# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_S992B
_database_code_depnum_ccdc_archive 'CCDC 1514262'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 Fe2 N4 O2 S2'
_chemical_formula_weight         812.63

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'
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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.615(6)
_cell_length_b                   9.703(7)
_cell_length_c                   52.00(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3842(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8294
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.15

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23350
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         0.783
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7538
_reflns_number_gt                6963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+7.6149P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7538
_refine_ls_number_parameters     449
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.151
_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 0.18340(14) -0.19257(11) 0.80947(2) 0.0438(3) Uani 1 1 d . . . . .
Fe2 Fe 0.42800(12) -0.15257(9) 0.95228(2) 0.0313(2) Uani 1 1 d . . . . .
N1 N -0.1666(8) 0.2507(5) 0.85378(11) 0.0364(12) Uani 1 1 d . . . . .
H1 H -0.1253 0.2677 0.8387 0.044 Uiso 1 1 calc R U . . .
N2 N -0.1576(8) 0.0249(6) 0.84070(11) 0.0401(14) Uani 1 1 d . . . . .
H2 H -0.1840 -0.0591 0.8443 0.048 Uiso 1 1 calc R U . . .
N3 N 0.0627(8) 0.3016(6) 0.89598(11) 0.0419(13) Uani 1 1 d . . . . .
H3 H 0.0191 0.2741 0.9103 0.050 Uiso 1 1 calc R U . . .
N4 N 0.2585(7) 0.1201(6) 0.90076(11) 0.0383(13) Uani 1 1 d . . . . .
H4 H 0.3513 0.0795 0.8951 0.046 Uiso 1 1 calc R U . . .
O1 O -0.0522(7) 0.1589(5) 0.80837(10) 0.0513(12) Uani 1 1 d . . . . .
O2 O 0.0683(7) 0.1209(5) 0.93510(10) 0.0514(13) Uani 1 1 d . . . . .
S1 S -0.2788(3) 0.05972(18) 0.88744(4) 0.0449(4) Uani 1 1 d . . . . .
S2 S 0.3167(3) 0.2814(3) 0.86112(5) 0.0665(7) Uani 1 1 d . . . . .
C1 C -0.1966(9) 0.3667(6) 0.87076(12) 0.0332(13) Uani 1 1 d . U . . .
H1A H -0.2785 0.3392 0.8844 0.040 Uiso 1 1 calc R U . . .
C2 C -0.0231(9) 0.4151(7) 0.88310(14) 0.0390(16) Uani 1 1 d . U . . .
H2A H 0.0544 0.4478 0.8693 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0587(13) 0.5345(7) 0.90108(17) 0.056(2) Uani 1 1 d . U . . .
H3A H 0.0510 0.5649 0.9087 0.067 Uiso 1 1 calc R U . . .
H3B H -0.1350 0.5038 0.9149 0.067 Uiso 1 1 calc R U . . .
C4 C -0.1452(12) 0.6559(8) 0.88706(17) 0.059(2) Uani 1 1 d . U . . .
H4A H -0.1743 0.7274 0.8994 0.071 Uiso 1 1 calc R U . . .
H4B H -0.0634 0.6942 0.8747 0.071 Uiso 1 1 calc R U . . .
C5 C -0.3092(11) 0.6098(7) 0.87341(15) 0.0495(18) Uani 1 1 d . U . . .
H5A H -0.3551 0.6858 0.8633 0.059 Uiso 1 1 calc R U . . .
H5B H -0.3972 0.5847 0.8860 0.059 Uiso 1 1 calc R U . . .
C6 C -0.2750(10) 0.4871(7) 0.85577(14) 0.0424(17) Uani 1 1 d . U . . .
H6A H -0.3844 0.4584 0.8479 0.051 Uiso 1 1 calc R U . . .
H6B H -0.1948 0.5143 0.8422 0.051 Uiso 1 1 calc R U . . .
C7 C -0.1984(9) 0.1208(6) 0.85979(13) 0.0363(14) Uani 1 1 d . . . . .
C8 C -0.0816(9) 0.0447(7) 0.81703(13) 0.0398(15) Uani 1 1 d . U . . .
C9 C -0.0373(9) -0.0823(7) 0.80266(13) 0.0404(16) Uani 1 1 d . U . . .
C13 C -0.0833(10) -0.2225(8) 0.80923(16) 0.0483(17) Uani 1 1 d . U . . .
H13 H -0.1518 -0.2517 0.8230 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0010(10) -0.3075(9) 0.79005(17) 0.056(2) Uani 1 1 d . U . . .
H12 H -0.0074 -0.4031 0.7893 0.068 Uiso 1 1 calc R U . . .
C11 C 0.0908(12) -0.2231(9) 0.77269(16) 0.057(2) Uani 1 1 d . U . . .
H11 H 0.1548 -0.2533 0.7585 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0694(12) -0.0857(9) 0.78031(14) 0.0517(18) Uani 1 1 d . U . . .
H10 H 0.1172 -0.0093 0.7721 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3239(11) -0.1089(10) 0.83864(16) 0.099(4) Uani 1 1 d G U . . .
H18 H 0.2893 -0.0341 0.8486 0.119 Uiso 1 1 calc R U . . .
C17 C 0.2852(9) -0.2495(12) 0.84371(14) 0.101(4) Uani 1 1 d G U . . .
H17 H 0.2208 -0.2829 0.8576 0.121 Uiso 1 1 calc R U . . .
C16 C 0.3621(11) -0.3301(7) 0.8239(2) 0.095(4) Uani 1 1 d G U . . .
H16 H 0.3569 -0.4256 0.8225 0.114 Uiso 1 1 calc R U . . .
C15 C 0.4483(9) -0.2394(11) 0.80658(15) 0.104(4) Uani 1 1 d G U . . .
H15 H 0.5095 -0.2650 0.7919 0.125 Uiso 1 1 calc R U . . .
C14 C 0.4247(10) -0.1027(9) 0.81570(18) 0.091(3) Uani 1 1 d G U . . .
H14 H 0.4677 -0.0231 0.8080 0.109 Uiso 1 1 calc R U . . .
C31 C 0.4665(17) 0.3429(7) 0.94394(16) 0.125(5) Uani 1 1 d G U . . .
H31 H 0.4159 0.3306 0.9278 0.150 Uiso 1 1 calc R U . . .
C32 C 0.3616(9) 0.3753(7) 0.9650(3) 0.123(5) Uani 1 1 d G U . . .
H32 H 0.2409 0.3847 0.9629 0.148 Uiso 1 1 calc R U . . .
C33 C 0.4372(12) 0.3937(6) 0.9891(2) 0.106(4) Uani 1 1 d G U . . .
H33 H 0.3670 0.4154 1.0031 0.127 Uiso 1 1 calc R U . . .
C34 C 0.6176(13) 0.3797(7) 0.99212(13) 0.086(3) Uani 1 1 d G U . . .
H34 H 0.6682 0.3920 1.0082 0.103 Uiso 1 1 calc R U . . .
C35 C 0.7225(9) 0.3473(7) 0.9711(2) 0.094(3) Uani 1 1 d G U . . .
H35 H 0.8432 0.3379 0.9731 0.113 Uiso 1 1 calc R U . . .
C36 C 0.6469(16) 0.3289(7) 0.94701(15) 0.113(4) Uani 1 1 d G U . . .
H36 H 0.7171 0.3072 0.9329 0.136 Uiso 1 1 calc R U . . .
C19 C 0.2050(8) 0.2366(7) 0.88714(14) 0.0380(15) Uani 1 1 d . . . . .
C20 C 0.1805(9) 0.0619(7) 0.92222(13) 0.0390(15) Uani 1 1 d . U . . .
C21 C 0.2366(8) -0.0795(7) 0.92810(13) 0.0353(14) Uani 1 1 d . U . . .
C22 C 0.3548(8) -0.1693(7) 0.91473(12) 0.0368(14) Uani 1 1 d . U . . .
H22 H 0.4244 -0.1462 0.9007 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3461(10) -0.2994(8) 0.92684(14) 0.0453(17) Uani 1 1 d . U . . .
H23 H 0.4085 -0.3773 0.9219 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2287(9) -0.2925(7) 0.94748(14) 0.0419(16) Uani 1 1 d . U . . .
H24 H 0.2006 -0.3648 0.9585 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1599(8) -0.1574(7) 0.94883(13) 0.0383(14) Uani 1 1 d . U . . .
H25 H 0.0798 -0.1247 0.9609 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5466(11) -0.0003(8) 0.97303(16) 0.0525(19) Uani 1 1 d . U . . .
H26 H 0.5104 0.0912 0.9738 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6649(11) -0.0568(10) 0.95557(17) 0.062(2) Uani 1 1 d . U . . .
H27 H 0.7232 -0.0096 0.9426 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6804(11) -0.1986(10) 0.96115(18) 0.064(2) Uani 1 1 d . U . . .
H28 H 0.7499 -0.2618 0.9524 0.076 Uiso 1 1 calc R U . . .
C29 C 0.5744(12) -0.2265(8) 0.98189(16) 0.058(2) Uani 1 1 d . U . . .
H29 H 0.5603 -0.3120 0.9897 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4928(11) -0.1064(9) 0.98915(17) 0.055(2) Uani 1 1 d . U . . .
H30 H 0.4140 -0.0975 1.0027 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5224(14) 0.3039(13) 0.7946(2) 0.088(3) Uani 1 1 d D U . . .
H37 H 0.5752 0.2527 0.8075 0.106 Uiso 1 1 calc R U . . .
C38 C 0.6195(16) 0.3960(14) 0.7809(2) 0.100(4) Uani 1 1 d D U . . .
H38 H 0.7380 0.4092 0.7845 0.120 Uiso 1 1 calc R U . . .
C39 C 0.5368(19) 0.4692(16) 0.7616(2) 0.117(4) Uani 1 1 d D U . . .
H39 H 0.6010 0.5316 0.7519 0.141 Uiso 1 1 calc R U . . .
C40 C 0.3608(18) 0.4511(14) 0.7567(2) 0.106(4) Uani 1 1 d D U . . .
H40 H 0.3053 0.5034 0.7441 0.127 Uiso 1 1 calc R U . . .
C41 C 0.2683(15) 0.3559(13) 0.7705(2) 0.096(3) Uani 1 1 d D U . . .
H41 H 0.1506 0.3393 0.7668 0.116 Uiso 1 1 calc R U . . .
C42 C 0.3502(14) 0.2860(12) 0.7894(2) 0.092(3) Uani 1 1 d D U . . .
H42 H 0.2861 0.2237 0.7992 0.110 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 C17 2.019(7) . ?
Fe1 C18 2.026(7) . ?
Fe1 C9 2.023(7) . ?
Fe1 C10 2.032(8) . ?
Fe1 C16 2.049(7) . ?
Fe1 C13 2.051(8) . ?
Fe1 C14 2.059(7) . ?
Fe1 C12 2.058(8) . ?
Fe1 C11 2.060(8) . ?
Fe1 C15 2.073(7) . ?
Fe2 C28 2.026(8) . ?
Fe2 C30 2.029(9) . ?
Fe2 C29 2.032(7) . ?
Fe2 C27 2.036(8) . ?
Fe2 C22 2.037(6) . ?
Fe2 C23 2.042(8) . ?
Fe2 C26 2.040(8) . ?
Fe2 C21 2.051(6) . ?
Fe2 C25 2.050(6) . ?
Fe2 C24 2.052(7) . ?
N1 C7 1.321(8) . ?
N1 C1 1.449(8) . ?
N1 H1 0.8600 . ?
N2 C8 1.373(9) . ?
N2 C7 1.396(9) . ?
N2 H2 0.8600 . ?
N3 C19 1.335(9) . ?
N3 C2 1.445(8) . ?
N3 H3 0.8600 . ?
N4 C20 1.385(9) . ?
N4 C19 1.394(8) . ?
N4 H4 0.8600 . ?
O1 C8 1.217(8) . ?
O2 C20 1.227(9) . ?
S1 C7 1.671(7) . ?
S2 C19 1.657(7) . ?
C1 C6 1.526(8) . ?
C1 C2 1.542(9) . ?
C1 H1A 0.9800 . ?
C2 C3 1.513(10) . ?
C2 H2A 0.9800 . ?
C3 C4 1.534(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.504(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.525(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.480(10) . ?
C9 C10 1.418(11) . ?
C9 C13 1.445(10) . ?
C13 C12 1.438(11) . ?
C13 H13 0.9300 . ?
C12 C11 1.405(13) . ?
C12 H12 0.9300 . ?
C11 C10 1.401(12) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C18 C14 1.4200 . ?
C18 C17 1.4200 . ?
C18 H18 0.9300 . ?
C17 C16 1.4200 . ?
C17 H17 0.9300 . ?
C16 C15 1.4200 . ?
C16 H16 0.9300 . ?
C15 C14 1.4200 . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C20 C21 1.469(9) . ?
C21 C22 1.433(9) . ?
C21 C25 1.440(9) . ?
C22 C23 1.412(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.389(11) . ?
C26 C27 1.392(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C37 C42 1.350(10) . ?
C37 C38 1.358(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.348(11) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

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
C17 Fe1 C18 41.11(12) . . ?
C17 Fe1 C9 128.2(3) . . ?
C18 Fe1 C9 111.0(3) . . ?
C17 Fe1 C10 164.1(4) . . ?
C18 Fe1 C10 125.4(4) . . ?
C9 Fe1 C10 40.9(3) . . ?
C17 Fe1 C16 40.86(12) . . ?
C18 Fe1 C16 68.65(14) . . ?
C9 Fe1 C16 163.8(4) . . ?
C10 Fe1 C16 152.8(4) . . ?
C17 Fe1 C13 110.3(3) . . ?
C18 Fe1 C13 125.7(3) . . ?
C9 Fe1 C13 41.5(3) . . ?
C10 Fe1 C13 69.2(4) . . ?
C16 Fe1 C13 124.6(3) . . ?
C17 Fe1 C14 68.57(14) . . ?
C18 Fe1 C14 40.67(12) . . ?
C9 Fe1 C14 123.0(3) . . ?
C10 Fe1 C14 106.4(3) . . ?
C16 Fe1 C14 68.02(15) . . ?
C13 Fe1 C14 160.8(4) . . ?
C17 Fe1 C12 123.1(4) . . ?
C18 Fe1 C12 160.9(4) . . ?
C9 Fe1 C12 68.5(3) . . ?
C10 Fe1 C12 67.6(4) . . ?
C16 Fe1 C12 106.3(3) . . ?
C13 Fe1 C12 41.0(3) . . ?
C14 Fe1 C12 156.2(4) . . ?
C17 Fe1 C11 155.6(4) . . ?
C18 Fe1 C11 159.0(4) . . ?
C9 Fe1 C11 68.2(3) . . ?
C10 Fe1 C11 40.0(3) . . ?
C16 Fe1 C11 118.3(4) . . ?
C13 Fe1 C11 68.6(4) . . ?
C14 Fe1 C11 120.8(4) . . ?
C12 Fe1 C11 39.9(4) . . ?
C17 Fe1 C15 68.30(14) . . ?
C18 Fe1 C15 68.17(14) . . ?
C9 Fe1 C15 155.7(4) . . ?
C10 Fe1 C15 118.3(4) . . ?
C16 Fe1 C15 40.30(12) . . ?
C13 Fe1 C15 158.7(4) . . ?
C14 Fe1 C15 40.19(12) . . ?
C12 Fe1 C15 120.6(3) . . ?
C11 Fe1 C15 103.5(3) . . ?
C28 Fe2 C30 66.6(4) . . ?
C28 Fe2 C29 39.6(4) . . ?
C30 Fe2 C29 39.5(3) . . ?
C28 Fe2 C27 40.6(4) . . ?
C30 Fe2 C27 66.7(4) . . ?
C29 Fe2 C27 67.1(4) . . ?
C28 Fe2 C22 117.4(3) . . ?
C30 Fe2 C22 171.7(3) . . ?
C29 Fe2 C22 148.0(3) . . ?
C27 Fe2 C22 111.1(3) . . ?
C28 Fe2 C23 106.5(4) . . ?
C30 Fe2 C23 147.2(3) . . ?
C29 Fe2 C23 114.4(3) . . ?
C27 Fe2 C23 130.0(4) . . ?
C22 Fe2 C23 40.5(3) . . ?
C28 Fe2 C26 67.6(4) . . ?
C30 Fe2 C26 39.9(3) . . ?
C29 Fe2 C26 67.2(3) . . ?
C27 Fe2 C26 39.9(4) . . ?
C22 Fe2 C26 133.3(3) . . ?
C23 Fe2 C26 169.5(3) . . ?
C28 Fe2 C21 152.8(3) . . ?
C30 Fe2 C21 132.5(3) . . ?
C29 Fe2 C21 167.5(4) . . ?
C27 Fe2 C21 121.6(3) . . ?
C22 Fe2 C21 41.0(3) . . ?
C23 Fe2 C21 68.1(3) . . ?
C26 Fe2 C21 112.9(3) . . ?
C28 Fe2 C25 163.6(4) . . ?
C30 Fe2 C25 109.3(3) . . ?
C29 Fe2 C25 127.2(4) . . ?
C27 Fe2 C25 154.2(4) . . ?
C22 Fe2 C25 69.0(3) . . ?
C23 Fe2 C25 67.9(3) . . ?
C26 Fe2 C25 120.2(3) . . ?
C21 Fe2 C25 41.1(3) . . ?
C28 Fe2 C24 125.7(4) . . ?
C30 Fe2 C24 116.2(3) . . ?
C29 Fe2 C24 105.3(3) . . ?
C27 Fe2 C24 165.3(4) . . ?
C22 Fe2 C24 68.2(3) . . ?
C23 Fe2 C24 40.0(3) . . ?
C26 Fe2 C24 150.6(3) . . ?
C21 Fe2 C24 68.2(3) . . ?
C25 Fe2 C24 40.3(3) . . ?
C7 N1 C1 124.7(6) . . ?
C7 N1 H1 117.7 . . ?
C1 N1 H1 117.7 . . ?
C8 N2 C7 129.6(6) . . ?
C8 N2 H2 115.2 . . ?
C7 N2 H2 115.2 . . ?
C19 N3 C2 124.6(6) . . ?
C19 N3 H3 117.7 . . ?
C2 N3 H3 117.7 . . ?
C20 N4 C19 127.9(6) . . ?
C20 N4 H4 116.0 . . ?
C19 N4 H4 116.0 . . ?
N1 C1 C6 110.2(5) . . ?
N1 C1 C2 110.8(5) . . ?
C6 C1 C2 108.3(5) . . ?
N1 C1 H1A 109.2 . . ?
C6 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N3 C2 C3 112.2(6) . . ?
N3 C2 C1 110.4(5) . . ?
C3 C2 C1 109.7(6) . . ?
N3 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C2 C3 C4 111.8(7) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.6(7) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 112.0(6) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 110.9(6) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 N2 115.3(6) . . ?
N1 C7 S1 127.5(5) . . ?
N2 C7 S1 117.2(5) . . ?
O1 C8 N2 122.4(6) . . ?
O1 C8 C9 122.0(7) . . ?
N2 C8 C9 115.6(6) . . ?
C10 C9 C13 108.1(7) . . ?
C10 C9 C8 124.3(7) . . ?
C13 C9 C8 127.5(7) . . ?
C10 C9 Fe1 69.9(4) . . ?
C13 C9 Fe1 70.3(4) . . ?
C8 C9 Fe1 122.7(5) . . ?
C12 C13 C9 105.6(8) . . ?
C12 C13 Fe1 69.8(5) . . ?
C9 C13 Fe1 68.2(4) . . ?
C12 C13 H13 127.2 . . ?
C9 C13 H13 127.2 . . ?
Fe1 C13 H13 126.4 . . ?
C11 C12 C13 109.2(7) . . ?
C11 C12 Fe1 70.1(5) . . ?
C13 C12 Fe1 69.3(4) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
Fe1 C12 H12 126.8 . . ?
C10 C11 C12 108.4(8) . . ?
C10 C11 Fe1 68.9(5) . . ?
C12 C11 Fe1 70.0(5) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
Fe1 C11 H11 126.9 . . ?
C11 C10 C9 108.7(8) . . ?
C11 C10 Fe1 71.1(5) . . ?
C9 C10 Fe1 69.2(4) . . ?
C11 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 125.6 . . ?
C14 C18 C17 108.0 . . ?
C14 C18 Fe1 70.9(3) . . ?
C17 C18 Fe1 69.2(3) . . ?
C14 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 125.5 . . ?
C18 C17 C16 108.0 . . ?
C18 C17 Fe1 69.7(3) . . ?
C16 C17 Fe1 70.7(3) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 125.2 . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Fe1 70.8(3) . . ?
C17 C16 Fe1 68.5(3) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 126.3 . . ?
C16 C15 C14 108.0 . . ?
C16 C15 Fe1 68.9(3) . . ?
C14 C15 Fe1 69.4(3) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe1 C15 H15 127.3 . . ?
C18 C14 C15 108.0 . . ?
C18 C14 Fe1 68.4(3) . . ?
C15 C14 Fe1 70.4(3) . . ?
C18 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 126.7 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 H31 120.0 . . ?
C36 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
N3 C19 N4 116.5(6) . . ?
N3 C19 S2 125.0(5) . . ?
N4 C19 S2 118.5(5) . . ?
O2 C20 N4 123.2(6) . . ?
O2 C20 C21 121.7(6) . . ?
N4 C20 C21 115.1(6) . . ?
C22 C21 C25 107.4(6) . . ?
C22 C21 C20 130.5(6) . . ?
C25 C21 C20 121.8(6) . . ?
C22 C21 Fe2 69.0(4) . . ?
C25 C21 Fe2 69.4(4) . . ?
C20 C21 Fe2 131.1(5) . . ?
C23 C22 C21 107.3(6) . . ?
C23 C22 Fe2 69.9(4) . . ?
C21 C22 Fe2 70.0(4) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
Fe2 C22 H22 125.3 . . ?
C24 C23 C22 109.3(7) . . ?
C24 C23 Fe2 70.4(4) . . ?
C22 C23 Fe2 69.6(4) . . ?
C24 C23 H23 125.4 . . ?
C22 C23 H23 125.4 . . ?
Fe2 C23 H23 126.2 . . ?
C23 C24 C25 108.6(6) . . ?
C23 C24 Fe2 69.6(4) . . ?
C25 C24 Fe2 69.8(4) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe2 C24 H24 126.5 . . ?
C24 C25 C21 107.4(6) . . ?
C24 C25 Fe2 69.9(4) . . ?
C21 C25 Fe2 69.5(4) . . ?
C24 C25 H25 126.3 . . ?
C21 C25 H25 126.3 . . ?
Fe2 C25 H25 125.9 . . ?
C30 C26 C27 107.0(8) . . ?
C30 C26 Fe2 69.6(5) . . ?
C27 C26 Fe2 69.9(5) . . ?
C30 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
Fe2 C26 H26 125.6 . . ?
C26 C27 C28 107.7(8) . . ?
C26 C27 Fe2 70.2(5) . . ?
C28 C27 Fe2 69.3(5) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
Fe2 C27 H27 125.9 . . ?
C29 C28 C27 107.7(8) . . ?
C29 C28 Fe2 70.4(5) . . ?
C27 C28 Fe2 70.1(5) . . ?
C29 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
Fe2 C28 H28 125.0 . . ?
C28 C29 C30 108.3(8) . . ?
C28 C29 Fe2 70.0(5) . . ?
C30 C29 Fe2 70.1(5) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 H29 125.8 . . ?
Fe2 C29 H29 125.6 . . ?
C29 C30 C26 109.3(8) . . ?
C29 C30 Fe2 70.3(5) . . ?
C26 C30 Fe2 70.5(5) . . ?
C29 C30 H30 125.4 . . ?
C26 C30 H30 125.4 . . ?
Fe2 C30 H30 125.4 . . ?
C42 C37 C38 120.7(12) . . ?
C42 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.0(12) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C40 C39 C38 120.9(13) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 119.4(13) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 119.0(12) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C37 122.0(12) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?

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
N1 H1 O1 0.86 1.98 2.670(8) 136.7 .
N3 H3 O2 0.86 2.00 2.686(7) 135.8 .
C27 H27 S1 0.93 2.94 3.743(9) 144.9 1_655
N4 H4 S1 0.86 2.85 3.639(6) 152.9 1_655

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_s377b
_database_code_depnum_ccdc_archive 'CCDC 1514263'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          461-463
_chemical_formula_moiety         'C30 H32 Fe2 N4 O2 S2'
_chemical_formula_sum            'C30 H32 Fe2 N4 O2 S2'
_chemical_formula_weight         656.41

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.707(2)
_cell_length_b                   14.545(3)
_cell_length_c                   20.921(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2953.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7700
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31666
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5235
_reflns_number_gt                4673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0236P)²+0.3963P] 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_abs_structure_details 
;
 Flack x determined using 1868 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5235
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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
Fe2 Fe 0.32094(5) 0.66461(3) 0.92223(2) 0.04065(14) Uani 1 1 d . . . . .
Fe1 Fe 0.22842(5) 0.70962(3) 0.57968(2) 0.03730(13) Uani 1 1 d . . . . .
N1 N 0.6809(3) 0.49881(18) 0.66046(13) 0.0361(7) Uani 1 1 d . . . . .
H1 H 0.6978 0.5358 0.6293 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4548(3) 0.52170(19) 0.63261(13) 0.0397(7) Uani 1 1 d . . . . .
H2 H 0.3701 0.5119 0.6427 0.048 Uiso 1 1 calc R U . . .
N3 N 0.7749(3) 0.57774(19) 0.78160(13) 0.0409(7) Uani 1 1 d . . . . .
H3 H 0.7578 0.5473 0.8159 0.049 Uiso 1 1 calc R U . . .
N4 N 0.6383(3) 0.6895(2) 0.82765(14) 0.0462(8) Uani 1 1 d . . . . .
H4 H 0.5981 0.7418 0.8234 0.055 Uiso 1 1 calc R U . . .
O1 O 0.5889(3) 0.5974(2) 0.56051(12) 0.0545(7) Uani 1 1 d . . . . .
O2 O 0.6797(3) 0.5738(2) 0.89950(12) 0.0644(8) Uani 1 1 d . . . . .
S1 S 0.49132(10) 0.40908(7) 0.72874(5) 0.0491(3) Uani 1 1 d . . . . .
S2 S 0.71901(12) 0.72457(7) 0.70952(5) 0.0545(3) Uani 1 1 d . . . . .
C1 C 0.7985(3) 0.4623(2) 0.69544(15) 0.0328(8) Uani 1 1 d . . . . .
H1A H 0.7656 0.4138 0.7241 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8684(3) 0.5361(2) 0.73557(16) 0.0349(8) Uani 1 1 d . . . . .
H2A H 0.9027 0.5843 0.7069 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9896(4) 0.4953(3) 0.77138(18) 0.0429(9) Uani 1 1 d . . . . .
H3B H 1.0345 0.5432 0.7960 0.052 Uiso 1 1 calc R U . . .
H3A H 0.9565 0.4490 0.8010 0.052 Uiso 1 1 calc R U . . .
C4 C 1.0930(4) 0.4522(3) 0.7265(2) 0.0500(10) Uani 1 1 d . . . . .
H4B H 1.1660 0.4237 0.7511 0.060 Uiso 1 1 calc R U . . .
H4A H 1.1339 0.4997 0.7000 0.060 Uiso 1 1 calc R U . . .
C5 C 1.0254(4) 0.3804(3) 0.6840(2) 0.0519(10) Uani 1 1 d . . . . .
H5B H 1.0918 0.3582 0.6530 0.062 Uiso 1 1 calc R U . . .
H5A H 0.9962 0.3287 0.7099 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9018(4) 0.4204(3) 0.64929(17) 0.0457(9) Uani 1 1 d . . . . .
H6B H 0.8571 0.3723 0.6248 0.055 Uiso 1 1 calc R U . . .
H6A H 0.9328 0.4673 0.6196 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5512(4) 0.4800(2) 0.67250(16) 0.0329(8) Uani 1 1 d . . . . .
C8 C 0.4744(3) 0.5765(2) 0.57917(18) 0.0377(8) Uani 1 1 d . . . . .
C9 C 0.3480(4) 0.6056(2) 0.54742(15) 0.0363(8) Uani 1 1 d . . . . .
C10 C 0.3434(4) 0.6783(2) 0.50070(15) 0.0425(9) Uani 1 1 d . . . . .
H10 H 0.4225 0.7133 0.4847 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2047(4) 0.6911(3) 0.48281(15) 0.0471(10) Uani 1 1 d . . . . .
H11 H 0.1707 0.7372 0.4526 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1232(4) 0.6280(3) 0.51671(17) 0.0465(10) Uani 1 1 d . . . . .
H12 H 0.0228 0.6225 0.5138 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2099(4) 0.5746(2) 0.55666(16) 0.0403(9) Uani 1 1 d . . . . .
H13 H 0.1803 0.5252 0.5854 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3088(5) 0.7561(3) 0.66393(19) 0.0654(13) Uani 1 1 d . . . . .
H14 H 0.3908 0.7323 0.6857 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3052(6) 0.8275(3) 0.6181(2) 0.0682(14) Uani 1 1 d . . . . .
H15 H 0.3845 0.8623 0.6023 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1667(6) 0.8403(3) 0.5999(2) 0.0652(13) Uani 1 1 d . . . . .
H16 H 0.1327 0.8855 0.5689 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0872(5) 0.7786(3) 0.6337(2) 0.0647(12) Uani 1 1 d . . . . .
H17 H -0.0131 0.7722 0.6308 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1742(6) 0.7269(3) 0.67277(18) 0.0647(13) Uani 1 1 d . . . . .
H18 H 0.1449 0.6778 0.7018 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7142(4) 0.6585(2) 0.77488(17) 0.0396(8) Uani 1 1 d . . . . .
C20 C 0.6207(4) 0.6455(3) 0.88583(18) 0.0472(10) Uani 1 1 d . . . . .
C21 C 0.5245(4) 0.6891(3) 0.93064(16) 0.0440(9) Uani 1 1 d . . . . .
C22 C 0.4739(4) 0.6426(3) 0.98623(17) 0.0537(11) Uani 1 1 d . . . . .
H22 H 0.5049 0.5826 1.0020 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3708(4) 0.6983(3) 1.01422(17) 0.0595(12) Uani 1 1 d . . . . .
H23 H 0.3168 0.6830 1.0523 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3571(4) 0.7789(3) 0.97727(18) 0.0553(11) Uani 1 1 d . . . . .
H24 H 0.2916 0.8288 0.9852 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4503(4) 0.7738(3) 0.92548(19) 0.0485(9) Uani 1 1 d . . . . .
H25 H 0.4620 0.8201 0.8919 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2943(5) 0.5922(3) 0.83987(19) 0.0607(12) Uani 1 1 d . . . . .
H26 H 0.3665 0.5755 0.8092 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2504(6) 0.5388(3) 0.8928(2) 0.0710(14) Uani 1 1 d . . . . .
H27 H 0.2876 0.4790 0.9055 0.085 Uiso 1 1 calc R U . . .
C28 C 0.1454(5) 0.5871(3) 0.9237(2) 0.0663(12) Uani 1 1 d . . . . .
H28 H 0.0962 0.5669 0.9622 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1221(4) 0.6695(3) 0.89052(19) 0.0546(11) Uani 1 1 d . . . . .
H29 H 0.0538 0.7164 0.9016 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2143(4) 0.6733(3) 0.83899(16) 0.0512(10) Uani 1 1 d . . . . .
H30 H 0.2211 0.7230 0.8075 0.061 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
Fe2 C21 2.015(4) . ?
Fe2 C22 2.025(4) . ?
Fe2 C25 2.025(4) . ?
Fe2 C30 2.030(3) . ?
Fe2 C26 2.036(4) . ?
Fe2 C29 2.042(4) . ?
Fe2 C28 2.044(4) . ?
Fe2 C23 2.044(4) . ?
Fe2 C27 2.048(4) . ?
Fe2 C24 2.052(4) . ?
Fe1 C9 2.023(3) . ?
Fe1 C13 2.029(3) . ?
Fe1 C18 2.033(4) . ?
Fe1 C15 2.035(4) . ?
Fe1 C16 2.038(4) . ?
Fe1 C17 2.040(4) . ?
Fe1 C14 2.043(4) . ?
Fe1 C10 2.045(4) . ?
Fe1 C12 2.046(4) . ?
Fe1 C11 2.058(3) . ?
N1 C7 1.312(4) . ?
N1 C1 1.456(4) . ?
N1 H1 0.8600 . ?
N2 C8 1.387(4) . ?
N2 C7 1.393(4) . ?
N2 H2 0.8600 . ?
N3 C19 1.322(4) . ?
N3 C2 1.455(4) . ?
N3 H3 0.8600 . ?
N4 C20 1.386(5) . ?
N4 C19 1.402(4) . ?
N4 H4 0.8600 . ?
O1 C8 1.216(4) . ?
O2 C20 1.225(4) . ?
S1 C7 1.669(3) . ?
S2 C19 1.672(4) . ?
C1 C6 1.519(5) . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9800 . ?
C2 C3 1.516(5) . ?
C2 H2A 0.9800 . ?
C3 C4 1.510(5) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 C5 1.520(5) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C5 C6 1.519(5) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C8 C9 1.457(5) . ?
C9 C13 1.427(5) . ?
C9 C10 1.441(5) . ?
C10 C11 1.410(5) . ?
C10 H10 0.9800 . ?
C11 C12 1.404(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.417(5) . ?
C12 H12 0.9800 . ?
C13 H13 0.9800 . ?
C14 C18 1.386(7) . ?
C14 C15 1.414(6) . ?
C14 H14 0.9800 . ?
C15 C16 1.410(7) . ?
C15 H15 0.9800 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9800 . ?
C17 C18 1.396(6) . ?
C17 H17 0.9800 . ?
C18 H18 0.9800 . ?
C20 C21 1.467(5) . ?
C21 C25 1.431(5) . ?
C21 C22 1.432(5) . ?
C22 C23 1.415(6) . ?
C22 H22 0.9800 . ?
C23 C24 1.410(6) . ?
C23 H23 0.9800 . ?
C24 C25 1.413(5) . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 C30 1.413(6) . ?
C26 C27 1.417(6) . ?
C26 H26 0.9800 . ?
C27 C28 1.397(7) . ?
C27 H27 0.9800 . ?
C28 C29 1.403(6) . ?
C28 H28 0.9800 . ?
C29 C30 1.402(6) . ?
C29 H29 0.9800 . ?
C30 H30 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
C21 Fe2 C22 41.51(15) . . ?
C21 Fe2 C25 41.49(15) . . ?
C22 Fe2 C25 69.34(17) . . ?
C21 Fe2 C30 124.32(16) . . ?
C22 Fe2 C30 162.01(17) . . ?
C25 Fe2 C30 107.21(17) . . ?
C21 Fe2 C26 106.84(16) . . ?
C22 Fe2 C26 124.82(18) . . ?
C25 Fe2 C26 120.85(18) . . ?
C30 Fe2 C26 40.66(16) . . ?
C21 Fe2 C29 161.60(16) . . ?
C22 Fe2 C29 155.98(17) . . ?
C25 Fe2 C29 124.72(17) . . ?
C30 Fe2 C29 40.29(16) . . ?
C26 Fe2 C29 67.85(17) . . ?
C21 Fe2 C28 156.03(18) . . ?
C22 Fe2 C28 120.95(18) . . ?
C25 Fe2 C28 161.59(17) . . ?
C30 Fe2 C28 67.81(18) . . ?
C26 Fe2 C28 67.77(19) . . ?
C29 Fe2 C28 40.17(17) . . ?
C21 Fe2 C23 69.10(16) . . ?
C22 Fe2 C23 40.69(16) . . ?
C25 Fe2 C23 68.51(17) . . ?
C30 Fe2 C23 156.00(17) . . ?
C26 Fe2 C23 161.97(19) . . ?
C29 Fe2 C23 121.43(17) . . ?
C28 Fe2 C23 108.38(19) . . ?
C21 Fe2 C27 120.77(18) . . ?
C22 Fe2 C27 107.63(18) . . ?
C25 Fe2 C27 156.56(19) . . ?
C30 Fe2 C27 68.11(16) . . ?
C26 Fe2 C27 40.60(17) . . ?
C29 Fe2 C27 67.50(19) . . ?
C28 Fe2 C27 39.94(19) . . ?
C23 Fe2 C27 125.22(19) . . ?
C21 Fe2 C24 68.91(15) . . ?
C22 Fe2 C24 68.38(17) . . ?
C25 Fe2 C24 40.55(15) . . ?
C30 Fe2 C24 121.21(17) . . ?
C26 Fe2 C24 156.29(19) . . ?
C29 Fe2 C24 108.42(17) . . ?
C28 Fe2 C24 125.51(19) . . ?
C23 Fe2 C24 40.27(16) . . ?
C27 Fe2 C24 161.70(19) . . ?
C9 Fe1 C13 41.24(14) . . ?
C9 Fe1 C18 124.08(17) . . ?
C13 Fe1 C18 108.89(16) . . ?
C9 Fe1 C15 123.50(19) . . ?
C13 Fe1 C15 160.26(19) . . ?
C18 Fe1 C15 67.19(18) . . ?
C9 Fe1 C16 159.35(19) . . ?
C13 Fe1 C16 157.78(19) . . ?
C18 Fe1 C16 67.06(18) . . ?
C15 Fe1 C16 40.51(19) . . ?
C9 Fe1 C17 159.75(18) . . ?
C13 Fe1 C17 123.22(18) . . ?
C18 Fe1 C17 40.08(18) . . ?
C15 Fe1 C17 67.2(2) . . ?
C16 Fe1 C17 39.53(19) . . ?
C9 Fe1 C14 108.43(17) . . ?
C13 Fe1 C14 123.97(16) . . ?
C18 Fe1 C14 39.77(19) . . ?
C15 Fe1 C14 40.57(17) . . ?
C16 Fe1 C14 67.96(18) . . ?
C17 Fe1 C14 67.42(19) . . ?
C9 Fe1 C10 41.48(13) . . ?
C13 Fe1 C10 68.98(15) . . ?
C18 Fe1 C10 160.49(18) . . ?
C15 Fe1 C10 107.87(17) . . ?
C16 Fe1 C10 122.39(17) . . ?
C17 Fe1 C10 157.45(17) . . ?
C14 Fe1 C10 124.20(19) . . ?
C9 Fe1 C12 68.75(15) . . ?
C13 Fe1 C12 40.69(14) . . ?
C18 Fe1 C12 124.00(18) . . ?
C15 Fe1 C12 157.80(18) . . ?
C16 Fe1 C12 121.87(18) . . ?
C17 Fe1 C12 107.87(18) . . ?
C14 Fe1 C12 159.73(18) . . ?
C10 Fe1 C12 67.86(16) . . ?
C9 Fe1 C11 68.73(14) . . ?
C13 Fe1 C11 68.25(14) . . ?
C18 Fe1 C11 158.59(19) . . ?
C15 Fe1 C11 122.73(17) . . ?
C16 Fe1 C11 107.08(16) . . ?
C17 Fe1 C11 122.35(17) . . ?
C14 Fe1 C11 159.39(19) . . ?
C10 Fe1 C11 40.19(15) . . ?
C12 Fe1 C11 40.01(15) . . ?
C7 N1 C1 125.4(3) . . ?
C7 N1 H1 117.3 . . ?
C1 N1 H1 117.3 . . ?
C8 N2 C7 129.9(3) . . ?
C8 N2 H2 115.1 . . ?
C7 N2 H2 115.1 . . ?
C19 N3 C2 125.3(3) . . ?
C19 N3 H3 117.4 . . ?
C2 N3 H3 117.4 . . ?
C20 N4 C19 127.5(3) . . ?
C20 N4 H4 116.3 . . ?
C19 N4 H4 116.3 . . ?
N1 C1 C6 110.1(3) . . ?
N1 C1 C2 111.7(3) . . ?
C6 C1 C2 109.8(3) . . ?
N1 C1 H1A 108.4 . . ?
C6 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N3 C2 C3 108.7(3) . . ?
N3 C2 C1 112.3(3) . . ?
C3 C2 C1 110.0(3) . . ?
N3 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C4 C3 C2 111.7(3) . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
H3B C3 H3A 107.9 . . ?
C3 C4 C5 111.2(3) . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
H4B C4 H4A 108.0 . . ?
C6 C5 C4 110.9(3) . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5B C5 H5A 108.0 . . ?
C5 C6 C1 111.8(3) . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
H6B C6 H6A 107.9 . . ?
N1 C7 N2 116.0(3) . . ?
N1 C7 S1 126.7(3) . . ?
N2 C7 S1 117.2(3) . . ?
O1 C8 N2 121.9(3) . . ?
O1 C8 C9 123.4(3) . . ?
N2 C8 C9 114.8(3) . . ?
C13 C9 C10 107.1(3) . . ?
C13 C9 C8 129.6(3) . . ?
C10 C9 C8 123.2(3) . . ?
C13 C9 Fe1 69.6(2) . . ?
C10 C9 Fe1 70.08(19) . . ?
C8 C9 Fe1 123.2(2) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 Fe1 70.4(2) . . ?
C9 C10 Fe1 68.44(19) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C10 108.5(3) . . ?
C12 C11 Fe1 69.6(2) . . ?
C10 C11 Fe1 69.4(2) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe1 C11 H11 125.7 . . ?
C11 C12 C13 108.7(3) . . ?
C11 C12 Fe1 70.4(2) . . ?
C13 C12 Fe1 69.0(2) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Fe1 C12 H12 125.6 . . ?
C12 C13 C9 107.8(3) . . ?
C12 C13 Fe1 70.3(2) . . ?
C9 C13 Fe1 69.15(19) . . ?
C12 C13 H13 126.1 . . ?
C9 C13 H13 126.1 . . ?
Fe1 C13 H13 126.1 . . ?
C18 C14 C15 107.0(4) . . ?
C18 C14 Fe1 69.7(2) . . ?
C15 C14 Fe1 69.4(2) . . ?
C18 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
Fe1 C14 H14 126.5 . . ?
C16 C15 C14 107.7(4) . . ?
C16 C15 Fe1 69.8(3) . . ?
C14 C15 Fe1 70.0(2) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Fe1 C15 H15 126.1 . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 Fe1 70.3(3) . . ?
C15 C16 Fe1 69.6(2) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 126.0 . . ?
C16 C17 C18 108.3(4) . . ?
C16 C17 Fe1 70.1(3) . . ?
C18 C17 Fe1 69.7(3) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1 C17 H17 125.9 . . ?
C14 C18 C17 109.1(4) . . ?
C14 C18 Fe1 70.5(2) . . ?
C17 C18 Fe1 70.2(2) . . ?
C14 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
Fe1 C18 H18 125.5 . . ?
N3 C19 N4 115.9(3) . . ?
N3 C19 S2 125.8(3) . . ?
N4 C19 S2 118.3(3) . . ?
O2 C20 N4 122.7(3) . . ?
O2 C20 C21 121.1(4) . . ?
N4 C20 C21 116.2(3) . . ?
C25 C21 C22 107.2(3) . . ?
C25 C21 C20 130.1(4) . . ?
C22 C21 C20 122.2(4) . . ?
C25 C21 Fe2 69.6(2) . . ?
C22 C21 Fe2 69.6(2) . . ?
C20 C21 Fe2 119.5(2) . . ?
C23 C22 C21 108.0(4) . . ?
C23 C22 Fe2 70.4(2) . . ?
C21 C22 Fe2 68.9(2) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Fe2 C22 H22 126.0 . . ?
C24 C23 C22 108.4(4) . . ?
C24 C23 Fe2 70.2(2) . . ?
C22 C23 Fe2 68.9(2) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe2 C23 H23 125.8 . . ?
C23 C24 C25 108.4(4) . . ?
C23 C24 Fe2 69.5(2) . . ?
C25 C24 Fe2 68.7(2) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 H24 125.8 . . ?
Fe2 C24 H24 125.8 . . ?
C24 C25 C21 108.0(4) . . ?
C24 C25 Fe2 70.8(2) . . ?
C21 C25 Fe2 68.9(2) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C30 C26 C27 107.6(4) . . ?
C30 C26 Fe2 69.4(2) . . ?
C27 C26 Fe2 70.1(2) . . ?
C30 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
Fe2 C26 H26 126.2 . . ?
C28 C27 C26 107.8(4) . . ?
C28 C27 Fe2 69.9(2) . . ?
C26 C27 Fe2 69.3(2) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Fe2 C27 H27 126.1 . . ?
C27 C28 C29 108.5(4) . . ?
C27 C28 Fe2 70.2(3) . . ?
C29 C28 Fe2 69.9(2) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
Fe2 C28 H28 125.8 . . ?
C30 C29 C28 108.2(4) . . ?
C30 C29 Fe2 69.4(2) . . ?
C28 C29 Fe2 70.0(2) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
Fe2 C29 H29 125.9 . . ?
C29 C30 C26 107.9(4) . . ?
C29 C30 Fe2 70.3(2) . . ?
C26 C30 Fe2 69.9(2) . . ?
C29 C30 H30 126.0 . . ?
C26 C30 H30 126.0 . . ?
Fe2 C30 H30 126.0 . . ?

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
C7 N1 C1 C6 128.1(4) . . . . ?
C7 N1 C1 C2 -109.7(4) . . . . ?
C19 N3 C2 C3 136.6(3) . . . . ?
C19 N3 C2 C1 -101.5(4) . . . . ?
N1 C1 C2 N3 58.6(4) . . . . ?
C6 C1 C2 N3 -179.0(3) . . . . ?
N1 C1 C2 C3 179.7(3) . . . . ?
C6 C1 C2 C3 -57.8(4) . . . . ?
N3 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C4 57.7(4) . . . . ?
C2 C3 C4 C5 -55.6(4) . . . . ?
C3 C4 C5 C6 53.7(5) . . . . ?
C4 C5 C6 C1 -55.2(5) . . . . ?
N1 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C5 57.4(4) . . . . ?
C1 N1 C7 N2 -179.3(3) . . . . ?
C1 N1 C7 S1 -1.5(5) . . . . ?
C8 N2 C7 N1 4.2(5) . . . . ?
C8 N2 C7 S1 -173.8(3) . . . . ?
C7 N2 C8 O1 -1.6(6) . . . . ?
C7 N2 C8 C9 177.7(3) . . . . ?
O1 C8 C9 C13 168.1(4) . . . . ?
N2 C8 C9 C13 -11.2(5) . . . . ?
O1 C8 C9 C10 -15.2(5) . . . . ?
N2 C8 C9 C10 165.5(3) . . . . ?
O1 C8 C9 Fe1 -101.8(4) . . . . ?
N2 C8 C9 Fe1 78.9(4) . . . . ?
C13 C9 C10 C11 0.5(4) . . . . ?
C8 C9 C10 C11 -176.9(3) . . . . ?
Fe1 C9 C10 C11 -59.6(2) . . . . ?
C13 C9 C10 Fe1 60.0(2) . . . . ?
C8 C9 C10 Fe1 -117.3(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
Fe1 C10 C11 C12 -58.7(3) . . . . ?
C9 C10 C11 Fe1 58.4(2) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
Fe1 C11 C12 C13 -58.5(2) . . . . ?
C10 C11 C12 Fe1 58.7(3) . . . . ?
C11 C12 C13 C9 0.2(4) . . . . ?
Fe1 C12 C13 C9 -59.2(2) . . . . ?
C11 C12 C13 Fe1 59.4(2) . . . . ?
C10 C9 C13 C12 -0.4(4) . . . . ?
C8 C9 C13 C12 176.7(3) . . . . ?
Fe1 C9 C13 C12 59.9(2) . . . . ?
C10 C9 C13 Fe1 -60.3(2) . . . . ?
C8 C9 C13 Fe1 116.8(4) . . . . ?
C18 C14 C15 C16 0.0(5) . . . . ?
Fe1 C14 C15 C16 59.9(3) . . . . ?
C18 C14 C15 Fe1 -59.9(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
Fe1 C15 C16 C17 60.2(3) . . . . ?
C14 C15 C16 Fe1 -60.0(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
Fe1 C16 C17 C18 59.5(3) . . . . ?
C15 C16 C17 Fe1 -59.7(3) . . . . ?
C15 C14 C18 C17 -0.2(5) . . . . ?
Fe1 C14 C18 C17 -59.9(3) . . . . ?
C15 C14 C18 Fe1 59.7(3) . . . . ?
C16 C17 C18 C14 0.3(5) . . . . ?
Fe1 C17 C18 C14 60.0(3) . . . . ?
C16 C17 C18 Fe1 -59.8(3) . . . . ?
C2 N3 C19 N4 -174.2(3) . . . . ?
C2 N3 C19 S2 6.7(5) . . . . ?
C20 N4 C19 N3 0.5(5) . . . . ?
C20 N4 C19 S2 179.7(3) . . . . ?
C19 N4 C20 O2 5.0(6) . . . . ?
C19 N4 C20 C21 -174.1(3) . . . . ?
O2 C20 C21 C25 177.0(4) . . . . ?
N4 C20 C21 C25 -4.0(6) . . . . ?
O2 C20 C21 C22 -12.4(6) . . . . ?
N4 C20 C21 C22 166.6(3) . . . . ?
O2 C20 C21 Fe2 -95.7(4) . . . . ?
N4 C20 C21 Fe2 83.3(4) . . . . ?
C25 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 C23 -172.5(3) . . . . ?
Fe2 C21 C22 C23 -59.8(3) . . . . ?
C25 C21 C22 Fe2 59.8(2) . . . . ?
C20 C21 C22 Fe2 -112.7(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
Fe2 C22 C23 C24 -59.3(3) . . . . ?
C21 C22 C23 Fe2 58.8(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
Fe2 C23 C24 C25 -57.8(3) . . . . ?
C22 C23 C24 Fe2 58.5(3) . . . . ?
C23 C24 C25 C21 -0.7(4) . . . . ?
Fe2 C24 C25 C21 -59.0(2) . . . . ?
C23 C24 C25 Fe2 58.3(3) . . . . ?
C22 C21 C25 C24 0.4(4) . . . . ?
C20 C21 C25 C24 172.1(4) . . . . ?
Fe2 C21 C25 C24 60.2(3) . . . . ?
C22 C21 C25 Fe2 -59.7(3) . . . . ?
C20 C21 C25 Fe2 111.9(4) . . . . ?
C30 C26 C27 C28 -0.1(5) . . . . ?
Fe2 C26 C27 C28 59.4(3) . . . . ?
C30 C26 C27 Fe2 -59.6(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
Fe2 C27 C28 C29 59.6(3) . . . . ?
C26 C27 C28 Fe2 -59.0(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
Fe2 C28 C29 C30 59.0(3) . . . . ?
C27 C28 C29 Fe2 -59.8(3) . . . . ?
C28 C29 C30 C26 0.7(4) . . . . ?
Fe2 C29 C30 C26 60.1(3) . . . . ?
C28 C29 C30 Fe2 -59.4(3) . . . . ?
C27 C26 C30 C29 -0.3(4) . . . . ?
Fe2 C26 C30 C29 -60.4(3) . . . . ?
C27 C26 C30 Fe2 60.0(3) . . . . ?

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
C25 H25 S1 0.98 2.87 3.822(4) 163.3 3_656
N4 H4 S1 0.86 2.80 3.630(3) 161.5 3_656
N3 H3 O2 0.86 1.94 2.635(4) 136.5 .
N1 H1 O1 0.86 2.00 2.688(4) 136.5 .

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_s376b
_database_code_depnum_ccdc_archive 'CCDC 1514264'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          461-463
_chemical_formula_moiety         'C30 H32 Fe2 N4 O2 S2'
_chemical_formula_sum            'C30 H32 Fe2 N4 O2 S2'
_chemical_formula_weight         656.41

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.7134(8)
_cell_length_b                   14.5357(12)
_cell_length_c                   20.8935(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2950.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5092
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      19.94

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31790
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5232
_reflns_number_gt                4340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0218P)²+0.5910P] 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_abs_structure_details 
;
 Flack x determined using 1630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5232
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O1 O 0.4111(3) 0.5972(3) 0.56056(16) 0.0563(10) Uani 1 1 d . . . . .
Fe1 Fe 0.77139(6) 0.70960(4) 0.57968(3) 0.03865(17) Uani 1 1 d . . . . .
Fe2 Fe 0.67897(7) 0.66463(5) 0.92220(3) 0.04175(18) Uani 1 1 d . . . . .
N1 N 0.3191(4) 0.4991(2) 0.66048(16) 0.0371(9) Uani 1 1 d . . . . .
H1 H 0.3021 0.5365 0.6296 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5449(4) 0.5215(3) 0.63285(17) 0.0394(10) Uani 1 1 d . . . . .
H2 H 0.6294 0.5119 0.6432 0.047 Uiso 1 1 calc R U . . .
N3 N 0.2249(4) 0.5779(2) 0.78169(17) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.2416 0.5478 0.8163 0.050 Uiso 1 1 calc R U . . .
N4 N 0.3617(4) 0.6892(3) 0.82760(18) 0.0464(10) Uani 1 1 d . . . . .
H4 H 0.4020 0.7415 0.8234 0.056 Uiso 1 1 calc R U . . .
O2 O 0.3204(4) 0.5737(3) 0.89948(15) 0.0652(10) Uani 1 1 d . . . . .
S1 S 0.50861(13) 0.40898(9) 0.72867(6) 0.0500(3) Uani 1 1 d . . . . .
C1 C 0.2018(4) 0.4622(3) 0.69535(19) 0.0343(10) Uani 1 1 d . . . . .
H1A H 0.2349 0.4136 0.7240 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1316(4) 0.5358(3) 0.7357(2) 0.0352(10) Uani 1 1 d . . . . .
H2A H 0.0973 0.5840 0.7070 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0106(4) 0.4953(3) 0.7713(2) 0.0445(12) Uani 1 1 d . . . . .
H3B H -0.0342 0.5433 0.7960 0.053 Uiso 1 1 calc R U . . .
H3A H 0.0435 0.4490 0.8011 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0928(5) 0.4522(3) 0.7263(3) 0.0505(13) Uani 1 1 d . . . . .
H4A H -0.1334 0.4997 0.6997 0.061 Uiso 1 1 calc R U . . .
H4B H -0.1660 0.4239 0.7510 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0258(5) 0.3803(3) 0.6841(2) 0.0518(14) Uani 1 1 d . . . . .
H5B H -0.0922 0.3580 0.6531 0.062 Uiso 1 1 calc R U . . .
H5A H 0.0034 0.3286 0.7102 0.062 Uiso 1 1 calc R U . . .
C6 C 0.0980(5) 0.4203(3) 0.6493(2) 0.0467(12) Uani 1 1 d . . . . .
H6B H 0.1425 0.3721 0.6247 0.056 Uiso 1 1 calc R U . . .
H6A H 0.0670 0.4672 0.6196 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4488(5) 0.4799(3) 0.6723(2) 0.0343(11) Uani 1 1 d . . . . .
C13 C 0.7895(5) 0.5745(3) 0.5568(2) 0.0403(11) Uani 1 1 d . . . . .
H13 H 0.8186 0.5249 0.5856 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6573(5) 0.6784(3) 0.5007(2) 0.0445(12) Uani 1 1 d . . . . .
H10 H 0.5783 0.7133 0.4845 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7962(5) 0.6909(3) 0.4828(2) 0.0469(13) Uani 1 1 d . . . . .
H11 H 0.8308 0.7368 0.4525 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8761(5) 0.6277(3) 0.5170(2) 0.0480(13) Uani 1 1 d . . . . .
H12 H 0.9765 0.6221 0.5144 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6944(7) 0.8282(4) 0.6182(3) 0.0692(17) Uani 1 1 d . . . . .
H14 H 0.6153 0.8633 0.6023 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8324(7) 0.8399(4) 0.5999(3) 0.0665(17) Uani 1 1 d . . . . .
H15 H 0.8664 0.8848 0.5688 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9117(6) 0.7790(5) 0.6336(3) 0.0679(17) Uani 1 1 d . . . . .
H16 H 1.0120 0.7729 0.6307 0.081 Uiso 1 1 calc R U . . .
C17 C 0.8253(7) 0.7274(4) 0.6727(2) 0.0641(16) Uani 1 1 d . . . . .
H17 H 0.8547 0.6786 0.7020 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6908(6) 0.7563(4) 0.6636(3) 0.0649(17) Uani 1 1 d . . . . .
H18 H 0.6089 0.7325 0.6854 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3797(5) 0.6454(4) 0.8859(2) 0.0478(13) Uani 1 1 d . . . . .
C21 C 0.4760(5) 0.6890(3) 0.9308(2) 0.0435(12) Uani 1 1 d . . . . .
C25 C 0.5502(5) 0.7736(3) 0.9255(2) 0.0485(12) Uani 1 1 d . . . . .
H25 H 0.5383 0.8199 0.8918 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6417(5) 0.7791(4) 0.9770(2) 0.0552(14) Uani 1 1 d . . . . .
H24 H 0.7070 0.8292 0.9849 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6287(5) 0.6988(5) 1.0142(2) 0.0615(16) Uani 1 1 d . . . . .
H23 H 0.6826 0.6839 1.0524 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5261(5) 0.6429(4) 0.9864(2) 0.0555(15) Uani 1 1 d . . . . .
H22 H 0.4950 0.5830 1.0023 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7049(6) 0.5924(4) 0.8399(3) 0.0631(15) Uani 1 1 d . . . . .
H26 H 0.6327 0.5760 0.8091 0.076 Uiso 1 1 calc R U . . .
C30 C 0.7860(5) 0.6735(4) 0.8391(2) 0.0536(13) Uani 1 1 d . . . . .
H30 H 0.7795 0.7234 0.8077 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8778(5) 0.6693(4) 0.8905(2) 0.0554(14) Uani 1 1 d . . . . .
H29 H 0.9464 0.7161 0.9018 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8542(6) 0.5868(4) 0.9233(3) 0.0677(16) Uani 1 1 d . . . . .
H28 H 0.9032 0.5663 0.9617 0.081 Uiso 1 1 calc R U . . .
C27 C 0.7488(7) 0.5388(4) 0.8925(3) 0.0740(19) Uani 1 1 d . . . . .
H27 H 0.7116 0.4789 0.9052 0.089 Uiso 1 1 calc R U . . .
S2 S 0.28088(15) 0.72452(9) 0.70948(6) 0.0558(4) Uani 1 1 d . . . . .
C19 C 0.2860(5) 0.6586(3) 0.7747(2) 0.0411(11) Uani 1 1 d . . . . .
C8 C 0.5256(5) 0.5764(3) 0.5790(2) 0.0379(10) Uani 1 1 d . . . . .
C9 C 0.6525(5) 0.6056(3) 0.5471(2) 0.0361(11) Uani 1 1 d . . . . .


_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
O1 C8 1.215(5) . ?
Fe1 C9 2.021(4) . ?
Fe1 C15 2.028(5) . ?
Fe1 C13 2.029(4) . ?
Fe1 C17 2.030(5) . ?
Fe1 C16 2.036(6) . ?
Fe1 C18 2.037(5) . ?
Fe1 C10 2.038(5) . ?
Fe1 C12 2.042(5) . ?
Fe1 C14 2.044(5) . ?
Fe1 C11 2.056(4) . ?
Fe2 C21 2.011(5) . ?
Fe2 C25 2.019(5) . ?
Fe2 C22 2.025(5) . ?
Fe2 C30 2.028(5) . ?
Fe2 C26 2.031(5) . ?
Fe2 C29 2.043(5) . ?
Fe2 C28 2.044(5) . ?
Fe2 C23 2.044(5) . ?
Fe2 C27 2.047(5) . ?
Fe2 C24 2.052(5) . ?
N1 C7 1.314(5) . ?
N1 C1 1.454(5) . ?
N1 H1 0.8600 . ?
N2 C7 1.384(5) . ?
N2 C8 1.392(5) . ?
N2 H2 0.8600 . ?
N3 C19 1.323(5) . ?
N3 C2 1.455(5) . ?
N3 H3 0.8600 . ?
N4 C20 1.385(6) . ?
N4 C19 1.400(5) . ?
N4 H4 0.8600 . ?
O2 C20 1.224(6) . ?
S1 C7 1.670(4) . ?
C1 C6 1.521(6) . ?
C1 C2 1.523(6) . ?
C1 H1A 0.9800 . ?
C2 C3 1.511(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.512(6) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 C5 1.514(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.522(6) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C13 C12 1.413(6) . ?
C13 C9 1.420(6) . ?
C13 H13 0.9800 . ?
C10 C11 1.412(6) . ?
C10 C9 1.435(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.399(7) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C14 C15 1.404(8) . ?
C14 C18 1.412(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.368(8) . ?
C15 H15 0.9800 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9800 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9800 . ?
C18 H18 0.9800 . ?
C20 C21 1.470(6) . ?
C21 C22 1.427(6) . ?
C21 C25 1.428(6) . ?
C25 C24 1.399(6) . ?
C25 H25 0.9800 . ?
C24 C23 1.407(7) . ?
C24 H24 0.9800 . ?
C23 C22 1.411(7) . ?
C23 H23 0.9800 . ?
C22 H22 0.9800 . ?
C26 C27 1.413(7) . ?
C26 C30 1.418(7) . ?
C26 H26 0.9800 . ?
C30 C29 1.398(7) . ?
C30 H30 0.9800 . ?
C29 C28 1.400(7) . ?
C29 H29 0.9800 . ?
C28 C27 1.396(8) . ?
C28 H28 0.9800 . ?
C27 H27 0.9800 . ?
S2 C19 1.667(5) . ?
C8 C9 1.465(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C15 159.3(2) . . ?
C9 Fe1 C13 41.06(17) . . ?
C15 Fe1 C13 158.0(2) . . ?
C9 Fe1 C17 124.4(2) . . ?
C15 Fe1 C17 66.8(2) . . ?
C13 Fe1 C17 109.1(2) . . ?
C9 Fe1 C16 160.0(2) . . ?
C15 Fe1 C16 39.4(2) . . ?
C13 Fe1 C16 123.5(2) . . ?
C17 Fe1 C16 40.0(2) . . ?
C9 Fe1 C18 108.7(2) . . ?
C15 Fe1 C18 67.8(2) . . ?
C13 Fe1 C18 124.0(2) . . ?
C17 Fe1 C18 39.8(2) . . ?
C16 Fe1 C18 67.4(2) . . ?
C9 Fe1 C10 41.40(17) . . ?
C15 Fe1 C10 122.4(2) . . ?
C13 Fe1 C10 68.98(19) . . ?
C17 Fe1 C10 160.7(2) . . ?
C16 Fe1 C10 157.2(2) . . ?
C18 Fe1 C10 124.2(2) . . ?
C9 Fe1 C12 68.41(19) . . ?
C15 Fe1 C12 122.2(2) . . ?
C13 Fe1 C12 40.64(17) . . ?
C17 Fe1 C12 124.1(2) . . ?
C16 Fe1 C12 108.1(2) . . ?
C18 Fe1 C12 159.8(2) . . ?
C10 Fe1 C12 67.8(2) . . ?
C9 Fe1 C14 123.7(2) . . ?
C15 Fe1 C14 40.3(2) . . ?
C13 Fe1 C14 160.2(2) . . ?
C17 Fe1 C14 67.0(2) . . ?
C16 Fe1 C14 67.0(2) . . ?
C18 Fe1 C14 40.5(2) . . ?
C10 Fe1 C14 107.9(2) . . ?
C12 Fe1 C14 157.9(2) . . ?
C9 Fe1 C11 68.66(18) . . ?
C15 Fe1 C11 107.1(2) . . ?
C13 Fe1 C11 68.29(18) . . ?
C17 Fe1 C11 158.3(2) . . ?
C16 Fe1 C11 122.1(2) . . ?
C18 Fe1 C11 159.5(2) . . ?
C10 Fe1 C11 40.34(18) . . ?
C12 Fe1 C11 39.92(18) . . ?
C14 Fe1 C11 122.8(2) . . ?
C21 Fe2 C25 41.52(18) . . ?
C21 Fe2 C22 41.40(19) . . ?
C25 Fe2 C22 69.3(2) . . ?
C21 Fe2 C30 124.6(2) . . ?
C25 Fe2 C30 107.3(2) . . ?
C22 Fe2 C30 162.3(2) . . ?
C21 Fe2 C26 106.8(2) . . ?
C25 Fe2 C26 120.7(2) . . ?
C22 Fe2 C26 124.8(2) . . ?
C30 Fe2 C26 40.9(2) . . ?
C21 Fe2 C29 161.8(2) . . ?
C25 Fe2 C29 124.8(2) . . ?
C22 Fe2 C29 155.9(2) . . ?
C30 Fe2 C29 40.16(19) . . ?
C26 Fe2 C29 68.0(2) . . ?
C21 Fe2 C28 155.9(2) . . ?
C25 Fe2 C28 161.7(2) . . ?
C22 Fe2 C28 121.1(2) . . ?
C30 Fe2 C28 67.5(2) . . ?
C26 Fe2 C28 67.7(2) . . ?
C29 Fe2 C28 40.1(2) . . ?
C21 Fe2 C23 68.8(2) . . ?
C25 Fe2 C23 68.3(2) . . ?
C22 Fe2 C23 40.6(2) . . ?
C30 Fe2 C23 155.8(2) . . ?
C26 Fe2 C23 162.1(3) . . ?
C29 Fe2 C23 121.5(2) . . ?
C28 Fe2 C23 108.8(2) . . ?
C21 Fe2 C27 120.6(2) . . ?
C25 Fe2 C27 156.4(2) . . ?
C22 Fe2 C27 107.7(2) . . ?
C30 Fe2 C27 68.1(2) . . ?
C26 Fe2 C27 40.5(2) . . ?
C29 Fe2 C27 67.6(2) . . ?
C28 Fe2 C27 39.9(2) . . ?
C23 Fe2 C27 125.6(3) . . ?
C21 Fe2 C24 68.54(19) . . ?
C25 Fe2 C24 40.19(18) . . ?
C22 Fe2 C24 68.2(2) . . ?
C30 Fe2 C24 121.1(2) . . ?
C26 Fe2 C24 156.0(2) . . ?
C29 Fe2 C24 108.7(2) . . ?
C28 Fe2 C24 126.1(2) . . ?
C23 Fe2 C24 40.2(2) . . ?
C27 Fe2 C24 162.2(3) . . ?
C7 N1 C1 125.4(4) . . ?
C7 N1 H1 117.3 . . ?
C1 N1 H1 117.3 . . ?
C7 N2 C8 129.8(4) . . ?
C7 N2 H2 115.1 . . ?
C8 N2 H2 115.1 . . ?
C19 N3 C2 125.4(4) . . ?
C19 N3 H3 117.3 . . ?
C2 N3 H3 117.3 . . ?
C20 N4 C19 127.9(4) . . ?
C20 N4 H4 116.1 . . ?
C19 N4 H4 116.1 . . ?
N1 C1 C6 110.5(3) . . ?
N1 C1 C2 111.7(3) . . ?
C6 C1 C2 109.6(4) . . ?
N1 C1 H1A 108.4 . . ?
C6 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N3 C2 C3 108.8(4) . . ?
N3 C2 C1 112.5(3) . . ?
C3 C2 C1 110.3(4) . . ?
N3 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C2 C3 C4 111.8(4) . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
H3B C3 H3A 107.9 . . ?
C3 C4 C5 111.3(4) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.8(4) . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
H5B C5 H5A 108.1 . . ?
C1 C6 C5 112.0(4) . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
H6B C6 H6A 107.9 . . ?
N1 C7 N2 116.3(4) . . ?
N1 C7 S1 126.7(3) . . ?
N2 C7 S1 117.0(3) . . ?
C12 C13 C9 107.4(4) . . ?
C12 C13 Fe1 70.2(3) . . ?
C9 C13 Fe1 69.2(3) . . ?
C12 C13 H13 126.3 . . ?
C9 C13 H13 126.3 . . ?
Fe1 C13 H13 126.3 . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 Fe1 70.5(3) . . ?
C9 C10 Fe1 68.7(3) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C10 108.1(4) . . ?
C12 C11 Fe1 69.5(3) . . ?
C10 C11 Fe1 69.2(3) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Fe1 C11 H11 125.9 . . ?
C11 C12 C13 109.2(4) . . ?
C11 C12 Fe1 70.6(3) . . ?
C13 C12 Fe1 69.2(3) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
Fe1 C12 H12 125.4 . . ?
C15 C14 C18 107.2(5) . . ?
C15 C14 Fe1 69.2(3) . . ?
C18 C14 Fe1 69.5(3) . . ?
C15 C14 H14 126.4 . . ?
C18 C14 H14 126.4 . . ?
Fe1 C14 H14 126.4 . . ?
C16 C15 C14 108.7(5) . . ?
C16 C15 Fe1 70.6(3) . . ?
C14 C15 Fe1 70.4(3) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Fe1 C15 H15 125.7 . . ?
C15 C16 C17 108.1(6) . . ?
C15 C16 Fe1 70.0(3) . . ?
C17 C16 Fe1 69.8(3) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 125.9 . . ?
C18 C17 C16 108.9(5) . . ?
C18 C17 Fe1 70.3(3) . . ?
C16 C17 Fe1 70.2(3) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Fe1 C17 H17 125.5 . . ?
C17 C18 C14 107.1(5) . . ?
C17 C18 Fe1 69.8(3) . . ?
C14 C18 Fe1 70.0(3) . . ?
C17 C18 H18 126.4 . . ?
C14 C18 H18 126.4 . . ?
Fe1 C18 H18 126.4 . . ?
O2 C20 N4 122.5(4) . . ?
O2 C20 C21 121.2(5) . . ?
N4 C20 C21 116.3(5) . . ?
C22 C21 C25 107.2(4) . . ?
C22 C21 C20 122.3(5) . . ?
C25 C21 C20 130.0(5) . . ?
C22 C21 Fe2 69.8(3) . . ?
C25 C21 Fe2 69.6(3) . . ?
C20 C21 Fe2 119.4(3) . . ?
C24 C25 C21 108.0(5) . . ?
C24 C25 Fe2 71.2(3) . . ?
C21 C25 Fe2 68.9(3) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C25 C24 C23 108.7(5) . . ?
C25 C24 Fe2 68.7(3) . . ?
C23 C24 Fe2 69.6(3) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
Fe2 C24 H24 125.6 . . ?
C24 C23 C22 108.3(5) . . ?
C24 C23 Fe2 70.2(3) . . ?
C22 C23 Fe2 69.0(3) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe2 C23 H23 125.8 . . ?
C23 C22 C21 107.7(5) . . ?
C23 C22 Fe2 70.4(3) . . ?
C21 C22 Fe2 68.8(3) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe2 C22 H22 126.1 . . ?
C27 C26 C30 107.4(5) . . ?
C27 C26 Fe2 70.3(3) . . ?
C30 C26 Fe2 69.4(3) . . ?
C27 C26 H26 126.3 . . ?
C30 C26 H26 126.3 . . ?
Fe2 C26 H26 126.3 . . ?
C29 C30 C26 108.1(5) . . ?
C29 C30 Fe2 70.5(3) . . ?
C26 C30 Fe2 69.7(3) . . ?
C29 C30 H30 126.0 . . ?
C26 C30 H30 126.0 . . ?
Fe2 C30 H30 126.0 . . ?
C30 C29 C28 107.9(5) . . ?
C30 C29 Fe2 69.3(3) . . ?
C28 C29 Fe2 70.0(3) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Fe2 C29 H29 126.0 . . ?
C27 C28 C29 108.8(5) . . ?
C27 C28 Fe2 70.2(3) . . ?
C29 C28 Fe2 70.0(3) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 H28 125.6 . . ?
Fe2 C28 H28 125.6 . . ?
C28 C27 C26 107.8(5) . . ?
C28 C27 Fe2 69.9(3) . . ?
C26 C27 Fe2 69.1(3) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Fe2 C27 H27 126.1 . . ?
N3 C19 N4 115.5(4) . . ?
N3 C19 S2 125.9(3) . . ?
N4 C19 S2 118.6(3) . . ?
O1 C8 N2 121.5(4) . . ?
O1 C8 C9 123.6(4) . . ?
N2 C8 C9 114.9(4) . . ?
C13 C9 C10 107.5(4) . . ?
C13 C9 C8 129.1(4) . . ?
C10 C9 C8 123.3(4) . . ?
C13 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 Fe1 123.0(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
C7 N1 C1 C6 -127.7(5) . . . . ?
C7 N1 C1 C2 110.1(5) . . . . ?
C19 N3 C2 C3 -136.8(4) . . . . ?
C19 N3 C2 C1 100.7(5) . . . . ?
N1 C1 C2 N3 -58.2(5) . . . . ?
C6 C1 C2 N3 179.1(4) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 57.4(5) . . . . ?
N3 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C3 C4 -57.6(5) . . . . ?
C2 C3 C4 C5 55.8(6) . . . . ?
C3 C4 C5 C6 -53.8(6) . . . . ?
N1 C1 C6 C5 179.6(4) . . . . ?
C2 C1 C6 C5 -57.0(5) . . . . ?
C4 C5 C6 C1 55.4(6) . . . . ?
C1 N1 C7 N2 179.2(4) . . . . ?
C1 N1 C7 S1 0.7(6) . . . . ?
C8 N2 C7 N1 -5.0(7) . . . . ?
C8 N2 C7 S1 173.7(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
Fe1 C10 C11 C12 58.8(3) . . . . ?
C9 C10 C11 Fe1 -58.8(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
Fe1 C11 C12 C13 58.5(3) . . . . ?
C10 C11 C12 Fe1 -58.6(3) . . . . ?
C9 C13 C12 C11 0.0(5) . . . . ?
Fe1 C13 C12 C11 -59.4(3) . . . . ?
C9 C13 C12 Fe1 59.4(3) . . . . ?
C18 C14 C15 C16 -1.2(6) . . . . ?
Fe1 C14 C15 C16 -60.5(4) . . . . ?
C18 C14 C15 Fe1 59.3(4) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
Fe1 C15 C16 C17 -59.6(4) . . . . ?
C14 C15 C16 Fe1 60.4(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
Fe1 C16 C17 C18 -59.9(4) . . . . ?
C15 C16 C17 Fe1 59.8(4) . . . . ?
C16 C17 C18 C14 -0.6(6) . . . . ?
Fe1 C17 C18 C14 -60.4(4) . . . . ?
C16 C17 C18 Fe1 59.8(4) . . . . ?
C15 C14 C18 C17 1.1(6) . . . . ?
Fe1 C14 C18 C17 60.3(4) . . . . ?
C15 C14 C18 Fe1 -59.2(4) . . . . ?
C19 N4 C20 O2 -5.0(8) . . . . ?
C19 N4 C20 C21 174.1(4) . . . . ?
O2 C20 C21 C22 12.3(7) . . . . ?
N4 C20 C21 C22 -166.8(4) . . . . ?
O2 C20 C21 C25 -177.0(5) . . . . ?
N4 C20 C21 C25 3.9(7) . . . . ?
O2 C20 C21 Fe2 95.9(5) . . . . ?
N4 C20 C21 Fe2 -83.3(5) . . . . ?
C22 C21 C25 C24 -0.7(5) . . . . ?
C20 C21 C25 C24 -172.5(5) . . . . ?
Fe2 C21 C25 C24 -60.7(3) . . . . ?
C22 C21 C25 Fe2 60.0(3) . . . . ?
C20 C21 C25 Fe2 -111.8(5) . . . . ?
C21 C25 C24 C23 1.1(5) . . . . ?
Fe2 C25 C24 C23 -58.2(4) . . . . ?
C21 C25 C24 Fe2 59.3(3) . . . . ?
C25 C24 C23 C22 -1.0(6) . . . . ?
Fe2 C24 C23 C22 -58.7(4) . . . . ?
C25 C24 C23 Fe2 57.6(3) . . . . ?
C24 C23 C22 C21 0.6(6) . . . . ?
Fe2 C23 C22 C21 -58.8(3) . . . . ?
C24 C23 C22 Fe2 59.4(4) . . . . ?
C25 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C23 172.6(4) . . . . ?
Fe2 C21 C22 C23 59.9(4) . . . . ?
C25 C21 C22 Fe2 -59.8(3) . . . . ?
C20 C21 C22 Fe2 112.8(4) . . . . ?
C27 C26 C30 C29 0.0(6) . . . . ?
Fe2 C26 C30 C29 60.3(3) . . . . ?
C27 C26 C30 Fe2 -60.4(4) . . . . ?
C26 C30 C29 C28 -0.3(6) . . . . ?
Fe2 C30 C29 C28 59.5(4) . . . . ?
C26 C30 C29 Fe2 -59.8(3) . . . . ?
C30 C29 C28 C27 0.5(6) . . . . ?
Fe2 C29 C28 C27 59.6(4) . . . . ?
C30 C29 C28 Fe2 -59.1(4) . . . . ?
C29 C28 C27 C26 -0.5(6) . . . . ?
Fe2 C28 C27 C26 59.0(4) . . . . ?
C29 C28 C27 Fe2 -59.5(4) . . . . ?
C30 C26 C27 C28 0.3(6) . . . . ?
Fe2 C26 C27 C28 -59.5(4) . . . . ?
C30 C26 C27 Fe2 59.8(3) . . . . ?
C2 N3 C19 N4 174.5(4) . . . . ?
C2 N3 C19 S2 -5.9(7) . . . . ?
C20 N4 C19 N3 -0.2(7) . . . . ?
C20 N4 C19 S2 -179.8(4) . . . . ?
C7 N2 C8 O1 2.2(8) . . . . ?
C7 N2 C8 C9 -177.4(4) . . . . ?
C12 C13 C9 C10 0.0(5) . . . . ?
Fe1 C13 C9 C10 60.0(3) . . . . ?
C12 C13 C9 C8 -176.6(4) . . . . ?
Fe1 C13 C9 C8 -116.6(5) . . . . ?
C12 C13 C9 Fe1 -60.0(3) . . . . ?
C11 C10 C9 C13 0.0(5) . . . . ?
Fe1 C10 C9 C13 -59.9(3) . . . . ?
C11 C10 C9 C8 176.8(4) . . . . ?
Fe1 C10 C9 C8 116.9(4) . . . . ?
C11 C10 C9 Fe1 59.9(3) . . . . ?
O1 C8 C9 C13 -168.5(5) . . . . ?
N2 C8 C9 C13 11.1(7) . . . . ?
O1 C8 C9 C10 15.4(7) . . . . ?
N2 C8 C9 C10 -165.0(4) . . . . ?
O1 C8 C9 Fe1 101.8(5) . . . . ?
N2 C8 C9 Fe1 -78.7(5) . . . . ?

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
C1 H1A S1 0.98 2.66 3.157(4) 111.6 .
N4 H4 S1 0.86 2.80 3.630(4) 161.5 3_656
N3 H3 O2 0.86 1.94 2.631(5) 136.9 .
N1 H1 O1 0.86 1.99 2.682(5) 136.1 .

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.046

