# 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 2018

####################################################################### 
# 
# 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_KA293_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1815428'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-06-11 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         'C21 H17 Fe N O3 S'
_chemical_formula_sum            'C21 H17 Fe N O3 S'
_chemical_formula_weight         419.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   6.78250(10)
_cell_length_b                   12.1423(2)
_cell_length_c                   22.2710(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1834.13(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5866
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      22.71

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6545

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19852
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5603
_reflns_number_gt                3010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.999
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration adrm
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C1 C 0.7963(10) 0.8887(4) 0.6919(3) 0.0682(17) Uani 1 1 d . . . . .
H1 H 0.7985 0.9394 0.7273 0.082 Uiso 1 1 calc R U . . .
C2 C 0.9529(9) 0.8697(5) 0.6525(3) 0.0654(17) Uani 1 1 d . . . . .
H2 H 1.0859 0.9049 0.6549 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8931(8) 0.7917(4) 0.6093(2) 0.0549(14) Uani 1 1 d . . . . .
H3 H 0.9749 0.7630 0.5753 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6936(7) 0.7620(4) 0.6222(2) 0.0449(12) Uani 1 1 d . . . . .
C5 C 0.6376(9) 0.8241(4) 0.6740(2) 0.0560(14) Uani 1 1 d . . . . .
H5 H 0.5064 0.8207 0.6944 0.067 Uiso 1 1 calc R U . . .
C6 C 1.0546(10) 0.5937(6) 0.6918(3) 0.079(2) Uani 1 1 d . . . . .
H6 H 1.1366 0.5682 0.6572 0.095 Uiso 1 1 calc R U . . .
C7 C 1.1125(11) 0.6678(6) 0.7363(4) 0.090(2) Uani 1 1 d . . . . .
H7 H 1.2435 0.7053 0.7387 0.107 Uiso 1 1 calc R U . . .
C8 C 0.9594(13) 0.6805(6) 0.7770(3) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.9595 0.7281 0.8137 0.101 Uiso 1 1 calc R U . . .
C9 C 0.8075(9) 0.6133(5) 0.7573(3) 0.0704(18) Uani 1 1 d . . . . .
H9 H 0.6765 0.6043 0.7773 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8686(11) 0.5600(4) 0.7052(3) 0.0645(16) Uani 1 1 d . . . . .
H10 H 0.7889 0.5061 0.6815 0.077 Uiso 1 1 calc R U . . .
C11 C 0.5682(7) 0.6812(4) 0.59455(19) 0.0397(12) Uani 1 1 d . . . . .
H11 H 0.4434 0.6716 0.6132 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6009(6) 0.6172(4) 0.54630(19) 0.0359(11) Uani 1 1 d . . . . .
C13 C 0.4566(7) 0.5327(4) 0.52716(19) 0.0351(11) Uani 1 1 d . . . . .
C14 C 0.7157(7) 0.5059(4) 0.4567(2) 0.0388(12) Uani 1 1 d . . . . .
C15 C 0.4292(6) 0.3825(4) 0.45170(18) 0.0316(11) Uani 1 1 d . . . . .
C16 C 0.5084(6) 0.2781(4) 0.45318(18) 0.0362(11) Uani 1 1 d . . . . .
H16 H 0.6323 0.2658 0.4719 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4086(6) 0.1921(4) 0.42774(19) 0.0338(11) Uani 1 1 d . . . . .
H17 H 0.4639 0.1202 0.4284 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2261(6) 0.2098(4) 0.40091(18) 0.0348(11) Uani 1 1 d . . . . .
C19 C 0.1471(7) 0.3143(4) 0.39899(19) 0.0361(11) Uani 1 1 d . . . . .
H19 H 0.0232 0.3268 0.3803 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2499(6) 0.4011(4) 0.42456(19) 0.0378(12) Uani 1 1 d . . . . .
H20 H 0.1966 0.4734 0.4234 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0459(8) 0.1356(5) 0.3456(3) 0.0674(17) Uani 1 1 d . . . . .
H21A H -0.1451 0.1655 0.3732 0.101 Uiso 1 1 calc R U . . .
H21B H -0.0920 0.0651 0.3296 0.101 Uiso 1 1 calc R U . . .
H21C H -0.0247 0.1875 0.3125 0.101 Uiso 1 1 calc R U . . .
Fe1 Fe 0.87338(10) 0.72546(6) 0.69257(3) 0.0421(2) Uani 1 1 d . . . . .
N1 N 0.5328(5) 0.4722(3) 0.47928(16) 0.0354(9) Uani 1 1 d . . . . .
O1 O 0.2964(5) 0.5175(3) 0.54870(15) 0.0526(10) Uani 1 1 d . . . . .
O2 O 0.7957(5) 0.4684(3) 0.41384(15) 0.0545(10) Uani 1 1 d . . . . .
O3 O 0.1357(5) 0.1193(3) 0.37734(15) 0.0516(9) Uani 1 1 d . . . . .
S1 S 0.81132(17) 0.61401(12) 0.50122(6) 0.0499(4) 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
C1 C5 1.390(7) . ?
C1 C2 1.397(8) . ?
C1 Fe1 2.050(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.411(7) . ?
C2 Fe1 2.038(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.430(7) . ?
C3 Fe1 2.027(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.428(6) . ?
C4 C11 1.437(6) . ?
C4 Fe1 2.034(4) . ?
C5 Fe1 2.040(6) . ?
C5 H5 1.0000 . ?
C6 C10 1.359(8) . ?
C6 C7 1.395(9) . ?
C6 Fe1 2.017(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.386(9) . ?
C7 Fe1 2.017(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.385(8) . ?
C8 Fe1 2.042(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.393(8) . ?
C9 Fe1 2.033(5) . ?
C9 H9 1.0000 . ?
C10 Fe1 2.029(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.345(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.481(6) . ?
C12 S1 1.745(4) . ?
C13 O1 1.202(5) . ?
C13 N1 1.394(5) . ?
C14 O2 1.188(5) . ?
C14 N1 1.400(5) . ?
C14 S1 1.769(5) . ?
C15 C16 1.378(6) . ?
C15 C20 1.377(6) . ?
C15 N1 1.434(5) . ?
C16 C17 1.367(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 O3 1.363(5) . ?
C18 C19 1.379(6) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O3 1.433(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C5 C1 C2 108.3(5) . . ?
C5 C1 Fe1 69.7(3) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 108.7(5) . . ?
C1 C2 Fe1 70.5(3) . . ?
C3 C2 Fe1 69.2(3) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 107.6(5) . . ?
C2 C3 Fe1 70.1(3) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 106.4(5) . . ?
C5 C4 C11 123.3(5) . . ?
C3 C4 C11 130.2(5) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 Fe1 69.1(3) . . ?
C11 C4 Fe1 122.4(3) . . ?
C1 C5 C4 108.9(5) . . ?
C1 C5 Fe1 70.5(3) . . ?
C4 C5 Fe1 69.3(3) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C10 C6 C7 107.5(6) . . ?
C10 C6 Fe1 70.8(3) . . ?
C7 C6 Fe1 69.8(4) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 109.0(6) . . ?
C8 C7 Fe1 71.0(4) . . ?
C6 C7 Fe1 69.8(4) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 106.6(6) . . ?
C7 C8 Fe1 69.1(3) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.4(6) . . ?
C8 C9 Fe1 70.5(4) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C6 C10 C9 108.6(6) . . ?
C6 C10 Fe1 69.9(4) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C4 129.8(4) . . ?
C12 C11 H11 115.1 . . ?
C4 C11 H11 115.1 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 S1 127.4(4) . . ?
C13 C12 S1 111.1(3) . . ?
O1 C13 N1 124.0(5) . . ?
O1 C13 C12 126.1(4) . . ?
N1 C13 C12 109.9(4) . . ?
O2 C14 N1 125.5(5) . . ?
O2 C14 S1 124.6(4) . . ?
N1 C14 S1 109.9(3) . . ?
C16 C15 C20 120.4(4) . . ?
C16 C15 N1 119.8(4) . . ?
C20 C15 N1 119.8(4) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O3 C18 C19 123.7(4) . . ?
O3 C18 C17 116.2(4) . . ?
C19 C18 C17 120.1(4) . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.0(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 Fe1 C7 40.4(3) . . ?
C6 Fe1 C3 105.5(3) . . ?
C7 Fe1 C3 121.8(3) . . ?
C6 Fe1 C10 39.2(2) . . ?
C7 Fe1 C10 66.6(3) . . ?
C3 Fe1 C10 121.4(2) . . ?
C6 Fe1 C9 67.0(3) . . ?
C7 Fe1 C9 66.5(3) . . ?
C3 Fe1 C9 158.4(3) . . ?
C10 Fe1 C9 40.1(2) . . ?
C6 Fe1 C4 122.1(3) . . ?
C7 Fe1 C4 158.4(3) . . ?
C3 Fe1 C4 41.2(2) . . ?
C10 Fe1 C4 108.3(2) . . ?
C9 Fe1 C4 124.1(2) . . ?
C6 Fe1 C8 67.8(3) . . ?
C7 Fe1 C8 39.9(3) . . ?
C3 Fe1 C8 158.4(3) . . ?
C10 Fe1 C8 67.2(3) . . ?
C9 Fe1 C8 39.7(2) . . ?
C4 Fe1 C8 159.8(3) . . ?
C6 Fe1 C2 121.1(3) . . ?
C7 Fe1 C2 107.3(3) . . ?
C3 Fe1 C2 40.6(2) . . ?
C10 Fe1 C2 156.3(3) . . ?
C9 Fe1 C2 160.8(3) . . ?
C4 Fe1 C2 68.5(2) . . ?
C8 Fe1 C2 123.8(3) . . ?
C6 Fe1 C5 160.3(3) . . ?
C7 Fe1 C5 158.7(3) . . ?
C3 Fe1 C5 68.5(2) . . ?
C10 Fe1 C5 126.6(3) . . ?
C9 Fe1 C5 111.4(2) . . ?
C4 Fe1 C5 41.04(18) . . ?
C8 Fe1 C5 124.6(3) . . ?
C2 Fe1 C5 67.3(3) . . ?
C6 Fe1 C1 157.2(3) . . ?
C7 Fe1 C1 123.0(3) . . ?
C3 Fe1 C1 68.1(2) . . ?
C10 Fe1 C1 162.6(3) . . ?
C9 Fe1 C1 126.6(3) . . ?
C4 Fe1 C1 68.3(2) . . ?
C8 Fe1 C1 109.7(3) . . ?
C2 Fe1 C1 39.9(2) . . ?
C5 Fe1 C1 39.7(2) . . ?
C13 N1 C14 116.7(4) . . ?
C13 N1 C15 123.1(4) . . ?
C14 N1 C15 120.1(4) . . ?
C18 O3 C21 117.7(4) . . ?
C12 S1 C14 92.3(2) . . ?

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 -0.3(7) . . . . ?
Fe1 C1 C2 C3 58.9(4) . . . . ?
C5 C1 C2 Fe1 -59.2(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
Fe1 C2 C3 C4 59.8(4) . . . . ?
C1 C2 C3 Fe1 -59.6(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
Fe1 C3 C4 C5 60.1(3) . . . . ?
C2 C3 C4 C11 -175.5(5) . . . . ?
Fe1 C3 C4 C11 -115.4(5) . . . . ?
C2 C3 C4 Fe1 -60.1(4) . . . . ?
C2 C1 C5 C4 0.3(7) . . . . ?
Fe1 C1 C5 C4 -58.8(4) . . . . ?
C2 C1 C5 Fe1 59.0(4) . . . . ?
C3 C4 C5 C1 -0.1(6) . . . . ?
C11 C4 C5 C1 175.7(5) . . . . ?
Fe1 C4 C5 C1 59.6(4) . . . . ?
C3 C4 C5 Fe1 -59.7(3) . . . . ?
C11 C4 C5 Fe1 116.2(5) . . . . ?
C10 C6 C7 C8 -0.7(7) . . . . ?
Fe1 C6 C7 C8 60.4(5) . . . . ?
C10 C6 C7 Fe1 -61.1(4) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
Fe1 C7 C8 C9 60.0(4) . . . . ?
C6 C7 C8 Fe1 -59.7(5) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
Fe1 C8 C9 C10 59.7(4) . . . . ?
C7 C8 C9 Fe1 -59.5(4) . . . . ?
C7 C6 C10 C9 0.8(7) . . . . ?
Fe1 C6 C10 C9 -59.7(4) . . . . ?
C7 C6 C10 Fe1 60.5(4) . . . . ?
C8 C9 C10 C6 -0.6(7) . . . . ?
Fe1 C9 C10 C6 59.5(4) . . . . ?
C8 C9 C10 Fe1 -60.2(4) . . . . ?
C5 C4 C11 C12 -179.9(5) . . . . ?
C3 C4 C11 C12 -5.1(9) . . . . ?
Fe1 C4 C11 C12 -94.2(6) . . . . ?
C4 C11 C12 C13 175.7(4) . . . . ?
C4 C11 C12 S1 -0.6(8) . . . . ?
C11 C12 C13 O1 5.3(7) . . . . ?
S1 C12 C13 O1 -177.9(4) . . . . ?
C11 C12 C13 N1 -175.2(4) . . . . ?
S1 C12 C13 N1 1.7(5) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
N1 C15 C16 C17 179.0(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 O3 -179.2(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
O3 C18 C19 C20 179.6(4) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C16 C15 C20 C19 0.6(6) . . . . ?
N1 C15 C20 C19 -178.6(4) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
O1 C13 N1 C14 175.3(4) . . . . ?
C12 C13 N1 C14 -4.2(5) . . . . ?
O1 C13 N1 C15 -1.9(7) . . . . ?
C12 C13 N1 C15 178.5(4) . . . . ?
O2 C14 N1 C13 -174.9(5) . . . . ?
S1 C14 N1 C13 4.8(5) . . . . ?
O2 C14 N1 C15 2.4(7) . . . . ?
S1 C14 N1 C15 -177.8(3) . . . . ?
C16 C15 N1 C13 -117.9(5) . . . . ?
C20 C15 N1 C13 61.3(6) . . . . ?
C16 C15 N1 C14 65.0(5) . . . . ?
C20 C15 N1 C14 -115.8(4) . . . . ?
C19 C18 O3 C21 4.0(6) . . . . ?
C17 C18 O3 C21 -175.7(4) . . . . ?
C11 C12 S1 C14 177.4(4) . . . . ?
C13 C12 S1 C14 0.8(3) . . . . ?
O2 C14 S1 C12 176.7(4) . . . . ?
N1 C14 S1 C12 -3.1(3) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.064

