# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_email       'MORSALI A@YAHOO.COM'
loop_
_publ_author_name
A.Morsali
G.Mahmoudi

data_07mz202m
_database_code_depnum_ccdc_archive 'CCDC 668311'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H4 Hg N4 S2'
_chemical_formula_weight         396.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   11.8123(11)
_cell_length_b                   8.1954(8)
_cell_length_c                   10.9733(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.975(2)
_cell_angle_gamma                90.00
_cell_volume                     938.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2756
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    16.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4678
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1166
_reflns_number_gt                1097
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1166
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5576(5) 1.0052(6) 0.8673(5) 0.0137(10) Uani 1 1 d . . .
H1 H 0.5989 0.9488 0.9528 0.016 Uiso 1 1 calc R . .
C2 C 0.5587(5) 1.1732(7) 0.8679(6) 0.0191(11) Uani 1 1 d . . .
H2 H 0.6017 1.2298 0.9532 0.023 Uiso 1 1 calc R . .
C3 C 0.3437(5) 0.4544(6) 0.8871(5) 0.0135(10) Uani 1 1 d . . .
Hg1 Hg 0.5000 0.60814(3) 0.7500 0.01373(10) Uani 1 2 d S . .
N1 N 0.5000 0.9179(7) 0.7500 0.0151(13) Uani 1 2 d S . .
N2 N 0.5000 1.2581(9) 0.7500 0.0195(14) Uani 1 2 d S . .
N3 N 0.3719(4) 0.3645(5) 0.9785(5) 0.0156(9) Uani 1 1 d . . .
S1 S 0.29667(12) 0.58537(16) 0.75554(14) 0.0163(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.015(3) 0.012(2) 0.015(2) 0.0011(19) 0.007(2) 0.0006(19)
C2 0.015(3) 0.023(3) 0.021(3) -0.007(2) 0.010(2) -0.004(2)
C3 0.012(2) 0.014(2) 0.016(3) -0.004(2) 0.008(2) -0.002(2)
Hg1 0.01568(16) 0.01255(15) 0.01469(16) 0.000 0.00856(12) 0.000
N1 0.017(3) 0.009(3) 0.022(3) 0.000 0.011(3) 0.000
N2 0.011(3) 0.027(4) 0.021(3) 0.000 0.008(3) 0.000
N3 0.012(2) 0.023(2) 0.012(2) -0.0007(17) 0.0061(18) -0.0025(17)
S1 0.0115(6) 0.0197(7) 0.0172(6) 0.0069(5) 0.0063(5) 0.0028(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
C1 N1 1.345(6) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 N2 1.341(7) . ?
C2 H2 0.9500 . ?
C3 N3 1.161(7) . ?
C3 S1 1.671(5) . ?
Hg1 S1 2.4379(13) 2_656 ?
Hg1 S1 2.4380(13) . ?
Hg1 N1 2.538(6) . ?
Hg1 N3 2.643(4) 5_667 ?
Hg1 N3 2.643(4) 6_565 ?
N1 C1 1.345(6) 2_656 ?
N2 C2 1.341(7) 2_656 ?
N3 Hg1 2.643(4) 5_667 ?

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 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C2 C1 120.9(5) . . ?
N2 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N3 C3 S1 177.3(5) . . ?
S1 Hg1 S1 171.22(6) 2_656 . ?
S1 Hg1 N1 94.39(3) 2_656 . ?
S1 Hg1 N1 94.39(3) . . ?
S1 Hg1 N3 89.13(10) 2_656 5_667 ?
S1 Hg1 N3 91.62(10) . 5_667 ?
N1 Hg1 N3 85.13(10) . 5_667 ?
S1 Hg1 N3 91.62(10) 2_656 6_565 ?
S1 Hg1 N3 89.13(10) . 6_565 ?
N1 Hg1 N3 85.13(10) . 6_565 ?
N3 Hg1 N3 170.26(19) 5_667 6_565 ?
C1 N1 C1 115.7(6) 2_656 . ?
C1 N1 Hg1 122.1(3) 2_656 . ?
C1 N1 Hg1 122.1(3) . . ?
C2 N2 C2 117.5(7) 2_656 . ?
C3 N3 Hg1 134.5(4) . 5_667 ?
C3 S1 Hg1 97.95(18) . . ?

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
N1 C1 C2 N2 1.0(7) . . . . ?
C2 C1 N1 C1 -0.5(3) . . . 2_656 ?
C2 C1 N1 Hg1 179.5(3) . . . . ?
S1 Hg1 N1 C1 92.6(2) 2_656 . . 2_656 ?
S1 Hg1 N1 C1 -87.4(2) . . . 2_656 ?
N3 Hg1 N1 C1 -178.7(3) 5_667 . . 2_656 ?
N3 Hg1 N1 C1 1.3(3) 6_565 . . 2_656 ?
S1 Hg1 N1 C1 -87.4(2) 2_656 . . . ?
S1 Hg1 N1 C1 92.6(2) . . . . ?
N3 Hg1 N1 C1 1.3(3) 5_667 . . . ?
N3 Hg1 N1 C1 -178.7(3) 6_565 . . . ?
C1 C2 N2 C2 -0.5(3) . . . 2_656 ?
N1 Hg1 S1 C3 -129.78(18) . . . . ?
N3 Hg1 S1 C3 -44.5(2) 5_667 . . . ?
N3 Hg1 S1 C3 145.2(2) 6_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.238

# Attachment '338-G_07mz188m.cif'

data_07mz188m
_database_code_depnum_ccdc_archive 'CCDC 668312'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C4 H4 Hg2 I4 N2)'
_chemical_formula_sum            'C2 H2 Hg I2 N'
_chemical_formula_weight         494.44

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'
I I -0.4742 1.8119 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.0171(12)
_cell_length_b                   7.0163(12)
_cell_length_c                   8.3634(14)
_cell_angle_alpha                109.362(4)
_cell_angle_beta                 96.040(4)
_cell_angle_gamma                112.625(3)
_cell_volume                     345.53(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4860
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.609

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414.0
_exptl_absorpt_coefficient_mu    31.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_process_details   'TWINABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
The crystal under investigation was found to be non-merohedrally
twinned. The orientation matrices for the two components were
identified using the program Cell_Now, and the two components
were integrated using Saint, resulting in a total of 7573
reflections. 3469 reflections (1795 unique ones) involved
component 1 only (mean I/sigma = 19.4), 3394 reflections
(1762 unique ones) involved component 2 only (mean I/sigma =
8.1), and 710 reflections (411 unique ones) involved both
components (mean I/sigma = 26.3). The exact twin matrix identified
by the integration program was found to be 1.00079 0.00027 0.00113,
-0.77007 -1.00132 -0.00267, -0.24949 0.00456 -0.99774.

The data were corrected for absorption using twinabs, and
the structure was solved using direct methods with only the
non-overlapping reflections of component 1. The structure was
refined using the hklf 5 routine with all reflections of component
1 (including the overlapping ones) below a d-spacing threshold of
0.75, resulting in a BASF value of 0.127(4).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7573
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1824
_reflns_number_gt                1787
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1068P)²+3.0279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1824
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1333
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3410(18) 0.829(2) 1.0086(16) 0.015(2) Uani 1 1 d . . .
H1 H 0.2274 0.7085 1.0193 0.018 Uiso 1 1 calc R . .
C2 C 0.4402(17) 1.039(2) 1.1489(16) 0.015(2) Uani 1 1 d . . .
H2 H 0.3923 1.0604 1.2527 0.018 Uiso 1 1 calc R . .
Hg1 Hg 0.22489(7) 0.40615(7) 0.61288(6) 0.0140(2) Uani 1 1 d . . .
I1 I 0.25709(11) 0.54110(14) 0.35328(10) 0.0140(2) Uani 1 1 d . . .
I2 I 0.13643(11) 0.15865(13) 0.79441(10) 0.0144(2) Uani 1 1 d . . .
N1 N 0.4001(15) 0.7909(16) 0.8601(13) 0.0110(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.013(5) 0.015(6) 0.010(5) -0.001(4) 0.002(4) 0.004(4)
C2 0.008(5) 0.015(6) 0.012(5) -0.001(4) 0.000(4) 0.002(4)
Hg1 0.0180(3) 0.0112(3) 0.0088(3) 0.0016(2) 0.00413(19) 0.0045(2)
I1 0.0133(4) 0.0183(4) 0.0105(4) 0.0059(3) 0.0039(3) 0.0070(3)
I2 0.0144(4) 0.0142(4) 0.0140(4) 0.0057(3) 0.0045(3) 0.0058(3)
N1 0.015(4) 0.010(4) 0.009(4) 0.003(4) 0.004(4) 0.007(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 1.327(15) . ?
C1 C2 1.388(17) . ?
C1 H1 0.9500 . ?
C2 N1 1.317(16) 2_677 ?
C2 H2 0.9500 . ?
Hg1 N1 2.507(10) . ?
Hg1 I2 2.6121(9) . ?
Hg1 I1 2.6388(8) . ?
N1 C2 1.317(16) 2_677 ?

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 C2 121.9(12) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N1 C2 C1 120.8(12) 2_677 . ?
N1 C2 H2 119.6 2_677 . ?
C1 C2 H2 119.6 . . ?
N1 Hg1 I2 99.5(2) . . ?
N1 Hg1 I1 97.1(2) . . ?
I2 Hg1 I1 163.48(3) . . ?
C2 N1 C1 117.3(10) 2_677 . ?
C2 N1 Hg1 121.6(8) 2_677 . ?
C1 N1 Hg1 121.1(8) . . ?

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
N1 C1 C2 N1 -0.8(19) . . . 2_677 ?
C2 C1 N1 C2 0.8(19) . . . 2_677 ?
C2 C1 N1 Hg1 178.1(8) . . . . ?
I2 Hg1 N1 C2 145.5(8) . . . 2_677 ?
I1 Hg1 N1 C2 -35.2(8) . . . 2_677 ?
I2 Hg1 N1 C1 -31.7(9) . . . . ?
I1 Hg1 N1 C1 147.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.509
_refine_diff_density_min         -6.006
_refine_diff_density_rms         0.693

# start Validation Reply Form
_vrf_REFLT03_07mz188m            
;
PROBLEM: Reflection count > 5% excess reflns - sys abs data present?
RESPONSE: The crystal under investigation was non-merohedrally twinned
(see _exptl_special_details for details). The data were integrated
using TWINSAINT, equivalent reflections were merged in TWINABS, and
all reflections having at least one contribution from the major
component had been used for the hklf 5 refinement. Due to "twin pairing
errors" (equivalent reflections being counted as overlapping for one
reflection, but as not overlaped for an eqivalent one) the merging in
TWINABS is incomplete, thus resulting in too many independent
reflections.
;
_vrf_PLAT021_07mz188m            
;
PROBLEM: Ratio Unique / Expected Reflections too High ... 1.06
RESPONSE: The crystal under investigation was non-merohedrally twinned
(see _exptl_special_details for details). The data were integrated
using TWINSAINT, equivalent reflections were merged in TWINABS, and
all reflections having at least one contribution from the major
component had been used for the hklf 5 refinement. Due to "twin pairing
errors" (equivalent reflections being counted as overlapping for one
reflection, but as not overlaped for an eqivalent one) the merging in
TWINABS is incomplete, thus resulting in too many independent
reflections.
;
# end Validation Reply Form
# Attachment '340-G_07mz192m.cif'

data_07mz192m
_database_code_depnum_ccdc_archive 'CCDC 668313'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Br2 Hg N2'
_chemical_formula_weight         440.48

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   12.321(6)
_cell_length_b                   7.735(4)
_cell_length_c                   3.9036(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.497(11)
_cell_angle_gamma                90.00
_cell_volume                     370.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1508
_cell_measurement_theta_min      3.1135
_cell_measurement_theta_max      30.508

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    31.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.151
_exptl_absorpt_process_details   'TWINABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
The crystal under investigation was found to be non-merohedrally
twinned. The orientation matrices for the two components were
identified using the program Cell_Now, and the two components
were integrated using Saint, resulting in a total of 3081
reflections. 1486 reflections (575 unique ones) involved
component 1 only (mean I/sigma = 10.9), 1514 reflections
(573 unique ones) involved component 2 only (mean I/sigma =
4.7), and 81 reflections (42 unique ones) involved both
components (mean I/sigma = 12.9). The exact twin matrix identified
by the integration program was found to be -1.00378 0.01756 -0.41126,
0.00691 1.00032 0.00683, 0.04181 0.00047 -0.97764.

The data were corrected for absorption using twinabs, and
the structure was solved using direct methods with only the
non-overlapping reflections of component 1. The structure was
refined using the hklf 5 routine with all reflections of component
1 (including the overlapping ones) below a d-spacing threshold of
0.75, resulting in a BASF value of 0.197(9).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3081
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         28.25
_reflns_number_total             511
_reflns_number_gt                471
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         511
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Hg1 Hg 0.5000 1.0000 0.5000 0.0162(2) Uani 1 4 d S . .
Br1 Br 0.33987(8) 1.0000 0.9894(3) 0.0155(3) Uani 1 2 d S . .
N1 N 0.5000 0.6799(12) 0.5000 0.0145(19) Uani 1 2 d S . .
C1 C 0.5877(6) 0.5906(10) 0.426(2) 0.0165(16) Uani 1 1 d . . .
H1 H 0.6510 0.6509 0.3725 0.020 Uiso 1 1 calc R . .

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
Hg1 0.0221(4) 0.0145(3) 0.0122(3) 0.000 0.0027(2) 0.000
Br1 0.0160(6) 0.0170(6) 0.0136(6) 0.000 0.0028(4) 0.000
N1 0.018(5) 0.014(5) 0.012(4) 0.000 0.002(3) 0.000
C1 0.016(4) 0.016(4) 0.018(4) -0.001(3) 0.003(3) -0.006(3)

_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
Hg1 N1 2.476(10) 5_676 ?
Hg1 N1 2.476(10) . ?
Hg1 Br1 2.6668(14) 1_554 ?
Hg1 Br1 2.6669(14) 5_677 ?
Hg1 Br1 2.8748(14) . ?
Hg1 Br1 2.8748(14) 5_676 ?
Br1 Hg1 2.6669(14) 1_556 ?
N1 C1 1.337(9) 2_656 ?
N1 C1 1.337(9) . ?
C1 C1 1.401(16) 6_565 ?
C1 H1 0.9500 . ?

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 Hg1 N1 180.0 5_676 . ?
N1 Hg1 Br1 90.0 5_676 1_554 ?
N1 Hg1 Br1 90.0 . 1_554 ?
N1 Hg1 Br1 90.0 5_676 5_677 ?
N1 Hg1 Br1 90.0 . 5_677 ?
Br1 Hg1 Br1 180.0 1_554 5_677 ?
N1 Hg1 Br1 90.0 5_676 . ?
N1 Hg1 Br1 90.0 . . ?
Br1 Hg1 Br1 89.48(5) 1_554 . ?
Br1 Hg1 Br1 90.52(5) 5_677 . ?
N1 Hg1 Br1 90.00 5_676 5_676 ?
N1 Hg1 Br1 90.0 . 5_676 ?
Br1 Hg1 Br1 90.52(5) 1_554 5_676 ?
Br1 Hg1 Br1 89.48(5) 5_677 5_676 ?
Br1 Hg1 Br1 180.0 . 5_676 ?
Hg1 Br1 Hg1 89.48(5) 1_556 . ?
C1 N1 C1 117.8(10) 2_656 . ?
C1 N1 Hg1 121.1(5) 2_656 . ?
C1 N1 Hg1 121.1(5) . . ?
N1 C1 C1 121.1(5) . 6_565 ?
N1 C1 H1 119.4 . . ?
C1 C1 H1 119.4 6_565 . ?

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
N1 Hg1 Br1 Hg1 -90.0 5_676 . . 1_556 ?
N1 Hg1 Br1 Hg1 90.0 . . . 1_556 ?
Br1 Hg1 Br1 Hg1 180.0 1_554 . . 1_556 ?
Br1 Hg1 Br1 Hg1 0.0 5_677 . . 1_556 ?
Br1 Hg1 N1 C1 -62.6(4) 1_554 . . 2_656 ?
Br1 Hg1 N1 C1 117.4(4) 5_677 . . 2_656 ?
Br1 Hg1 N1 C1 26.9(4) . . . 2_656 ?
Br1 Hg1 N1 C1 -153.1(4) 5_676 . . 2_656 ?
Br1 Hg1 N1 C1 117.4(4) 1_554 . . . ?
Br1 Hg1 N1 C1 -62.6(4) 5_677 . . . ?
Br1 Hg1 N1 C1 -153.1(4) . . . . ?
Br1 Hg1 N1 C1 26.9(4) 5_676 . . . ?
C1 N1 C1 C1 0.0 2_656 . . 6_565 ?
Hg1 N1 C1 C1 180.0 . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.602
_refine_diff_density_min         -2.897
_refine_diff_density_rms         0.398

# start Validation Reply Form
_vrf_PLAT021_07mz192m            
;
PROBLEM: Ratio Unique / Expected Reflections too High ... 1.02
RESPONSE: The crystal under investigation was non-merohedrally twinned
(see _exptl_special_details for details). The data were integrated
using TWINSAINT, equivalent reflections were merged in TWINABS, and
all reflections having at least one contribution from the major
component had been used for the hklf 5 refinement. Due to "twin pairing
errors" (equivalent reflections being counted as overlapping for one
reflection, but as not overlaped for an eqivalent one) the merging in
TWINABS is incomplete, thus resulting in too many independent
reflections.
;
# end Validation Reply Form
# Attachment '346-G_07mz288m.cif'

data_07mz288m
_database_code_depnum_ccdc_archive 'CCDC 668314'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H4 Br2 Hg N'
_chemical_formula_weight         414.46

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.052(3)
_cell_length_b                   9.002(7)
_cell_length_c                   9.734(8)
_cell_angle_alpha                98.723(13)
_cell_angle_beta                 100.464(13)
_cell_angle_gamma                99.231(14)
_cell_volume                     338.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2204
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_exptl_absorpt_coefficient_mu    34.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_T_max  0.179
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3157
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1641
_reflns_number_gt                1341
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1095P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1641
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Br2 Br 0.5730(4) 0.77946(17) 0.48797(15) 0.0191(3) Uani 1 1 d . . .
Br3 Br -0.2495(4) 0.97808(17) 0.16632(15) 0.0189(3) Uani 1 1 d . . .
C1 C -0.055(4) 0.4721(16) 0.1281(15) 0.016(3) Uani 1 1 d . . .
C2 C -0.075(4) 0.3551(17) 0.0133(15) 0.019(3) Uani 1 1 d . . .
H2 H -0.1237 0.2519 0.0260 0.023 Uiso 1 1 calc R . .
C4 C -0.113(5) 0.4380(18) 0.2705(17) 0.029(4) Uani 1 1 d . . .
H4A H 0.0895 0.4871 0.3447 0.043 Uiso 1 1 calc R . .
H4B H -0.1528 0.3270 0.2666 0.043 Uiso 1 1 calc R . .
H4C H -0.3124 0.4778 0.2923 0.043 Uiso 1 1 calc R . .
Hg1 Hg 0.15503(14) 0.85752(6) 0.31022(5) 0.0195(2) Uani 1 1 d . . .
N1 N 0.027(3) 0.6176(14) 0.1145(14) 0.022(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br2 0.0231(7) 0.0230(7) 0.0125(7) 0.0045(5) 0.0002(5) 0.0112(6)
Br3 0.0205(7) 0.0216(7) 0.0157(7) 0.0062(6) -0.0003(5) 0.0095(5)
C1 0.022(7) 0.016(6) 0.014(7) 0.008(5) 0.013(5) 0.004(5)
C2 0.035(8) 0.014(6) 0.011(6) 0.007(5) 0.002(6) 0.012(6)
C4 0.043(10) 0.021(8) 0.021(8) 0.003(6) 0.004(7) 0.008(7)
Hg1 0.0227(3) 0.0223(3) 0.0129(3) 0.0009(2) -0.0019(2) 0.0112(2)
N1 0.029(7) 0.014(6) 0.020(6) -0.004(5) -0.004(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
Br2 Hg1 2.4581(19) . ?
Br3 Hg1 2.4546(19) . ?
Br3 Hg1 3.132(2) 1_455 ?
C1 N1 1.330(18) . ?
C1 C2 1.396(19) . ?
C1 C4 1.52(2) . ?
C2 N1 1.346(19) 2_565 ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Hg1 N1 2.568(12) . ?
Hg1 Br3 3.132(2) 1_655 ?
N1 C2 1.346(19) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Hg1 Br3 Hg1 92.18(7) . 1_455 ?
N1 C1 C2 119.7(12) . . ?
N1 C1 C4 118.7(13) . . ?
C2 C1 C4 121.6(13) . . ?
N1 C2 C1 122.8(13) 2_565 . ?
N1 C2 H2 118.6 2_565 . ?
C1 C2 H2 118.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Br3 Hg1 Br2 169.39(5) . . ?
Br3 Hg1 N1 91.3(3) . . ?
Br2 Hg1 N1 99.3(3) . . ?
Br3 Hg1 Br3 92.18(7) . 1_655 ?
Br2 Hg1 Br3 89.14(7) . 1_655 ?
N1 Hg1 Br3 86.0(3) . 1_655 ?
C1 N1 C2 117.5(12) . 2_565 ?
C1 N1 Hg1 127.7(10) . . ?
C2 N1 Hg1 114.6(9) 2_565 . ?

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
N1 C1 C2 N1 -3(3) . . . 2_565 ?
C4 C1 C2 N1 179.5(15) . . . 2_565 ?
Hg1 Br3 Hg1 Br2 -83.0(3) 1_455 . . . ?
Hg1 Br3 Hg1 N1 93.9(3) 1_455 . . . ?
Hg1 Br3 Hg1 Br3 179.999(1) 1_455 . . 1_655 ?
C2 C1 N1 C2 2(2) . . . 2_565 ?
C4 C1 N1 C2 -179.6(15) . . . 2_565 ?
C2 C1 N1 Hg1 -172.0(11) . . . . ?
C4 C1 N1 Hg1 6(2) . . . . ?
Br3 Hg1 N1 C1 -129.6(12) . . . . ?
Br2 Hg1 N1 C1 49.8(13) . . . . ?
Br3 Hg1 N1 C1 138.3(12) 1_655 . . . ?
Br3 Hg1 N1 C2 55.7(11) . . . 2_565 ?
Br2 Hg1 N1 C2 -124.8(10) . . . 2_565 ?
Br3 Hg1 N1 C2 -36.4(10) 1_655 . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         7.064
_refine_diff_density_min         -4.531
_refine_diff_density_rms         0.620

# Attachment '347-G_07mz286m.cif'

data_07mz286m
_database_code_depnum_ccdc_archive 'CCDC 668315'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H4 Hg N3 S2'
_chemical_formula_weight         370.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   15.295(3)
_cell_length_b                   11.035(2)
_cell_length_c                   11.151(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.250(3)
_cell_angle_gamma                90.00
_cell_volume                     1702.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4768
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.57

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    18.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8198
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         28.27
_reflns_number_total             2116
_reflns_number_gt                1707
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1177P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2116
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.23761(3) 0.41239(3) 0.09874(3) 0.0224(2) Uani 1 1 d . . .
S1 S 0.1164(2) 0.3387(2) -0.1082(3) 0.0235(6) Uani 1 1 d . . .
N3 N 0.2370(7) 0.6343(7) 0.0373(8) 0.0208(18) Uani 1 1 d . . .
C5 C 0.0617(9) 0.6669(9) -0.0485(11) 0.027(2) Uani 1 1 d . . .
H5A H 0.0452 0.5958 -0.1067 0.040 Uiso 1 1 calc R . .
H5B H 0.0151 0.7319 -0.0916 0.040 Uiso 1 1 calc R . .
H5C H 0.0596 0.6453 0.0355 0.040 Uiso 1 1 calc R . .
C3 C 0.3252(9) 0.6753(9) 0.0605(11) 0.027(2) Uani 1 1 d . . .
H3 H 0.3795 0.6240 0.1043 0.033 Uiso 1 1 calc R . .
C4 C 0.1603(9) 0.7088(9) -0.0224(10) 0.024(2) Uani 1 1 d . . .
S2 S 0.3893(2) 0.4146(2) 0.2919(3) 0.0253(6) Uani 1 1 d . . .
C1 C 0.1332(8) 0.4462(10) -0.2038(10) 0.022(2) Uani 1 1 d . . .
C2 C 0.3714(8) 0.5377(10) 0.3686(10) 0.025(2) Uani 1 1 d . . .
N1 N 0.1415(7) 0.5177(8) -0.2748(9) 0.028(2) Uani 1 1 d . . .
N2 N 0.3643(9) 0.6216(11) 0.4253(12) 0.042(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0362(3) 0.0231(3) 0.0104(3) -0.00017(12) 0.0122(2) -0.00133(15)
S1 0.0375(16) 0.0236(11) 0.0112(11) -0.0006(9) 0.0123(11) -0.0023(11)
N3 0.038(5) 0.019(4) 0.009(4) -0.002(3) 0.014(4) -0.003(4)
C5 0.041(7) 0.025(5) 0.015(5) 0.003(4) 0.014(5) -0.003(5)
C3 0.046(7) 0.022(5) 0.020(5) 0.006(4) 0.019(5) 0.006(5)
C4 0.041(7) 0.023(5) 0.010(4) 0.001(4) 0.014(5) 0.000(4)
S2 0.0336(16) 0.0294(14) 0.0134(13) -0.0001(9) 0.0103(12) 0.0027(10)
C1 0.029(6) 0.030(5) 0.011(4) -0.001(4) 0.012(4) -0.005(4)
C2 0.026(6) 0.034(5) 0.011(4) -0.003(4) 0.004(4) 0.002(5)
N1 0.037(6) 0.034(5) 0.015(4) 0.002(4) 0.012(4) 0.007(4)
N2 0.043(7) 0.048(6) 0.035(6) -0.013(5) 0.016(6) -0.001(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
Hg1 S2 2.400(3) . ?
Hg1 S1 2.403(3) . ?
Hg1 N3 2.542(8) . ?
Hg1 N1 2.552(10) 6_566 ?
S1 C1 1.686(10) . ?
N3 C3 1.339(15) . ?
N3 C4 1.353(14) . ?
C5 C4 1.483(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 C4 1.394(13) 7_565 ?
C3 H3 0.9500 . ?
C4 C3 1.394(13) 7_565 ?
S2 C2 1.689(11) . ?
C1 N1 1.163(14) . ?
C2 N2 1.152(16) . ?
N1 Hg1 2.552(10) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Hg1 S1 156.90(9) . . ?
S2 Hg1 N3 97.1(2) . . ?
S1 Hg1 N3 98.9(2) . . ?
S2 Hg1 N1 93.7(2) . 6_566 ?
S1 Hg1 N1 104.0(2) . 6_566 ?
N3 Hg1 N1 85.5(3) . 6_566 ?
C1 S1 Hg1 96.1(4) . . ?
C3 N3 C4 118.7(9) . . ?
C3 N3 Hg1 112.7(7) . . ?
C4 N3 Hg1 128.4(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C3 C4 122.0(10) . 7_565 ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 7_565 . ?
N3 C4 C3 119.3(10) . 7_565 ?
N3 C4 C5 120.2(9) . . ?
C3 C4 C5 120.5(10) 7_565 . ?
C2 S2 Hg1 99.2(4) . . ?
N1 C1 S1 176.9(10) . . ?
N2 C2 S2 176.4(11) . . ?
C1 N1 Hg1 146.9(9) . 6_565 ?

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
S2 Hg1 S1 C1 -106.9(4) . . . . ?
N3 Hg1 S1 C1 26.3(4) . . . . ?
N1 Hg1 S1 C1 113.9(4) 6_566 . . . ?
S2 Hg1 N3 C3 36.8(7) . . . . ?
S1 Hg1 N3 C3 -126.5(7) . . . . ?
N1 Hg1 N3 C3 130.0(7) 6_566 . . . ?
S2 Hg1 N3 C4 -148.4(8) . . . . ?
S1 Hg1 N3 C4 48.4(8) . . . . ?
N1 Hg1 N3 C4 -55.2(8) 6_566 . . . ?
C4 N3 C3 C4 -1.5(16) . . . 7_565 ?
Hg1 N3 C3 C4 173.9(8) . . . 7_565 ?
C3 N3 C4 C3 1.4(15) . . . 7_565 ?
Hg1 N3 C4 C3 -173.1(7) . . . 7_565 ?
C3 N3 C4 C5 -179.4(9) . . . . ?
Hg1 N3 C4 C5 6.1(13) . . . . ?
S1 Hg1 S2 C2 -177.4(4) . . . . ?
N3 Hg1 S2 C2 49.2(4) . . . . ?
N1 Hg1 S2 C2 -36.8(5) 6_566 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         8.019
_refine_diff_density_min         -5.999
_refine_diff_density_rms         0.643

# Attachment '354-G_07mz416m.cif'

data_07mz416m
_database_code_depnum_ccdc_archive 'CCDC 668316'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Br2 Hg N2'
_chemical_formula_weight         468.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.0289(8)
_cell_length_b                   10.454(2)
_cell_length_c                   12.306(2)
_cell_angle_alpha                105.738(4)
_cell_angle_beta                 94.848(4)
_cell_angle_gamma                100.308(4)
_cell_volume                     485.99(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3800
_cell_measurement_theta_min      3.0665
_cell_measurement_theta_max      30.589

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    23.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'

_exptl_special_details           
;
The crystal under investigation was found to be non-merohedrally
twinned. The orientation matrices for the two components were
identified using the program Cell_Now, and the two components
were integrated using Saint, resulting in a total of 7858
reflections. 2643 reflections (1550 unique ones) involved
component 1 only (mean I/sigma = 10.8), 2645 reflections
(1545 unique ones) involved component 2 only (mean I/sigma =
4.6), and 2570 reflections (1541 unique ones) involved both
components (mean I/sigma = 12.2). The exact twin matrix identified
by the integration program was found to be 1.00044 -0.00004 -0.00085,
-0.92730 -0.99917 0.00296, -0.53254 -0.00551 -0.99903.

The data were corrected for absorption using twinabs, and
the structure was solved using direct methods with only the
non-overlapping reflections of component 1. The structure was
refined using the hklf 5 routine with all reflections of component
1 (including the overlapping ones) below a d-spacing threshold of
0.75, resulting in a BASF value of 0.174(2).

The Rint value given is for all reflections before the cutoff at
d = 0.75 and is based on agreement between observed single and
composite intensities and those calculated from refined unique
intensities and twin fractions (TWINABS (Sheldrick, 2007)).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7858
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.28
_reflns_number_total             2342
_reflns_number_gt                2129
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1248P)²+8.3865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2342
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Br1 Br 0.2372(4) 0.67443(15) -0.03032(13) 0.0215(3) Uani 1 1 d . . .
Br2 Br 1.2237(4) 1.04411(15) 0.16433(13) 0.0214(3) Uani 1 1 d . . .
C1 C 0.592(4) 0.6258(14) 0.2367(12) 0.019(3) Uani 1 1 d . . .
H1 H 0.4404 0.5766 0.1688 0.022 Uiso 1 1 calc R . .
C2 C 0.619(4) 0.5687(15) 0.3269(12) 0.020(3) Uani 1 1 d . . .
C3 C 0.414(5) 0.4275(17) 0.3147(13) 0.030(4) Uani 1 1 d . . .
H3A H 0.5627 0.3618 0.2992 0.044 Uiso 1 1 calc R . .
H3B H 0.2275 0.4027 0.2515 0.044 Uiso 1 1 calc R . .
H3C H 0.3206 0.4267 0.3856 0.044 Uiso 1 1 calc R . .
C4 C 0.982(4) 0.8164(16) 0.3422(13) 0.021(3) Uani 1 1 d . . .
H4 H 1.1167 0.9035 0.3496 0.025 Uiso 1 1 calc R . .
C5 C 1.001(5) 0.7605(16) 0.4342(14) 0.025(3) Uani 1 1 d . . .
C6 C 1.220(4) 0.8344(16) 0.5433(14) 0.023(3) Uani 1 1 d . . .
H6A H 1.0849 0.8380 0.6061 0.035 Uiso 1 1 calc R . .
H6B H 1.3174 0.9271 0.5426 0.035 Uiso 1 1 calc R . .
H6C H 1.4048 0.7873 0.5536 0.035 Uiso 1 1 calc R . .
Hg1 Hg 0.74434(14) 0.84629(6) 0.08008(5) 0.0207(2) Uani 1 1 d . . .
N1 N 0.777(3) 0.7486(13) 0.2447(11) 0.022(3) Uani 1 1 d . . .
N2 N 0.818(4) 0.6348(14) 0.4240(10) 0.021(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0148(7) 0.0250(7) 0.0232(7) 0.0048(6) 0.0033(5) 0.0037(5)
Br2 0.0170(7) 0.0226(7) 0.0241(7) 0.0073(6) 0.0036(6) 0.0018(5)
C1 0.019(7) 0.017(6) 0.016(6) 0.000(5) -0.002(6) 0.004(6)
C2 0.018(7) 0.023(7) 0.016(6) 0.000(5) -0.003(5) 0.011(6)
C3 0.038(10) 0.026(8) 0.016(7) 0.001(6) -0.007(7) -0.002(7)
C4 0.011(6) 0.021(7) 0.023(7) 0.002(6) -0.008(5) -0.004(5)
C5 0.032(9) 0.021(7) 0.030(8) 0.010(6) 0.015(7) 0.016(7)
C6 0.014(7) 0.028(8) 0.024(7) 0.008(6) 0.001(6) -0.002(6)
Hg1 0.0142(3) 0.0250(3) 0.0227(3) 0.0086(2) 0.0027(2) 0.0014(2)
N1 0.019(6) 0.023(6) 0.025(6) 0.006(5) 0.010(5) 0.004(5)
N2 0.022(6) 0.026(6) 0.016(6) 0.009(5) 0.005(5) 0.002(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
Br1 Hg1 2.4783(16) . ?
Br1 Hg1 3.0700(16) 1_455 ?
Br2 Hg1 2.4800(16) . ?
C1 N1 1.338(19) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
C2 N2 1.320(19) . ?
C2 C3 1.52(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.336(19) . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 N2 1.35(2) . ?
C5 C6 1.47(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Hg1 N1 2.508(13) . ?
Hg1 Br1 3.0700(16) 1_655 ?

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
Hg1 Br1 Hg1 92.51(5) . 1_455 ?
N1 C1 C2 120.9(13) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N2 C2 C1 121.7(14) . . ?
N2 C2 C3 118.2(14) . . ?
C1 C2 C3 120.1(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 121.0(14) . . ?
N1 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N2 C5 C4 120.3(15) . . ?
N2 C5 C6 117.7(14) . . ?
C4 C5 C6 122.0(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Br1 Hg1 Br2 168.61(6) . . ?
Br1 Hg1 N1 95.0(3) . . ?
Br2 Hg1 N1 96.0(3) . . ?
Br1 Hg1 Br1 92.51(5) . 1_655 ?
Br2 Hg1 Br1 90.67(5) . 1_655 ?
N1 Hg1 Br1 89.8(3) . 1_655 ?
C4 N1 C1 118.1(14) . . ?
C4 N1 Hg1 121.2(10) . . ?
C1 N1 Hg1 120.7(10) . . ?
C2 N2 C5 117.9(14) . . ?

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
N1 C1 C2 N2 2(2) . . . . ?
N1 C1 C2 C3 -178.3(15) . . . . ?
N1 C4 C5 N2 2(2) . . . . ?
N1 C4 C5 C6 -178.9(15) . . . . ?
Hg1 Br1 Hg1 Br2 -74.0(3) 1_455 . . . ?
Hg1 Br1 Hg1 N1 90.0(3) 1_455 . . . ?
Hg1 Br1 Hg1 Br1 180.0 1_455 . . 1_655 ?
C5 C4 N1 C1 -1(2) . . . . ?
C5 C4 N1 Hg1 -179.6(11) . . . . ?
C2 C1 N1 C4 -1(2) . . . . ?
C2 C1 N1 Hg1 177.6(10) . . . . ?
Br1 Hg1 N1 C4 -169.0(11) . . . . ?
Br2 Hg1 N1 C4 7.9(12) . . . . ?
Br1 Hg1 N1 C4 98.5(12) 1_655 . . . ?
Br1 Hg1 N1 C1 12.0(11) . . . . ?
Br2 Hg1 N1 C1 -171.2(11) . . . . ?
Br1 Hg1 N1 C1 -80.5(11) 1_655 . . . ?
C1 C2 N2 C5 -1(2) . . . . ?
C3 C2 N2 C5 179.8(15) . . . . ?
C4 C5 N2 C2 -1(2) . . . . ?
C6 C5 N2 C2 179.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         4.100
_refine_diff_density_min         -4.259
_refine_diff_density_rms         0.572

# Attachment '360-G_07mz417m.cif'

data_07mz417m
_database_code_depnum_ccdc_archive 'CCDC 668317'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Cl4 Hg2 N2'
_chemical_formula_weight         651.12

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   3.8950(13)
_cell_length_b                   8.146(3)
_cell_length_c                   9.945(3)
_cell_angle_alpha                80.398(5)
_cell_angle_beta                 86.387(5)
_cell_angle_gamma                80.858(6)
_cell_volume                     306.96(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3305
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             286
_exptl_absorpt_coefficient_mu    25.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2871
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1489
_reflns_number_gt                1412
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0998P)²+20.2385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1489
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 -0.048(4) 0.847(2) -0.007(2) 0.024(4) Uani 1 1 d . . .
H1 H -0.0887 0.7373 -0.0141 0.028 Uiso 1 1 calc R . .
C2 C -0.075(4) 0.964(2) -0.1215(17) 0.017(3) Uani 1 1 d . . .
C3 C -0.146(5) 0.922(2) -0.2609(19) 0.022(4) Uani 1 1 d . . .
H3A H -0.2520 0.8184 -0.2475 0.034 Uiso 1 1 calc R . .
H3B H 0.0731 0.9048 -0.3143 0.034 Uiso 1 1 calc R . .
H3C H -0.3053 1.0146 -0.3098 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.5888(11) 0.4885(5) 0.1811(4) 0.0192(8) Uani 1 1 d . . .
Cl2 Cl -0.2876(11) 0.7171(5) 0.4682(4) 0.0190(8) Uani 1 1 d . . .
Hg1 Hg 0.13674(15) 0.62524(7) 0.30848(6) 0.0172(3) Uani 1 1 d . . .
N1 N 0.033(4) 0.8759(18) 0.1151(14) 0.017(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.013(7) 0.022(8) 0.034(10) 0.003(7) 0.005(7) -0.005(6)
C2 0.012(7) 0.025(8) 0.013(7) 0.001(6) -0.006(6) -0.001(6)
C3 0.019(8) 0.026(9) 0.020(8) 0.004(7) -0.009(6) 0.001(7)
Cl1 0.0179(17) 0.0201(18) 0.0185(18) -0.0002(14) 0.0039(14) -0.0044(14)
Cl2 0.0180(17) 0.0192(18) 0.0170(18) 0.0020(14) -0.0006(14) 0.0004(14)
Hg1 0.0146(4) 0.0185(4) 0.0161(4) 0.0037(2) 0.0001(2) -0.0026(2)
N1 0.024(7) 0.014(6) 0.009(6) 0.004(5) -0.005(5) -0.002(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
C1 N1 1.34(3) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9500 . ?
C2 N1 1.35(2) 2_575 ?
C2 C3 1.54(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl1 Hg1 2.348(4) . ?
Cl2 Hg1 2.343(4) . ?
Hg1 N1 2.561(13) . ?
N1 C2 1.35(2) 2_575 ?

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 C2 124.7(18) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
N1 C2 C1 119.6(16) 2_575 . ?
N1 C2 C3 117.9(14) 2_575 . ?
C1 C2 C3 122.5(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Cl2 Hg1 Cl1 169.01(15) . . ?
Cl2 Hg1 N1 99.4(3) . . ?
Cl1 Hg1 N1 91.6(3) . . ?
C1 N1 C2 115.6(14) . 2_575 ?
C1 N1 Hg1 118.4(12) . . ?
C2 N1 Hg1 125.8(10) 2_575 . ?

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
N1 C1 C2 N1 -3(3) . . . 2_575 ?
N1 C1 C2 C3 176.3(16) . . . . ?
C2 C1 N1 C2 3(3) . . . 2_575 ?
C2 C1 N1 Hg1 -173.0(14) . . . . ?
Cl2 Hg1 N1 C1 -121.8(12) . . . . ?
Cl1 Hg1 N1 C1 58.5(12) . . . . ?
Cl2 Hg1 N1 C2 62.9(14) . . . 2_575 ?
Cl1 Hg1 N1 C2 -116.7(13) . . . 2_575 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         8.068
_refine_diff_density_min         -4.035
_refine_diff_density_rms         0.701

# Attachment '361-G_07mz408m.cif'

data_07mz408m
_database_code_depnum_ccdc_archive 'CCDC 668318'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Hg N4 S2'
_chemical_formula_weight         424.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   12.8459(12)
_cell_length_b                   21.180(2)
_cell_length_c                   8.3837(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2281.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      30.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    13.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_T_max  0.063
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2853
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1311
_reflns_number_gt                1250
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)]'
_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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 558 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(12)
_refine_ls_number_reflns         1311
_refine_ls_number_parameters     71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.913
_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 0.9457(3) 0.17372(19) 1.2416(5) 0.0144(8) Uani 1 1 d . . .
C2 C 0.7927(4) 0.2971(2) 0.7163(5) 0.0161(9) Uani 1 1 d . . .
H2 H 0.8252 0.3310 0.7716 0.019 Uiso 1 1 calc R . .
C3 C 0.7914(3) 0.2984(2) 0.5500(5) 0.0129(8) Uani 1 1 d . . .
C4 C 0.8340(4) 0.3532(2) 0.4606(5) 0.0187(9) Uani 1 1 d . . .
H4A H 0.8938 0.3395 0.3966 0.028 Uiso 1 1 calc R . .
H4B H 0.8563 0.3859 0.5360 0.028 Uiso 1 1 calc R . .
H4C H 0.7801 0.3704 0.3901 0.028 Uiso 1 1 calc R . .
Hg1 Hg 0.7500 0.2500 1.12387(9) 0.01524(7) Uani 1 2 d S . .
N1 N 0.9588(3) 0.12929(18) 1.3161(4) 0.0210(8) Uani 1 1 d . . .
N2 N 0.7500 0.2500 0.8018(13) 0.0122(19) Uani 1 2 d S . .
N3 N 0.7500 0.2500 0.4694(13) 0.0131(19) Uani 1 2 d S . .
S2 S 0.93563(8) 0.23892(4) 1.1269(3) 0.01844(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.012(2) 0.015(2) 0.0162(17) -0.0048(15) 0.0000(15) 0.0014(15)
C2 0.016(2) 0.015(2) 0.0175(18) 0.0003(16) 0.0002(16) 0.0025(18)
C3 0.009(2) 0.015(2) 0.0149(17) 0.0013(15) -0.0003(15) 0.0010(17)
C4 0.023(2) 0.014(2) 0.0192(19) 0.0017(15) -0.0028(17) -0.0032(18)
Hg1 0.01353(10) 0.01523(10) 0.01697(9) 0.000 0.000 0.00267(8)
N1 0.024(2) 0.020(2) 0.0196(16) 0.0033(14) 0.0019(15) 0.0053(16)
N2 0.011(4) 0.014(4) 0.012(4) 0.000 0.000 0.0029(17)
N3 0.012(4) 0.017(4) 0.010(4) 0.000 0.000 0.0000(17)
S2 0.0126(4) 0.0197(5) 0.0230(5) 0.0057(8) 0.0031(6) 0.0013(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 1.142(5) . ?
C1 S2 1.688(4) . ?
C2 N2 1.346(8) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C3 N3 1.338(7) . ?
C3 C4 1.487(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Hg1 S2 2.3962(10) 14_655 ?
Hg1 S2 2.3962(10) . ?
Hg1 N2 2.700(11) . ?
N2 C2 1.346(8) 14_655 ?
N3 C3 1.338(7) 14_655 ?

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 175.8(4) . . ?
N2 C2 C3 122.8(6) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
N3 C3 C2 119.7(6) . . ?
N3 C3 C4 119.4(5) . . ?
C2 C3 C4 121.0(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 Hg1 S2 178.77(12) 14_655 . ?
S2 Hg1 N2 90.61(6) 14_655 . ?
S2 Hg1 N2 90.61(6) . . ?
C2 N2 C2 115.6(9) 14_655 . ?
C2 N2 Hg1 122.2(5) 14_655 . ?
C2 N2 Hg1 122.2(5) . . ?
C3 N3 C3 119.3(9) . 14_655 ?
C1 S2 Hg1 99.37(15) . . ?

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
N2 C2 C3 N3 -2.8(7) . . . . ?
N2 C2 C3 C4 176.4(3) . . . . ?
C3 C2 N2 C2 1.4(4) . . . 14_655 ?
C3 C2 N2 Hg1 -178.6(4) . . . . ?
S2 Hg1 N2 C2 -66.8(2) 14_655 . . 14_655 ?
S2 Hg1 N2 C2 113.2(2) . . . 14_655 ?
S2 Hg1 N2 C2 113.2(2) 14_655 . . . ?
S2 Hg1 N2 C2 -66.8(2) . . . . ?
C2 C3 N3 C3 1.3(3) . . . 14_655 ?
C4 C3 N3 C3 -177.8(5) . . . 14_655 ?
N2 Hg1 S2 C1 -125.13(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.128


