# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_publication_text
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author_name        'Nanhai Singh'
_publ_contact_author_address     
;Department of Chemistry,
Faculty of Science,
Banaras Hindu University,
Varanasi 221 005
INDIA
;
_publ_contact_author_email       'nanhai singh@yahoo.com'
loop_
_publ_author_name
_publ_author_address
'Vikram Singh'
;Department of Chemistry,
Faculty of Science,
Banaras Hindu University,
Varanasi 221 005
INDIA
;
'Ratna Chauhan'
;Department of Chemistry,
Faculty of Science,
Lucknow University,
Lucknow 226 007
INDIA
;
'Abhinav Kumar'
;Department of Chemistry,
Faculty of Science,
Banaras Hindu University,
Varanasi 221 005
INDIA
;
'Lal Bahadur'
;Department of Chemistry,
Faculty of Science,
Banaras Hindu University,
Varanasi 221 005
INDIA
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 779014'
#TrackingRef 'web_deposit_cif_file_0_NanhaiSingh_1278954198.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Fe Hg N2 S2'
_chemical_formula_weight         659.00

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   13.168(5)
_cell_length_b                   9.877(5)
_cell_length_c                   33.294(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4330(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7893
_cell_measurement_theta_min      2.0565
_cell_measurement_theta_max      28.9051

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15740
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         28.97
_reflns_number_total             5058
_reflns_number_gt                3596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0839P)^2^+110.5256P] where P=(Fo^2^+2Fc^2^)/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         5058
_refine_ls_number_parameters     271
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_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
C19 C 0.6179(9) 0.1822(12) 0.5353(3) 0.018(2) Uani 1 1 d U A 1
C21 C 0.6871(11) 0.0004(13) 0.5745(4) 0.028(3) Uani 1 1 d . A 1
H21 H 0.7418 -0.0392 0.5877 0.033 Uiso 1 1 calc R A 1
C22 C 0.5928(12) -0.0596(14) 0.5761(4) 0.035(3) Uani 1 1 d . A 1
H22 H 0.5843 -0.1415 0.5895 0.042 Uiso 1 1 calc R A 1
C20 C 0.7007(10) 0.1214(14) 0.5530(4) 0.028(3) Uani 1 1 d . A 1
H20 H 0.7649 0.1600 0.5508 0.034 Uiso 1 1 calc R A 1
C24 C 0.5228(10) 0.1207(13) 0.5364(4) 0.027(3) Uani 1 1 d . A 1
H24 H 0.4679 0.1591 0.5229 0.033 Uiso 1 1 calc R A 1
C23 C 0.5111(11) 0.0016(14) 0.5578(4) 0.035(3) Uani 1 1 d . A 1
H23 H 0.4471 -0.0376 0.5599 0.042 Uiso 1 1 calc R A 1
C1 C 0.5857(8) 0.5551(11) 0.4313(3) 0.013(2) Uani 1 1 d U A 1
Hg1 Hg 0.63938(4) 0.35710(5) 0.500772(14) 0.02376(18) Uani 1 1 d . A 1
Fe1 Fe 0.37819(11) 0.66149(16) 0.29922(5) 0.0135(3) Uani 1 1 d . A 1
S1 S 0.6980(2) 0.5408(3) 0.45960(9) 0.0199(6) Uani 1 1 d . A 1
S2 S 0.4867(2) 0.4488(3) 0.44155(9) 0.0185(6) Uani 1 1 d . A 1
N1 N 0.5836(7) 0.6506(9) 0.4036(2) 0.0141(19) Uani 1 1 d . A 1
C9 C 0.4858(8) 0.6172(11) 0.3399(4) 0.015(2) Uani 1 1 d . A 1
C3 C 0.7552(9) 0.6703(11) 0.3708(3) 0.015(2) Uani 1 1 d . A 1
C7 C 0.7388(8) 0.5585(12) 0.3462(3) 0.017(2) Uani 1 1 d . A 1
H7 H 0.6754 0.5171 0.3452 0.021 Uiso 1 1 calc R A 1
C12 C 0.4429(9) 0.4754(13) 0.2881(4) 0.028(3) Uani 1 1 d . A 1
H12 H 0.4156 0.4034 0.2737 0.034 Uiso 1 1 calc R A 1
N2 N 0.9134(8) 0.5609(12) 0.3236(3) 0.027(2) Uani 1 1 d . A 1
C10 C 0.5309(8) 0.6693(13) 0.3042(4) 0.020(2) Uani 1 1 d . A 1
H10 H 0.5716 0.7460 0.3024 0.024 Uiso 1 1 calc R A 1
C2 C 0.6720(8) 0.7360(11) 0.3951(3) 0.015(2) Uani 1 1 d . A 1
H2A H 0.7006 0.7658 0.4205 0.018 Uiso 1 1 calc R A 1
H2B H 0.6490 0.8160 0.3809 0.018 Uiso 1 1 calc R A 1
C5 C 0.9261(9) 0.6697(14) 0.3476(4) 0.030(3) Uani 1 1 d . A 1
H5 H 0.9902 0.7092 0.3482 0.036 Uiso 1 1 calc R A 1
C8 C 0.4901(8) 0.6801(12) 0.3810(3) 0.018(2) Uani 1 1 d . A 1
H8A H 0.4834 0.7774 0.3783 0.021 Uiso 1 1 calc R A 1
H8B H 0.4324 0.6481 0.3965 0.021 Uiso 1 1 calc R A 1
C18 C 0.2274(8) 0.6899(13) 0.3115(4) 0.022(3) Uani 1 1 d . A 1
H18 H 0.1860 0.6339 0.3269 0.027 Uiso 1 1 calc R A 1
C13 C 0.4328(8) 0.4976(11) 0.3303(4) 0.019(2) Uani 1 1 d . A 1
H13 H 0.3975 0.4430 0.3483 0.023 Uiso 1 1 calc R A 1
C17 C 0.2441(10) 0.6799(14) 0.2688(4) 0.030(3) Uani 1 1 d . A 1
H17 H 0.2161 0.6159 0.2516 0.036 Uiso 1 1 calc R A 1
C6 C 0.8190(9) 0.5098(14) 0.3230(4) 0.023(3) Uani 1 1 d . A 1
H6 H 0.8063 0.4370 0.3060 0.028 Uiso 1 1 calc R A 1
C4 C 0.8531(8) 0.7260(13) 0.3709(4) 0.021(3) Uani 1 1 d . A 1
H4 H 0.8678 0.8008 0.3869 0.025 Uiso 1 1 calc R A 1
C15 C 0.3380(10) 0.8571(12) 0.2928(5) 0.030(3) Uani 1 1 d . A 1
H15 H 0.3829 0.9297 0.2939 0.035 Uiso 1 1 calc R A 1
C14 C 0.2855(9) 0.8004(12) 0.3257(4) 0.024(3) Uani 1 1 d . A 1
H14 H 0.2885 0.8305 0.3521 0.029 Uiso 1 1 calc R A 1
C16 C 0.3106(10) 0.7848(13) 0.2581(4) 0.030(3) Uani 1 1 d . A 1
H16 H 0.3331 0.8036 0.2322 0.036 Uiso 1 1 calc R A 1
C11 C 0.5026(8) 0.5836(13) 0.2720(4) 0.025(3) Uani 1 1 d . A 1
H11 H 0.5199 0.5956 0.2452 0.030 Uiso 1 1 calc R A 1

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
C19 0.027(4) 0.017(4) 0.009(4) 0.003(3) 0.003(3) 0.003(3)
C21 0.045(8) 0.022(7) 0.016(6) 0.008(5) 0.009(6) 0.013(6)
C22 0.063(10) 0.018(6) 0.025(7) -0.002(6) 0.006(7) -0.001(7)
C20 0.026(6) 0.037(8) 0.021(6) -0.014(6) 0.014(5) 0.004(6)
C24 0.025(6) 0.033(8) 0.024(7) -0.012(6) 0.001(5) 0.004(5)
C23 0.045(8) 0.036(8) 0.023(7) -0.001(7) 0.004(6) -0.013(7)
C1 0.017(4) 0.016(4) 0.006(4) -0.001(3) 0.000(3) 0.003(3)
Hg1 0.0309(3) 0.0243(3) 0.0161(3) 0.0042(2) 0.00278(19) 0.00363(19)
Fe1 0.0128(7) 0.0112(7) 0.0167(8) -0.0009(7) -0.0007(6) 0.0006(6)
S1 0.0178(13) 0.0297(16) 0.0122(13) 0.0046(12) -0.0043(11) -0.0034(12)
S2 0.0154(13) 0.0220(14) 0.0180(14) -0.0004(13) 0.0025(11) -0.0037(11)
N1 0.020(4) 0.019(5) 0.003(4) -0.001(4) -0.001(3) 0.004(4)
C9 0.007(5) 0.013(5) 0.024(6) 0.005(5) -0.001(4) 0.000(4)
C3 0.020(5) 0.010(5) 0.013(5) 0.003(4) 0.002(5) -0.001(4)
C7 0.015(5) 0.019(6) 0.018(5) 0.001(5) -0.001(5) -0.004(4)
C12 0.023(6) 0.027(7) 0.035(8) -0.015(6) -0.008(6) 0.010(5)
N2 0.025(5) 0.038(7) 0.019(5) 0.013(5) 0.001(4) 0.009(5)
C10 0.009(5) 0.031(7) 0.021(6) 0.002(5) 0.001(4) -0.002(4)
C2 0.022(5) 0.014(5) 0.010(5) -0.001(4) 0.003(4) 0.000(4)
C5 0.016(6) 0.031(7) 0.043(8) 0.018(7) 0.004(6) 0.001(5)
C8 0.017(5) 0.019(6) 0.018(6) 0.001(5) -0.003(5) 0.005(4)
C18 0.009(5) 0.029(7) 0.029(7) 0.002(6) 0.005(5) 0.005(4)
C13 0.017(5) 0.010(5) 0.030(7) 0.000(5) -0.005(5) 0.007(4)
C17 0.018(6) 0.031(7) 0.041(8) -0.006(6) -0.005(6) 0.016(5)
C6 0.024(6) 0.031(7) 0.015(6) 0.003(5) 0.001(5) 0.007(5)
C4 0.016(5) 0.023(6) 0.023(6) 0.001(5) -0.005(5) -0.006(5)
C15 0.031(7) 0.012(6) 0.046(9) -0.002(6) -0.001(6) -0.003(5)
C14 0.025(6) 0.020(6) 0.027(7) -0.004(5) -0.001(5) 0.008(5)
C16 0.031(7) 0.029(7) 0.029(7) 0.014(6) -0.001(6) 0.012(6)
C11 0.011(5) 0.038(8) 0.024(7) -0.004(6) -0.001(5) 0.008(5)

_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
C19 C20 1.379(18) . ?
C19 C24 1.392(17) . ?
C19 Hg1 2.094(11) . ?
C21 C22 1.38(2) . ?
C21 C20 1.404(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C24 C23 1.385(19) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C1 N1 1.319(14) . ?
C1 S2 1.709(11) . ?
C1 S1 1.759(11) . ?
Hg1 S1 2.402(3) . ?
Hg1 S2 2.958(3) . ?
Fe1 C9 2.008(11) . ?
Fe1 C15 2.014(13) . ?
Fe1 C10 2.019(11) . ?
Fe1 C11 2.024(12) . ?
Fe1 C16 2.036(12) . ?
Fe1 C14 2.037(12) . ?
Fe1 C17 2.043(13) . ?
Fe1 C18 2.047(11) . ?
Fe1 C13 2.052(11) . ?
Fe1 C12 2.060(12) . ?
N1 C2 1.465(14) . ?
N1 C8 1.473(14) . ?
C9 C13 1.408(15) . ?
C9 C10 1.423(16) . ?
C9 C8 1.505(16) . ?
C3 C7 1.393(16) . ?
C3 C4 1.401(15) . ?
C3 C2 1.509(15) . ?
C7 C6 1.394(16) . ?
C7 H7 0.9300 . ?
C12 C13 1.428(18) . ?
C12 C11 1.431(19) . ?
C12 H12 0.9300 . ?
N2 C6 1.341(17) . ?
N2 C5 1.351(18) . ?
C10 C11 1.416(17) . ?
C10 H10 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 C4 1.355(18) . ?
C5 H5 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C18 C14 1.414(17) . ?
C18 C17 1.442(18) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C17 C16 1.40(2) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C15 C16 1.40(2) . ?
C15 C14 1.410(19) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C11 H11 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
C20 C19 C24 120.7(12) . . ?
C20 C19 Hg1 119.2(9) . . ?
C24 C19 Hg1 119.7(9) . . ?
C22 C21 C20 120.0(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0(13) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C19 C20 C21 119.3(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C23 C24 C19 118.9(13) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C22 C23 C24 121.0(13) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
N1 C1 S2 124.2(8) . . ?
N1 C1 S1 116.7(8) . . ?
S2 C1 S1 119.1(6) . . ?
C19 Hg1 S1 168.5(3) . . ?
C19 Hg1 S2 121.8(3) . . ?
S1 Hg1 S2 66.84(9) . . ?
C9 Fe1 C15 117.8(5) . . ?
C9 Fe1 C10 41.4(4) . . ?
C15 Fe1 C10 103.5(5) . . ?
C9 Fe1 C11 69.3(5) . . ?
C15 Fe1 C11 122.0(6) . . ?
C10 Fe1 C11 41.0(5) . . ?
C9 Fe1 C16 153.1(5) . . ?
C15 Fe1 C16 40.6(6) . . ?
C10 Fe1 C16 117.9(5) . . ?
C11 Fe1 C16 106.3(5) . . ?
C9 Fe1 C14 106.2(5) . . ?
C15 Fe1 C14 40.7(5) . . ?
C10 Fe1 C14 122.4(5) . . ?
C11 Fe1 C14 159.2(5) . . ?
C16 Fe1 C14 68.0(5) . . ?
C9 Fe1 C17 164.4(5) . . ?
C15 Fe1 C17 68.6(5) . . ?
C10 Fe1 C17 153.9(5) . . ?
C11 Fe1 C17 120.8(5) . . ?
C16 Fe1 C17 40.2(6) . . ?
C14 Fe1 C17 68.7(5) . . ?
C9 Fe1 C18 125.5(5) . . ?
C15 Fe1 C18 68.6(5) . . ?
C10 Fe1 C18 160.8(5) . . ?
C11 Fe1 C18 158.0(5) . . ?
C16 Fe1 C18 68.2(5) . . ?
C14 Fe1 C18 40.5(5) . . ?
C17 Fe1 C18 41.3(5) . . ?
C9 Fe1 C13 40.6(4) . . ?
C15 Fe1 C13 154.4(6) . . ?
C10 Fe1 C13 68.9(5) . . ?
C11 Fe1 C13 69.0(5) . . ?
C16 Fe1 C13 164.6(5) . . ?
C14 Fe1 C13 121.5(5) . . ?
C17 Fe1 C13 128.6(5) . . ?
C18 Fe1 C13 110.3(5) . . ?
C9 Fe1 C12 68.6(5) . . ?
C15 Fe1 C12 161.0(6) . . ?
C10 Fe1 C12 68.7(5) . . ?
C11 Fe1 C12 41.0(5) . . ?
C16 Fe1 C12 126.5(6) . . ?
C14 Fe1 C12 157.9(6) . . ?
C17 Fe1 C12 110.4(5) . . ?
C18 Fe1 C12 124.0(5) . . ?
C13 Fe1 C12 40.7(5) . . ?
C1 S1 Hg1 95.5(4) . . ?
C1 S2 Hg1 78.6(4) . . ?
C1 N1 C2 122.0(9) . . ?
C1 N1 C8 121.1(10) . . ?
C2 N1 C8 116.9(9) . . ?
C13 C9 C10 108.8(11) . . ?
C13 C9 C8 124.7(11) . . ?
C10 C9 C8 126.5(10) . . ?
C13 C9 Fe1 71.4(6) . . ?
C10 C9 Fe1 69.7(6) . . ?
C8 C9 Fe1 123.3(7) . . ?
C7 C3 C4 117.1(11) . . ?
C7 C3 C2 123.0(10) . . ?
C4 C3 C2 119.8(10) . . ?
C3 C7 C6 118.8(11) . . ?
C3 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C13 C12 C11 107.7(11) . . ?
C13 C12 Fe1 69.4(6) . . ?
C11 C12 Fe1 68.1(7) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 127.9 . . ?
C6 N2 C5 115.0(11) . . ?
C11 C10 C9 107.8(11) . . ?
C11 C10 Fe1 69.7(6) . . ?
C9 C10 Fe1 68.9(6) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.9 . . ?
N1 C2 C3 115.6(9) . . ?
N1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N2 C5 C4 125.3(12) . . ?
N2 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
N1 C8 C9 114.5(9) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C14 C18 C17 107.5(11) . . ?
C14 C18 Fe1 69.4(6) . . ?
C17 C18 Fe1 69.2(7) . . ?
C14 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
Fe1 C18 H18 126.7 . . ?
C9 C13 C12 107.8(11) . . ?
C9 C13 Fe1 68.1(6) . . ?
C12 C13 Fe1 70.0(7) . . ?
C9 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Fe1 C13 H13 127.4 . . ?
C16 C17 C18 107.1(12) . . ?
C16 C17 Fe1 69.6(7) . . ?
C18 C17 Fe1 69.5(7) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
Fe1 C17 H17 126.0 . . ?
N2 C6 C7 124.4(12) . . ?
N2 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C5 C4 C3 119.4(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C16 C15 C14 108.1(11) . . ?
C16 C15 Fe1 70.6(7) . . ?
C14 C15 Fe1 70.5(7) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Fe1 C15 H15 124.6 . . ?
C15 C14 C18 108.2(12) . . ?
C15 C14 Fe1 68.8(7) . . ?
C18 C14 Fe1 70.1(7) . . ?
C15 C14 H14 125.9 . . ?
C18 C14 H14 125.9 . . ?
Fe1 C14 H14 126.8 . . ?
C17 C16 C15 109.1(12) . . ?
C17 C16 Fe1 70.2(7) . . ?
C15 C16 Fe1 68.9(7) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe1 C16 H16 127.1 . . ?
C10 C11 C12 107.9(11) . . ?
C10 C11 Fe1 69.3(6) . . ?
C12 C11 Fe1 70.8(7) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 125.4 . . ?

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
C20 C21 C22 C23 -2(2) . . . . ?
C24 C19 C20 C21 -4.0(18) . . . . ?
Hg1 C19 C20 C21 -176.9(9) . . . . ?
C22 C21 C20 C19 3.1(18) . . . . ?
C20 C19 C24 C23 4.1(18) . . . . ?
Hg1 C19 C24 C23 177.0(10) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C19 C24 C23 C22 -3(2) . . . . ?
C20 C19 Hg1 S1 24(2) . . . . ?
C24 C19 Hg1 S1 -148.7(12) . . . . ?
C20 C19 Hg1 S2 160.7(8) . . . . ?
C24 C19 Hg1 S2 -12.3(11) . . . . ?
N1 C1 S1 Hg1 179.2(8) . . . . ?
S2 C1 S1 Hg1 0.4(6) . . . . ?
C19 Hg1 S1 C1 140.2(17) . . . . ?
S2 Hg1 S1 C1 -0.2(4) . . . . ?
N1 C1 S2 Hg1 -179.1(10) . . . . ?
S1 C1 S2 Hg1 -0.3(5) . . . . ?
C19 Hg1 S2 C1 -171.2(5) . . . . ?
S1 Hg1 S2 C1 0.2(4) . . . . ?
S2 C1 N1 C2 -177.9(8) . . . . ?
S1 C1 N1 C2 3.3(13) . . . . ?
S2 C1 N1 C8 4.9(14) . . . . ?
S1 C1 N1 C8 -173.9(8) . . . . ?
C15 Fe1 C9 C13 162.3(7) . . . . ?
C10 Fe1 C9 C13 -119.1(10) . . . . ?
C11 Fe1 C9 C13 -81.5(8) . . . . ?
C16 Fe1 C9 C13 -166.9(11) . . . . ?
C14 Fe1 C9 C13 119.9(7) . . . . ?
C17 Fe1 C9 C13 52(2) . . . . ?
C18 Fe1 C9 C13 79.9(8) . . . . ?
C12 Fe1 C9 C13 -37.4(7) . . . . ?
C15 Fe1 C9 C10 -78.6(8) . . . . ?
C11 Fe1 C9 C10 37.6(7) . . . . ?
C16 Fe1 C9 C10 -47.8(14) . . . . ?
C14 Fe1 C9 C10 -120.9(7) . . . . ?
C17 Fe1 C9 C10 170.7(17) . . . . ?
C18 Fe1 C9 C10 -161.0(7) . . . . ?
C13 Fe1 C9 C10 119.1(10) . . . . ?
C12 Fe1 C9 C10 81.7(8) . . . . ?
C15 Fe1 C9 C8 42.4(11) . . . . ?
C10 Fe1 C9 C8 121.0(12) . . . . ?
C11 Fe1 C9 C8 158.6(10) . . . . ?
C16 Fe1 C9 C8 73.3(15) . . . . ?
C14 Fe1 C9 C8 0.1(10) . . . . ?
C17 Fe1 C9 C8 -68(2) . . . . ?
C18 Fe1 C9 C8 -40.0(11) . . . . ?
C13 Fe1 C9 C8 -119.8(12) . . . . ?
C12 Fe1 C9 C8 -157.3(11) . . . . ?
C4 C3 C7 C6 -0.6(16) . . . . ?
C2 C3 C7 C6 176.2(10) . . . . ?
C9 Fe1 C12 C13 37.3(7) . . . . ?
C15 Fe1 C12 C13 150.7(15) . . . . ?
C10 Fe1 C12 C13 81.9(8) . . . . ?
C11 Fe1 C12 C13 120.1(10) . . . . ?
C16 Fe1 C12 C13 -168.4(7) . . . . ?
C14 Fe1 C12 C13 -42.7(17) . . . . ?
C17 Fe1 C12 C13 -126.0(8) . . . . ?
C18 Fe1 C12 C13 -81.8(8) . . . . ?
C9 Fe1 C12 C11 -82.7(7) . . . . ?
C15 Fe1 C12 C11 30.6(19) . . . . ?
C10 Fe1 C12 C11 -38.2(7) . . . . ?
C16 Fe1 C12 C11 71.5(9) . . . . ?
C14 Fe1 C12 C11 -162.8(12) . . . . ?
C17 Fe1 C12 C11 113.9(8) . . . . ?
C18 Fe1 C12 C11 158.1(7) . . . . ?
C13 Fe1 C12 C11 -120.1(10) . . . . ?
C13 C9 C10 C11 1.9(12) . . . . ?
C8 C9 C10 C11 -176.1(10) . . . . ?
Fe1 C9 C10 C11 -59.0(8) . . . . ?
C13 C9 C10 Fe1 61.0(7) . . . . ?
C8 C9 C10 Fe1 -117.1(11) . . . . ?
C9 Fe1 C10 C11 119.5(11) . . . . ?
C15 Fe1 C10 C11 -123.7(8) . . . . ?
C16 Fe1 C10 C11 -82.8(9) . . . . ?
C14 Fe1 C10 C11 -163.3(8) . . . . ?
C17 Fe1 C10 C11 -54.9(15) . . . . ?
C18 Fe1 C10 C11 173.2(14) . . . . ?
C13 Fe1 C10 C11 81.9(8) . . . . ?
C12 Fe1 C10 C11 38.2(8) . . . . ?
C15 Fe1 C10 C9 116.9(8) . . . . ?
C11 Fe1 C10 C9 -119.5(11) . . . . ?
C16 Fe1 C10 C9 157.7(7) . . . . ?
C14 Fe1 C10 C9 77.2(8) . . . . ?
C17 Fe1 C10 C9 -174.4(11) . . . . ?
C18 Fe1 C10 C9 53.8(18) . . . . ?
C13 Fe1 C10 C9 -37.5(7) . . . . ?
C12 Fe1 C10 C9 -81.3(8) . . . . ?
C1 N1 C2 C3 76.6(13) . . . . ?
C8 N1 C2 C3 -106.1(11) . . . . ?
C7 C3 C2 N1 21.9(15) . . . . ?
C4 C3 C2 N1 -161.4(10) . . . . ?
C6 N2 C5 C4 1.7(18) . . . . ?
C1 N1 C8 C9 -99.5(12) . . . . ?
C2 N1 C8 C9 83.2(12) . . . . ?
C13 C9 C8 N1 99.9(12) . . . . ?
C10 C9 C8 N1 -82.4(14) . . . . ?
Fe1 C9 C8 N1 -170.7(7) . . . . ?
C9 Fe1 C18 C14 72.1(9) . . . . ?
C15 Fe1 C18 C14 -37.5(8) . . . . ?
C10 Fe1 C18 C14 31.2(19) . . . . ?
C11 Fe1 C18 C14 -160.7(13) . . . . ?
C16 Fe1 C18 C14 -81.3(8) . . . . ?
C17 Fe1 C18 C14 -119.0(11) . . . . ?
C13 Fe1 C18 C14 115.1(8) . . . . ?
C12 Fe1 C18 C14 158.6(8) . . . . ?
C9 Fe1 C18 C17 -168.9(7) . . . . ?
C15 Fe1 C18 C17 81.6(9) . . . . ?
C10 Fe1 C18 C17 150.2(14) . . . . ?
C11 Fe1 C18 C17 -41.7(18) . . . . ?
C16 Fe1 C18 C17 37.8(8) . . . . ?
C14 Fe1 C18 C17 119.0(11) . . . . ?
C13 Fe1 C18 C17 -125.8(8) . . . . ?
C12 Fe1 C18 C17 -82.4(9) . . . . ?
C10 C9 C13 C12 -1.0(12) . . . . ?
C8 C9 C13 C12 177.1(10) . . . . ?
Fe1 C9 C13 C12 58.9(8) . . . . ?
C10 C9 C13 Fe1 -59.9(7) . . . . ?
C8 C9 C13 Fe1 118.2(10) . . . . ?
C11 C12 C13 C9 -0.2(12) . . . . ?
Fe1 C12 C13 C9 -57.7(7) . . . . ?
C11 C12 C13 Fe1 57.5(8) . . . . ?
C15 Fe1 C13 C9 -38.6(15) . . . . ?
C10 Fe1 C13 C9 38.2(7) . . . . ?
C11 Fe1 C13 C9 82.3(7) . . . . ?
C16 Fe1 C13 C9 157.2(18) . . . . ?
C14 Fe1 C13 C9 -77.6(8) . . . . ?
C17 Fe1 C13 C9 -164.4(7) . . . . ?
C18 Fe1 C13 C9 -121.2(7) . . . . ?
C12 Fe1 C13 C9 119.8(10) . . . . ?
C9 Fe1 C13 C12 -119.8(10) . . . . ?
C15 Fe1 C13 C12 -158.4(11) . . . . ?
C10 Fe1 C13 C12 -81.5(8) . . . . ?
C11 Fe1 C13 C12 -37.5(7) . . . . ?
C16 Fe1 C13 C12 37(2) . . . . ?
C14 Fe1 C13 C12 162.6(7) . . . . ?
C17 Fe1 C13 C12 75.8(9) . . . . ?
C18 Fe1 C13 C12 119.0(8) . . . . ?
C14 C18 C17 C16 -0.6(13) . . . . ?
Fe1 C18 C17 C16 -59.7(8) . . . . ?
C14 C18 C17 Fe1 59.1(8) . . . . ?
C9 Fe1 C17 C16 154.1(17) . . . . ?
C15 Fe1 C17 C16 36.9(8) . . . . ?
C10 Fe1 C17 C16 -39.9(15) . . . . ?
C11 Fe1 C17 C16 -78.6(9) . . . . ?
C14 Fe1 C17 C16 80.7(9) . . . . ?
C18 Fe1 C17 C16 118.3(11) . . . . ?
C13 Fe1 C17 C16 -165.2(8) . . . . ?
C12 Fe1 C17 C16 -122.9(9) . . . . ?
C9 Fe1 C17 C18 36(2) . . . . ?
C15 Fe1 C17 C18 -81.4(8) . . . . ?
C10 Fe1 C17 C18 -158.2(11) . . . . ?
C11 Fe1 C17 C18 163.1(8) . . . . ?
C16 Fe1 C17 C18 -118.3(11) . . . . ?
C14 Fe1 C17 C18 -37.6(7) . . . . ?
C13 Fe1 C17 C18 76.5(9) . . . . ?
C12 Fe1 C17 C18 118.8(8) . . . . ?
C5 N2 C6 C7 -2.5(18) . . . . ?
C3 C7 C6 N2 2.1(18) . . . . ?
N2 C5 C4 C3 0(2) . . . . ?
C7 C3 C4 C5 -0.2(17) . . . . ?
C2 C3 C4 C5 -177.0(11) . . . . ?
C9 Fe1 C15 C16 159.1(8) . . . . ?
C10 Fe1 C15 C16 117.3(8) . . . . ?
C11 Fe1 C15 C16 77.2(9) . . . . ?
C14 Fe1 C15 C16 -118.3(11) . . . . ?
C17 Fe1 C15 C16 -36.6(8) . . . . ?
C18 Fe1 C15 C16 -81.1(8) . . . . ?
C13 Fe1 C15 C16 -173.6(11) . . . . ?
C12 Fe1 C15 C16 54.0(19) . . . . ?
C9 Fe1 C15 C14 -82.6(8) . . . . ?
C10 Fe1 C15 C14 -124.4(8) . . . . ?
C11 Fe1 C15 C14 -164.4(7) . . . . ?
C16 Fe1 C15 C14 118.3(11) . . . . ?
C17 Fe1 C15 C14 81.8(8) . . . . ?
C18 Fe1 C15 C14 37.3(7) . . . . ?
C13 Fe1 C15 C14 -55.3(15) . . . . ?
C12 Fe1 C15 C14 172.3(14) . . . . ?
C16 C15 C14 C18 1.6(14) . . . . ?
Fe1 C15 C14 C18 -59.2(8) . . . . ?
C16 C15 C14 Fe1 60.8(9) . . . . ?
C17 C18 C14 C15 -0.6(13) . . . . ?
Fe1 C18 C14 C15 58.4(9) . . . . ?
C17 C18 C14 Fe1 -59.0(8) . . . . ?
C9 Fe1 C14 C15 114.0(8) . . . . ?
C10 Fe1 C14 C15 71.8(9) . . . . ?
C11 Fe1 C14 C15 39.8(18) . . . . ?
C16 Fe1 C14 C15 -38.1(8) . . . . ?
C17 Fe1 C14 C15 -81.5(9) . . . . ?
C18 Fe1 C14 C15 -119.8(11) . . . . ?
C13 Fe1 C14 C15 155.4(8) . . . . ?
C12 Fe1 C14 C15 -173.4(12) . . . . ?
C9 Fe1 C14 C18 -126.2(7) . . . . ?
C15 Fe1 C14 C18 119.8(11) . . . . ?
C10 Fe1 C14 C18 -168.4(7) . . . . ?
C11 Fe1 C14 C18 159.6(13) . . . . ?
C16 Fe1 C14 C18 81.7(8) . . . . ?
C17 Fe1 C14 C18 38.3(8) . . . . ?
C13 Fe1 C14 C18 -84.8(8) . . . . ?
C12 Fe1 C14 C18 -53.6(17) . . . . ?
C18 C17 C16 C15 1.7(14) . . . . ?
Fe1 C17 C16 C15 -58.0(9) . . . . ?
C18 C17 C16 Fe1 59.6(8) . . . . ?
C14 C15 C16 C17 -2.0(15) . . . . ?
Fe1 C15 C16 C17 58.7(9) . . . . ?
C14 C15 C16 Fe1 -60.8(9) . . . . ?
C9 Fe1 C16 C17 -165.0(10) . . . . ?
C15 Fe1 C16 C17 -120.8(12) . . . . ?
C10 Fe1 C16 C17 161.4(8) . . . . ?
C11 Fe1 C16 C17 118.7(8) . . . . ?
C14 Fe1 C16 C17 -82.6(8) . . . . ?
C18 Fe1 C16 C17 -38.7(8) . . . . ?
C13 Fe1 C16 C17 49(2) . . . . ?
C12 Fe1 C16 C17 78.3(10) . . . . ?
C9 Fe1 C16 C15 -44.2(15) . . . . ?
C10 Fe1 C16 C15 -77.8(9) . . . . ?
C11 Fe1 C16 C15 -120.5(8) . . . . ?
C14 Fe1 C16 C15 38.3(8) . . . . ?
C17 Fe1 C16 C15 120.8(12) . . . . ?
C18 Fe1 C16 C15 82.1(9) . . . . ?
C13 Fe1 C16 C15 169.6(17) . . . . ?
C12 Fe1 C16 C15 -160.9(8) . . . . ?
C9 C10 C11 C12 -2.1(13) . . . . ?
Fe1 C10 C11 C12 -60.6(8) . . . . ?
C9 C10 C11 Fe1 58.5(8) . . . . ?
C13 C12 C11 C10 1.4(13) . . . . ?
Fe1 C12 C11 C10 59.6(8) . . . . ?
C13 C12 C11 Fe1 -58.2(8) . . . . ?
C9 Fe1 C11 C10 -38.0(7) . . . . ?
C15 Fe1 C11 C10 72.6(9) . . . . ?
C16 Fe1 C11 C10 114.0(8) . . . . ?
C14 Fe1 C11 C10 43.1(18) . . . . ?
C17 Fe1 C11 C10 155.2(8) . . . . ?
C18 Fe1 C11 C10 -174.1(12) . . . . ?
C13 Fe1 C11 C10 -81.5(8) . . . . ?
C12 Fe1 C11 C10 -118.6(11) . . . . ?
C9 Fe1 C11 C12 80.7(8) . . . . ?
C15 Fe1 C11 C12 -168.7(8) . . . . ?
C10 Fe1 C11 C12 118.6(11) . . . . ?
C16 Fe1 C11 C12 -127.4(8) . . . . ?
C14 Fe1 C11 C12 161.8(13) . . . . ?
C17 Fe1 C11 C12 -86.1(9) . . . . ?
C18 Fe1 C11 C12 -55.4(17) . . . . ?
C13 Fe1 C11 C12 37.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.480
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.293

data_3jana
_database_code_depnum_ccdc_archive 'CCDC 779015'
#TrackingRef 'web_deposit_cif_file_1_NanhaiSingh_1278954198.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Fe Hg N O S2'
_chemical_formula_weight         647.97

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   17.726(6)
_cell_length_b                   12.386(4)
_cell_length_c                   9.581(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.889(5)
_cell_angle_gamma                90.00
_cell_volume                     2065.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3243
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.09

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1247
_exptl_absorpt_coefficient_mu    8.342
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13059
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.32
_reflns_number_total             5018
_reflns_number_gt                3686
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         5018
_refine_ls_number_parameters     243
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.1230(6) 0.1082(9) 0.0879(11) 0.0199(10) Uani 0.92(11) 1 d P A 1
C1A C 0.1230(6) 0.1082(9) 0.0879(11) 0.0199(10) Uani 0.08(11) 1 d P A 2
C6 C 0.3289(6) 0.3606(8) 0.1465(12) 0.0199(10) Uani 0.92(11) 1 d P A 3
H6 H 0.3485 0.3848 0.0687 0.024 Uiso 0.92(11) 1 calc PR A 3
C6A C 0.3289(6) 0.3606(8) 0.1465(12) 0.0199(10) Uani 0.08(11) 1 d P A 4
C14 C 0.3451(6) -0.1879(9) 0.4122(10) 0.0199(10) Uani 0.92(11) 1 d PD A 5
H14 H 0.3219 -0.1909 0.4914 0.024 Uiso 0.92(11) 1 calc PR A 5
C14A C 0.3451(6) -0.1879(9) 0.4122(10) 0.0199(10) Uani 0.08(11) 1 d PD A 6
C15 C 0.4061(6) -0.1219(8) 0.4874(11) 0.0199(10) Uani 0.92(11) 1 d PD A 7
H15 H 0.3840 -0.1225 0.5681 0.024 Uiso 0.92(11) 1 calc PR A 7
C15A C 0.4061(6) -0.1219(8) 0.4874(11) 0.0199(10) Uani 0.08(11) 1 d PD A 8
C17 C 0.4553(6) -0.2215(8) 0.3250(11) 0.0199(10) Uani 0.92(11) 1 d P A 9
H17 H 0.4894 -0.2507 0.2723 0.024 Uiso 0.92(11) 1 calc PR A 9
C17A C 0.4553(6) -0.2215(8) 0.3250(11) 0.0199(10) Uani 0.08(11) 1 d P A 10
Hg1 Hg -0.01829(2) 0.13994(3) -0.15955(4) 0.01767(18) Uani 1 1 d . A .
Fe1 Fe 0.38822(7) -0.08816(12) 0.27475(13) 0.0131(3) Uani 1 1 d . A .
S1 S 0.05615(14) 0.2144(2) 0.0537(2) 0.0173(5) Uani 1 1 d . . .
S2 S 0.11254(14) 0.0007(2) -0.0251(2) 0.0167(5) Uani 1 1 d . . .
O1 O 0.2643(4) 0.2952(6) 0.1384(6) 0.0189(15) Uani 1 1 d . . .
C11 C 0.3960(6) -0.0448(9) 0.0708(9) 0.019(2) Uani 1 1 d . A .
H11 H 0.4199 -0.0827 0.0075 0.023 Uiso 1 1 calc R . .
C21 C -0.1683(6) 0.0846(9) -0.6375(10) 0.021(2) Uani 1 1 d . . .
H21 H -0.1961 0.0750 -0.7292 0.025 Uiso 1 1 calc R . .
N1 N 0.1784(5) 0.1156(7) 0.2007(8) 0.0153(16) Uani 1 1 d . . .
C2 C 0.1884(5) 0.2122(7) 0.2949(10) 0.0139(18) Uani 1 1 d . A .
H2A H 0.1421 0.2558 0.2746 0.017 Uiso 1 1 calc R . .
H2B H 0.1951 0.1887 0.3931 0.017 Uiso 1 1 calc R . .
C12 C 0.3176(5) -0.0557(8) 0.0848(9) 0.0139(18) Uani 1 1 d . A .
H12 H 0.2819 -0.1033 0.0344 0.017 Uiso 1 1 calc R . .
C22 C -0.1258(6) 0.0002(9) -0.5671(12) 0.024(2) Uani 1 1 d . . .
H22 H -0.1254 -0.0666 -0.6113 0.029 Uiso 1 1 calc R . .
C7 C 0.2306(5) 0.0257(9) 0.2496(10) 0.017(2) Uani 1 1 d . A .
H7A H 0.2024 -0.0411 0.2269 0.020 Uiso 1 1 calc R . .
H7B H 0.2448 0.0299 0.3523 0.020 Uiso 1 1 calc R . .
C20 C -0.1688(6) 0.1835(9) -0.5696(10) 0.020(2) Uani 1 1 d . . .
H20 H -0.1980 0.2402 -0.6149 0.024 Uiso 1 1 calc R . .
C5 C 0.3589(6) 0.3838(10) 0.2827(11) 0.024(2) Uani 1 1 d . . .
H5 H 0.4021 0.4255 0.3161 0.029 Uiso 1 1 calc R A 3
C18 C -0.0840(5) 0.1135(9) -0.3598(10) 0.0154(19) Uani 1 1 d . . .
C10 C 0.4309(6) 0.0333(9) 0.1692(10) 0.018(2) Uani 1 1 d . A .
H10 H 0.4821 0.0542 0.1836 0.022 Uiso 1 1 calc R . .
C19 C -0.1255(6) 0.1978(9) -0.4336(10) 0.020(2) Uani 1 1 d . A .
H19 H -0.1243 0.2654 -0.3911 0.024 Uiso 1 1 calc R . .
C4 C 0.3105(6) 0.3311(9) 0.3663(10) 0.023(2) Uani 1 1 d . A .
H4 H 0.3167 0.3328 0.4648 0.028 Uiso 1 1 calc R . .
C8 C 0.3037(5) 0.0191(8) 0.1899(9) 0.0142(19) Uani 1 1 d . A .
C3 C 0.2549(5) 0.2792(7) 0.2770(9) 0.0140(19) Uani 1 1 d . A .
C23 C -0.0833(6) 0.0154(9) -0.4291(10) 0.020(2) Uani 1 1 d . A .
H23 H -0.0543 -0.0413 -0.3835 0.024 Uiso 1 1 calc R . .
C9 C 0.3734(5) 0.0755(8) 0.2445(9) 0.0149(19) Uani 1 1 d . . .
H9 H 0.3806 0.1286 0.3143 0.018 Uiso 1 1 calc R A .
C16 C 0.4740(7) -0.1439(9) 0.4330(13) 0.028(3) Uani 1 1 d . A .
H16 H 0.5246 -0.1679 0.4549 0.034 Uiso 1 1 calc R B 7
C13 C 0.3738(6) -0.2492(9) 0.3085(11) 0.022(2) Uani 1 1 d . A .
H13 H 0.3812 -0.3185 0.2763 0.026 Uiso 1 1 calc R C 5

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
C1 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C1A 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C6 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C6A 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C14 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C14A 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C15 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C15A 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C17 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
C17A 0.022(2) 0.012(2) 0.028(2) 0.0084(18) 0.0090(19) 0.0026(18)
Hg1 0.0148(3) 0.0198(3) 0.0172(2) 0.00169(13) 0.00005(16) -0.00244(13)
Fe1 0.0137(7) 0.0101(7) 0.0150(6) 0.0019(5) 0.0017(5) 0.0013(5)
S1 0.0160(11) 0.0137(13) 0.0206(11) -0.0045(9) -0.0007(9) 0.0030(9)
S2 0.0180(12) 0.0126(13) 0.0185(10) -0.0014(9) 0.0014(9) 0.0002(9)
O1 0.021(4) 0.027(5) 0.011(3) -0.004(3) 0.007(3) -0.009(3)
C11 0.026(5) 0.023(6) 0.012(4) 0.004(4) 0.008(4) 0.007(4)
C21 0.024(5) 0.026(6) 0.013(4) -0.004(4) 0.003(4) -0.004(4)
N1 0.014(4) 0.019(5) 0.013(3) -0.004(3) 0.003(3) -0.004(3)
C2 0.013(4) 0.008(5) 0.021(4) -0.008(4) 0.004(3) 0.000(3)
C12 0.019(5) 0.008(5) 0.014(4) 0.000(3) 0.003(3) 0.000(4)
C22 0.024(6) 0.011(5) 0.037(6) -0.003(4) 0.007(5) -0.004(4)
C7 0.010(4) 0.023(6) 0.017(4) 0.000(4) 0.003(3) -0.004(4)
C20 0.020(5) 0.020(6) 0.018(4) 0.008(4) 0.003(4) -0.001(4)
C5 0.026(6) 0.028(6) 0.020(5) -0.012(4) 0.012(4) -0.012(5)
C18 0.004(4) 0.024(6) 0.018(4) 0.004(4) 0.002(3) -0.003(4)
C10 0.016(5) 0.021(6) 0.019(4) 0.007(4) 0.006(4) -0.001(4)
C19 0.016(5) 0.022(6) 0.020(4) 0.000(4) -0.003(4) -0.005(4)
C4 0.033(6) 0.021(6) 0.015(4) -0.007(4) 0.001(4) -0.012(5)
C8 0.023(5) 0.010(5) 0.011(4) 0.005(3) 0.008(4) -0.002(4)
C3 0.022(5) 0.006(5) 0.015(4) -0.003(3) 0.004(4) 0.006(4)
C23 0.020(5) 0.027(6) 0.017(4) 0.010(4) 0.014(4) 0.007(4)
C9 0.023(5) 0.008(5) 0.013(4) 0.001(3) 0.002(4) 0.002(4)
C16 0.020(6) 0.026(7) 0.035(6) 0.014(5) -0.001(5) 0.015(4)
C13 0.029(6) 0.013(5) 0.024(5) 0.000(4) 0.005(4) -0.005(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.320(13) . ?
C1 S2 1.704(11) . ?
C1 S1 1.760(11) . ?
C6 C5 1.344(15) . ?
C6 O1 1.393(12) . ?
C6 H6 0.9300 . ?
C14 C13 1.418(14) . ?
C14 Fe1 2.055(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.426(15) . ?
C15 Fe1 2.045(10) . ?
C15 H15 0.9300 . ?
C17 C16 1.405(16) . ?
C17 C13 1.465(14) . ?
C17 Fe1 2.039(10) . ?
C17 H17 0.9300 . ?
Hg1 C18 2.074(10) . ?
Hg1 S1 2.398(2) . ?
Hg1 S2 2.981(3) . ?
Fe1 C10 2.036(10) . ?
Fe1 C13 2.044(11) . ?
Fe1 C12 2.044(9) . ?
Fe1 C8 2.052(10) . ?
Fe1 C16 2.053(11) . ?
Fe1 C11 2.056(9) . ?
O1 C3 1.384(10) . ?
C11 C10 1.410(15) . ?
C11 C12 1.428(13) . ?
C11 H11 0.9300 . ?
C21 C22 1.386(15) . ?
C21 C20 1.388(16) . ?
C21 H21 0.9300 . ?
N1 C7 1.467(13) . ?
N1 C2 1.488(12) . ?
C2 C3 1.479(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 C8 1.424(12) . ?
C12 H12 0.9300 . ?
C22 C23 1.405(14) . ?
C22 H22 0.9300 . ?
C7 C8 1.514(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 C19 1.393(13) . ?
C20 H20 0.9300 . ?
C5 C4 1.435(14) . ?
C5 H5 0.9300 . ?
C18 C23 1.385(15) . ?
C18 C19 1.391(15) . ?
C10 C9 1.451(12) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C4 C3 1.342(14) . ?
C4 H4 0.9300 . ?
C8 C9 1.430(13) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 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
N1 C1 S2 123.4(8) . . ?
N1 C1 S1 118.1(8) . . ?
S2 C1 S1 118.6(6) . . ?
C5 C6 O1 110.4(9) . . ?
C5 C6 H6 124.8 . . ?
O1 C6 H6 124.8 . . ?
C13 C14 Fe1 69.4(6) . . ?
C13 C14 H14 145.3 . . ?
Fe1 C14 H14 145.3 . . ?
C16 C15 Fe1 69.9(6) . . ?
C16 C15 H15 145.0 . . ?
Fe1 C15 H15 145.0 . . ?
C16 C17 C13 109.2(9) . . ?
C16 C17 Fe1 70.4(6) . . ?
C13 C17 Fe1 69.2(6) . . ?
C16 C17 H17 125.4 . . ?
C13 C17 H17 125.4 . . ?
Fe1 C17 H17 126.6 . . ?
C18 Hg1 S1 166.3(3) . . ?
C18 Hg1 S2 124.3(3) . . ?
S1 Hg1 S2 66.20(8) . . ?
C10 Fe1 C17 117.4(4) . . ?
C10 Fe1 C13 150.3(4) . . ?
C17 Fe1 C13 42.1(4) . . ?
C10 Fe1 C12 68.6(4) . . ?
C17 Fe1 C12 127.0(4) . . ?
C13 Fe1 C12 105.0(4) . . ?
C10 Fe1 C15 130.1(4) . . ?
C17 Fe1 C15 68.0(4) . . ?
C13 Fe1 C15 69.1(4) . . ?
C12 Fe1 C15 151.7(4) . . ?
C10 Fe1 C8 68.7(4) . . ?
C17 Fe1 C8 165.4(4) . . ?
C13 Fe1 C8 126.2(4) . . ?
C12 Fe1 C8 40.7(3) . . ?
C15 Fe1 C8 119.4(4) . . ?
C10 Fe1 C16 108.8(4) . . ?
C17 Fe1 C16 40.2(4) . . ?
C13 Fe1 C16 69.7(4) . . ?
C12 Fe1 C16 165.2(4) . . ?
C15 Fe1 C16 40.7(4) . . ?
C8 Fe1 C16 153.3(4) . . ?
C10 Fe1 C14 168.5(4) . . ?
C17 Fe1 C14 68.5(4) . . ?
C13 Fe1 C14 40.5(4) . . ?
C12 Fe1 C14 116.7(4) . . ?
C15 Fe1 C14 41.0(4) . . ?
C8 Fe1 C14 108.1(4) . . ?
C16 Fe1 C14 68.8(4) . . ?
C10 Fe1 C11 40.3(4) . . ?
C17 Fe1 C11 107.2(4) . . ?
C13 Fe1 C11 116.0(4) . . ?
C12 Fe1 C11 40.8(4) . . ?
C15 Fe1 C11 167.1(4) . . ?
C8 Fe1 C11 68.2(4) . . ?
C16 Fe1 C11 128.1(4) . . ?
C14 Fe1 C11 150.0(4) . . ?
C1 S1 Hg1 96.5(4) . . ?
C1 S2 Hg1 78.7(4) . . ?
C3 O1 C6 106.1(8) . . ?
C10 C11 C12 108.3(8) . . ?
C10 C11 Fe1 69.1(5) . . ?
C12 C11 Fe1 69.2(5) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
Fe1 C11 H11 127.5 . . ?
C22 C21 C20 119.2(10) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C1 N1 C7 122.4(9) . . ?
C1 N1 C2 122.5(9) . . ?
C7 N1 C2 114.9(8) . . ?
C3 C2 N1 112.7(7) . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C8 C12 C11 107.8(8) . . ?
C8 C12 Fe1 70.0(5) . . ?
C11 C12 Fe1 70.1(5) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 125.5 . . ?
C21 C22 C23 120.1(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N1 C7 C8 117.0(8) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C21 C20 C19 120.0(10) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C6 C5 C4 106.1(9) . . ?
C6 C5 H5 127.0 . . ?
C4 C5 H5 127.0 . . ?
C23 C18 C19 117.8(9) . . ?
C23 C18 Hg1 121.8(7) . . ?
C19 C18 Hg1 120.1(8) . . ?
C11 C10 C9 108.6(8) . . ?
C11 C10 Fe1 70.6(6) . . ?
C9 C10 Fe1 70.0(5) . . ?
C11 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 125.2 . . ?
C18 C19 C20 121.6(10) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C3 C4 C5 107.9(9) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
C12 C8 C9 108.9(8) . . ?
C12 C8 C7 125.2(9) . . ?
C9 C8 C7 125.3(8) . . ?
C12 C8 Fe1 69.4(5) . . ?
C9 C8 Fe1 69.8(6) . . ?
C7 C8 Fe1 119.9(6) . . ?
C4 C3 O1 109.6(8) . . ?
C4 C3 C2 134.5(9) . . ?
O1 C3 C2 115.9(8) . . ?
C18 C23 C22 121.1(9) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C8 C9 C10 106.4(8) . . ?
C8 C9 Fe1 69.4(6) . . ?
C10 C9 Fe1 68.4(5) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
Fe1 C9 H9 126.8 . . ?
C17 C16 C15 107.6(10) . . ?
C17 C16 Fe1 69.4(6) . . ?
C15 C16 Fe1 69.3(6) . . ?
C17 C16 H16 91.7 . . ?
C15 C16 H16 145.3 . . ?
Fe1 C16 H16 145.3 . . ?
C14 C13 C17 106.0(9) . . ?
C14 C13 Fe1 70.2(6) . . ?
C17 C13 Fe1 68.8(6) . . ?
C14 C13 H13 144.9 . . ?
C17 C13 H13 93.0 . . ?
Fe1 C13 H13 144.9 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.595
_refine_diff_density_min         -3.934
_refine_diff_density_rms         0.431