# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_c532
_database_code_depnum_ccdc_archive 'CCDC 1435223'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CpFe(CO)2NCS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5 Fe N O2 S'
_chemical_formula_weight         235.04

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)/m

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

_cell_length_a                   6.3240(10)
_cell_length_b                   8.9082(14)
_cell_length_c                   7.8468(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.684(4)
_cell_angle_gamma                90.00
_cell_volume                     441.86(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    536
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.23

_exptl_crystal_description       Block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3137
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1075
_reflns_number_gt                960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1075
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_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 0.06740(8) 0.2500 0.16767(6) 0.0113(2) Uani 1 2 d S . .
S1 S -0.30622(17) 0.2500 -0.36192(12) 0.0193(3) Uani 1 2 d S . .
O1 O -0.1864(3) 0.0026(2) 0.3000(3) 0.0220(5) Uani 1 1 d . . .
N1 N -0.0857(5) 0.2500 -0.0481(4) 0.0158(7) Uani 1 2 d S . .
C1 C 0.3507(6) 0.2500 0.0301(5) 0.0173(8) Uani 1 2 d S . .
H1 H 0.3596 0.2500 -0.0969 0.021 Uiso 1 2 calc SR . .
C2 C 0.3410(4) 0.1206(3) 0.1345(4) 0.0170(6) Uani 1 1 d . . .
H2 H 0.3455 0.0140 0.0948 0.020 Uiso 1 1 calc R . .
C3 C 0.3288(4) 0.1702(3) 0.3076(4) 0.0185(6) Uani 1 1 d . . .
H3 H 0.3248 0.1042 0.4106 0.022 Uiso 1 1 calc R . .
C4 C -0.0916(4) 0.0996(3) 0.2500(3) 0.0159(6) Uani 1 1 d . . .
C5 C -0.1746(6) 0.2500 -0.1793(5) 0.0137(8) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0120(3) 0.0113(3) 0.0107(3) 0.000 0.0003(2) 0.000
S1 0.0256(6) 0.0190(5) 0.0128(5) 0.000 -0.0053(4) 0.000
O1 0.0234(12) 0.0172(10) 0.0256(11) 0.0007(8) 0.0054(9) -0.0047(8)
N1 0.0155(16) 0.0158(16) 0.0160(16) 0.000 -0.0003(13) 0.000
C1 0.0124(19) 0.0194(19) 0.020(2) 0.000 0.0039(15) 0.000
C2 0.0101(12) 0.0167(14) 0.0241(14) -0.0016(11) 0.0013(10) 0.0022(10)
C3 0.0120(13) 0.0244(16) 0.0189(14) 0.0043(12) -0.0028(10) 0.0011(11)
C4 0.0155(13) 0.0177(13) 0.0145(13) -0.0019(11) -0.0002(10) 0.0039(11)
C5 0.0141(19) 0.0098(17) 0.0174(19) 0.000 0.0033(15) 0.000

_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 C4 1.806(3) . ?
Fe1 C4 1.806(3) 4_565 ?
Fe1 N1 1.925(4) . ?
Fe1 C3 2.083(3) 4_565 ?
Fe1 C3 2.083(3) . ?
Fe1 C2 2.102(3) 4_565 ?
Fe1 C2 2.102(3) . ?
Fe1 C1 2.118(4) . ?
S1 C5 1.636(4) . ?
O1 C4 1.128(4) . ?
N1 C5 1.159(5) . ?
C1 C2 1.416(4) 4_565 ?
C1 C2 1.416(4) . ?
C2 C3 1.433(4) . ?
C3 C3 1.422(6) 4_565 ?

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
C4 Fe1 C4 95.80(17) . 4_565 ?
C4 Fe1 N1 92.50(11) . . ?
C4 Fe1 N1 92.50(11) 4_565 . ?
C4 Fe1 C3 120.42(12) . 4_565 ?
C4 Fe1 C3 89.99(12) 4_565 4_565 ?
N1 Fe1 C3 146.56(11) . 4_565 ?
C4 Fe1 C3 89.99(12) . . ?
C4 Fe1 C3 120.42(12) 4_565 . ?
N1 Fe1 C3 146.56(11) . . ?
C3 Fe1 C3 39.91(16) 4_565 . ?
C4 Fe1 C2 156.97(12) . 4_565 ?
C4 Fe1 C2 96.10(12) 4_565 4_565 ?
N1 Fe1 C2 106.59(11) . 4_565 ?
C3 Fe1 C2 40.05(11) 4_565 4_565 ?
C3 Fe1 C2 66.98(11) . 4_565 ?
C4 Fe1 C2 96.10(12) . . ?
C4 Fe1 C2 156.97(12) 4_565 . ?
N1 Fe1 C2 106.59(11) . . ?
C3 Fe1 C2 66.98(11) 4_565 . ?
C3 Fe1 C2 40.05(11) . . ?
C2 Fe1 C2 66.53(15) 4_565 . ?
C4 Fe1 C1 132.08(9) . . ?
C4 Fe1 C1 132.08(9) 4_565 . ?
N1 Fe1 C1 87.88(15) . . ?
C3 Fe1 C1 66.33(13) 4_565 . ?
C3 Fe1 C1 66.33(13) . . ?
C2 Fe1 C1 39.22(9) 4_565 . ?
C2 Fe1 C1 39.22(9) . . ?
C5 N1 Fe1 178.9(3) . . ?
C2 C1 C2 109.0(4) 4_565 . ?
C2 C1 Fe1 69.75(18) 4_565 . ?
C2 C1 Fe1 69.75(18) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 Fe1 71.03(19) . . ?
C3 C2 Fe1 69.27(15) . . ?
C3 C3 C2 107.97(17) 4_565 . ?
C3 C3 Fe1 70.05(8) 4_565 . ?
C2 C3 Fe1 70.68(16) . . ?
O1 C4 Fe1 177.9(2) . . ?
N1 C5 S1 178.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.277
####################################################################### 
# 
# 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_c790
_database_code_depnum_ccdc_archive 'CCDC 1435224'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CpFe(CO)2SCN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5 Fe N O2 S'
_chemical_formula_weight         235.04

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           Triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.798(4)
_cell_length_b                   7.024(4)
_cell_length_c                   10.813(6)
_cell_angle_alpha                93.169(7)
_cell_angle_beta                 95.036(7)
_cell_angle_gamma                118.514(7)
_cell_volume                     449.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    798
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      26.01
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4151
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2052
_reflns_number_gt                1593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0685P)²+0.8365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2052
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.53048(11) 0.22752(11) 0.23451(6) 0.0097(2) Uani 1 1 d . . .
S1 S 0.3906(2) -0.1262(2) 0.14835(11) 0.0174(3) Uani 1 1 d . . .
O1 O 0.1895(6) 0.0898(6) 0.4058(3) 0.0231(9) Uani 1 1 d . . .
O2 O 0.2515(7) 0.3033(7) 0.0435(4) 0.0284(10) Uani 1 1 d . . .
N1 N 0.3899(8) -0.3427(8) 0.3640(4) 0.0226(10) Uani 1 1 d . . .
C1 C 0.7645(8) 0.4815(8) 0.3658(5) 0.0158(10) Uani 1 1 d . . .
H1 H 0.7290 0.5504 0.4377 0.019 Uiso 1 1 calc R . .
C2 C 0.7870(9) 0.5491(9) 0.2433(5) 0.0206(11) Uani 1 1 d . . .
H2 H 0.7692 0.6735 0.2145 0.025 Uiso 1 1 calc R . .
C3 C 0.8446(8) 0.4115(9) 0.1697(5) 0.0171(11) Uani 1 1 d . . .
H3 H 0.8733 0.4214 0.0805 0.020 Uiso 1 1 calc R . .
C4 C 0.8586(9) 0.2631(9) 0.2479(5) 0.0199(11) Uani 1 1 d . . .
H4 H 0.8953 0.1459 0.2221 0.024 Uiso 1 1 calc R . .
C5 C 0.8068(8) 0.3019(8) 0.3681(5) 0.0170(11) Uani 1 1 d . . .
H5 H 0.8057 0.2213 0.4416 0.020 Uiso 1 1 calc R . .
C6 C 0.3916(8) -0.2506(8) 0.2776(5) 0.0146(10) Uani 1 1 d . . .
C7 C 0.3219(8) 0.1435(8) 0.3394(4) 0.0134(10) Uani 1 1 d . . .
C8 C 0.3615(9) 0.2715(8) 0.1168(5) 0.0172(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0097(4) 0.0112(4) 0.0042(3) 0.0014(2) -0.0014(2) 0.0022(3)
S1 0.0226(7) 0.0134(6) 0.0082(6) -0.0010(5) -0.0008(5) 0.0030(5)
O1 0.021(2) 0.033(2) 0.0117(18) 0.0048(16) 0.0081(16) 0.0091(18)
O2 0.027(2) 0.047(3) 0.0154(19) 0.0131(18) -0.0002(17) 0.020(2)
N1 0.026(3) 0.024(2) 0.018(2) 0.0051(19) 0.0021(19) 0.012(2)
C1 0.016(3) 0.011(2) 0.011(2) -0.0029(18) -0.0005(19) 0.000(2)
C2 0.013(2) 0.015(3) 0.024(3) 0.007(2) -0.003(2) -0.001(2)
C3 0.009(2) 0.023(3) 0.009(2) 0.003(2) 0.0009(18) -0.001(2)
C4 0.015(3) 0.026(3) 0.014(2) -0.001(2) 0.000(2) 0.006(2)
C5 0.010(2) 0.017(3) 0.017(3) 0.004(2) -0.006(2) 0.002(2)
C6 0.016(2) 0.009(2) 0.016(3) -0.0020(19) 0.000(2) 0.005(2)
C7 0.016(3) 0.014(2) 0.004(2) -0.0007(18) -0.0029(19) 0.004(2)
C8 0.019(3) 0.014(2) 0.021(3) 0.007(2) 0.006(2) 0.009(2)

_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 C8 1.778(5) . ?
Fe1 C7 1.789(5) . ?
Fe1 C2 2.083(5) . ?
Fe1 C1 2.084(5) . ?
Fe1 C5 2.096(5) . ?
Fe1 C3 2.109(5) . ?
Fe1 C4 2.114(5) . ?
Fe1 S1 2.2970(18) . ?
S1 C6 1.690(5) . ?
O1 C7 1.135(6) . ?
O2 C8 1.146(6) . ?
N1 C6 1.163(7) . ?
C1 C5 1.422(7) . ?
C1 C2 1.428(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.432(8) . ?
C2 H2 1.0000 . ?
C3 C4 1.410(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.422(7) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?

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
C8 Fe1 C7 93.9(2) . . ?
C8 Fe1 C2 91.3(2) . . ?
C7 Fe1 C2 122.0(2) . . ?
C8 Fe1 C1 121.2(2) . . ?
C7 Fe1 C1 91.4(2) . . ?
C2 Fe1 C1 40.1(2) . . ?
C8 Fe1 C5 158.1(2) . . ?
C7 Fe1 C5 96.8(2) . . ?
C2 Fe1 C5 66.9(2) . . ?
C1 Fe1 C5 39.8(2) . . ?
C8 Fe1 C3 97.6(2) . . ?
C7 Fe1 C3 158.5(2) . . ?
C2 Fe1 C3 40.0(2) . . ?
C1 Fe1 C3 67.1(2) . . ?
C5 Fe1 C3 66.8(2) . . ?
C8 Fe1 C4 133.4(2) . . ?
C7 Fe1 C4 132.7(2) . . ?
C2 Fe1 C4 65.9(2) . . ?
C1 Fe1 C4 66.2(2) . . ?
C5 Fe1 C4 39.5(2) . . ?
C3 Fe1 C4 39.0(2) . . ?
C8 Fe1 S1 90.99(17) . . ?
C7 Fe1 S1 91.22(16) . . ?
C2 Fe1 S1 146.40(17) . . ?
C1 Fe1 S1 147.46(15) . . ?
C5 Fe1 S1 107.74(15) . . ?
C3 Fe1 S1 106.59(15) . . ?
C4 Fe1 S1 88.71(15) . . ?
C6 S1 Fe1 100.96(17) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 Fe1 70.5(3) . . ?
C2 C1 Fe1 69.9(3) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 126.1 . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 Fe1 70.0(3) . . ?
C3 C2 Fe1 71.0(3) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 106.9(5) . . ?
C4 C3 Fe1 70.7(3) . . ?
C2 C3 Fe1 69.0(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Fe1 C3 H3 126.5 . . ?
C3 C4 C5 109.5(5) . . ?
C3 C4 Fe1 70.3(3) . . ?
C5 C4 Fe1 69.6(3) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe1 C4 H4 125.2 . . ?
C4 C5 C1 107.4(4) . . ?
C4 C5 Fe1 70.9(3) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.3 . . ?
N1 C6 S1 177.7(5) . . ?
O1 C7 Fe1 179.9(5) . . ?
O2 C8 Fe1 178.1(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
C8 Fe1 S1 C6 -146.9(2) . . . . ?
C7 Fe1 S1 C6 -53.0(2) . . . . ?
C2 Fe1 S1 C6 119.3(3) . . . . ?
C1 Fe1 S1 C6 41.5(3) . . . . ?
C5 Fe1 S1 C6 44.6(2) . . . . ?
C3 Fe1 S1 C6 114.8(2) . . . . ?
C4 Fe1 S1 C6 79.7(2) . . . . ?
C8 Fe1 C1 C5 -165.6(3) . . . . ?
C7 Fe1 C1 C5 99.0(3) . . . . ?
C2 Fe1 C1 C5 -118.3(4) . . . . ?
C3 Fe1 C1 C5 -80.6(3) . . . . ?
C4 Fe1 C1 C5 -38.0(3) . . . . ?
S1 Fe1 C1 C5 4.5(5) . . . . ?
C8 Fe1 C1 C2 -47.3(4) . . . . ?
C7 Fe1 C1 C2 -142.7(3) . . . . ?
C5 Fe1 C1 C2 118.3(4) . . . . ?
C3 Fe1 C1 C2 37.7(3) . . . . ?
C4 Fe1 C1 C2 80.4(3) . . . . ?
S1 Fe1 C1 C2 122.8(3) . . . . ?
C5 C1 C2 C3 -0.3(6) . . . . ?
Fe1 C1 C2 C3 -61.0(4) . . . . ?
C5 C1 C2 Fe1 60.7(3) . . . . ?
C8 Fe1 C2 C1 141.0(3) . . . . ?
C7 Fe1 C2 C1 45.6(4) . . . . ?
C5 Fe1 C2 C1 -37.8(3) . . . . ?
C3 Fe1 C2 C1 -118.6(4) . . . . ?
C4 Fe1 C2 C1 -81.0(3) . . . . ?
S1 Fe1 C2 C1 -125.3(3) . . . . ?
C8 Fe1 C2 C3 -100.4(3) . . . . ?
C7 Fe1 C2 C3 164.3(3) . . . . ?
C1 Fe1 C2 C3 118.6(4) . . . . ?
C5 Fe1 C2 C3 80.9(3) . . . . ?
C4 Fe1 C2 C3 37.6(3) . . . . ?
S1 Fe1 C2 C3 -6.6(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
Fe1 C2 C3 C4 -60.8(4) . . . . ?
C1 C2 C3 Fe1 60.3(3) . . . . ?
C8 Fe1 C3 C4 -159.5(3) . . . . ?
C7 Fe1 C3 C4 78.8(7) . . . . ?
C2 Fe1 C3 C4 117.7(4) . . . . ?
C1 Fe1 C3 C4 79.9(3) . . . . ?
C5 Fe1 C3 C4 36.5(3) . . . . ?
S1 Fe1 C3 C4 -66.1(3) . . . . ?
C8 Fe1 C3 C2 82.9(3) . . . . ?
C7 Fe1 C3 C2 -38.9(7) . . . . ?
C1 Fe1 C3 C2 -37.8(3) . . . . ?
C5 Fe1 C3 C2 -81.2(3) . . . . ?
C4 Fe1 C3 C2 -117.7(4) . . . . ?
S1 Fe1 C3 C2 176.2(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
Fe1 C3 C4 C5 -58.7(4) . . . . ?
C2 C3 C4 Fe1 59.8(3) . . . . ?
C8 Fe1 C4 C3 28.6(4) . . . . ?
C7 Fe1 C4 C3 -150.8(3) . . . . ?
C2 Fe1 C4 C3 -38.5(3) . . . . ?
C1 Fe1 C4 C3 -82.5(3) . . . . ?
C5 Fe1 C4 C3 -120.8(5) . . . . ?
S1 Fe1 C4 C3 118.8(3) . . . . ?
C8 Fe1 C4 C5 149.4(3) . . . . ?
C7 Fe1 C4 C5 -30.0(4) . . . . ?
C2 Fe1 C4 C5 82.3(3) . . . . ?
C1 Fe1 C4 C5 38.3(3) . . . . ?
C3 Fe1 C4 C5 120.8(5) . . . . ?
S1 Fe1 C4 C5 -120.4(3) . . . . ?
C3 C4 C5 C1 -1.3(6) . . . . ?
Fe1 C4 C5 C1 -60.4(3) . . . . ?
C3 C4 C5 Fe1 59.1(4) . . . . ?
C2 C1 C5 C4 1.0(6) . . . . ?
Fe1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 Fe1 -60.3(3) . . . . ?
C8 Fe1 C5 C4 -83.0(7) . . . . ?
C7 Fe1 C5 C4 158.3(3) . . . . ?
C2 Fe1 C5 C4 -79.7(3) . . . . ?
C1 Fe1 C5 C4 -117.7(4) . . . . ?
C3 Fe1 C5 C4 -36.1(3) . . . . ?
S1 Fe1 C5 C4 64.8(3) . . . . ?
C8 Fe1 C5 C1 34.7(7) . . . . ?
C7 Fe1 C5 C1 -84.0(3) . . . . ?
C2 Fe1 C5 C1 38.0(3) . . . . ?
C3 Fe1 C5 C1 81.7(3) . . . . ?
C4 Fe1 C5 C1 117.7(4) . . . . ?
S1 Fe1 C5 C1 -177.4(3) . . . . ?
Fe1 S1 C6 N1 -175(12) . . . . ?
C8 Fe1 C7 O1 100(100) . . . . ?
C2 Fe1 C7 O1 -166(100) . . . . ?
C1 Fe1 C7 O1 -138(100) . . . . ?
C5 Fe1 C7 O1 -99(100) . . . . ?
C3 Fe1 C7 O1 -137(100) . . . . ?
C4 Fe1 C7 O1 -80(100) . . . . ?
S1 Fe1 C7 O1 9(100) . . . . ?
C7 Fe1 C8 O2 50(15) . . . . ?
C2 Fe1 C8 O2 -72(15) . . . . ?
C1 Fe1 C8 O2 -43(15) . . . . ?
C5 Fe1 C8 O2 -69(15) . . . . ?
C3 Fe1 C8 O2 -111(15) . . . . ?
C4 Fe1 C8 O2 -129(15) . . . . ?
S1 Fe1 C8 O2 142(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.173
