# 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 2022

####################################################################### 
# 
# 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_dongjunyang20160119_0m
_database_code_depnum_ccdc_archive 'CCDC 2163497'
loop_
_audit_author_name
_audit_author_address
'Junyang Dong'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 Fe N O S2'
_chemical_formula_weight         375.32

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   5.8968(4)
_cell_length_b                   20.5777(13)
_cell_length_c                   13.8298(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.956(3)
_cell_angle_gamma                90.00
_cell_volume                     1677.17(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23534
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.45
_reflns_number_total             3433
_reflns_number_gt                2942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+7.0743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3433
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33163(13) 0.53614(4) 0.24127(5) 0.0342(3) Uani 1 1 d . . .
S1 S 0.5851(3) 0.67790(7) 0.12416(9) 0.0400(4) Uani 1 1 d . . .
S2 S 0.6583(3) 0.72837(8) -0.07755(10) 0.0509(4) Uani 1 1 d . . .
O1 O 1.1658(10) 0.8605(3) 0.1708(4) 0.0723(16) Uani 1 1 d . . .
N1 N 0.8187(10) 0.7812(3) 0.0854(3) 0.0462(12) Uani 1 1 d . . .
C1 C 0.5969(10) 0.5239(3) 0.1514(4) 0.0425(13) Uani 1 1 d . . .
H1 H 0.7436 0.5396 0.1619 0.051 Uiso 1 1 calc R . .
C2 C 0.4175(9) 0.5567(3) 0.1012(4) 0.0333(11) Uani 1 1 d . . .
C3 C 0.4276(10) 0.6200(3) 0.0474(4) 0.0379(12) Uani 1 1 d . . .
H10 H 0.5139 0.6129 -0.0110 0.045 Uiso 1 1 calc R . .
C4 C 0.7000(9) 0.7346(3) 0.0422(4) 0.0354(12) Uani 1 1 d . . .
C5 C 0.9224(13) 0.8350(3) 0.0319(5) 0.0573(18) Uani 1 1 d . . .
H9 H 0.8311 0.8739 0.0382 0.069 Uiso 1 1 calc R . .
H8 H 0.9261 0.8240 -0.0362 0.069 Uiso 1 1 calc R . .
C6 C 1.1573(15) 0.8479(4) 0.0701(6) 0.069(2) Uani 1 1 d . . .
H7 H 1.2519 0.8105 0.0571 0.082 Uiso 1 1 calc R . .
H6 H 1.2188 0.8849 0.0364 0.082 Uiso 1 1 calc R . .
C7 C 1.0827(14) 0.8058(4) 0.2201(5) 0.063(2) Uani 1 1 d . . .
H5 H 1.0929 0.8138 0.2892 0.076 Uiso 1 1 calc R . .
H4 H 1.1764 0.7684 0.2065 0.076 Uiso 1 1 calc R . .
C8 C 0.8432(13) 0.7915(4) 0.1905(5) 0.0582(18) Uani 1 1 d . . .
H2 H 0.7933 0.7529 0.2239 0.070 Uiso 1 1 calc R . .
H3 H 0.7475 0.8274 0.2090 0.070 Uiso 1 1 calc R . .
C9 C 0.1957(12) 0.6468(4) 0.0163(6) 0.0596(18) Uani 1 1 d . . .
H13 H 0.1229 0.6174 -0.0289 0.089 Uiso 1 1 calc R . .
H12 H 0.2137 0.6884 -0.0138 0.089 Uiso 1 1 calc R . .
H11 H 0.1041 0.6514 0.0720 0.089 Uiso 1 1 calc R . .
C10 C 0.2257(11) 0.5153(3) 0.1029(4) 0.0432(14) Uani 1 1 d . . .
H16 H 0.0828 0.5246 0.0758 0.052 Uiso 1 1 calc R . .
C11 C 0.2868(14) 0.4580(3) 0.1521(5) 0.0547(18) Uani 1 1 d . . .
H15 H 0.1918 0.4228 0.1625 0.066 Uiso 1 1 calc R . .
C12 C 0.5135(14) 0.4627(3) 0.1828(5) 0.0563(18) Uani 1 1 d . . .
H14 H 0.5958 0.4314 0.2177 0.068 Uiso 1 1 calc R . .
C13 C 0.4455(13) 0.5733(5) 0.3688(5) 0.074(3) Uani 1 1 d . . .
H21 H 0.5976 0.5795 0.3863 0.089 Uiso 1 1 calc R . .
C14 C 0.3005(16) 0.6185(4) 0.3221(5) 0.064(2) Uani 1 1 d . . .
H20 H 0.3377 0.6604 0.3032 0.076 Uiso 1 1 calc R . .
C15 C 0.0901(12) 0.5883(4) 0.3097(5) 0.0600(19) Uani 1 1 d . . .
H19 H -0.0383 0.6068 0.2801 0.072 Uiso 1 1 calc R . .
C16 C 0.1022(14) 0.5276(4) 0.3476(6) 0.066(2) Uani 1 1 d . . .
H18 H -0.0162 0.4978 0.3488 0.079 Uiso 1 1 calc R . .
C17 C 0.3183(17) 0.5176(4) 0.3838(5) 0.071(2) Uani 1 1 d . . .
H17 H 0.3713 0.4798 0.4136 0.086 Uiso 1 1 calc R . .


_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 2.012(7) . ?
Fe1 C13 2.016(6) . ?
Fe1 C16 2.039(7) . ?
Fe1 C11 2.038(6) . ?
Fe1 C12 2.037(6) . ?
Fe1 C10 2.038(6) . ?
Fe1 C15 2.041(7) . ?
Fe1 C14 2.042(6) . ?
Fe1 C1 2.047(6) . ?
Fe1 C2 2.063(5) . ?
S1 C4 1.777(6) . ?
S1 C3 1.828(6) . ?
S2 C4 1.671(5) . ?
O1 C7 1.412(9) . ?
O1 C6 1.416(9) . ?
N1 C4 1.318(8) . ?
N1 C5 1.476(8) . ?
N1 C8 1.471(7) . ?
C1 C2 1.417(8) . ?
C1 C12 1.426(10) . ?
C1 H1 0.9300 . ?
C2 C10 1.417(8) . ?
C2 C3 1.502(8) . ?
C3 C9 1.522(9) . ?
C3 H10 0.9800 . ?
C5 C6 1.489(11) . ?
C5 H9 0.9700 . ?
C5 H8 0.9700 . ?
C6 H7 0.9700 . ?
C6 H6 0.9700 . ?
C7 C8 1.486(11) . ?
C7 H5 0.9700 . ?
C7 H4 0.9700 . ?
C8 H2 0.9700 . ?
C8 H3 0.9700 . ?
C9 H13 0.9600 . ?
C9 H12 0.9600 . ?
C9 H11 0.9600 . ?
C10 C11 1.402(9) . ?
C10 H16 0.9300 . ?
C11 C12 1.392(11) . ?
C11 H15 0.9300 . ?
C12 H14 0.9300 . ?
C13 C14 1.405(12) . ?
C13 C17 1.389(13) . ?
C13 H21 0.9300 . ?
C14 C15 1.394(11) . ?
C14 H20 0.9300 . ?
C15 C16 1.355(11) . ?
C15 H19 0.9300 . ?
C16 C17 1.368(12) . ?
C16 H18 0.9300 . ?
C17 H17 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 C13 40.4(4) . . ?
C17 Fe1 C16 39.5(4) . . ?
C13 Fe1 C16 67.1(3) . . ?
C17 Fe1 C11 115.8(3) . . ?
C13 Fe1 C11 149.5(4) . . ?
C16 Fe1 C11 107.0(3) . . ?
C17 Fe1 C12 106.7(3) . . ?
C13 Fe1 C12 117.7(4) . . ?
C16 Fe1 C12 126.4(3) . . ?
C11 Fe1 C12 40.0(3) . . ?
C17 Fe1 C10 149.2(3) . . ?
C13 Fe1 C10 169.5(4) . . ?
C16 Fe1 C10 118.0(3) . . ?
C11 Fe1 C10 40.2(3) . . ?
C12 Fe1 C10 67.7(3) . . ?
C17 Fe1 C15 66.0(3) . . ?
C13 Fe1 C15 67.2(3) . . ?
C16 Fe1 C15 38.8(3) . . ?
C11 Fe1 C15 128.1(3) . . ?
C12 Fe1 C15 163.6(3) . . ?
C10 Fe1 C15 110.4(3) . . ?
C17 Fe1 C14 67.3(3) . . ?
C13 Fe1 C14 40.5(4) . . ?
C16 Fe1 C14 66.6(3) . . ?
C11 Fe1 C14 166.8(4) . . ?
C12 Fe1 C14 153.1(4) . . ?
C10 Fe1 C14 131.1(3) . . ?
C15 Fe1 C14 39.9(3) . . ?
C17 Fe1 C1 128.9(3) . . ?
C13 Fe1 C1 109.8(3) . . ?
C16 Fe1 C1 165.2(3) . . ?
C11 Fe1 C1 67.7(3) . . ?
C12 Fe1 C1 40.9(3) . . ?
C10 Fe1 C1 67.7(2) . . ?
C15 Fe1 C1 155.0(3) . . ?
C14 Fe1 C1 121.3(3) . . ?
C17 Fe1 C2 168.0(3) . . ?
C13 Fe1 C2 131.2(3) . . ?
C16 Fe1 C2 152.2(3) . . ?
C11 Fe1 C2 67.9(2) . . ?
C12 Fe1 C2 68.3(2) . . ?
C10 Fe1 C2 40.4(2) . . ?
C15 Fe1 C2 121.7(3) . . ?
C14 Fe1 C2 111.9(3) . . ?
C1 Fe1 C2 40.3(2) . . ?
C4 S1 C3 104.8(3) . . ?
C7 O1 C6 109.1(5) . . ?
C4 N1 C5 122.8(5) . . ?
C4 N1 C8 125.8(5) . . ?
C5 N1 C8 111.0(5) . . ?
C2 C1 C12 108.1(6) . . ?
C2 C1 Fe1 70.5(3) . . ?
C12 C1 Fe1 69.2(4) . . ?
C2 C1 H1 125.9 . . ?
C12 C1 H1 125.9 . . ?
Fe1 C1 H1 126.0 . . ?
C1 C2 C10 106.8(5) . . ?
C1 C2 C3 127.9(5) . . ?
C10 C2 C3 125.1(5) . . ?
C1 C2 Fe1 69.2(3) . . ?
C10 C2 Fe1 68.9(3) . . ?
C3 C2 Fe1 131.2(4) . . ?
C2 C3 C9 113.8(5) . . ?
C2 C3 S1 107.8(4) . . ?
C9 C3 S1 111.2(4) . . ?
C2 C3 H10 107.9 . . ?
C9 C3 H10 107.9 . . ?
S1 C3 H10 107.9 . . ?
N1 C4 S2 124.2(4) . . ?
N1 C4 S1 113.4(4) . . ?
S2 C4 S1 122.4(3) . . ?
N1 C5 C6 110.6(6) . . ?
N1 C5 H9 109.5 . . ?
C6 C5 H9 109.5 . . ?
N1 C5 H8 109.5 . . ?
C6 C5 H8 109.5 . . ?
H9 C5 H8 108.1 . . ?
O1 C6 C5 112.5(6) . . ?
O1 C6 H7 109.1 . . ?
C5 C6 H7 109.1 . . ?
O1 C6 H6 109.1 . . ?
C5 C6 H6 109.1 . . ?
H7 C6 H6 107.8 . . ?
O1 C7 C8 111.6(7) . . ?
O1 C7 H5 109.3 . . ?
C8 C7 H5 109.3 . . ?
O1 C7 H4 109.3 . . ?
C8 C7 H4 109.3 . . ?
H5 C7 H4 108.0 . . ?
N1 C8 C7 111.2(6) . . ?
N1 C8 H2 109.4 . . ?
C7 C8 H2 109.4 . . ?
N1 C8 H3 109.4 . . ?
C7 C8 H3 109.4 . . ?
H2 C8 H3 108.0 . . ?
C3 C9 H13 109.5 . . ?
C3 C9 H12 109.5 . . ?
H13 C9 H12 109.5 . . ?
C3 C9 H11 109.5 . . ?
H13 C9 H11 109.5 . . ?
H12 C9 H11 109.5 . . ?
C11 C10 C2 108.7(6) . . ?
C11 C10 Fe1 69.9(3) . . ?
C2 C10 Fe1 70.7(3) . . ?
C11 C10 H16 125.6 . . ?
C2 C10 H16 125.6 . . ?
Fe1 C10 H16 125.4 . . ?
C12 C11 C10 108.6(6) . . ?
C12 C11 Fe1 70.0(4) . . ?
C10 C11 Fe1 69.9(3) . . ?
C12 C11 H15 125.7 . . ?
C10 C11 H15 125.7 . . ?
Fe1 C11 H15 126.0 . . ?
C11 C12 C1 107.8(6) . . ?
C11 C12 Fe1 70.1(4) . . ?
C1 C12 Fe1 69.9(3) . . ?
C11 C12 H14 126.1 . . ?
C1 C12 H14 126.1 . . ?
Fe1 C12 H14 125.5 . . ?
C14 C13 C17 106.9(7) . . ?
C14 C13 Fe1 70.7(4) . . ?
C17 C13 Fe1 69.6(4) . . ?
C14 C13 H21 126.5 . . ?
C17 C13 H21 126.5 . . ?
Fe1 C13 H21 124.7 . . ?
C15 C14 C13 106.7(7) . . ?
C15 C14 Fe1 70.0(4) . . ?
C13 C14 Fe1 68.8(4) . . ?
C15 C14 H20 126.7 . . ?
C13 C14 H20 126.7 . . ?
Fe1 C14 H20 126.1 . . ?
C16 C15 C14 109.2(7) . . ?
C16 C15 Fe1 70.5(4) . . ?
C14 C15 Fe1 70.1(4) . . ?
C16 C15 H19 125.4 . . ?
C14 C15 H19 125.4 . . ?
Fe1 C15 H19 125.6 . . ?
C15 C16 C17 108.4(7) . . ?
C15 C16 Fe1 70.7(4) . . ?
C17 C16 Fe1 69.2(4) . . ?
C15 C16 H18 125.8 . . ?
C17 C16 H18 125.8 . . ?
Fe1 C16 H18 125.9 . . ?
C16 C17 C13 108.8(8) . . ?
C16 C17 Fe1 71.4(4) . . ?
C13 C17 Fe1 70.0(4) . . ?
C16 C17 H17 125.6 . . ?
C13 C17 H17 125.6 . . ?
Fe1 C17 H17 124.6 . . ?

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
C17 Fe1 C1 C2 -172.4(4) . . . . ?
C13 Fe1 C1 C2 -131.0(5) . . . . ?
C16 Fe1 C1 C2 153.6(10) . . . . ?
C11 Fe1 C1 C2 81.7(4) . . . . ?
C12 Fe1 C1 C2 119.2(5) . . . . ?
C10 Fe1 C1 C2 38.0(3) . . . . ?
C15 Fe1 C1 C2 -52.7(8) . . . . ?
C14 Fe1 C1 C2 -87.6(5) . . . . ?
C17 Fe1 C1 C12 68.3(6) . . . . ?
C13 Fe1 C1 C12 109.7(5) . . . . ?
C16 Fe1 C1 C12 34.3(13) . . . . ?
C11 Fe1 C1 C12 -37.6(4) . . . . ?
C10 Fe1 C1 C12 -81.2(4) . . . . ?
C15 Fe1 C1 C12 -171.9(6) . . . . ?
C14 Fe1 C1 C12 153.1(5) . . . . ?
C2 Fe1 C1 C12 -119.2(5) . . . . ?
C12 C1 C2 C10 0.3(6) . . . . ?
Fe1 C1 C2 C10 -58.9(4) . . . . ?
C12 C1 C2 C3 -174.2(5) . . . . ?
Fe1 C1 C2 C3 126.6(5) . . . . ?
C12 C1 C2 Fe1 59.1(4) . . . . ?
C17 Fe1 C2 C1 29.4(15) . . . . ?
C13 Fe1 C2 C1 70.5(5) . . . . ?
C16 Fe1 C2 C1 -165.9(6) . . . . ?
C11 Fe1 C2 C1 -81.1(4) . . . . ?
C12 Fe1 C2 C1 -37.9(4) . . . . ?
C10 Fe1 C2 C1 -118.5(5) . . . . ?
C15 Fe1 C2 C1 156.7(4) . . . . ?
C14 Fe1 C2 C1 113.1(4) . . . . ?
C17 Fe1 C2 C10 148.0(14) . . . . ?
C13 Fe1 C2 C10 -170.9(5) . . . . ?
C16 Fe1 C2 C10 -47.4(7) . . . . ?
C11 Fe1 C2 C10 37.4(4) . . . . ?
C12 Fe1 C2 C10 80.6(4) . . . . ?
C15 Fe1 C2 C10 -84.7(4) . . . . ?
C14 Fe1 C2 C10 -128.4(4) . . . . ?
C1 Fe1 C2 C10 118.5(5) . . . . ?
C17 Fe1 C2 C3 -93.3(15) . . . . ?
C13 Fe1 C2 C3 -52.3(7) . . . . ?
C16 Fe1 C2 C3 71.3(8) . . . . ?
C11 Fe1 C2 C3 156.1(6) . . . . ?
C12 Fe1 C2 C3 -160.7(6) . . . . ?
C10 Fe1 C2 C3 118.7(7) . . . . ?
C15 Fe1 C2 C3 33.9(6) . . . . ?
C14 Fe1 C2 C3 -9.7(6) . . . . ?
C1 Fe1 C2 C3 -122.8(7) . . . . ?
C1 C2 C3 C9 -170.3(6) . . . . ?
C10 C2 C3 C9 16.1(8) . . . . ?
Fe1 C2 C3 C9 -75.5(7) . . . . ?
C1 C2 C3 S1 -46.4(6) . . . . ?
C10 C2 C3 S1 140.0(5) . . . . ?
Fe1 C2 C3 S1 48.4(6) . . . . ?
C4 S1 C3 C2 154.3(4) . . . . ?
C4 S1 C3 C9 -80.3(5) . . . . ?
C5 N1 C4 S2 2.3(9) . . . . ?
C8 N1 C4 S2 174.5(5) . . . . ?
C5 N1 C4 S1 -177.6(5) . . . . ?
C8 N1 C4 S1 -5.4(8) . . . . ?
C3 S1 C4 N1 179.2(4) . . . . ?
C3 S1 C4 S2 -0.7(4) . . . . ?
C4 N1 C5 C6 -136.7(7) . . . . ?
C8 N1 C5 C6 50.1(8) . . . . ?
C7 O1 C6 C5 60.6(9) . . . . ?
N1 C5 C6 O1 -55.7(9) . . . . ?
C6 O1 C7 C8 -60.8(9) . . . . ?
C4 N1 C8 C7 135.9(7) . . . . ?
C5 N1 C8 C7 -51.1(8) . . . . ?
O1 C7 C8 N1 57.1(8) . . . . ?
C1 C2 C10 C11 -0.6(6) . . . . ?
C3 C2 C10 C11 174.1(5) . . . . ?
Fe1 C2 C10 C11 -59.7(4) . . . . ?
C1 C2 C10 Fe1 59.1(4) . . . . ?
C3 C2 C10 Fe1 -126.2(5) . . . . ?
C17 Fe1 C10 C11 -48.1(8) . . . . ?
C13 Fe1 C10 C11 159.8(15) . . . . ?
C16 Fe1 C10 C11 -83.4(5) . . . . ?
C12 Fe1 C10 C11 37.1(4) . . . . ?
C15 Fe1 C10 C11 -125.3(5) . . . . ?
C14 Fe1 C10 C11 -165.8(5) . . . . ?
C1 Fe1 C10 C11 81.5(4) . . . . ?
C2 Fe1 C10 C11 119.4(6) . . . . ?
C17 Fe1 C10 C2 -167.5(6) . . . . ?
C13 Fe1 C10 C2 40.4(17) . . . . ?
C16 Fe1 C10 C2 157.2(4) . . . . ?
C11 Fe1 C10 C2 -119.4(6) . . . . ?
C12 Fe1 C10 C2 -82.3(4) . . . . ?
C15 Fe1 C10 C2 115.2(4) . . . . ?
C14 Fe1 C10 C2 74.8(5) . . . . ?
C1 Fe1 C10 C2 -37.9(3) . . . . ?
C2 C10 C11 C12 0.8(7) . . . . ?
Fe1 C10 C11 C12 -59.5(5) . . . . ?
C2 C10 C11 Fe1 60.3(4) . . . . ?
C17 Fe1 C11 C12 -85.4(5) . . . . ?
C13 Fe1 C11 C12 -53.2(8) . . . . ?
C16 Fe1 C11 C12 -126.9(5) . . . . ?
C10 Fe1 C11 C12 119.6(6) . . . . ?
C15 Fe1 C11 C12 -164.2(4) . . . . ?
C14 Fe1 C11 C12 174.1(11) . . . . ?
C1 Fe1 C11 C12 38.4(4) . . . . ?
C2 Fe1 C11 C12 82.1(4) . . . . ?
C17 Fe1 C11 C10 155.0(5) . . . . ?
C13 Fe1 C11 C10 -172.9(5) . . . . ?
C16 Fe1 C11 C10 113.4(5) . . . . ?
C12 Fe1 C11 C10 -119.6(6) . . . . ?
C15 Fe1 C11 C10 76.2(5) . . . . ?
C14 Fe1 C11 C10 54.5(14) . . . . ?
C1 Fe1 C11 C10 -81.2(4) . . . . ?
C2 Fe1 C11 C10 -37.5(4) . . . . ?
C10 C11 C12 C1 -0.6(7) . . . . ?
Fe1 C11 C12 C1 -60.1(4) . . . . ?
C10 C11 C12 Fe1 59.4(4) . . . . ?
C2 C1 C12 C11 0.2(7) . . . . ?
Fe1 C1 C12 C11 60.1(5) . . . . ?
C2 C1 C12 Fe1 -59.9(4) . . . . ?
C17 Fe1 C12 C11 110.5(5) . . . . ?
C13 Fe1 C12 C11 152.6(5) . . . . ?
C16 Fe1 C12 C11 71.7(5) . . . . ?
C10 Fe1 C12 C11 -37.4(4) . . . . ?
C15 Fe1 C12 C11 49.3(12) . . . . ?
C14 Fe1 C12 C11 -177.1(6) . . . . ?
C1 Fe1 C12 C11 -118.5(6) . . . . ?
C2 Fe1 C12 C11 -81.1(4) . . . . ?
C17 Fe1 C12 C1 -131.0(5) . . . . ?
C13 Fe1 C12 C1 -88.8(5) . . . . ?
C16 Fe1 C12 C1 -169.7(4) . . . . ?
C11 Fe1 C12 C1 118.5(6) . . . . ?
C10 Fe1 C12 C1 81.2(4) . . . . ?
C15 Fe1 C12 C1 167.8(9) . . . . ?
C14 Fe1 C12 C1 -58.5(8) . . . . ?
C2 Fe1 C12 C1 37.4(4) . . . . ?
C17 Fe1 C13 C14 -117.3(7) . . . . ?
C16 Fe1 C13 C14 -80.2(5) . . . . ?
C11 Fe1 C13 C14 -165.1(6) . . . . ?
C12 Fe1 C13 C14 159.4(4) . . . . ?
C10 Fe1 C13 C14 41.0(17) . . . . ?
C15 Fe1 C13 C14 -38.0(5) . . . . ?
C1 Fe1 C13 C14 115.3(4) . . . . ?
C2 Fe1 C13 C14 74.9(5) . . . . ?
C16 Fe1 C13 C17 37.1(5) . . . . ?
C11 Fe1 C13 C17 -47.8(8) . . . . ?
C12 Fe1 C13 C17 -83.3(6) . . . . ?
C10 Fe1 C13 C17 158.3(14) . . . . ?
C15 Fe1 C13 C17 79.3(6) . . . . ?
C14 Fe1 C13 C17 117.3(7) . . . . ?
C1 Fe1 C13 C17 -127.4(5) . . . . ?
C2 Fe1 C13 C17 -167.8(5) . . . . ?
C17 C13 C14 C15 -0.5(7) . . . . ?
Fe1 C13 C14 C15 60.1(4) . . . . ?
C17 C13 C14 Fe1 -60.6(5) . . . . ?
C17 Fe1 C14 C15 -79.3(5) . . . . ?
C13 Fe1 C14 C15 -117.9(7) . . . . ?
C16 Fe1 C14 C15 -36.3(5) . . . . ?
C11 Fe1 C14 C15 26.9(14) . . . . ?
C12 Fe1 C14 C15 -161.4(6) . . . . ?
C10 Fe1 C14 C15 71.2(5) . . . . ?
C1 Fe1 C14 C15 157.8(4) . . . . ?
C2 Fe1 C14 C15 113.6(4) . . . . ?
C17 Fe1 C14 C13 38.6(5) . . . . ?
C16 Fe1 C14 C13 81.7(5) . . . . ?
C11 Fe1 C14 C13 144.9(12) . . . . ?
C12 Fe1 C14 C13 -43.5(8) . . . . ?
C10 Fe1 C14 C13 -170.8(4) . . . . ?
C15 Fe1 C14 C13 117.9(7) . . . . ?
C1 Fe1 C14 C13 -84.2(5) . . . . ?
C2 Fe1 C14 C13 -128.4(5) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
Fe1 C14 C15 C16 59.9(5) . . . . ?
C13 C14 C15 Fe1 -59.3(4) . . . . ?
C17 Fe1 C15 C16 -37.3(5) . . . . ?
C13 Fe1 C15 C16 -81.4(6) . . . . ?
C11 Fe1 C15 C16 67.6(6) . . . . ?
C12 Fe1 C15 C16 29.4(13) . . . . ?
C10 Fe1 C15 C16 109.6(5) . . . . ?
C14 Fe1 C15 C16 -119.9(7) . . . . ?
C1 Fe1 C15 C16 -169.6(6) . . . . ?
C2 Fe1 C15 C16 153.2(5) . . . . ?
C17 Fe1 C15 C14 82.6(5) . . . . ?
C13 Fe1 C15 C14 38.5(5) . . . . ?
C16 Fe1 C15 C14 119.9(7) . . . . ?
C11 Fe1 C15 C14 -172.5(4) . . . . ?
C12 Fe1 C15 C14 149.3(10) . . . . ?
C10 Fe1 C15 C14 -130.5(5) . . . . ?
C1 Fe1 C15 C14 -49.7(8) . . . . ?
C2 Fe1 C15 C14 -86.9(5) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
Fe1 C15 C16 C17 59.1(5) . . . . ?
C14 C15 C16 Fe1 -59.6(5) . . . . ?
C17 Fe1 C16 C15 119.4(7) . . . . ?
C13 Fe1 C16 C15 81.5(6) . . . . ?
C11 Fe1 C16 C15 -130.4(5) . . . . ?
C12 Fe1 C16 C15 -170.1(5) . . . . ?
C10 Fe1 C16 C15 -88.3(5) . . . . ?
C14 Fe1 C16 C15 37.3(5) . . . . ?
C1 Fe1 C16 C15 162.6(10) . . . . ?
C2 Fe1 C16 C15 -55.6(8) . . . . ?
C13 Fe1 C16 C17 -37.9(6) . . . . ?
C11 Fe1 C16 C17 110.1(5) . . . . ?
C12 Fe1 C16 C17 70.5(6) . . . . ?
C10 Fe1 C16 C17 152.3(5) . . . . ?
C15 Fe1 C16 C17 -119.4(7) . . . . ?
C14 Fe1 C16 C17 -82.1(6) . . . . ?
C1 Fe1 C16 C17 43.2(13) . . . . ?
C2 Fe1 C16 C17 -175.0(5) . . . . ?
C15 C16 C17 C13 0.2(9) . . . . ?
Fe1 C16 C17 C13 60.2(5) . . . . ?
C15 C16 C17 Fe1 -60.0(5) . . . . ?
C14 C13 C17 C16 0.2(8) . . . . ?
Fe1 C13 C17 C16 -61.1(5) . . . . ?
C14 C13 C17 Fe1 61.3(5) . . . . ?
C13 Fe1 C17 C16 119.0(8) . . . . ?
C11 Fe1 C17 C16 -85.7(6) . . . . ?
C12 Fe1 C17 C16 -127.6(5) . . . . ?
C10 Fe1 C17 C16 -53.4(8) . . . . ?
C15 Fe1 C17 C16 36.6(5) . . . . ?
C14 Fe1 C17 C16 80.3(6) . . . . ?
C1 Fe1 C17 C16 -167.0(5) . . . . ?
C2 Fe1 C17 C16 168.8(12) . . . . ?
C16 Fe1 C17 C13 -119.0(8) . . . . ?
C11 Fe1 C17 C13 155.3(5) . . . . ?
C12 Fe1 C17 C13 113.4(6) . . . . ?
C10 Fe1 C17 C13 -172.4(6) . . . . ?
C15 Fe1 C17 C13 -82.4(6) . . . . ?
C14 Fe1 C17 C13 -38.7(5) . . . . ?
C1 Fe1 C17 C13 73.9(6) . . . . ?
C2 Fe1 C17 C13 49.8(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_dongjunyang20160125
_database_code_depnum_ccdc_archive 'CCDC 2163499'
loop_
_audit_author_name
_audit_author_address
'Junyang Dong'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 Fe N S2'
_chemical_formula_weight         361.33

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

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

_cell_length_a                   8.8003(10)
_cell_length_b                   17.2762(19)
_cell_length_c                   11.4665(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1743.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6986
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19805
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.98
_reflns_number_total             4087
_reflns_number_gt                3601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(14)
_refine_ls_number_reflns         4087
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.07469(3) -0.086887(13) 1.00302(3) 0.03751(8) Uani 1 1 d . . .
S1 S 0.66800(8) 0.08199(4) 0.94144(5) 0.05433(16) Uani 1 1 d . . .
S2 S 0.50449(8) 0.06989(5) 1.17192(6) 0.06411(19) Uani 1 1 d . . .
N1 N 0.44586(17) 0.17222(9) 1.0062(2) 0.0462(4) Uani 1 1 d . . .
C1 C 1.2275(4) -0.1721(2) 1.0249(4) 0.0867(11) Uani 1 1 d . . .
H5 H 1.3095 -0.1811 0.9756 0.104 Uiso 1 1 calc R . .
C2 C 1.2300(4) -0.1261(2) 1.1200(4) 0.0860(11) Uani 1 1 d . . .
H4 H 1.3136 -0.0988 1.1478 0.103 Uiso 1 1 calc R . .
C3 C 1.0829(4) -0.12674(16) 1.1700(3) 0.0723(8) Uani 1 1 d . . .
H3 H 1.0514 -0.0997 1.2358 0.087 Uiso 1 1 calc R . .
C4 C 0.9940(3) -0.17609(15) 1.1011(3) 0.0578(7) Uani 1 1 d . . .
H1 H 0.8921 -0.1881 1.1130 0.069 Uiso 1 1 calc R . .
C5 C 1.0851(4) -0.20362(13) 1.0122(4) 0.0726(8) Uani 1 1 d . . .
H2 H 1.0552 -0.2377 0.9537 0.087 Uiso 1 1 calc R . .
C6 C 1.1611(3) 0.01086(15) 0.9326(3) 0.0686(9) Uani 1 1 d . . .
H23 H 1.2596 0.0292 0.9427 0.082 Uiso 1 1 calc R . .
C7 C 1.0356(2) 0.02873(11) 1.0046(3) 0.0538(5) Uani 1 1 d . . .
H22 H 1.0366 0.0606 1.0700 0.065 Uiso 1 1 calc R . .
C8 C 0.9071(2) -0.01111(11) 0.95847(19) 0.0393(4) Uani 1 1 d . . .
C9 C 0.9570(3) -0.05239(16) 0.8584(2) 0.0540(6) Uani 1 1 d . . .
H6 H 0.8969 -0.0832 0.8106 0.065 Uiso 1 1 calc R . .
C10 C 1.1135(3) -0.03840(18) 0.8446(3) 0.0689(8) Uani 1 1 d . . .
H7 H 1.1747 -0.0588 0.7860 0.083 Uiso 1 1 calc R . .
C11 C 0.7490(2) -0.00605(11) 1.0062(2) 0.0424(4) Uani 1 1 d . . .
H8 H 0.7548 0.0008 1.0909 0.051 Uiso 1 1 calc R . .
C12 C 0.5287(2) 0.11231(14) 1.0425(2) 0.0435(5) Uani 1 1 d . . .
C13 C 0.4645(3) 0.20826(14) 0.8906(2) 0.0530(6) Uani 1 1 d . . .
H12 H 0.5699 0.2037 0.8668 0.064 Uiso 1 1 calc R . .
H13 H 0.4407 0.2629 0.8964 0.064 Uiso 1 1 calc R . .
C14 C 0.3654(3) 0.17242(16) 0.7990(3) 0.0646(7) Uani 1 1 d . . .
H10 H 0.3971 0.1200 0.7854 0.097 Uiso 1 1 calc R . .
H9 H 0.3739 0.2015 0.7279 0.097 Uiso 1 1 calc R . .
H11 H 0.2617 0.1728 0.8249 0.097 Uiso 1 1 calc R . .
C15 C 0.3228(3) 0.20384(16) 1.0787(3) 0.0627(7) Uani 1 1 d . . .
H17 H 0.2787 0.1624 1.1247 0.075 Uiso 1 1 calc R . .
H18 H 0.2438 0.2244 1.0284 0.075 Uiso 1 1 calc R . .
C16 C 0.3771(4) 0.2666(2) 1.1588(4) 0.0976(11) Uani 1 1 d . . .
H14 H 0.4526 0.2460 1.2107 0.146 Uiso 1 1 calc R . .
H16 H 0.2930 0.2860 1.2034 0.146 Uiso 1 1 calc R . .
H15 H 0.4205 0.3078 1.1137 0.146 Uiso 1 1 calc R . .
C17 C 0.6491(3) -0.07530(15) 0.9802(3) 0.0624(7) Uani 1 1 d . . .
H21 H 0.6435 -0.0830 0.8974 0.094 Uiso 1 1 calc R . .
H20 H 0.5490 -0.0663 1.0106 0.094 Uiso 1 1 calc R . .
H19 H 0.6915 -0.1206 1.0163 0.094 Uiso 1 1 calc R . .


_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 C1 2.009(2) . ?
Fe1 C5 2.021(2) . ?
Fe1 C6 2.021(2) . ?
Fe1 C7 2.0269(19) . ?
Fe1 C2 2.031(3) . ?
Fe1 C10 2.030(3) . ?
Fe1 C4 2.036(2) . ?
Fe1 C8 2.037(2) . ?
Fe1 C3 2.036(3) . ?
Fe1 C9 2.043(3) . ?
S1 C12 1.766(2) . ?
S1 C11 1.836(2) . ?
S2 C12 1.669(2) . ?
N1 C12 1.333(3) . ?
N1 C15 1.471(3) . ?
N1 C13 1.474(3) . ?
C1 C2 1.349(5) . ?
C1 C5 1.374(5) . ?
C1 H5 0.9300 . ?
C2 C3 1.416(5) . ?
C2 H4 0.9300 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H1 0.9300 . ?
C5 H2 0.9300 . ?
C6 C10 1.385(5) . ?
C6 C7 1.414(4) . ?
C6 H23 0.9300 . ?
C7 C8 1.426(3) . ?
C7 H22 0.9300 . ?
C8 C9 1.420(3) . ?
C8 C11 1.497(3) . ?
C9 C10 1.407(4) . ?
C9 H6 0.9300 . ?
C10 H7 0.9300 . ?
C11 C17 1.514(3) . ?
C11 H8 0.9800 . ?
C13 C14 1.499(4) . ?
C13 H12 0.9700 . ?
C13 H13 0.9700 . ?
C14 H10 0.9600 . ?
C14 H9 0.9600 . ?
C14 H11 0.9600 . ?
C15 C16 1.499(4) . ?
C15 H17 0.9700 . ?
C15 H18 0.9700 . ?
C16 H14 0.9600 . ?
C16 H16 0.9600 . ?
C16 H15 0.9600 . ?
C17 H21 0.9600 . ?
C17 H20 0.9600 . ?
C17 H19 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
C1 Fe1 C5 39.85(14) . . ?
C1 Fe1 C6 114.22(13) . . ?
C5 Fe1 C6 146.87(13) . . ?
C1 Fe1 C7 146.56(14) . . ?
C5 Fe1 C7 172.02(13) . . ?
C6 Fe1 C7 40.89(12) . . ?
C1 Fe1 C2 39.01(16) . . ?
C5 Fe1 C2 66.58(16) . . ?
C6 Fe1 C2 106.82(13) . . ?
C7 Fe1 C2 115.91(16) . . ?
C1 Fe1 C10 107.55(13) . . ?
C5 Fe1 C10 116.77(15) . . ?
C6 Fe1 C10 40.00(14) . . ?
C7 Fe1 C10 68.29(14) . . ?
C2 Fe1 C10 127.99(14) . . ?
C1 Fe1 C4 67.04(12) . . ?
C5 Fe1 C4 39.83(13) . . ?
C6 Fe1 C4 170.02(15) . . ?
C7 Fe1 C4 132.97(12) . . ?
C2 Fe1 C4 67.52(11) . . ?
C10 Fe1 C4 149.96(14) . . ?
C1 Fe1 C8 170.58(15) . . ?
C5 Fe1 C8 133.38(12) . . ?
C6 Fe1 C8 68.62(9) . . ?
C7 Fe1 C8 41.07(9) . . ?
C2 Fe1 C8 150.12(16) . . ?
C10 Fe1 C8 68.43(10) . . ?
C4 Fe1 C8 111.85(9) . . ?
C1 Fe1 C3 67.12(14) . . ?
C5 Fe1 C3 67.19(14) . . ?
C6 Fe1 C3 130.18(14) . . ?
C7 Fe1 C3 109.31(14) . . ?
C2 Fe1 C3 40.75(14) . . ?
C10 Fe1 C3 167.27(14) . . ?
C4 Fe1 C3 40.26(12) . . ?
C8 Fe1 C3 118.60(11) . . ?
C1 Fe1 C9 130.85(15) . . ?
C5 Fe1 C9 110.86(15) . . ?
C6 Fe1 C9 67.84(13) . . ?
C7 Fe1 C9 68.52(12) . . ?
C2 Fe1 C9 166.89(15) . . ?
C10 Fe1 C9 40.42(11) . . ?
C4 Fe1 C9 119.48(11) . . ?
C8 Fe1 C9 40.73(9) . . ?
C3 Fe1 C9 151.58(13) . . ?
C12 S1 C11 104.47(11) . . ?
C12 N1 C15 121.0(2) . . ?
C12 N1 C13 123.2(2) . . ?
C15 N1 C13 115.69(18) . . ?
C2 C1 C5 109.5(3) . . ?
C2 C1 Fe1 71.36(17) . . ?
C5 C1 Fe1 70.55(14) . . ?
C2 C1 H5 125.2 . . ?
C5 C1 H5 125.2 . . ?
Fe1 C1 H5 124.4 . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 Fe1 69.63(18) . . ?
C3 C2 Fe1 69.81(16) . . ?
C1 C2 H4 126.0 . . ?
C3 C2 H4 126.0 . . ?
Fe1 C2 H4 126.1 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 Fe1 69.86(15) . . ?
C2 C3 Fe1 69.44(17) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 Fe1 69.53(15) . . ?
C3 C4 Fe1 69.87(15) . . ?
C5 C4 H1 126.2 . . ?
C3 C4 H1 126.2 . . ?
Fe1 C4 H1 125.9 . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 Fe1 69.60(15) . . ?
C4 C5 Fe1 70.64(14) . . ?
C1 C5 H2 125.8 . . ?
C4 C5 H2 125.8 . . ?
Fe1 C5 H2 125.5 . . ?
C10 C6 C7 108.9(2) . . ?
C10 C6 Fe1 70.36(15) . . ?
C7 C6 Fe1 69.80(13) . . ?
C10 C6 H23 125.6 . . ?
C7 C6 H23 125.6 . . ?
Fe1 C6 H23 125.9 . . ?
C6 C7 C8 107.3(3) . . ?
C6 C7 Fe1 69.31(13) . . ?
C8 C7 Fe1 69.86(11) . . ?
C6 C7 H22 126.3 . . ?
C8 C7 H22 126.3 . . ?
Fe1 C7 H22 126.1 . . ?
C7 C8 C9 107.3(2) . . ?
C7 C8 C11 125.0(2) . . ?
C9 C8 C11 127.7(2) . . ?
C7 C8 Fe1 69.07(11) . . ?
C9 C8 Fe1 69.86(13) . . ?
C11 C8 Fe1 128.22(15) . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 Fe1 69.27(15) . . ?
C8 C9 Fe1 69.40(13) . . ?
C10 C9 H6 126.0 . . ?
C8 C9 H6 126.0 . . ?
Fe1 C9 H6 126.9 . . ?
C6 C10 C9 108.6(2) . . ?
C6 C10 Fe1 69.64(16) . . ?
C9 C10 Fe1 70.31(14) . . ?
C6 C10 H7 125.7 . . ?
C9 C10 H7 125.7 . . ?
Fe1 C10 H7 125.9 . . ?
C8 C11 C17 114.9(2) . . ?
C8 C11 S1 105.14(14) . . ?
C17 C11 S1 110.46(16) . . ?
C8 C11 H8 108.7 . . ?
C17 C11 H8 108.7 . . ?
S1 C11 H8 108.7 . . ?
N1 C12 S2 123.27(19) . . ?
N1 C12 S1 113.92(18) . . ?
S2 C12 S1 122.81(13) . . ?
N1 C13 C14 113.0(2) . . ?
N1 C13 H12 109.0 . . ?
C14 C13 H12 109.0 . . ?
N1 C13 H13 109.0 . . ?
C14 C13 H13 109.0 . . ?
H12 C13 H13 107.8 . . ?
C13 C14 H10 109.5 . . ?
C13 C14 H9 109.5 . . ?
H10 C14 H9 109.5 . . ?
C13 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
N1 C15 C16 112.3(2) . . ?
N1 C15 H17 109.1 . . ?
C16 C15 H17 109.1 . . ?
N1 C15 H18 109.1 . . ?
C16 C15 H18 109.1 . . ?
H17 C15 H18 107.9 . . ?
C15 C16 H14 109.5 . . ?
C15 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
C15 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
H16 C16 H15 109.5 . . ?
C11 C17 H21 109.5 . . ?
C11 C17 H20 109.5 . . ?
H21 C17 H20 109.5 . . ?
C11 C17 H19 109.5 . . ?
H21 C17 H19 109.5 . . ?
H20 C17 H19 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 Fe1 C1 C2 -119.6(3) . . . . ?
C6 Fe1 C1 C2 87.1(2) . . . . ?
C7 Fe1 C1 C2 52.5(4) . . . . ?
C10 Fe1 C1 C2 129.4(2) . . . . ?
C4 Fe1 C1 C2 -82.1(2) . . . . ?
C8 Fe1 C1 C2 -167.3(6) . . . . ?
C3 Fe1 C1 C2 -38.2(2) . . . . ?
C9 Fe1 C1 C2 167.98(19) . . . . ?
C6 Fe1 C1 C5 -153.4(2) . . . . ?
C7 Fe1 C1 C5 172.0(3) . . . . ?
C2 Fe1 C1 C5 119.6(3) . . . . ?
C10 Fe1 C1 C5 -111.0(3) . . . . ?
C4 Fe1 C1 C5 37.4(2) . . . . ?
C8 Fe1 C1 C5 -47.8(8) . . . . ?
C3 Fe1 C1 C5 81.3(2) . . . . ?
C9 Fe1 C1 C5 -72.5(3) . . . . ?
C5 C1 C2 C3 -1.0(3) . . . . ?
Fe1 C1 C2 C3 59.5(2) . . . . ?
C5 C1 C2 Fe1 -60.5(2) . . . . ?
C5 Fe1 C2 C1 37.4(2) . . . . ?
C6 Fe1 C2 C1 -107.9(2) . . . . ?
C7 Fe1 C2 C1 -150.9(2) . . . . ?
C10 Fe1 C2 C1 -69.1(3) . . . . ?
C4 Fe1 C2 C1 80.8(2) . . . . ?
C8 Fe1 C2 C1 175.9(2) . . . . ?
C3 Fe1 C2 C1 119.1(3) . . . . ?
C9 Fe1 C2 C1 -44.0(7) . . . . ?
C1 Fe1 C2 C3 -119.1(3) . . . . ?
C5 Fe1 C2 C3 -81.7(2) . . . . ?
C6 Fe1 C2 C3 133.0(2) . . . . ?
C7 Fe1 C2 C3 90.0(2) . . . . ?
C10 Fe1 C2 C3 171.77(19) . . . . ?
C4 Fe1 C2 C3 -38.29(19) . . . . ?
C8 Fe1 C2 C3 56.8(3) . . . . ?
C9 Fe1 C2 C3 -163.1(5) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
Fe1 C2 C3 C4 60.25(19) . . . . ?
C1 C2 C3 Fe1 -59.4(2) . . . . ?
C1 Fe1 C3 C4 -81.0(2) . . . . ?
C5 Fe1 C3 C4 -37.58(17) . . . . ?
C6 Fe1 C3 C4 175.92(16) . . . . ?
C7 Fe1 C3 C4 134.74(16) . . . . ?
C2 Fe1 C3 C4 -117.6(3) . . . . ?
C10 Fe1 C3 C4 -148.4(5) . . . . ?
C8 Fe1 C3 C4 90.69(18) . . . . ?
C9 Fe1 C3 C4 54.4(3) . . . . ?
C1 Fe1 C3 C2 36.7(2) . . . . ?
C5 Fe1 C3 C2 80.1(2) . . . . ?
C6 Fe1 C3 C2 -66.4(3) . . . . ?
C7 Fe1 C3 C2 -107.6(2) . . . . ?
C10 Fe1 C3 C2 -30.8(6) . . . . ?
C4 Fe1 C3 C2 117.6(3) . . . . ?
C8 Fe1 C3 C2 -151.7(2) . . . . ?
C9 Fe1 C3 C2 172.0(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
Fe1 C3 C4 C5 59.58(19) . . . . ?
C2 C3 C4 Fe1 -59.98(19) . . . . ?
C1 Fe1 C4 C5 -37.5(2) . . . . ?
C6 Fe1 C4 C5 -136.9(6) . . . . ?
C7 Fe1 C4 C5 175.0(2) . . . . ?
C2 Fe1 C4 C5 -79.9(2) . . . . ?
C10 Fe1 C4 C5 48.1(3) . . . . ?
C8 Fe1 C4 C5 132.43(19) . . . . ?
C3 Fe1 C4 C5 -118.6(3) . . . . ?
C9 Fe1 C4 C5 87.8(2) . . . . ?
C1 Fe1 C4 C3 81.2(2) . . . . ?
C5 Fe1 C4 C3 118.6(3) . . . . ?
C6 Fe1 C4 C3 -18.3(7) . . . . ?
C7 Fe1 C4 C3 -66.4(2) . . . . ?
C2 Fe1 C4 C3 38.7(2) . . . . ?
C10 Fe1 C4 C3 166.7(2) . . . . ?
C8 Fe1 C4 C3 -108.94(18) . . . . ?
C9 Fe1 C4 C3 -153.62(18) . . . . ?
C2 C1 C5 C4 0.7(3) . . . . ?
Fe1 C1 C5 C4 -60.28(19) . . . . ?
C2 C1 C5 Fe1 61.0(2) . . . . ?
C3 C4 C5 C1 -0.2(3) . . . . ?
Fe1 C4 C5 C1 59.63(19) . . . . ?
C3 C4 C5 Fe1 -59.80(18) . . . . ?
C6 Fe1 C5 C1 48.4(4) . . . . ?
C7 Fe1 C5 C1 -146.5(11) . . . . ?
C2 Fe1 C5 C1 -36.6(2) . . . . ?
C10 Fe1 C5 C1 85.6(3) . . . . ?
C4 Fe1 C5 C1 -119.1(3) . . . . ?
C8 Fe1 C5 C1 170.4(2) . . . . ?
C3 Fe1 C5 C1 -81.1(3) . . . . ?
C9 Fe1 C5 C1 129.5(2) . . . . ?
C1 Fe1 C5 C4 119.1(3) . . . . ?
C6 Fe1 C5 C4 167.5(2) . . . . ?
C7 Fe1 C5 C4 -27.4(13) . . . . ?
C2 Fe1 C5 C4 82.5(2) . . . . ?
C10 Fe1 C5 C4 -155.35(18) . . . . ?
C8 Fe1 C5 C4 -70.5(3) . . . . ?
C3 Fe1 C5 C4 37.98(18) . . . . ?
C9 Fe1 C5 C4 -111.42(19) . . . . ?
C1 Fe1 C6 C10 88.7(2) . . . . ?
C5 Fe1 C6 C10 57.1(3) . . . . ?
C7 Fe1 C6 C10 -119.8(3) . . . . ?
C2 Fe1 C6 C10 129.8(2) . . . . ?
C4 Fe1 C6 C10 -176.2(5) . . . . ?
C8 Fe1 C6 C10 -81.50(17) . . . . ?
C3 Fe1 C6 C10 168.48(18) . . . . ?
C9 Fe1 C6 C10 -37.49(16) . . . . ?
C1 Fe1 C6 C7 -151.4(2) . . . . ?
C5 Fe1 C6 C7 176.9(3) . . . . ?
C2 Fe1 C6 C7 -110.4(2) . . . . ?
C10 Fe1 C6 C7 119.8(3) . . . . ?
C4 Fe1 C6 C7 -56.3(7) . . . . ?
C8 Fe1 C6 C7 38.31(18) . . . . ?
C3 Fe1 C6 C7 -71.7(2) . . . . ?
C9 Fe1 C6 C7 82.32(19) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
Fe1 C6 C7 C8 -59.78(16) . . . . ?
C10 C6 C7 Fe1 59.72(18) . . . . ?
C1 Fe1 C7 C6 52.3(4) . . . . ?
C5 Fe1 C7 C6 -167.6(12) . . . . ?
C2 Fe1 C7 C6 86.0(2) . . . . ?
C10 Fe1 C7 C6 -36.9(2) . . . . ?
C4 Fe1 C7 C6 168.6(2) . . . . ?
C8 Fe1 C7 C6 -118.5(3) . . . . ?
C3 Fe1 C7 C6 129.8(2) . . . . ?
C9 Fe1 C7 C6 -80.5(2) . . . . ?
C1 Fe1 C7 C8 170.8(2) . . . . ?
C5 Fe1 C7 C8 -49.1(13) . . . . ?
C6 Fe1 C7 C8 118.5(3) . . . . ?
C2 Fe1 C7 C8 -155.47(18) . . . . ?
C10 Fe1 C7 C8 81.63(19) . . . . ?
C4 Fe1 C7 C8 -72.9(2) . . . . ?
C3 Fe1 C7 C8 -111.72(18) . . . . ?
C9 Fe1 C7 C8 38.01(15) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
Fe1 C7 C8 C9 -59.69(16) . . . . ?
C6 C7 C8 C11 -177.8(2) . . . . ?
Fe1 C7 C8 C11 122.7(2) . . . . ?
C6 C7 C8 Fe1 59.43(16) . . . . ?
C1 Fe1 C8 C7 -147.5(7) . . . . ?
C5 Fe1 C8 C7 171.7(2) . . . . ?
C6 Fe1 C8 C7 -38.1(2) . . . . ?
C2 Fe1 C8 C7 48.5(3) . . . . ?
C10 Fe1 C8 C7 -81.3(2) . . . . ?
C4 Fe1 C8 C7 131.13(19) . . . . ?
C3 Fe1 C8 C7 87.0(2) . . . . ?
C9 Fe1 C8 C7 -118.6(2) . . . . ?
C1 Fe1 C8 C9 -29.0(8) . . . . ?
C5 Fe1 C8 C9 -69.7(2) . . . . ?
C6 Fe1 C8 C9 80.44(19) . . . . ?
C7 Fe1 C8 C9 118.6(2) . . . . ?
C2 Fe1 C8 C9 167.1(2) . . . . ?
C10 Fe1 C8 C9 37.31(17) . . . . ?
C4 Fe1 C8 C9 -110.29(17) . . . . ?
C3 Fe1 C8 C9 -154.42(17) . . . . ?
C1 Fe1 C8 C11 93.8(7) . . . . ?
C5 Fe1 C8 C11 53.0(3) . . . . ?
C6 Fe1 C8 C11 -156.8(3) . . . . ?
C7 Fe1 C8 C11 -118.7(3) . . . . ?
C2 Fe1 C8 C11 -70.1(3) . . . . ?
C10 Fe1 C8 C11 160.1(2) . . . . ?
C4 Fe1 C8 C11 12.5(2) . . . . ?
C3 Fe1 C8 C11 -31.7(2) . . . . ?
C9 Fe1 C8 C11 122.8(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C11 C8 C9 C10 178.0(2) . . . . ?
Fe1 C8 C9 C10 -58.71(17) . . . . ?
C7 C8 C9 Fe1 59.19(16) . . . . ?
C11 C8 C9 Fe1 -123.3(2) . . . . ?
C1 Fe1 C9 C10 -66.4(2) . . . . ?
C5 Fe1 C9 C10 -107.2(2) . . . . ?
C6 Fe1 C9 C10 37.11(18) . . . . ?
C7 Fe1 C9 C10 81.31(19) . . . . ?
C2 Fe1 C9 C10 -31.1(7) . . . . ?
C4 Fe1 C9 C10 -150.45(18) . . . . ?
C8 Fe1 C9 C10 119.6(2) . . . . ?
C3 Fe1 C9 C10 172.4(2) . . . . ?
C1 Fe1 C9 C8 173.98(17) . . . . ?
C5 Fe1 C9 C8 133.15(16) . . . . ?
C6 Fe1 C9 C8 -82.51(17) . . . . ?
C7 Fe1 C9 C8 -38.32(14) . . . . ?
C2 Fe1 C9 C8 -150.7(6) . . . . ?
C10 Fe1 C9 C8 -119.6(2) . . . . ?
C4 Fe1 C9 C8 89.93(17) . . . . ?
C3 Fe1 C9 C8 52.8(3) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 59.73(18) . . . . ?
C7 C6 C10 Fe1 -59.37(18) . . . . ?
C8 C9 C10 C6 -0.5(3) . . . . ?
Fe1 C9 C10 C6 -59.31(19) . . . . ?
C8 C9 C10 Fe1 58.80(17) . . . . ?
C1 Fe1 C10 C6 -107.0(2) . . . . ?
C5 Fe1 C10 C6 -149.09(17) . . . . ?
C7 Fe1 C10 C6 37.68(15) . . . . ?
C2 Fe1 C10 C6 -68.9(2) . . . . ?
C4 Fe1 C10 C6 178.67(19) . . . . ?
C8 Fe1 C10 C6 82.03(17) . . . . ?
C3 Fe1 C10 C6 -43.8(6) . . . . ?
C9 Fe1 C10 C6 119.6(2) . . . . ?
C1 Fe1 C10 C9 133.4(2) . . . . ?
C5 Fe1 C10 C9 91.3(2) . . . . ?
C6 Fe1 C10 C9 -119.6(2) . . . . ?
C7 Fe1 C10 C9 -81.93(17) . . . . ?
C2 Fe1 C10 C9 171.5(2) . . . . ?
C4 Fe1 C10 C9 59.1(3) . . . . ?
C8 Fe1 C10 C9 -37.59(16) . . . . ?
C3 Fe1 C10 C9 -163.5(5) . . . . ?
C7 C8 C11 C17 -155.0(2) . . . . ?
C9 C8 C11 C17 28.0(3) . . . . ?
Fe1 C8 C11 C17 -65.2(3) . . . . ?
C7 C8 C11 S1 83.4(2) . . . . ?
C9 C8 C11 S1 -93.7(2) . . . . ?
Fe1 C8 C11 S1 173.11(13) . . . . ?
C12 S1 C11 C8 -153.52(16) . . . . ?
C12 S1 C11 C17 82.0(2) . . . . ?
C15 N1 C12 S2 -1.6(3) . . . . ?
C13 N1 C12 S2 -178.25(17) . . . . ?
C15 N1 C12 S1 178.78(18) . . . . ?
C13 N1 C12 S1 2.1(3) . . . . ?
C11 S1 C12 N1 -174.12(16) . . . . ?
C11 S1 C12 S2 6.28(18) . . . . ?
C12 N1 C13 C14 90.1(3) . . . . ?
C15 N1 C13 C14 -86.6(3) . . . . ?
C12 N1 C15 C16 90.0(3) . . . . ?
C13 N1 C15 C16 -93.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.045
