 C26 C20 176.20(13) . . . . ?
Fe2 N3 C26 C20 9.37(17) . . . . ?
C19 C20 C26 N3 -81.04(16) . . . . ?
C21 C20 C26 N3 93.43(15) . . . . ?
C22 C21 C27 C28 82.36(18) . . . . ?
C20 C21 C27 C28 -94.58(17) . . . . ?
C11 N5 C29 C22 -159.29(13) . . . . ?
C23 C22 C29 N5 76.50(17) . . . . ?
C21 C22 C29 N5 -102.60(15) . . . . ?
C18 C23 C30 C31 -85.36(17) . . . . ?
C22 C23 C30 C31 95.23(17) . . . . ?
C3 N2 C32 C33 178.03(13) . . . . ?
Fe1 N2 C32 C33 9.40(17) . . . . ?
N2 C32 C33 C38 -80.90(16) . . . . ?
N2 C32 C33 C34 93.92(16) . . . . ?
C38 C33 C34 C35 3.6(2) . . . . ?
C32 C33 C34 C35 -171.15(12) . . . . ?
C38 C33 C34 C39 179.40(13) . . . . ?
C32 C33 C34 C39 4.7(2) . . . . ?
C33 C34 C35 C36 4.8(2) . . . . ?
C39 C34 C35 C36 -171.08(13) . . . . ?
C33 C34 C35 C41 -178.16(12) . . . . ?
C39 C34 C35 C41 6.0(2) . . . . ?
C34 C35 C36 C37 -8.4(2) . . . . ?
C41 C35 C36 C37 174.44(12) . . . . ?
C34 C35 C36 C42 167.28(13) . . . . ?
C41 C35 C36 C42 -9.8(2) . . . . ?
C35 C36 C37 C38 3.8(2) . . . . ?
C42 C36 C37 C38 -171.94(13) . . . . ?
C35 C36 C37 C44 177.59(12) . . . . ?
C42 C36 C37 C44 1.9(2) . . . . ?
C34 C33 C38 C37 -8.2(2) . . . . ?
C32 C33 C38 C37 166.66(13) . . . . ?
C34 C33 C38 C45 171.99(13) . . . . ?
C32 C33 C38 C45 -13.2(2) . . . . ?
C36 C37 C38 C33 4.5(2) . . . . ?
C44 C37 C38 C33 -169.42(12) . . . . ?
C36 C37 C38 C45 -175.70(13) . . . . ?
C44 C37 C38 C45 10.4(2) . . . . ?
C35 C34 C39 C40 95.16(17) . . . . ?
C33 C34 C39 C40 -80.64(17) . . . . ?
C13 N6 C41 C35 163.42(13) . . . . ?
C34 C35 C41 N6 -79.90(17) . . . . ?
C36 C35 C41 N6 97.20(16) . . . . ?
C37 C36 C42 C43 -89.08(17) . . . . ?
C35 C36 C42 C43 95.22(17) . . . . ?
C8 N4 C44 C37 -173.09(13) . . . . ?
Fe2 N4 C44 C37 -3.12(17) . . . . ?
C36 C37 C44 N4 -95.48(16) . . . . ?
C38 C37 C44 N4 78.39(16) . . . . ?
C33 C38 C45 C46 -88.24(17) . . . . ?
C37 C38 C45 C46 91.91(16) . . . . ?
C1S C2S C3S C4S -179.32(18) . . . . ?
C2S C3S C4S C5S 171.73(16) . . . . ?
C3S C4S C5S C6S 61.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N5 0.88 2.19 2.8208(17) 128.1 .
C5 H5B S1 0.98 2.96 3.5104(16) 116.3 2_676

_refine_diff_density_max         1.430
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.075

