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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1560801'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-12-22 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            'C26 H24 Fe N2 O S'
_chemical_formula_weight         468.38

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

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

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

_cell_length_a                   10.4645(7)
_cell_length_b                   10.7912(8)
_cell_length_c                   10.9044(8)
_cell_angle_alpha                86.572(3)
_cell_angle_beta                 70.736(2)
_cell_angle_gamma                67.142(3)
_cell_volume                     1067.83(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.802
_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                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12521
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4627
_reflns_number_gt                4103
_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-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)+(0.0466P)²+0.3550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4627
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0939
_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 -0.45460(2) 0.90414(2) 0.73829(2) 0.03280(10) Uani 1 1 d . . . . .
S1 S 0.30267(5) 0.62689(6) 0.13827(5) 0.04735(15) Uani 1 1 d . . . . .
O1 O 0.59037(15) 0.55186(18) 0.38860(13) 0.0531(4) Uani 1 1 d . . . . .
N1 N 0.32320(16) 0.62284(16) 0.37599(14) 0.0374(3) Uani 1 1 d . . . . .
H1A H 0.3800 0.5922 0.4221 0.045 Uiso 1 1 calc R U . . .
N2 N 0.53947(15) 0.52846(15) 0.20581(14) 0.0342(3) Uani 1 1 d . . . . .
H2A H 0.5802 0.4946 0.1263 0.041 Uiso 1 1 calc R U . . .
C1 C -0.3870(2) 0.7008(2) 0.7130(2) 0.0509(5) Uani 1 1 d . . . . .
H1 H -0.2907 0.6405 0.6728 0.061 Uiso 1 1 calc R U . . .
C2 C -0.4915(3) 0.7655(2) 0.6507(2) 0.0513(5) Uani 1 1 d . . . . .
H2 H -0.4766 0.7548 0.5624 0.062 Uiso 1 1 calc R U . . .
C3 C -0.6221(2) 0.8494(2) 0.7457(2) 0.0515(5) Uani 1 1 d . . . . .
H3 H -0.7087 0.9045 0.7311 0.062 Uiso 1 1 calc R U . . .
C4 C -0.5990(2) 0.8353(2) 0.8666(2) 0.0515(5) Uani 1 1 d . . . . .
H4 H -0.6676 0.8794 0.9459 0.062 Uiso 1 1 calc R U . . .
C5 C -0.4536(3) 0.7428(2) 0.8465(2) 0.0526(5) Uani 1 1 d . . . . .
H5 H -0.4096 0.7146 0.9102 0.063 Uiso 1 1 calc R U . . .
C6 C -0.3792(2) 1.0165(2) 0.5998(2) 0.0432(4) Uani 1 1 d . . . . .
H6 H -0.3655 1.0069 0.5116 0.052 Uiso 1 1 calc R U . . .
C7 C -0.5104(2) 1.0999(2) 0.6962(3) 0.0546(6) Uani 1 1 d . . . . .
H7 H -0.5972 1.1555 0.6822 0.066 Uiso 1 1 calc R U . . .
C8 C -0.4870(2) 1.0843(2) 0.8165(2) 0.0565(6) Uani 1 1 d . . . . .
H8 H -0.5559 1.1275 0.8961 0.068 Uiso 1 1 calc R U . . .
C9 C -0.3407(2) 0.9917(2) 0.7964(2) 0.0443(5) Uani 1 1 d . . . . .
H9 H -0.2972 0.9633 0.8604 0.053 Uiso 1 1 calc R U . . .
C10 C -0.27189(18) 0.94968(17) 0.66059(17) 0.0339(4) Uani 1 1 d . . . . .
C11 C -0.11723(18) 0.85934(17) 0.59260(16) 0.0317(3) Uani 1 1 d . . . . .
C12 C -0.08510(19) 0.7618(2) 0.49674(18) 0.0398(4) Uani 1 1 d . . . . .
H12 H -0.1624 0.7507 0.4811 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0577(2) 0.6808(2) 0.42391(18) 0.0408(4) Uani 1 1 d . . . . .
H13 H 0.0763 0.6153 0.3614 0.049 Uiso 1 1 calc R U . . .
C14 C 0.17217(18) 0.69905(18) 0.44595(16) 0.0333(4) Uani 1 1 d . . . . .
C15 C 0.14248(18) 0.79284(18) 0.54217(16) 0.0330(4) Uani 1 1 d . . . . .
H15 H 0.2205 0.8019 0.5582 0.040 Uiso 1 1 calc R U . . .
C16 C -0.00055(18) 0.87468(17) 0.61638(16) 0.0312(3) Uani 1 1 d . . . . .
C17 C -0.0221(2) 0.9794(2) 0.71445(19) 0.0419(4) Uani 1 1 d . . . . .
H17A H -0.0299 0.9428 0.7978 0.063 Uiso 1 1 calc R U . . .
H17B H -0.1104 1.0570 0.7213 0.063 Uiso 1 1 calc R U . . .
H17C H 0.0604 1.0054 0.6869 0.063 Uiso 1 1 calc R U . . .
C18 C 0.38685(18) 0.59336(17) 0.24862(16) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.63356(19) 0.51161(19) 0.27455(17) 0.0356(4) Uani 1 1 d . . . . .
C20 C 0.79316(18) 0.44503(18) 0.19976(16) 0.0337(4) Uani 1 1 d . . . . .
C21 C 0.84878(19) 0.34730(18) 0.09877(17) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.7848 0.3202 0.0760 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9980(2) 0.2889(2) 0.03077(19) 0.0425(4) Uani 1 1 d . . . . .
C23 C 1.0900(2) 0.3315(2) 0.0669(2) 0.0526(5) Uani 1 1 d . . . . .
H23 H 1.1905 0.2944 0.0211 0.063 Uiso 1 1 calc R U . . .
C24 C 1.0373(2) 0.4266(3) 0.1680(2) 0.0591(6) Uani 1 1 d . . . . .
H24 H 1.1018 0.4531 0.1905 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8881(2) 0.4835(2) 0.2371(2) 0.0486(5) Uani 1 1 d . . . . .
H25 H 0.8518 0.5466 0.3074 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0581(3) 0.1831(3) -0.0797(3) 0.0673(7) Uani 1 1 d . . . . .
H26A H 1.0357 0.1065 -0.0478 0.101 Uiso 1 1 calc R U . . .
H26B H 1.1628 0.1558 -0.1165 0.101 Uiso 1 1 calc R U . . .
H26C H 1.0142 0.2195 -0.1454 0.101 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 C6 2.0277(19) . ?
Fe1 C7 2.029(2) . ?
Fe1 C8 2.029(2) . ?
Fe1 C1 2.032(2) . ?
Fe1 C3 2.0335(19) . ?
Fe1 C4 2.036(2) . ?
Fe1 C9 2.0392(19) . ?
Fe1 C2 2.040(2) . ?
Fe1 C5 2.042(2) . ?
Fe1 C10 2.0559(17) . ?
S1 C18 1.6597(18) . ?
O1 C19 1.217(2) . ?
N1 C18 1.324(2) . ?
N1 C14 1.423(2) . ?
N1 H1A 0.8600 . ?
N2 C19 1.377(2) . ?
N2 C18 1.392(2) . ?
N2 H2A 0.8600 . ?
C1 C5 1.405(3) . ?
C1 C2 1.408(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.406(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.415(3) . ?
C6 C10 1.424(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.479(2) . ?
C11 C12 1.392(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(2) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.503(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.486(2) . ?
C20 C21 1.379(2) . ?
C20 C25 1.390(3) . ?
C21 C22 1.383(2) . ?
C21 H20 0.9300 . ?
C22 C23 1.381(3) . ?
C22 C26 1.502(3) . ?
C23 C24 1.367(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C6 Fe1 C7 40.82(8) . . ?
C6 Fe1 C8 68.40(10) . . ?
C7 Fe1 C8 40.38(10) . . ?
C6 Fe1 C1 123.47(9) . . ?
C7 Fe1 C1 159.93(10) . . ?
C8 Fe1 C1 158.34(11) . . ?
C6 Fe1 C3 123.48(9) . . ?
C7 Fe1 C3 108.22(9) . . ?
C8 Fe1 C3 123.12(9) . . ?
C1 Fe1 C3 68.05(9) . . ?
C6 Fe1 C4 159.21(9) . . ?
C7 Fe1 C4 122.91(9) . . ?
C8 Fe1 C4 107.45(9) . . ?
C1 Fe1 C4 67.95(9) . . ?
C3 Fe1 C4 40.43(9) . . ?
C6 Fe1 C9 68.55(9) . . ?
C7 Fe1 C9 68.36(9) . . ?
C8 Fe1 C9 40.74(8) . . ?
C1 Fe1 C9 122.42(9) . . ?
C3 Fe1 C9 158.79(9) . . ?
C4 Fe1 C9 122.49(8) . . ?
C6 Fe1 C2 108.41(9) . . ?
C7 Fe1 C2 123.95(10) . . ?
C8 Fe1 C2 159.43(10) . . ?
C1 Fe1 C2 40.47(9) . . ?
C3 Fe1 C2 40.40(9) . . ?
C4 Fe1 C2 67.90(9) . . ?
C9 Fe1 C2 158.83(9) . . ?
C6 Fe1 C5 159.10(9) . . ?
C7 Fe1 C5 158.43(10) . . ?
C8 Fe1 C5 122.49(10) . . ?
C1 Fe1 C5 40.33(9) . . ?
C3 Fe1 C5 67.97(9) . . ?
C4 Fe1 C5 40.41(9) . . ?
C9 Fe1 C5 107.07(9) . . ?
C2 Fe1 C5 67.87(9) . . ?
C6 Fe1 C10 40.80(7) . . ?
C7 Fe1 C10 68.61(8) . . ?
C8 Fe1 C10 68.59(7) . . ?
C1 Fe1 C10 107.50(8) . . ?
C3 Fe1 C10 159.32(9) . . ?
C4 Fe1 C10 158.56(9) . . ?
C9 Fe1 C10 40.82(7) . . ?
C2 Fe1 C10 123.18(8) . . ?
C5 Fe1 C10 122.61(8) . . ?
C18 N1 C14 127.88(15) . . ?
C18 N1 H1A 116.1 . . ?
C14 N1 H1A 116.1 . . ?
C19 N2 C18 128.24(14) . . ?
C19 N2 H2A 115.9 . . ?
C18 N2 H2A 115.9 . . ?
C5 C1 C2 108.2(2) . . ?
C5 C1 Fe1 70.20(12) . . ?
C2 C1 Fe1 70.03(12) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 125.4 . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe1 69.57(12) . . ?
C1 C2 Fe1 69.49(12) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 69.86(11) . . ?
C2 C3 Fe1 70.03(11) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.70(12) . . ?
C5 C4 Fe1 70.04(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 Fe1 69.47(12) . . ?
C4 C5 Fe1 69.55(12) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.5 . . ?
C7 C6 C10 108.43(19) . . ?
C7 C6 Fe1 69.64(12) . . ?
C10 C6 Fe1 70.66(10) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.5 . . ?
C8 C7 C6 108.19(19) . . ?
C8 C7 Fe1 69.83(13) . . ?
C6 C7 Fe1 69.54(11) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 108.45(19) . . ?
C7 C8 Fe1 69.79(12) . . ?
C9 C8 Fe1 70.00(11) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.06(19) . . ?
C8 C9 Fe1 69.26(12) . . ?
C10 C9 Fe1 70.22(10) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.1 . . ?
C6 C10 C9 106.87(17) . . ?
C6 C10 C11 125.52(16) . . ?
C9 C10 C11 127.56(17) . . ?
C6 C10 Fe1 68.54(10) . . ?
C9 C10 Fe1 68.96(10) . . ?
C11 C10 Fe1 129.53(12) . . ?
C12 C11 C16 118.58(15) . . ?
C12 C11 C10 119.80(15) . . ?
C16 C11 C10 121.51(15) . . ?
C13 C12 C11 122.31(16) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 118.64(16) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.78(16) . . ?
C15 C14 N1 116.58(15) . . ?
C13 C14 N1 123.61(16) . . ?
C14 C15 C16 122.11(15) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 118.53(15) . . ?
C15 C16 C17 118.23(15) . . ?
C11 C16 C17 123.18(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 N2 115.36(15) . . ?
N1 C18 S1 126.41(13) . . ?
N2 C18 S1 118.22(12) . . ?
O1 C19 N2 122.67(16) . . ?
O1 C19 C20 121.35(16) . . ?
N2 C19 C20 115.95(15) . . ?
C21 C20 C25 119.94(16) . . ?
C21 C20 C19 122.99(16) . . ?
C25 C20 C19 117.06(16) . . ?
C20 C21 C22 121.13(17) . . ?
C20 C21 H20 119.4 . . ?
C22 C21 H20 119.4 . . ?
C23 C22 C21 118.02(18) . . ?
C23 C22 C26 120.99(19) . . ?
C21 C22 C26 120.99(19) . . ?
C24 C23 C22 121.72(18) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.11(19) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.03(19) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.9(2) . . . . ?
Fe1 C1 C2 C3 -59.20(15) . . . . ?
C5 C1 C2 Fe1 60.09(15) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
Fe1 C2 C3 C4 -59.77(15) . . . . ?
C1 C2 C3 Fe1 59.16(15) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
Fe1 C3 C4 C5 -59.76(15) . . . . ?
C2 C3 C4 Fe1 59.88(15) . . . . ?
C2 C1 C5 C4 -0.8(2) . . . . ?
Fe1 C1 C5 C4 59.17(15) . . . . ?
C2 C1 C5 Fe1 -59.98(14) . . . . ?
C3 C4 C5 C1 0.4(2) . . . . ?
Fe1 C4 C5 C1 -59.12(14) . . . . ?
C3 C4 C5 Fe1 59.55(15) . . . . ?
C10 C6 C7 C8 -0.9(2) . . . . ?
Fe1 C6 C7 C8 59.34(15) . . . . ?
C10 C6 C7 Fe1 -60.27(13) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
Fe1 C7 C8 C9 59.54(15) . . . . ?
C6 C7 C8 Fe1 -59.16(14) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
Fe1 C8 C9 C10 59.73(13) . . . . ?
C7 C8 C9 Fe1 -59.41(15) . . . . ?
C7 C6 C10 C9 1.1(2) . . . . ?
Fe1 C6 C10 C9 -58.52(13) . . . . ?
C7 C6 C10 C11 -176.33(17) . . . . ?
Fe1 C6 C10 C11 124.03(17) . . . . ?
C7 C6 C10 Fe1 59.63(14) . . . . ?
C8 C9 C10 C6 -0.9(2) . . . . ?
Fe1 C9 C10 C6 58.25(13) . . . . ?
C8 C9 C10 C11 176.50(17) . . . . ?
Fe1 C9 C10 C11 -124.37(18) . . . . ?
C8 C9 C10 Fe1 -59.13(14) . . . . ?
C6 C10 C11 C12 -44.9(3) . . . . ?
C9 C10 C11 C12 138.2(2) . . . . ?
Fe1 C10 C11 C12 45.5(2) . . . . ?
C6 C10 C11 C16 131.10(19) . . . . ?
C9 C10 C11 C16 -45.8(3) . . . . ?
Fe1 C10 C11 C16 -138.54(15) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 175.52(18) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C12 C13 C14 N1 -179.23(18) . . . . ?
C18 N1 C14 C15 -135.57(19) . . . . ?
C18 N1 C14 C13 46.1(3) . . . . ?
C13 C14 C15 C16 -2.3(3) . . . . ?
N1 C14 C15 C16 179.24(16) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C14 C15 C16 C17 -176.75(17) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
C10 C11 C16 C15 -175.27(16) . . . . ?
C12 C11 C16 C17 178.04(17) . . . . ?
C10 C11 C16 C17 2.0(3) . . . . ?
C14 N1 C18 N2 173.76(16) . . . . ?
C14 N1 C18 S1 -5.9(3) . . . . ?
C19 N2 C18 N1 -12.1(3) . . . . ?
C19 N2 C18 S1 167.66(15) . . . . ?
C18 N2 C19 O1 1.7(3) . . . . ?
C18 N2 C19 C20 -176.20(16) . . . . ?
O1 C19 C20 C21 149.5(2) . . . . ?
N2 C19 C20 C21 -32.6(3) . . . . ?
O1 C19 C20 C25 -29.4(3) . . . . ?
N2 C19 C20 C25 148.52(18) . . . . ?
C25 C20 C21 C22 -1.8(3) . . . . ?
C19 C20 C21 C22 179.30(17) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C20 C21 C22 C26 -179.6(2) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C26 C22 C23 C24 -179.3(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 -1.6(4) . . . . ?
C21 C20 C25 C24 2.7(3) . . . . ?
C19 C20 C25 C24 -178.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.86 1.98 2.646(2) 133.6 .
N1 H1A O1 0.86 2.54 3.254(2) 141.4 2_666
N2 H2A S1 0.86 2.90 3.7586(15) 175.2 2_665

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.050

