# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_FcHgCl
_database_code_depnum_ccdc_archive 'CCDC 2052011'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Cl Fe Hg N O S2'
_chemical_formula_sum            'C14 H16 Cl Fe Hg N O S2'
_chemical_formula_weight         570.29

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'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3602(3)
_cell_length_b                   10.9308(3)
_cell_length_c                   20.5402(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.231(3)
_cell_angle_gamma                90
_cell_volume                     1639.38(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4795
_cell_measurement_theta_min      3.3400
_cell_measurement_theta_max      27.4310

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    10.652
_shelx_estimated_absorpt_T_min   0.211
_shelx_estimated_absorpt_T_max   0.487
_exptl_absorpt_correction_T_min  0.47776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_oxdiff_exptl_absorpt_empirical_full_max 1.859
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            14024
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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             3758
_reflns_number_gt                3248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+3.0243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3758
_refine_ls_number_parameters     194
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.25877(2) 0.44604(2) 0.49653(2) 0.02454(7) Uani 1 1 d . . . . .
Cl Cl -0.04969(15) 0.41038(10) 0.56879(5) 0.0219(2) Uani 1 1 d . . . . .
Fe Fe 0.99488(9) 0.21812(6) 0.25582(3) 0.01739(14) Uani 1 1 d . . . . .
N N 0.6957(5) 0.2186(3) 0.42955(17) 0.0191(8) Uani 1 1 d . . . . .
O O 0.9778(5) 0.1272(3) 0.53428(19) 0.0365(9) Uani 1 1 d D . . . .
H H 0.975(9) 0.198(3) 0.551(3) 0.07(2) Uiso 1 1 d D . . . .
S1 S 0.38461(17) 0.24153(10) 0.48143(6) 0.0219(3) Uani 1 1 d . . . . .
S2 S 0.55043(16) 0.44398(10) 0.40988(5) 0.0201(2) Uani 1 1 d . . . . .
C1 C 1.1339(9) 0.3755(5) 0.2772(3) 0.0510(18) Uani 1 1 d . . . . .
H1 H 1.124349 0.425554 0.314446 0.061 Uiso 1 1 calc R U . . .
C2 C 1.2567(8) 0.2784(6) 0.2740(3) 0.0471(16) Uani 1 1 d . . . . .
H2 H 1.345779 0.251366 0.308521 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2249(7) 0.2283(5) 0.2108(3) 0.0374(14) Uani 1 1 d . . . . .
H3 H 1.289294 0.161645 0.194753 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0817(8) 0.2936(6) 0.1754(3) 0.0423(15) Uani 1 1 d . . . . .
H4 H 1.030141 0.278021 0.131402 0.051 Uiso 1 1 calc R U . . .
C5 C 1.0276(9) 0.3857(5) 0.2160(4) 0.0525(18) Uani 1 1 d . . . . .
H5 H 0.934916 0.444988 0.204110 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9629(7) 0.0815(4) 0.3207(2) 0.0276(11) Uani 1 1 d . . . . .
H6 H 1.054441 0.048737 0.352733 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9193(8) 0.0389(4) 0.2559(2) 0.0315(12) Uani 1 1 d . . . . .
H7 H 0.977276 -0.026934 0.236400 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7765(7) 0.1101(5) 0.2253(2) 0.0327(13) Uani 1 1 d . . . . .
H8 H 0.719478 0.100675 0.181496 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7305(6) 0.1993(4) 0.2707(2) 0.0257(11) Uani 1 1 d . . . . .
H9 H 0.637942 0.259862 0.262484 0.031 Uiso 1 1 calc R U . . .
C10 C 0.8456(6) 0.1824(4) 0.3300(2) 0.0183(10) Uani 1 1 d . . . . .
C11 C 0.8471(6) 0.2555(4) 0.3921(2) 0.0222(10) Uani 1 1 d . . . . .
H11A H 0.965812 0.243542 0.419877 0.027 Uiso 1 1 calc R U . . .
H11B H 0.834976 0.343513 0.381038 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7063(7) 0.0929(4) 0.4553(2) 0.0237(11) Uani 1 1 d . . . . .
H12A H 0.779368 0.042311 0.428212 0.028 Uiso 1 1 calc R U . . .
H12B H 0.581438 0.057853 0.451698 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7920(7) 0.0870(5) 0.5261(2) 0.0288(11) Uani 1 1 d . . . . .
H13A H 0.720488 0.138861 0.553154 0.035 Uiso 1 1 calc R U . . .
H13B H 0.786666 0.001798 0.542043 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5624(6) 0.2939(4) 0.4400(2) 0.0175(9) 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
Hg S1 2.4543(11) . ?
Hg Cl 2.4722(11) 3_566 ?
Hg S2 2.5364(11) 3_666 ?
Hg Cl 2.8909(11) . ?
Hg S2 2.9561(12) . ?
Fe C9 2.018(5) . ?
Fe C4 2.021(5) . ?
Fe C1 2.021(5) . ?
Fe C10 2.025(4) . ?
Fe C2 2.027(5) . ?
Fe C8 2.029(5) . ?
Fe C3 2.032(5) . ?
Fe C5 2.033(6) . ?
Fe C6 2.035(5) . ?
Fe C7 2.037(5) . ?
N C14 1.319(5) . ?
N C12 1.471(6) . ?
N C11 1.488(5) . ?
O C13 1.426(6) . ?
O H 0.85(2) . ?
S1 C14 1.745(5) . ?
S2 C14 1.751(4) . ?
C1 C5 1.400(9) . ?
C1 C2 1.401(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.410(7) . ?
C6 C10 1.429(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.504(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
S1 Hg Cl 136.77(4) . 3_566 ?
S1 Hg S2 110.23(4) . 3_666 ?
Cl Hg S2 110.97(4) 3_566 3_666 ?
S1 Hg Cl 105.98(4) . . ?
Cl Hg Cl 83.62(4) 3_566 . ?
S2 Hg Cl 94.04(3) 3_666 . ?
S1 Hg S2 66.59(3) . . ?
Cl Hg S2 97.33(3) 3_566 . ?
S2 Hg S2 94.89(3) 3_666 . ?
Cl Hg S2 170.01(3) . . ?
Hg Cl Hg 96.38(4) 3_566 . ?
C9 Fe C4 125.2(2) . . ?
C9 Fe C1 121.7(2) . . ?
C4 Fe C1 68.1(2) . . ?
C9 Fe C10 40.67(18) . . ?
C4 Fe C10 162.0(2) . . ?
C1 Fe C10 107.9(2) . . ?
C9 Fe C2 156.6(2) . . ?
C4 Fe C2 68.1(2) . . ?
C1 Fe C2 40.5(3) . . ?
C10 Fe C2 121.2(2) . . ?
C9 Fe C8 41.05(19) . . ?
C4 Fe C8 107.7(2) . . ?
C1 Fe C8 157.2(3) . . ?
C10 Fe C8 68.68(19) . . ?
C2 Fe C8 160.8(3) . . ?
C9 Fe C3 161.7(2) . . ?
C4 Fe C3 40.4(2) . . ?
C1 Fe C3 68.0(2) . . ?
C10 Fe C3 156.2(2) . . ?
C2 Fe C3 40.4(2) . . ?
C8 Fe C3 124.4(2) . . ?
C9 Fe C5 108.6(2) . . ?
C4 Fe C5 40.3(2) . . ?
C1 Fe C5 40.4(3) . . ?
C10 Fe C5 125.4(2) . . ?
C2 Fe C5 67.9(3) . . ?
C8 Fe C5 122.0(3) . . ?
C3 Fe C5 67.7(2) . . ?
C9 Fe C6 68.4(2) . . ?
C4 Fe C6 155.4(2) . . ?
C1 Fe C6 125.4(3) . . ?
C10 Fe C6 41.20(18) . . ?
C2 Fe C6 107.7(2) . . ?
C8 Fe C6 67.8(2) . . ?
C3 Fe C6 120.7(2) . . ?
C5 Fe C6 162.6(2) . . ?
C9 Fe C7 68.5(2) . . ?
C4 Fe C7 120.5(2) . . ?
C1 Fe C7 161.7(3) . . ?
C10 Fe C7 68.92(18) . . ?
C2 Fe C7 124.5(3) . . ?
C8 Fe C7 40.1(2) . . ?
C3 Fe C7 107.2(2) . . ?
C5 Fe C7 156.0(3) . . ?
C6 Fe C7 40.51(19) . . ?
C14 N C12 122.1(4) . . ?
C14 N C11 122.4(4) . . ?
C12 N C11 115.5(4) . . ?
C13 O H 105(5) . . ?
C14 S1 Hg 94.64(15) . . ?
C14 S2 Hg 100.26(14) . 3_666 ?
C14 S2 Hg 78.62(15) . . ?
Hg S2 Hg 85.11(3) 3_666 . ?
C5 C1 C2 108.0(5) . . ?
C5 C1 Fe 70.3(3) . . ?
C2 C1 Fe 70.0(3) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe C1 H1 125.4 . . ?
C1 C2 C3 107.8(6) . . ?
C1 C2 Fe 69.5(3) . . ?
C3 C2 Fe 70.0(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.0(5) . . ?
C4 C3 Fe 69.4(3) . . ?
C2 C3 Fe 69.6(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.6 . . ?
C5 C4 C3 108.1(5) . . ?
C5 C4 Fe 70.3(3) . . ?
C3 C4 Fe 70.2(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe C4 H4 125.1 . . ?
C4 C5 C1 108.1(6) . . ?
C4 C5 Fe 69.4(3) . . ?
C1 C5 Fe 69.3(3) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.9 . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 Fe 69.8(3) . . ?
C10 C6 Fe 69.0(3) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe C6 H6 126.8 . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 Fe 69.7(3) . . ?
C6 C7 Fe 69.7(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 108.5(4) . . ?
C7 C8 Fe 70.3(3) . . ?
C9 C8 Fe 69.1(3) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.5 . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 Fe 69.9(3) . . ?
C8 C9 Fe 69.9(3) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 107.1(4) . . ?
C9 C10 C11 127.2(4) . . ?
C6 C10 C11 125.7(4) . . ?
C9 C10 Fe 69.4(3) . . ?
C6 C10 Fe 69.8(3) . . ?
C11 C10 Fe 126.1(3) . . ?
N C11 C10 111.6(4) . . ?
N C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N C12 C13 112.5(4) . . ?
N C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O C13 C12 112.2(4) . . ?
O C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
O C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N C14 S1 119.5(3) . . ?
N C14 S2 122.2(3) . . ?
S1 C14 S2 118.2(3) . . ?

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 -0.5(6) . . . . ?
Fe C1 C2 C3 59.8(4) . . . . ?
C5 C1 C2 Fe -60.2(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
Fe C2 C3 C4 58.9(4) . . . . ?
C1 C2 C3 Fe -59.5(4) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
Fe C3 C4 C5 60.4(4) . . . . ?
C2 C3 C4 Fe -59.1(4) . . . . ?
C3 C4 C5 C1 -1.6(6) . . . . ?
Fe C4 C5 C1 58.7(4) . . . . ?
C3 C4 C5 Fe -60.4(4) . . . . ?
C2 C1 C5 C4 1.3(6) . . . . ?
Fe C1 C5 C4 -58.7(4) . . . . ?
C2 C1 C5 Fe 60.0(4) . . . . ?
C10 C6 C7 C8 -0.8(6) . . . . ?
Fe C6 C7 C8 -59.3(4) . . . . ?
C10 C6 C7 Fe 58.5(3) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
Fe C7 C8 C9 -58.7(3) . . . . ?
C6 C7 C8 Fe 59.3(4) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
Fe C8 C9 C10 -59.7(3) . . . . ?
C7 C8 C9 Fe 59.4(4) . . . . ?
C8 C9 C10 C6 -0.2(5) . . . . ?
Fe C9 C10 C6 -59.8(3) . . . . ?
C8 C9 C10 C11 180.0(4) . . . . ?
Fe C9 C10 C11 120.3(5) . . . . ?
C8 C9 C10 Fe 59.7(3) . . . . ?
C7 C6 C10 C9 0.6(5) . . . . ?
Fe C6 C10 C9 59.6(3) . . . . ?
C7 C6 C10 C11 -179.6(4) . . . . ?
Fe C6 C10 C11 -120.6(4) . . . . ?
C7 C6 C10 Fe -59.0(3) . . . . ?
C14 N C11 C10 -116.1(4) . . . . ?
C12 N C11 C10 65.0(5) . . . . ?
C9 C10 C11 N 78.4(6) . . . . ?
C6 C10 C11 N -101.4(5) . . . . ?
Fe C10 C11 N 168.8(3) . . . . ?
C14 N C12 C13 -82.3(5) . . . . ?
C11 N C12 C13 96.5(5) . . . . ?
N C12 C13 O -63.4(5) . . . . ?
C12 N C14 S1 -3.9(6) . . . . ?
C11 N C14 S1 177.3(3) . . . . ?
C12 N C14 S2 179.5(3) . . . . ?
C11 N C14 S2 0.7(6) . . . . ?
Hg S1 C14 N 168.5(3) . . . . ?
Hg S1 C14 S2 -14.7(2) . . . . ?
Hg S2 C14 N -88.1(4) 3_666 . . . ?
Hg S2 C14 N -170.9(4) . . . . ?
Hg S2 C14 S1 95.2(2) 3_666 . . . ?
Hg S2 C14 S1 12.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O H Cl 0.85(2) 2.35(3) 3.188(4) 165(6) 1_655 yes

_refine_diff_density_max         1.562
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.149



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# 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_FcHgI
_database_code_depnum_ccdc_archive 'CCDC 2052013'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Fe Hg I N O S2'
_chemical_formula_sum            'C14 H16 Fe Hg I N O S2'
_chemical_formula_weight         661.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.8081(2)
_cell_length_b                   7.40600(10)
_cell_length_c                   19.7888(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.731(2)
_cell_angle_gamma                90
_cell_volume                     1714.82(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26608
_cell_measurement_theta_min      3.7990
_cell_measurement_theta_max      73.0600

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    38.998
_shelx_estimated_absorpt_T_min   0.074
_shelx_estimated_absorpt_T_max   0.158
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 4 -5 0.0553
4 -4 -6 0.0454
6 3 0 0.0552
6 1 7 0.0354
-2 1 13 0.0379
-6 1 9 0.0498
-1 -3 11 0.0545
-4 -3 -5 0.0456
-8 0 4 0.0443
8 0 -3 0.0411
0 -4 5 0.0490
-1 1 -12 0.0216
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5190 4.3209 -5.4076 -0.1769 0.4196 0.8903
3.7805 -3.6494 -6.2578 0.8802 -0.4184 -0.2242
5.7097 3.1704 0.0090 -0.2742 -0.5711 0.7738
5.5404 0.5087 7.4456 -0.4292 -0.9013 0.0586
-2.4929 0.5552 12.5054 -0.8859 -0.0715 -0.4583
-5.9042 0.7552 9.1897 -0.7606 0.4642 -0.4538
-1.1822 -2.7078 10.6017 -0.3639 -0.3091 -0.8787
-4.2223 -3.3736 -4.8036 0.6218 0.5333 -0.5736
-7.5659 -0.1918 3.6582 -0.3336 0.8072 -0.4869
7.5979 -0.0454 -3.3628 0.3435 -0.8307 0.4382
0.3966 -4.3209 5.4628 0.1714 -0.4063 -0.8975
-0.7379 1.0835 -12.1755 0.6191 0.5282 0.5811
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.461
_oxdiff_exptl_absorpt_empirical_full_max 2.628
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            6640
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.778
_diffrn_reflns_theta_max         73.179
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6640
_reflns_number_gt                6031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin. 
 Additional, disorder in the Ethanol group in the ratio 60:40
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6837 27190 17914 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3163 27074 17914 nmt -1.0004 -0.0023 -0.1594 0.0008 -1.0000 0.0002 0.0012
0.0003 1.0000
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9246° 
 around [-0.08 -0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+3.3367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6640
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Fe Fe 0.21852(11) 0.51022(17) 0.23040(6) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.2301(11) 0.7854(14) 0.2260(7) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.177016 0.869544 0.239891 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3291(10) 0.7117(14) 0.2682(6) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.353156 0.737139 0.315004 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3823(8) 0.5950(14) 0.2262(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.450179 0.528325 0.240257 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3200(8) 0.5913(15) 0.1598(5) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.338065 0.522106 0.122287 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2269(9) 0.7084(15) 0.1597(6) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.170845 0.732634 0.121672 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2278(10) 0.2473(11) 0.2592(5) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.295126 0.175663 0.265457 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1528(11) 0.2642(13) 0.1984(5) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.160319 0.206110 0.156447 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0634(9) 0.3839(15) 0.2105(5) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.000868 0.419549 0.177951 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0836(7) 0.4412(12) 0.2799(5) 0.0289(18) Uani 1 1 d . . . . .
H9 H 0.037326 0.521531 0.301659 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1861(7) 0.3560(11) 0.3106(4) 0.0212(15) Uani 1 1 d . . . . .
C11 C 0.2409(7) 0.3718(10) 0.3831(4) 0.0216(15) Uani 1 1 d . . . . .
H11A H 0.209151 0.477367 0.404804 0.026 Uiso 1 1 calc R U . . .
H11B H 0.324226 0.389933 0.384522 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1017(7) 0.1833(13) 0.4382(4) 0.0273(17) Uani 1 1 d . . . . .
H12A H 0.077972 0.055313 0.432791 0.033 Uiso 1 1 calc R U . . .
H12B H 0.048841 0.256105 0.405945 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0926(11) 0.2434(15) 0.5103(5) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.016509 0.208130 0.521662 0.049 Uiso 0.61(2) 1 calc R U P A 1
H13B H 0.150772 0.178116 0.541787 0.049 Uiso 0.61(2) 1 calc R U P A 1
H13C H 0.141902 0.161914 0.541080 0.049 Uiso 0.39(2) 1 calc R U P A 2
H13D H 0.127264 0.365146 0.515750 0.049 Uiso 0.39(2) 1 calc R U P A 2
C14 C 0.2951(7) 0.0709(10) 0.4328(4) 0.0202(14) Uani 1 1 d . . . . .
N N 0.2187(6) 0.2027(9) 0.4212(3) 0.0194(12) Uani 1 1 d . . . . .
O1 O 0.1065(9) 0.4213(15) 0.5211(6) 0.035(3) Uani 0.61(2) 1 d . . P A 1
H1A H 0.146165 0.464378 0.492810 0.052 Uiso 0.61(2) 1 calc R U P A 1
O1A O -0.0013(18) 0.252(3) 0.5325(12) 0.049(7) Uani 0.39(2) 1 d . . P A 2
H1B H -0.031726 0.352582 0.522530 0.074 Uiso 0.39(2) 1 calc R U P A 2
S1 S 0.43009(16) 0.0940(3) 0.40632(9) 0.0237(4) Uani 1 1 d . . . . .
S2 S 0.26134(18) -0.1255(3) 0.47144(10) 0.0275(4) Uani 1 1 d . . . . .
Hg Hg 0.46032(3) -0.24154(5) 0.48534(2) 0.03535(16) Uani 1 1 d . . . . .
I I 0.59682(5) -0.43291(7) 0.41407(3) 0.02877(17) 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
Fe C6 2.028(8) . ?
Fe C10 2.033(7) . ?
Fe C5 2.040(9) . ?
Fe C9 2.043(8) . ?
Fe C1 2.045(10) . ?
Fe C3 2.046(9) . ?
Fe C7 2.047(10) . ?
Fe C8 2.047(9) . ?
Fe C4 2.049(9) . ?
Fe C2 2.056(10) . ?
C1 C5 1.426(18) . ?
C1 C2 1.450(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(16) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.401(15) . ?
C6 C10 1.434(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(10) . ?
C11 N 1.503(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N 1.472(10) . ?
C12 C13 1.512(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O1A 1.25(3) . ?
C13 O1 1.341(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 N 1.328(10) . ?
C14 S2 1.715(8) . ?
C14 S1 1.752(8) . ?
O1 H1A 0.8400 . ?
O1A H1B 0.8400 . ?
S1 Hg 2.5920(19) 3_656 ?
S1 Hg 2.932(2) . ?
S2 Hg 2.482(2) . ?
Hg I 2.6846(7) . ?
Hg I 3.2546(7) 3_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe C10 41.4(3) . . ?
C6 Fe C5 151.4(5) . . ?
C10 Fe C5 166.3(4) . . ?
C6 Fe C9 69.0(4) . . ?
C10 Fe C9 40.9(3) . . ?
C5 Fe C9 128.4(4) . . ?
C6 Fe C1 165.4(5) . . ?
C10 Fe C1 127.9(4) . . ?
C5 Fe C1 40.9(5) . . ?
C9 Fe C1 109.3(4) . . ?
C6 Fe C3 106.9(5) . . ?
C10 Fe C3 118.9(4) . . ?
C5 Fe C3 67.5(4) . . ?
C9 Fe C3 153.9(4) . . ?
C1 Fe C3 67.9(5) . . ?
C6 Fe C7 40.2(4) . . ?
C10 Fe C7 68.8(3) . . ?
C5 Fe C7 118.7(4) . . ?
C9 Fe C7 68.8(4) . . ?
C1 Fe C7 153.9(6) . . ?
C3 Fe C7 125.6(5) . . ?
C6 Fe C8 68.2(4) . . ?
C10 Fe C8 68.6(3) . . ?
C5 Fe C8 108.8(4) . . ?
C9 Fe C8 40.8(4) . . ?
C1 Fe C8 120.7(5) . . ?
C3 Fe C8 163.5(5) . . ?
C7 Fe C8 40.7(5) . . ?
C6 Fe C4 117.3(4) . . ?
C10 Fe C4 152.3(4) . . ?
C5 Fe C4 40.0(4) . . ?
C9 Fe C4 164.8(4) . . ?
C1 Fe C4 68.3(5) . . ?
C3 Fe C4 40.5(4) . . ?
C7 Fe C4 106.4(4) . . ?
C8 Fe C4 126.4(4) . . ?
C6 Fe C2 125.9(5) . . ?
C10 Fe C2 107.5(4) . . ?
C5 Fe C2 68.9(4) . . ?
C9 Fe C2 120.3(4) . . ?
C1 Fe C2 41.4(5) . . ?
C3 Fe C2 40.1(4) . . ?
C7 Fe C2 162.6(5) . . ?
C8 Fe C2 155.4(5) . . ?
C4 Fe C2 68.6(4) . . ?
C5 C1 C2 107.4(10) . . ?
C5 C1 Fe 69.3(6) . . ?
C2 C1 Fe 69.7(6) . . ?
C5 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
Fe C1 H1 126.2 . . ?
C3 C2 C1 106.3(10) . . ?
C3 C2 Fe 69.6(6) . . ?
C1 C2 Fe 68.9(6) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
Fe C2 H2 126.2 . . ?
C2 C3 C4 110.0(9) . . ?
C2 C3 Fe 70.4(6) . . ?
C4 C3 Fe 69.9(5) . . ?
C2 C3 H3 125.0 . . ?
C4 C3 H3 125.0 . . ?
Fe C3 H3 126.4 . . ?
C5 C4 C3 107.4(10) . . ?
C5 C4 Fe 69.6(5) . . ?
C3 C4 Fe 69.6(5) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Fe C4 H4 126.0 . . ?
C4 C5 C1 108.8(10) . . ?
C4 C5 Fe 70.3(5) . . ?
C1 C5 Fe 69.8(6) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe C5 H5 125.9 . . ?
C7 C6 C10 108.7(9) . . ?
C7 C6 Fe 70.6(5) . . ?
C10 C6 Fe 69.5(4) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 H6 125.6 . . ?
Fe C6 H6 125.8 . . ?
C6 C7 C8 108.0(9) . . ?
C6 C7 Fe 69.2(5) . . ?
C8 C7 Fe 69.7(6) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 126.7 . . ?
C7 C8 C9 108.4(8) . . ?
C7 C8 Fe 69.6(6) . . ?
C9 C8 Fe 69.5(5) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 107.5(8) . . ?
C8 C9 Fe 69.8(5) . . ?
C10 C9 Fe 69.1(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.4(8) . . ?
C9 C10 C11 127.3(7) . . ?
C6 C10 C11 125.3(8) . . ?
C9 C10 Fe 69.9(4) . . ?
C6 C10 Fe 69.1(4) . . ?
C11 C10 Fe 127.0(5) . . ?
C10 C11 N 109.5(6) . . ?
C10 C11 H11A 109.8 . . ?
N C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N C12 C13 112.0(8) . . ?
N C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1A C13 C12 121.7(16) . . ?
O1 C13 C12 114.7(9) . . ?
O1 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
O1 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O1A C13 H13C 106.9 . . ?
C12 C13 H13C 106.9 . . ?
O1A C13 H13D 106.9 . . ?
C12 C13 H13D 106.9 . . ?
H13C C13 H13D 106.7 . . ?
N C14 S2 120.4(6) . . ?
N C14 S1 120.1(6) . . ?
S2 C14 S1 119.5(5) . . ?
C14 N C12 121.7(7) . . ?
C14 N C11 122.6(7) . . ?
C12 N C11 115.4(6) . . ?
C13 O1 H1A 109.5 . . ?
C13 O1A H1B 109.5 . . ?
C14 S1 Hg 99.6(2) . 3_656 ?
C14 S1 Hg 78.9(3) . . ?
Hg S1 Hg 84.53(5) 3_656 . ?
C14 S2 Hg 94.0(3) . . ?
S2 Hg S1 107.79(7) . 3_656 ?
S2 Hg I 138.66(5) . . ?
S1 Hg I 112.88(4) 3_656 . ?
S2 Hg S1 66.55(6) . . ?
S1 Hg S1 95.47(5) 3_656 . ?
I Hg S1 101.88(4) . . ?
S2 Hg I 93.04(5) . 3_646 ?
S1 Hg I 85.86(5) 3_656 3_646 ?
I Hg I 96.817(17) . 3_646 ?
S1 Hg I 159.01(4) . 3_646 ?
Hg I Hg 83.181(17) . 3_646 ?

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 0.5(11) . . . . ?
Fe C1 C2 C3 59.8(7) . . . . ?
C5 C1 C2 Fe -59.3(7) . . . . ?
C1 C2 C3 C4 -0.7(11) . . . . ?
Fe C2 C3 C4 58.7(7) . . . . ?
C1 C2 C3 Fe -59.4(7) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
Fe C3 C4 C5 59.6(6) . . . . ?
C2 C3 C4 Fe -59.0(7) . . . . ?
C3 C4 C5 C1 -0.3(10) . . . . ?
Fe C4 C5 C1 59.4(7) . . . . ?
C3 C4 C5 Fe -59.6(6) . . . . ?
C2 C1 C5 C4 -0.1(11) . . . . ?
Fe C1 C5 C4 -59.7(7) . . . . ?
C2 C1 C5 Fe 59.6(7) . . . . ?
C10 C6 C7 C8 0.2(10) . . . . ?
Fe C6 C7 C8 -59.1(7) . . . . ?
C10 C6 C7 Fe 59.3(6) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
Fe C7 C8 C9 -58.8(6) . . . . ?
C6 C7 C8 Fe 58.8(6) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
Fe C8 C9 C10 -59.0(6) . . . . ?
C7 C8 C9 Fe 58.9(6) . . . . ?
C8 C9 C10 C6 0.2(9) . . . . ?
Fe C9 C10 C6 -59.2(6) . . . . ?
C8 C9 C10 C11 -178.8(8) . . . . ?
Fe C9 C10 C11 121.8(8) . . . . ?
C8 C9 C10 Fe 59.4(6) . . . . ?
C7 C6 C10 C9 -0.2(10) . . . . ?
Fe C6 C10 C9 59.7(6) . . . . ?
C7 C6 C10 C11 178.8(8) . . . . ?
Fe C6 C10 C11 -121.3(8) . . . . ?
C7 C6 C10 Fe -60.0(6) . . . . ?
C9 C10 C11 N 104.3(9) . . . . ?
C6 C10 C11 N -74.5(9) . . . . ?
Fe C10 C11 N -163.8(5) . . . . ?
N C12 C13 O1A 173.9(14) . . . . ?
N C12 C13 O1 68.1(13) . . . . ?
S2 C14 N C12 -2.5(10) . . . . ?
S1 C14 N C12 175.6(6) . . . . ?
S2 C14 N C11 -175.5(5) . . . . ?
S1 C14 N C11 2.6(10) . . . . ?
C13 C12 N C14 89.2(10) . . . . ?
C13 C12 N C11 -97.3(8) . . . . ?
C10 C11 N C14 99.0(8) . . . . ?
C10 C11 N C12 -74.4(8) . . . . ?
N C14 S1 Hg 90.1(6) . . . 3_656 ?
S2 C14 S1 Hg -91.8(4) . . . 3_656 ?
N C14 S1 Hg 172.6(6) . . . . ?
S2 C14 S1 Hg -9.4(4) . . . . ?
N C14 S2 Hg -171.0(6) . . . . ?
S1 C14 S2 Hg 10.9(4) . . . . ?

_refine_diff_density_max         1.293
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.254



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# 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_FcHgBr
_database_code_depnum_ccdc_archive 'CCDC 2052012'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Br Fe Hg N O S2'
_chemical_formula_sum            'C14 H16 Br Fe Hg N O S2'
_chemical_formula_weight         614.75

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   7.4965(3)
_cell_length_b                   10.9988(4)
_cell_length_c                   20.2524(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1669.86(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7071
_cell_measurement_theta_min      3.2990
_cell_measurement_theta_max      27.4460

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    12.690
_shelx_estimated_absorpt_T_min   0.101
_shelx_estimated_absorpt_T_max   0.208
_exptl_absorpt_correction_T_min  0.41871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.641
_oxdiff_exptl_absorpt_empirical_full_max 2.007
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            14388
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         27.506
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3799
_reflns_number_gt                3603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3799
_refine_ls_number_parameters     194
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Hg Hg 0.51318(3) 0.80679(2) 0.38789(3) 0.01828(8) Uani 1 1 d . . . . .
Br Br 0.70998(10) 0.66294(7) 0.30651(4) 0.01840(17) Uani 1 1 d . . . . .
S1 S 0.3608(3) 0.67905(15) 0.47025(10) 0.0139(4) Uani 1 1 d . . . . .
S2 S 0.1687(2) 0.49748(15) 0.38449(14) 0.0209(4) Uani 1 1 d . . . . .
Fe Fe 0.78913(14) 0.48635(10) 0.62231(6) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.8622(13) 0.6644(8) 0.6337(5) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.789220 0.737137 0.621534 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9844(11) 0.6034(9) 0.5927(5) 0.030(2) Uani 1 1 d . . . . .
H2 H 1.015549 0.625114 0.546113 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0583(12) 0.5082(10) 0.6303(7) 0.044(3) Uani 1 1 d . . . . .
H3 H 1.149979 0.449080 0.614259 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8608(16) 0.6036(11) 0.6954(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.786059 0.626080 0.734479 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9799(15) 0.5068(13) 0.6924(7) 0.054(4) Uani 1 1 d . . . . .
H5 H 1.007114 0.448417 0.728890 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7373(12) 0.3328(7) 0.5679(5) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.826282 0.283045 0.542873 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6857(13) 0.3164(8) 0.6343(5) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.734252 0.252811 0.664689 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5580(12) 0.4065(9) 0.6520(5) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.499317 0.416028 0.696061 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5283(11) 0.4802(9) 0.5949(5) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.445451 0.551232 0.591897 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6391(10) 0.4356(7) 0.5432(4) 0.0169(16) Uani 1 1 d . . . . .
C11 C 0.6524(9) 0.4890(6) 0.4757(4) 0.0149(16) Uani 1 1 d . . . . .
H11A H 0.666919 0.578268 0.479165 0.018 Uiso 1 1 calc R U . . .
H11B H 0.759086 0.455915 0.453137 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4827(10) 0.3390(7) 0.4057(4) 0.019(2) Uani 1 1 d . . . . .
H12A H 0.357638 0.310080 0.405926 0.023 Uiso 1 1 calc R U . . .
H12B H 0.554208 0.281919 0.432714 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5527(11) 0.3381(8) 0.3351(5) 0.0227(19) Uani 1 1 d . . . . .
H13A H 0.530416 0.257361 0.315161 0.027 Uiso 1 1 calc R U . . .
H13B H 0.487169 0.399454 0.308784 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3561(9) 0.5394(6) 0.4291(4) 0.0140(16) Uani 1 1 d . . . . .
N N 0.4905(7) 0.4611(6) 0.4358(3) 0.0121(13) Uani 1 1 d . . . . .
O O 0.7386(8) 0.3640(5) 0.3326(3) 0.0294(15) Uani 1 1 d D . . . .
H H 0.737(13) 0.432(5) 0.315(5) 0.05(3) Uiso 1 1 d 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
Hg S2 2.4493(16) 3_565 ?
Hg S1 2.462(2) . ?
Hg Br 2.7195(9) . ?
Hg Br 2.8272(9) 3_465 ?
S1 C14 1.747(8) . ?
S2 C14 1.733(8) . ?
Fe C5 2.028(11) . ?
Fe C8 2.033(8) . ?
Fe C9 2.034(8) . ?
Fe C10 2.035(8) . ?
Fe C4 2.036(11) . ?
Fe C7 2.038(8) . ?
Fe C3 2.039(9) . ?
Fe C2 2.040(8) . ?
Fe C1 2.047(8) . ?
Fe C6 2.054(9) . ?
C1 C2 1.408(14) . ?
C1 C4 1.418(15) . ?
C1 H1 1.0000 . ?
C2 C3 1.409(14) . ?
C2 H2 1.0000 . ?
C3 C5 1.389(19) . ?
C3 H3 1.0000 . ?
C4 C5 1.391(18) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.412(14) . ?
C6 C10 1.439(10) . ?
C6 H6 1.0000 . ?
C7 C8 1.424(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.431(13) . ?
C8 H8 1.0000 . ?
C9 C10 1.422(12) . ?
C9 H9 1.0000 . ?
C10 C11 1.492(11) . ?
C11 N 1.490(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N 1.476(10) . ?
C12 C13 1.524(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O 1.423(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N 1.332(9) . ?
O H 0.83(3) . ?

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
S2 Hg S1 137.86(8) 3_565 . ?
S2 Hg Br 103.65(6) 3_565 . ?
S1 Hg Br 109.28(4) . . ?
S2 Hg Br 105.24(5) 3_565 3_465 ?
S1 Hg Br 95.12(5) . 3_465 ?
Br Hg Br 98.71(3) . 3_465 ?
Hg Br Hg 90.82(3) . 3_565 ?
C14 S1 Hg 100.8(3) . . ?
C14 S2 Hg 97.9(2) . 3_465 ?
C5 Fe C8 116.2(4) . . ?
C5 Fe C9 150.8(5) . . ?
C8 Fe C9 41.2(4) . . ?
C5 Fe C10 166.2(5) . . ?
C8 Fe C10 69.1(4) . . ?
C9 Fe C10 40.9(3) . . ?
C5 Fe C4 40.0(5) . . ?
C8 Fe C4 106.4(4) . . ?
C9 Fe C4 118.3(5) . . ?
C10 Fe C4 153.1(4) . . ?
C5 Fe C7 106.7(4) . . ?
C8 Fe C7 40.9(4) . . ?
C9 Fe C7 68.7(4) . . ?
C10 Fe C7 68.4(4) . . ?
C4 Fe C7 126.5(4) . . ?
C5 Fe C3 39.9(5) . . ?
C8 Fe C3 150.5(4) . . ?
C9 Fe C3 167.7(5) . . ?
C10 Fe C3 129.9(5) . . ?
C4 Fe C3 66.8(5) . . ?
C7 Fe C3 118.4(4) . . ?
C5 Fe C2 68.3(4) . . ?
C8 Fe C2 166.2(4) . . ?
C9 Fe C2 129.1(4) . . ?
C10 Fe C2 109.8(4) . . ?
C4 Fe C2 68.0(5) . . ?
C7 Fe C2 152.5(4) . . ?
C3 Fe C2 40.4(4) . . ?
C5 Fe C1 68.0(5) . . ?
C8 Fe C1 127.4(4) . . ?
C9 Fe C1 108.7(4) . . ?
C10 Fe C1 119.9(4) . . ?
C4 Fe C1 40.6(4) . . ?
C7 Fe C1 165.0(4) . . ?
C3 Fe C1 67.3(4) . . ?
C2 Fe C1 40.3(4) . . ?
C5 Fe C6 126.9(5) . . ?
C8 Fe C6 69.1(4) . . ?
C9 Fe C6 69.2(4) . . ?
C10 Fe C6 41.2(3) . . ?
C4 Fe C6 164.0(4) . . ?
C7 Fe C6 40.3(4) . . ?
C3 Fe C6 109.1(4) . . ?
C2 Fe C6 119.8(4) . . ?
C1 Fe C6 153.9(4) . . ?
C2 C1 C4 107.5(10) . . ?
C2 C1 Fe 69.6(5) . . ?
C4 C1 Fe 69.3(6) . . ?
C2 C1 H1 126.2 . . ?
C4 C1 H1 126.2 . . ?
Fe C1 H1 126.2 . . ?
C1 C2 C3 106.9(10) . . ?
C1 C2 Fe 70.1(5) . . ?
C3 C2 Fe 69.7(5) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe C2 H2 126.5 . . ?
C5 C3 C2 109.4(10) . . ?
C5 C3 Fe 69.6(6) . . ?
C2 C3 Fe 69.8(5) . . ?
C5 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
Fe C3 H3 125.3 . . ?
C5 C4 C1 108.5(11) . . ?
C5 C4 Fe 69.7(7) . . ?
C1 C4 Fe 70.1(6) . . ?
C5 C4 H4 125.7 . . ?
C1 C4 H4 125.7 . . ?
Fe C4 H4 125.7 . . ?
C3 C5 C4 107.7(10) . . ?
C3 C5 Fe 70.5(7) . . ?
C4 C5 Fe 70.3(6) . . ?
C3 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 106.9(8) . . ?
C7 C6 Fe 69.2(5) . . ?
C10 C6 Fe 68.7(4) . . ?
C7 C6 H6 126.5 . . ?
C10 C6 H6 126.5 . . ?
Fe C6 H6 126.5 . . ?
C6 C7 C8 109.6(8) . . ?
C6 C7 Fe 70.4(5) . . ?
C8 C7 Fe 69.3(5) . . ?
C6 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
Fe C7 H7 125.2 . . ?
C7 C8 C9 107.2(9) . . ?
C7 C8 Fe 69.7(5) . . ?
C9 C8 Fe 69.4(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
Fe C8 H8 126.4 . . ?
C10 C9 C8 108.0(8) . . ?
C10 C9 Fe 69.6(5) . . ?
C8 C9 Fe 69.4(5) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.0 . . ?
C9 C10 C6 108.3(7) . . ?
C9 C10 C11 125.3(7) . . ?
C6 C10 C11 126.4(7) . . ?
C9 C10 Fe 69.5(5) . . ?
C6 C10 Fe 70.1(5) . . ?
C11 C10 Fe 125.2(5) . . ?
N C11 C10 111.2(6) . . ?
N C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N C12 C13 112.3(7) . . ?
N C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O C13 C12 111.7(7) . . ?
O C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N C14 S2 119.6(6) . . ?
N C14 S1 120.3(6) . . ?
S2 C14 S1 119.9(4) . . ?
C14 N C12 121.1(6) . . ?
C14 N C11 122.5(6) . . ?
C12 N C11 116.3(6) . . ?
C13 O H 100(7) . . ?

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
C4 C1 C2 C3 -1.2(10) . . . . ?
Fe C1 C2 C3 -60.3(6) . . . . ?
C4 C1 C2 Fe 59.1(7) . . . . ?
C1 C2 C3 C5 2.1(11) . . . . ?
Fe C2 C3 C5 -58.5(7) . . . . ?
C1 C2 C3 Fe 60.6(6) . . . . ?
C2 C1 C4 C5 -0.1(11) . . . . ?
Fe C1 C4 C5 59.3(7) . . . . ?
C2 C1 C4 Fe -59.3(6) . . . . ?
C2 C3 C5 C4 -2.1(13) . . . . ?
Fe C3 C5 C4 -60.8(7) . . . . ?
C2 C3 C5 Fe 58.7(7) . . . . ?
C1 C4 C5 C3 1.3(12) . . . . ?
Fe C4 C5 C3 60.9(8) . . . . ?
C1 C4 C5 Fe -59.5(7) . . . . ?
C10 C6 C7 C8 -0.2(10) . . . . ?
Fe C6 C7 C8 58.4(6) . . . . ?
C10 C6 C7 Fe -58.6(6) . . . . ?
C6 C7 C8 C9 0.5(10) . . . . ?
Fe C7 C8 C9 59.6(6) . . . . ?
C6 C7 C8 Fe -59.0(6) . . . . ?
C7 C8 C9 C10 -0.7(10) . . . . ?
Fe C8 C9 C10 59.1(6) . . . . ?
C7 C8 C9 Fe -59.8(6) . . . . ?
C8 C9 C10 C6 0.6(9) . . . . ?
Fe C9 C10 C6 59.5(6) . . . . ?
C8 C9 C10 C11 -178.3(7) . . . . ?
Fe C9 C10 C11 -119.3(7) . . . . ?
C8 C9 C10 Fe -59.0(6) . . . . ?
C7 C6 C10 C9 -0.2(9) . . . . ?
Fe C6 C10 C9 -59.2(6) . . . . ?
C7 C6 C10 C11 178.6(7) . . . . ?
Fe C6 C10 C11 119.7(7) . . . . ?
C7 C6 C10 Fe 58.9(6) . . . . ?
C9 C10 C11 N -73.6(9) . . . . ?
C6 C10 C11 N 107.8(8) . . . . ?
Fe C10 C11 N -162.1(5) . . . . ?
N C12 C13 O 66.3(8) . . . . ?
Hg S2 C14 N -174.6(6) 3_465 . . . ?
Hg S2 C14 S1 10.2(5) 3_465 . . . ?
Hg S1 C14 N 89.4(6) . . . . ?
Hg S1 C14 S2 -95.4(4) . . . . ?
S2 C14 N C12 0.0(10) . . . . ?
S1 C14 N C12 175.1(6) . . . . ?
S2 C14 N C11 -177.5(5) . . . . ?
S1 C14 N C11 -2.3(10) . . . . ?
C13 C12 N C14 88.1(8) . . . . ?
C13 C12 N C11 -94.3(8) . . . . ?
C10 C11 N C14 97.4(8) . . . . ?
C10 C11 N C12 -80.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O H Br 0.83(3) 2.55(5) 3.337(6) 158(10) . yes

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.126



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
