# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_fcnme2so3heptene
_database_code_depnum_ccdc_archive 'CCDC 2003544'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;University of Konstanz
Germany
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        FcNMe2SO3Heptene
_chemical_formula_moiety         'C23 H35 Fe N O3 S'
_chemical_formula_sum            'C23 H35 Fe N O3 S'
_chemical_formula_weight         461.43
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.9077(6)
_cell_length_b                   7.4341(3)
_cell_length_c                   11.4663(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.496(4)
_cell_angle_gamma                90
_cell_volume                     2255.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20910
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 260 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4253
_reflns_number_total             5432
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+3.6665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76510(2) 0.49363(5) 0.42429(3) 0.02213(11) Uani 1 1 d . . . . .
S1 S 0.42814(2) 0.23391(8) 0.00872(5) 0.01969(14) Uani 1 1 d . . . . .
O1 O 0.38298(7) 0.3400(3) 0.01170(18) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.42316(7) 0.0483(2) 0.04443(15) 0.0245(4) Uani 1 1 d . . . . .
O3 O 0.44564(7) 0.2495(3) -0.10387(15) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.62048(7) 0.2704(3) 0.21899(17) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.47625(9) 0.3293(3) 0.1183(2) 0.0217(5) Uani 1 1 d . . . . .
H1A H 0.479517 0.456274 0.101757 0.026 Uiso 1 1 calc R . . . .
H1B H 0.466555 0.318593 0.195485 0.026 Uiso 1 1 calc R . . . .
C2 C 0.52723(9) 0.2369(4) 0.1217(2) 0.0226(5) Uani 1 1 d . . . . .
H2A H 0.525583 0.113075 0.147433 0.027 Uiso 1 1 calc R . . . .
H2B H 0.535957 0.237108 0.043255 0.027 Uiso 1 1 calc R . . . .
C3 C 0.56672(9) 0.3393(3) 0.2078(2) 0.0215(5) Uani 1 1 d . . . . .
H3A H 0.557360 0.335645 0.285560 0.026 Uiso 1 1 calc R . . . .
H3B H 0.565996 0.464187 0.183109 0.026 Uiso 1 1 calc R . . . .
C4 C 0.62444(10) 0.0853(3) 0.2701(2) 0.0251(5) Uani 1 1 d . . . . .
H4A H 0.614869 0.087313 0.346785 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.658639 0.043473 0.277835 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.602354 0.005905 0.218664 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.63615(10) 0.2669(4) 0.1003(2) 0.0237(5) Uani 1 1 d . . . . .
H5A H 0.615449 0.182725 0.049573 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.670931 0.231056 0.109645 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.632128 0.384625 0.065446 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.65399(9) 0.4016(3) 0.3001(2) 0.0213(5) Uani 1 1 d . . . . .
H6A H 0.648243 0.522096 0.267972 0.026 Uiso 1 1 calc R . . . .
H6B H 0.644215 0.400506 0.377463 0.026 Uiso 1 1 calc R . . . .
C7 C 0.70899(9) 0.3593(3) 0.3148(2) 0.0214(5) Uani 1 1 d . . . . .
C8 C 0.73734(10) 0.2381(3) 0.3984(2) 0.0250(5) Uani 1 1 d . . . . .
H8 H 0.724631 0.168031 0.453416 0.030 Uiso 1 1 calc R . . . .
C9 C 0.78878(10) 0.2444(4) 0.3822(3) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.815464 0.178713 0.424817 0.037 Uiso 1 1 calc R . . . .
C10 C 0.79199(10) 0.3674(4) 0.2903(3) 0.0329(6) Uani 1 1 d . . . . .
H10 H 0.821220 0.396701 0.261922 0.039 Uiso 1 1 calc R . . . .
C11 C 0.74314(10) 0.4389(4) 0.2483(2) 0.0268(5) Uani 1 1 d . . . . .
H11 H 0.734838 0.523123 0.187912 0.032 Uiso 1 1 calc R . . . .
C12 C 0.76089(10) 0.7648(4) 0.4428(3) 0.0295(6) Uani 1 1 d . . . . .
H12 H 0.748272 0.845947 0.382985 0.035 Uiso 1 1 calc R . . . .
C13 C 0.73196(10) 0.6791(4) 0.5182(3) 0.0301(6) Uani 1 1 d . . . . .
H13 H 0.697542 0.693931 0.516748 0.036 Uiso 1 1 calc R . . . .
C14 C 0.76545(11) 0.5655(4) 0.5968(2) 0.0307(6) Uani 1 1 d . . . . .
H14 H 0.756631 0.492964 0.655936 0.037 Uiso 1 1 calc R . . . .
C15 C 0.81484(10) 0.5827(4) 0.5688(2) 0.0279(6) Uani 1 1 d . . . . .
H15 H 0.843646 0.522853 0.606633 0.034 Uiso 1 1 calc R . . . .
C16 C 0.81268(10) 0.7077(4) 0.4725(2) 0.0272(6) Uani 1 1 d . . . . .
C17 C 0.85159(11) 0.7639(4) 0.4070(3) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.839851 0.819558 0.334549 0.038 Uiso 1 1 calc R . . . .
C18 C 0.90180(11) 0.7470(4) 0.4362(3) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.920559 0.789444 0.381418 0.040 Uiso 1 1 calc R . . . .
C19 C 0.93095(10) 0.6672(4) 0.5474(2) 0.0308(6) Uani 1 1 d . . . . .
H19A H 0.931052 0.537339 0.539440 0.037 Uiso 1 1 calc R . . . .
H19B H 0.914041 0.696314 0.612877 0.037 Uiso 1 1 calc R . . . .
C20 C 0.98590(10) 0.7344(4) 0.5770(3) 0.0331(6) Uani 1 1 d . . . . .
H20A H 1.003023 0.703500 0.512210 0.040 Uiso 1 1 calc R . . . .
H20B H 0.985853 0.864499 0.583753 0.040 Uiso 1 1 calc R . . . .
C21 C 1.01493(10) 0.6554(4) 0.6908(3) 0.0325(6) Uani 1 1 d . . . . .
H21A H 1.016864 0.526094 0.681357 0.039 Uiso 1 1 calc R . . . .
H21B H 0.996126 0.678124 0.753873 0.039 Uiso 1 1 calc R . . . .
C22 C 1.06820(10) 0.7284(4) 0.7286(3) 0.0323(6) Uani 1 1 d . . . . .
H22A H 1.066656 0.858150 0.735840 0.039 Uiso 1 1 calc R . . . .
H22B H 1.087707 0.701265 0.667467 0.039 Uiso 1 1 calc R . . . .
C23 C 1.09503(11) 0.6499(4) 0.8458(3) 0.0345(6) Uani 1 1 d . . . . .
H23A H 1.098846 0.522350 0.837530 0.052 Uiso 1 1 calc GR . . . .
H23B H 1.075427 0.673287 0.906233 0.052 Uiso 1 1 calc GR . . . .
H23C H 1.127742 0.704398 0.867655 0.052 Uiso 1 1 calc GR . . . .


_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 C7 2.040(2) . ?
Fe1 C8 2.043(3) . ?
Fe1 C9 2.046(3) . ?
Fe1 C10 2.042(3) . ?
Fe1 C11 2.038(3) . ?
Fe1 C12 2.032(3) . ?
Fe1 C13 2.050(3) . ?
Fe1 C14 2.047(3) . ?
Fe1 C15 2.041(3) . ?
Fe1 C16 2.054(3) . ?
S1 O1 1.4541(19) . ?
S1 O2 1.4524(18) . ?
S1 O3 1.4571(18) . ?
S1 C1 1.779(2) . ?
N1 C3 1.518(3) . ?
N1 C4 1.492(3) . ?
N1 C5 1.497(3) . ?
N1 C6 1.525(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.528(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.492(3) . ?
C7 C8 1.431(4) . ?
C7 C11 1.425(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.431(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.418(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.416(4) . ?
C12 C16 1.437(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.429(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.429(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.436(4) . ?
C16 C17 1.457(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.337(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.493(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.539(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.512(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.520(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C7 Fe1 C8 41.02(10) . . ?
C7 Fe1 C9 68.82(10) . . ?
C7 Fe1 C10 68.64(10) . . ?
C7 Fe1 C13 107.97(10) . . ?
C7 Fe1 C14 126.51(11) . . ?
C7 Fe1 C15 163.86(11) . . ?
C7 Fe1 C16 154.15(11) . . ?
C8 Fe1 C9 40.97(11) . . ?
C8 Fe1 C13 121.26(11) . . ?
C8 Fe1 C14 108.66(12) . . ?
C8 Fe1 C16 162.35(11) . . ?
C9 Fe1 C13 156.48(13) . . ?
C9 Fe1 C14 121.17(12) . . ?
C9 Fe1 C16 124.02(11) . . ?
C10 Fe1 C8 68.52(12) . . ?
C10 Fe1 C9 40.34(12) . . ?
C10 Fe1 C13 162.10(13) . . ?
C10 Fe1 C14 155.09(12) . . ?
C10 Fe1 C16 105.64(11) . . ?
C11 Fe1 C7 40.91(10) . . ?
C11 Fe1 C8 68.79(11) . . ?
C11 Fe1 C9 68.41(12) . . ?
C11 Fe1 C10 40.68(11) . . ?
C11 Fe1 C13 125.36(12) . . ?
C11 Fe1 C14 163.41(11) . . ?
C11 Fe1 C15 153.83(11) . . ?
C11 Fe1 C16 118.38(11) . . ?
C12 Fe1 C7 120.05(11) . . ?
C12 Fe1 C8 155.73(11) . . ?
C12 Fe1 C9 161.58(12) . . ?
C12 Fe1 C10 124.64(13) . . ?
C12 Fe1 C11 106.85(12) . . ?
C12 Fe1 C13 40.57(12) . . ?
C12 Fe1 C14 68.34(12) . . ?
C12 Fe1 C15 68.54(11) . . ?
C12 Fe1 C16 41.18(10) . . ?
C13 Fe1 C16 69.34(11) . . ?
C14 Fe1 C13 40.82(12) . . ?
C14 Fe1 C16 69.20(11) . . ?
C15 Fe1 C8 126.01(11) . . ?
C15 Fe1 C9 107.40(11) . . ?
C15 Fe1 C10 119.34(11) . . ?
C15 Fe1 C13 68.86(11) . . ?
C15 Fe1 C14 40.91(11) . . ?
C15 Fe1 C16 41.04(11) . . ?
O1 S1 O3 112.59(12) . . ?
O1 S1 C1 105.72(11) . . ?
O2 S1 O1 112.82(12) . . ?
O2 S1 O3 112.74(11) . . ?
O2 S1 C1 105.79(11) . . ?
O3 S1 C1 106.46(11) . . ?
C3 N1 C6 106.50(18) . . ?
C4 N1 C3 110.08(19) . . ?
C4 N1 C5 109.2(2) . . ?
C4 N1 C6 111.01(18) . . ?
C5 N1 C3 110.55(18) . . ?
C5 N1 C6 109.42(18) . . ?
S1 C1 H1A 109.2 . . ?
S1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 S1 111.88(17) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C2 C3 N1 115.4(2) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 N1 113.4(2) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 Fe1 125.00(17) . . ?
C8 C7 Fe1 69.58(14) . . ?
C8 C7 C6 127.2(2) . . ?
C11 C7 Fe1 69.45(14) . . ?
C11 C7 C6 125.1(2) . . ?
C11 C7 C8 107.6(2) . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.40(14) . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.6(2) . . ?
C9 C8 Fe1 69.63(15) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 69.40(15) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.70(16) . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.4 . . ?
C9 C10 Fe1 69.96(16) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 C11 108.5(2) . . ?
C11 C10 Fe1 69.48(15) . . ?
C11 C10 H10 125.7 . . ?
Fe1 C11 H11 126.2 . . ?
C7 C11 Fe1 69.65(14) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Fe1 69.83(15) . . ?
C10 C11 C7 108.1(2) . . ?
C10 C11 H11 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C13 C12 Fe1 70.40(16) . . ?
C13 C12 H12 125.1 . . ?
C13 C12 C16 109.8(3) . . ?
C16 C12 Fe1 70.22(15) . . ?
C16 C12 H12 125.1 . . ?
Fe1 C13 H13 126.7 . . ?
C12 C13 Fe1 69.03(15) . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.3(2) . . ?
C14 C13 Fe1 69.48(15) . . ?
C14 C13 H13 126.3 . . ?
Fe1 C14 H14 126.6 . . ?
C13 C14 Fe1 69.69(15) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Fe1 69.31(15) . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 H14 126.0 . . ?
Fe1 C15 H15 126.2 . . ?
C14 C15 Fe1 69.78(15) . . ?
C14 C15 H15 125.6 . . ?
C14 C15 C16 108.8(2) . . ?
C16 C15 Fe1 69.95(15) . . ?
C16 C15 H15 125.6 . . ?
C12 C16 Fe1 68.60(15) . . ?
C12 C16 C17 123.4(3) . . ?
C15 C16 Fe1 69.01(15) . . ?
C15 C16 C12 106.0(2) . . ?
C15 C16 C17 130.5(3) . . ?
C17 C16 Fe1 123.7(2) . . ?
C16 C17 H17 115.4 . . ?
C18 C17 C16 129.2(3) . . ?
C18 C17 H17 115.4 . . ?
C17 C18 H18 116.5 . . ?
C17 C18 C19 127.0(3) . . ?
C19 C18 H18 116.5 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.1(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.8(2) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.8(2) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.7(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Fe1 C7 C8 C9 -59.37(17) . . . . ?
Fe1 C7 C11 C10 59.45(19) . . . . ?
Fe1 C8 C9 C10 -59.15(19) . . . . ?
Fe1 C9 C10 C11 -58.96(19) . . . . ?
Fe1 C10 C11 C7 -59.34(18) . . . . ?
Fe1 C12 C13 C14 59.16(19) . . . . ?
Fe1 C12 C16 C15 -59.18(18) . . . . ?
Fe1 C12 C16 C17 117.1(3) . . . . ?
Fe1 C13 C14 C15 58.87(19) . . . . ?
Fe1 C14 C15 C16 59.26(18) . . . . ?
Fe1 C15 C16 C12 58.92(18) . . . . ?
Fe1 C15 C16 C17 -117.0(3) . . . . ?
Fe1 C16 C17 C18 -107.7(3) . . . . ?
S1 C1 C2 C3 174.07(17) . . . . ?
O1 S1 C1 C2 -177.23(18) . . . . ?
O2 S1 C1 C2 62.9(2) . . . . ?
O3 S1 C1 C2 -57.3(2) . . . . ?
N1 C6 C7 Fe1 -175.84(16) . . . . ?
N1 C6 C7 C8 -86.0(3) . . . . ?
N1 C6 C7 C11 96.0(3) . . . . ?
C1 C2 C3 N1 -177.7(2) . . . . ?
C3 N1 C6 C7 -176.5(2) . . . . ?
C4 N1 C3 C2 -64.7(3) . . . . ?
C4 N1 C6 C7 63.7(3) . . . . ?
C5 N1 C3 C2 56.1(3) . . . . ?
C5 N1 C6 C7 -57.0(3) . . . . ?
C6 N1 C3 C2 174.9(2) . . . . ?
C6 C7 C8 Fe1 -119.1(2) . . . . ?
C6 C7 C8 C9 -178.4(2) . . . . ?
C6 C7 C11 Fe1 119.0(2) . . . . ?
C6 C7 C11 C10 178.5(2) . . . . ?
C7 C8 C9 Fe1 59.23(17) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C11 Fe1 -59.32(17) . . . . ?
C8 C7 C11 C10 0.1(3) . . . . ?
C8 C9 C10 Fe1 58.96(18) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 Fe1 59.25(19) . . . . ?
C9 C10 C11 C7 -0.1(3) . . . . ?
C11 C7 C8 Fe1 59.24(18) . . . . ?
C11 C7 C8 C9 -0.1(3) . . . . ?
C12 C13 C14 Fe1 -58.87(19) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C16 C17 C18 167.3(3) . . . . ?
C13 C12 C16 Fe1 59.41(19) . . . . ?
C13 C12 C16 C15 0.2(3) . . . . ?
C13 C12 C16 C17 176.5(3) . . . . ?
C13 C14 C15 Fe1 -59.11(18) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 Fe1 -59.15(19) . . . . ?
C14 C15 C16 C12 -0.2(3) . . . . ?
C14 C15 C16 C17 -176.2(3) . . . . ?
C15 C16 C17 C18 -17.4(5) . . . . ?
C16 C12 C13 Fe1 -59.30(19) . . . . ?
C16 C12 C13 C14 -0.1(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 -156.6(3) . . . . ?
C18 C19 C20 C21 179.0(2) . . . . ?
C19 C20 C21 C22 -175.6(2) . . . . ?
C20 C21 C22 C23 177.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
