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

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

data_NK102
_database_code_depnum_ccdc_archive 'CCDC 2269468'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
Russia
;
_audit_update_record             
;
2023-10-27 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H78 Fe6 N40 O27 S8'
_chemical_formula_weight         2335.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1500 0.1580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3560 1.0610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   34.716(7)
_cell_length_b                   7.5037(15)
_cell_length_c                   24.024(5)
_cell_angle_alpha                90
_cell_angle_beta                 131.88(3)
_cell_angle_gamma                90
_cell_volume                     4659(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      30.0

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   0.010
_exptl_transmission_factor_max   0.012
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.658
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80246
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28510
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         30.910
_diffrn_reflns_theta_full        28.782
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5104
_reflns_number_gt                4182
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0940P)²+19.5942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5104
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15735(2) 0.11466(9) 0.62202(3) 0.0281(2) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.28207(13) 0.750000 0.0293(2) Uani 1 2 d S T P . .
S1 S 0.11151(4) 0.36748(15) 0.55142(6) 0.0286(3) Uani 1 1 d . . . . .
S2 S 0.23037(4) 0.18523(16) 0.74141(6) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.18856(16) -0.1159(5) 0.5647(2) 0.0476(9) Uani 1 1 d . . . . .
O2 O 0.08380(16) -0.0678(6) 0.6183(2) 0.0590(12) Uani 1 1 d . . . . .
O3 O 0.49919(12) 0.4889(5) 0.68805(17) 0.0360(7) Uani 1 1 d . . . . .
H3A H 0.486763 0.492471 0.641057 0.054 Uiso 1 1 d R U . . .
H3B H 0.525983 0.563651 0.719167 0.054 Uiso 1 1 d R U . . .
O4 O 0.48651(12) 0.0883(5) 0.67216(19) 0.0403(8) Uani 1 1 d . . . . .
H4A H 0.454308 0.044725 0.636861 0.060 Uiso 1 1 d R U . . .
H4B H 0.506898 0.067395 0.662151 0.060 Uiso 1 1 d R U . . .
N1 N 0.17721(15) -0.0056(5) 0.5868(2) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.11488(15) 0.0181(6) 0.6241(2) 0.0367(9) Uani 1 1 d . . . . .
N3 N 0.19205(13) 0.4440(5) 0.55814(18) 0.0276(8) Uani 1 1 d . . . . .
H3N H 0.215492 0.371488 0.597657 0.033 Uiso 1 1 d R U . . .
N4 N 0.20184(13) 0.5216(5) 0.51750(19) 0.0275(7) Uani 1 1 d . . . . .
N5 N 0.11630(13) 0.5315(5) 0.45488(18) 0.0246(7) Uani 1 1 d . . . . .
N6 N 0.08837(16) 0.8045(6) 0.2750(2) 0.0336(8) Uani 1 1 d . . . . .
N7 N 0.32514(13) 0.1089(5) 0.79299(19) 0.0284(8) Uani 1 1 d . . . . .
H7N H 0.335401 0.043766 0.832880 0.034 Uiso 1 1 d R U . . .
N8 N 0.35636(14) 0.1236(5) 0.7777(2) 0.0291(8) Uani 1 1 d . . . . .
N9 N 0.27807(13) 0.2444(5) 0.68535(19) 0.0263(7) Uani 1 1 d . . . . .
N10 N 0.41633(13) 0.2830(5) 0.6805(2) 0.0289(8) Uani 1 1 d . . . . .
C1 C 0.14119(16) 0.4495(6) 0.5207(2) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.15551(15) 0.5733(6) 0.4563(2) 0.0245(8) Uani 1 1 d . . . . .
C3 C 0.14686(17) 0.6597(6) 0.3944(2) 0.0275(9) Uani 1 1 d . . . . .
C4 C 0.09856(16) 0.7260(6) 0.3335(2) 0.0286(9) Uani 1 1 d . . . . .
H4 H 0.071244 0.714902 0.333402 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1271(2) 0.8161(7) 0.2752(3) 0.0380(11) Uani 1 1 d . . . . .
H5 H 0.120194 0.869463 0.233484 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1764(2) 0.7540(7) 0.3332(3) 0.0360(10) Uani 1 1 d . . . . .
H6 H 0.202729 0.764385 0.331084 0.043 Uiso 1 1 calc R U . . .
C7 C 0.18700(17) 0.6763(6) 0.3946(2) 0.0295(9) Uani 1 1 d . . . . .
H7 H 0.220836 0.635173 0.435797 0.035 Uiso 1 1 calc R U . . .
C8 C 0.27846(16) 0.1788(6) 0.7380(2) 0.0256(8) Uani 1 1 d . . . . .
C9 C 0.32611(15) 0.2059(6) 0.7121(2) 0.0254(8) Uani 1 1 d . . . . .
C10 C 0.34428(15) 0.2529(6) 0.6735(2) 0.0245(8) Uani 1 1 d . . . . .
C11 C 0.39657(16) 0.2401(6) 0.7111(2) 0.0289(9) Uani 1 1 d . . . . .
H11 H 0.419533 0.198548 0.761288 0.035 Uiso 1 1 calc R U . . .
C12 C 0.38340(16) 0.3434(6) 0.6094(2) 0.0282(9) Uani 1 1 d . . . . .
H12 H 0.396756 0.374932 0.586776 0.034 Uiso 1 1 calc R U . . .
C13 C 0.33117(16) 0.3607(6) 0.5686(2) 0.0286(9) Uani 1 1 d . . . . .
H13 H 0.309004 0.403480 0.518605 0.034 Uiso 1 1 calc R U . . .
C14 C 0.31110(16) 0.3154(6) 0.6008(2) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.275134 0.327011 0.573395 0.033 Uiso 1 1 calc R U . . .
O5 O 0.4387(2) 0.6520(8) 0.5517(3) 0.0544(14) Uani 0.75 1 d . . P . .
H5A H 0.432374 0.754028 0.564923 0.082 Uiso 0.75 1 d R U P . .
H5C H 0.453504 0.677628 0.532533 0.082 Uiso 0.75 1 d R U P . .
O5' O 0.4861(5) 0.372(2) 0.5710(7) 0.047(4) Uani 0.25 1 d . . P . .
H5E H 0.510618 0.421961 0.572379 0.071 Uiso 0.25 1 d R U P . .
H5F H 0.454828 0.391161 0.524499 0.071 Uiso 0.25 1 d R U P . .
O6 O 0.53503(14) 0.0518(7) 0.6132(2) 0.0584(12) Uani 1 1 d . . . . .
H6A H 0.569662 0.062987 0.648671 0.088 Uiso 1 1 d R U . . .
H6B H 0.524982 -0.058203 0.593171 0.088 Uiso 1 1 d R U . . .
O7 O 0.5022(2) 0.7578(9) 0.5230(3) 0.0627(16) Uani 0.75 1 d . . P . .
H7A H 0.527113 0.675991 0.539058 0.094 Uiso 0.75 1 d R U P . .
H7B H 0.486993 0.798491 0.476608 0.094 Uiso 0.75 1 d R U P . .


_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 N1 1.668(4) . ?
Fe1 N2 1.673(4) . ?
Fe1 S2 2.2859(18) . ?
Fe1 S1 2.3248(14) . ?
Fe2 O3 2.137(3) 2_656 ?
Fe2 O3 2.137(3) . ?
Fe2 O4 2.159(3) . ?
Fe2 O4 2.159(3) 2_656 ?
Fe2 N10 2.179(4) 2_656 ?
Fe2 N10 2.179(4) . ?
S1 C1 1.732(4) . ?
S2 C8 1.726(4) . ?
O1 N1 1.184(5) . ?
O2 N2 1.182(5) . ?
O3 H3A 0.9005 . ?
O3 H3B 0.9001 . ?
O4 H4A 0.8999 . ?
O4 H4B 0.9004 . ?
N3 C1 1.345(5) . ?
N3 N4 1.361(5) . ?
N3 H3N 0.9099 . ?
N4 C2 1.320(5) . ?
N5 C1 1.342(5) . ?
N5 C2 1.375(5) . ?
N6 C4 1.336(5) . ?
N6 C5 1.344(6) . ?
N7 C8 1.337(5) . ?
N7 N8 1.362(5) . ?
N7 H7N 0.9101 . ?
N8 C9 1.325(5) . ?
N9 C8 1.349(5) . ?
N9 C9 1.359(5) . ?
N10 C11 1.338(5) . ?
N10 C12 1.350(5) . ?
C2 C3 1.458(6) . ?
C3 C4 1.387(6) . ?
C3 C7 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.471(5) . ?
C10 C14 1.383(6) . ?
C10 C11 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O5 H5A 0.9102 . ?
O5 H5C 0.9099 . ?
O5' H5E 0.9097 . ?
O5' H5F 0.9099 . ?
O6 H6A 0.9003 . ?
O6 H6B 0.9007 . ?
O7 H7A 0.9101 . ?
O7 H7B 0.9100 . ?

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
N1 Fe1 N2 116.9(2) . . ?
N1 Fe1 S2 105.91(14) . . ?
N2 Fe1 S2 108.89(14) . . ?
N1 Fe1 S1 112.62(14) . . ?
N2 Fe1 S1 100.79(15) . . ?
S2 Fe1 S1 111.84(6) . . ?
O3 Fe2 O3 86.88(19) 2_656 . ?
O3 Fe2 O4 170.59(12) 2_656 . ?
O3 Fe2 O4 89.51(14) . . ?
O3 Fe2 O4 89.51(14) 2_656 2_656 ?
O3 Fe2 O4 170.59(13) . 2_656 ?
O4 Fe2 O4 95.3(2) . 2_656 ?
O3 Fe2 N10 94.17(14) 2_656 2_656 ?
O3 Fe2 N10 85.55(13) . 2_656 ?
O4 Fe2 N10 94.21(13) . 2_656 ?
O4 Fe2 N10 86.04(13) 2_656 2_656 ?
O3 Fe2 N10 85.56(13) 2_656 . ?
O3 Fe2 N10 94.17(13) . . ?
O4 Fe2 N10 86.04(13) . . ?
O4 Fe2 N10 94.21(13) 2_656 . ?
N10 Fe2 N10 179.6(2) 2_656 . ?
C1 S1 Fe1 106.76(15) . . ?
C8 S2 Fe1 103.37(15) . . ?
Fe2 O3 H3A 131.8 . . ?
Fe2 O3 H3B 110.4 . . ?
H3A O3 H3B 112.8 . . ?
Fe2 O4 H4A 118.4 . . ?
Fe2 O4 H4B 126.4 . . ?
H4A O4 H4B 112.9 . . ?
O1 N1 Fe1 168.3(4) . . ?
O2 N2 Fe1 170.1(4) . . ?
C1 N3 N4 110.6(3) . . ?
C1 N3 H3N 125.2 . . ?
N4 N3 H3N 121.8 . . ?
C2 N4 N3 102.8(3) . . ?
C1 N5 C2 103.1(3) . . ?
C4 N6 C5 117.6(4) . . ?
C8 N7 N8 111.1(3) . . ?
C8 N7 H7N 128.0 . . ?
N8 N7 H7N 120.4 . . ?
C9 N8 N7 102.5(3) . . ?
C8 N9 C9 103.7(3) . . ?
C11 N10 C12 117.7(4) . . ?
C11 N10 Fe2 119.2(3) . . ?
C12 N10 Fe2 122.7(3) . . ?
N5 C1 N3 109.1(4) . . ?
N5 C1 S1 124.5(3) . . ?
N3 C1 S1 126.4(3) . . ?
N4 C2 N5 114.3(3) . . ?
N4 C2 C3 122.3(4) . . ?
N5 C2 C3 123.3(4) . . ?
C4 C3 C7 118.2(4) . . ?
C4 C3 C2 121.1(4) . . ?
C7 C3 C2 120.8(4) . . ?
N6 C4 C3 123.5(4) . . ?
N6 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
N6 C5 C6 123.2(4) . . ?
N6 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C3 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C3 C7 H7 120.7 . . ?
N7 C8 N9 108.5(4) . . ?
N7 C8 S2 122.4(3) . . ?
N9 C8 S2 129.0(3) . . ?
N8 C9 N9 114.2(4) . . ?
N8 C9 C10 121.9(4) . . ?
N9 C9 C10 123.9(4) . . ?
C14 C10 C11 118.0(4) . . ?
C14 C10 C9 122.1(4) . . ?
C11 C10 C9 119.9(4) . . ?
N10 C11 C10 123.6(4) . . ?
N10 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N10 C12 C13 122.3(4) . . ?
N10 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C10 C14 C13 118.9(4) . . ?
C10 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
H5A O5 H5C 110.4 . . ?
H5E O5' H5F 107.5 . . ?
H6A O6 H6B 112.8 . . ?
H7A O7 H7B 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 O1 -21.4(19) . . . . ?
S2 Fe1 N1 O1 100.1(19) . . . . ?
S1 Fe1 N1 O1 -137.4(18) . . . . ?
C1 N3 N4 C2 0.6(5) . . . . ?
C8 N7 N8 C9 0.5(5) . . . . ?
C2 N5 C1 N3 -0.1(5) . . . . ?
C2 N5 C1 S1 179.2(3) . . . . ?
N4 N3 C1 N5 -0.4(5) . . . . ?
N4 N3 C1 S1 -179.7(3) . . . . ?
Fe1 S1 C1 N5 146.6(3) . . . . ?
Fe1 S1 C1 N3 -34.2(4) . . . . ?
N3 N4 C2 N5 -0.7(5) . . . . ?
N3 N4 C2 C3 -177.9(4) . . . . ?
C1 N5 C2 N4 0.5(5) . . . . ?
C1 N5 C2 C3 177.7(4) . . . . ?
N4 C2 C3 C4 -174.6(4) . . . . ?
N5 C2 C3 C4 8.5(7) . . . . ?
N4 C2 C3 C7 6.1(7) . . . . ?
N5 C2 C3 C7 -170.9(4) . . . . ?
C5 N6 C4 C3 1.3(7) . . . . ?
C7 C3 C4 N6 0.1(7) . . . . ?
C2 C3 C4 N6 -179.3(4) . . . . ?
C4 N6 C5 C6 -1.2(7) . . . . ?
N6 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 C3 1.6(7) . . . . ?
C4 C3 C7 C6 -1.6(6) . . . . ?
C2 C3 C7 C6 177.8(4) . . . . ?
N8 N7 C8 N9 -1.0(5) . . . . ?
N8 N7 C8 S2 -178.6(3) . . . . ?
C9 N9 C8 N7 1.1(5) . . . . ?
C9 N9 C8 S2 178.4(4) . . . . ?
Fe1 S2 C8 N7 -139.3(4) . . . . ?
Fe1 S2 C8 N9 43.7(4) . . . . ?
N7 N8 C9 N9 0.2(5) . . . . ?
N7 N8 C9 C10 179.2(4) . . . . ?
C8 N9 C9 N8 -0.8(5) . . . . ?
C8 N9 C9 C10 -179.8(4) . . . . ?
N8 C9 C10 C14 170.6(4) . . . . ?
N9 C9 C10 C14 -10.5(7) . . . . ?
N8 C9 C10 C11 -11.4(6) . . . . ?
N9 C9 C10 C11 167.5(4) . . . . ?
C12 N10 C11 C10 0.6(7) . . . . ?
Fe2 N10 C11 C10 173.7(3) . . . . ?
C14 C10 C11 N10 -0.7(7) . . . . ?
C9 C10 C11 N10 -178.8(4) . . . . ?
C11 N10 C12 C13 -0.2(7) . . . . ?
Fe2 N10 C12 C13 -173.1(3) . . . . ?
N10 C12 C13 C14 0.1(7) . . . . ?
C11 C10 C14 C13 0.5(6) . . . . ?
C9 C10 C14 C13 178.6(4) . . . . ?
C12 C13 C14 C10 -0.2(7) . . . . ?

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
_geom_hbond_publ_flag
O3 H3A O5 0.90 2.01 2.730(6) 135.9 . yes
O3 H3A O5' 0.90 1.90 2.677(13) 144.1 . yes
O3 H3B N6 0.90 1.89 2.778(5) 166.5 8_566 yes
O4 H4A N5 0.90 1.99 2.884(5) 169.2 7_556 yes
O4 H4B O6 0.90 1.97 2.846(5) 163.9 . yes
N3 H3N N9 0.91 1.99 2.884(5) 167.3 . yes
N7 H7N S1 0.91 2.46 3.334(4) 162.0 4_546 yes
O5 H5A N5 0.91 2.14 2.985(7) 153.1 7_566 yes
O5 H5C O7 0.91 1.95 2.827(8) 162.3 . yes
O5' H5E O2 0.91 1.98 2.803(13) 148.9 3 yes
O5' H5F S1 0.91 2.61 3.172(12) 121.1 7_556 yes
O6 H6A N8 0.90 1.97 2.860(5) 171.8 2_656 yes
O6 H6B O7 0.90 1.90 2.751(7) 157.8 1_545 yes
O7 H7A O2 0.91 2.42 3.252(8) 152.7 3 yes
O7 H7A N2 0.91 2.56 3.428(8) 159.9 3 yes
O7 H7B O6 0.91 2.07 2.962(8) 164.9 5_666 yes

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.144

