Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_address     
;
Department of Chemistry
Tarbiat Modares University
Tehran
14155-4838
IRAN
;

_publ_contact_author_email       MORSALI_A@YAHOO.COM

_publ_section_title              
;
Mercury(II) Coordination Polymers Generated from
1,4-bis(2 or 3 or 4-pyridyl)-2,3-diaza-1,3-butadiene Ligands
;
loop_
_publ_author_name
'Ali Morsali'
'Allen Hunter'
'Ghodrat Mahmoudi'
'Matthias Zeller'

data_06mz348m
_database_code_depnum_ccdc_archive 'CCDC 626692'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C14 H10 Hg N6 S2'

_chemical_formula_weight         526.99

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                   14.3627(14)

_cell_length_b                   7.0254(7)

_cell_length_c                   16.8441(16)

_cell_angle_alpha                90.00

_cell_angle_beta                 98.104(2)

_cell_angle_gamma                90.00

_cell_volume                     1682.7(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    8738

_cell_measurement_theta_min      2.44

_cell_measurement_theta_max      30.57

_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.17

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.080

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    9.402

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_T_max  0.202
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none

_diffrn_reflns_number            8400

_diffrn_reflns_av_R_equivalents  0.0237

_diffrn_reflns_av_sigmaI/netI    0.0197

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -22

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         2.44

_diffrn_reflns_theta_max         28.28

_reflns_number_total             2089

_reflns_number_gt                2074

_reflns_threshold_expression     I>2\s(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 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^)+(0.0230P)^2^+3.2557P] 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         2089

_refine_ls_number_parameters     105

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0174

_refine_ls_R_factor_gt           0.0172

_refine_ls_wR_factor_ref         0.0425

_refine_ls_wR_factor_gt          0.0425

_refine_ls_goodness_of_fit_ref   1.102

_refine_ls_restrained_S_all      1.102

_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 0.61413(17) 0.3441(4) 0.88289(15) 0.0188(5) Uani 1 1 d . . .
H1 H 0.6673 0.2647 0.8808 0.023 Uiso 1 1 calc R . .
C2 C 0.6259(2) 0.5108(4) 0.92745(17) 0.0188(5) Uani 1 1 d . . .
H2 H 0.6858 0.5443 0.9553 0.023 Uiso 1 1 calc R . .
C3 C 0.54805(17) 0.6285(3) 0.93051(14) 0.0162(4) Uani 1 1 d . . .
C4 C 0.46166(18) 0.5716(4) 0.88947(15) 0.0185(5) Uani 1 1 d . . .
H4 H 0.4071 0.6472 0.8910 0.022 Uiso 1 1 calc R . .
C5 C 0.45642(17) 0.4026(4) 0.84629(15) 0.0185(5) Uani 1 1 d . . .
H5 H 0.3973 0.3651 0.8181 0.022 Uiso 1 1 calc R . .
C6 C 0.55786(18) 0.8049(4) 0.97776(14) 0.0178(5) Uani 1 1 d . . .
H6 H 0.6154 0.8326 1.0109 0.021 Uiso 1 1 calc R . .
C7 C 0.29567(17) -0.0853(4) 0.67452(16) 0.0201(5) Uani 1 1 d . . .
Hg1 Hg 0.5000 0.026595(17) 0.7500 0.01608(5) Uani 1 2 d S . .
N1 N 0.53106(14) 0.2900(3) 0.84260(12) 0.0167(4) Uani 1 1 d . . .
N2 N 0.48901(16) 0.9213(3) 0.97440(14) 0.0205(4) Uani 1 1 d . . .
N3 N 0.26080(16) -0.1004(4) 0.60895(15) 0.0259(5) Uani 1 1 d . . .
S1 S 0.34209(5) -0.06103(12) 0.77174(4) 0.02900(16) 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 0.0180(11) 0.0197(12) 0.0184(11) -0.0029(9) 0.0014(9) 0.0014(9)
C2 0.0165(12) 0.0197(12) 0.0197(13) -0.0032(9) 0.0006(10) -0.0008(9)
C3 0.0200(11) 0.0169(11) 0.0124(10) 0.0005(8) 0.0049(9) -0.0004(9)
C4 0.0183(11) 0.0208(12) 0.0167(11) -0.0014(10) 0.0031(9) 0.0036(10)
C5 0.0170(11) 0.0210(12) 0.0170(11) -0.0046(9) 0.0009(9) -0.0004(9)
C6 0.0202(11) 0.0185(12) 0.0149(11) -0.0016(9) 0.0031(9) -0.0011(9)
C7 0.0138(10) 0.0188(12) 0.0275(13) 0.0031(10) 0.0022(9) -0.0018(9)
Hg1 0.01456(7) 0.01504(8) 0.01717(8) 0.000 -0.00287(5) 0.000
N1 0.0182(10) 0.0187(10) 0.0131(9) -0.0018(7) 0.0022(7) 0.0004(8)
N2 0.0253(11) 0.0184(10) 0.0177(10) -0.0029(9) 0.0026(8) 0.0001(9)
N3 0.0174(10) 0.0312(13) 0.0277(12) -0.0003(10) -0.0011(9) -0.0019(9)
S1 0.0230(3) 0.0430(4) 0.0201(3) 0.0063(3) -0.0002(3) -0.0116(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
C1 N1 1.342(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 C6 1.469(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.278(3) . ?
C6 H6 0.9500 . ?
C7 N3 1.151(4) . ?
C7 S1 1.687(3) . ?
Hg1 N1 2.421(2) . ?
Hg1 N1 2.421(2) 2_656 ?
Hg1 S1 2.4272(7) . ?
Hg1 S1 2.4272(7) 2_656 ?
N2 N2 1.410(4) 5_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 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C6 121.5(2) . . ?
C2 C3 C6 120.2(2) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C3 120.1(2) . . ?
N2 C6 H6 120.0 . . ?
C3 C6 H6 120.0 . . ?
N3 C7 S1 177.5(2) . . ?
N1 Hg1 N1 80.28(10) . 2_656 ?
N1 Hg1 S1 100.83(5) . . ?
N1 Hg1 S1 101.53(5) 2_656 . ?
N1 Hg1 S1 101.53(5) . 2_656 ?
N1 Hg1 S1 100.83(5) 2_656 2_656 ?
S1 Hg1 S1 150.61(4) . 2_656 ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Hg1 113.88(16) . . ?
C1 N1 Hg1 127.74(17) . . ?
C6 N2 N2 111.7(3) . 5_677 ?
C7 S1 Hg1 97.41(9) . . ?

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 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C6 179.4(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C6 C3 C4 C5 -179.5(2) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C4 C3 C6 N2 -8.2(4) . . . . ?
C2 C3 C6 N2 173.3(2) . . . . ?
C4 C5 N1 C1 0.3(4) . . . . ?
C4 C5 N1 Hg1 -173.4(2) . . . . ?
C2 C1 N1 C5 -0.4(4) . . . . ?
C2 C1 N1 Hg1 172.25(19) . . . . ?
N1 Hg1 N1 C5 61.60(16) 2_656 . . . ?
S1 Hg1 N1 C5 -38.40(18) . . . . ?
S1 Hg1 N1 C5 160.79(16) 2_656 . . . ?
N1 Hg1 N1 C1 -111.3(2) 2_656 . . . ?
S1 Hg1 N1 C1 148.7(2) . . . . ?
S1 Hg1 N1 C1 -12.1(2) 2_656 . . . ?
C3 C6 N2 N2 178.2(3) . . . 5_677 ?
N3 C7 S1 Hg1 -154(6) . . . . ?
N1 Hg1 S1 C7 135.11(11) . . . . ?
N1 Hg1 S1 C7 52.95(11) 2_656 . . . ?
S1 Hg1 S1 C7 -85.91(10) 2_656 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.116

# Attachment '157-G_06mz350m.cif'

data_06mz350m
_database_code_depnum_ccdc_archive 'CCDC 626693'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C14 H10 Hg N6 S2'

_chemical_formula_weight         526.99

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   P2(1)/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   16.1971(7)

_cell_length_b                   12.6635(5)

_cell_length_c                   7.7778(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 95.5800(10)

_cell_angle_gamma                90.00

_cell_volume                     1587.76(11)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    7216

_cell_measurement_theta_min      2.53

_cell_measurement_theta_max      30.49

_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.26

_exptl_crystal_size_min          0.19

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.205

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    9.963

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.151
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none

_diffrn_reflns_number            8096

_diffrn_reflns_av_R_equivalents  0.0225

_diffrn_reflns_av_sigmaI/netI    0.0315

_diffrn_reflns_limit_h_min       -21

_diffrn_reflns_limit_h_max       21

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -10

_diffrn_reflns_limit_l_max       9

_diffrn_reflns_theta_min         1.26

_diffrn_reflns_theta_max         28.28

_reflns_number_total             3911

_reflns_number_gt                3696

_reflns_threshold_expression     I>2\s(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 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^)+(0.0131P)^2^+3.7443P] 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         3911

_refine_ls_number_parameters     208

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0241

_refine_ls_R_factor_gt           0.0220

_refine_ls_wR_factor_ref         0.0553

_refine_ls_wR_factor_gt          0.0481

_refine_ls_goodness_of_fit_ref   1.139

_refine_ls_restrained_S_all      1.139

_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
C1 C 0.1331(2) 1.1468(3) 0.4006(5) 0.0148(7) Uani 1 1 d . . .
H1 H 0.1550 1.1843 0.3095 0.018 Uiso 1 1 calc R . .
C2 C 0.0779(2) 1.1980(3) 0.4979(5) 0.0151(7) Uani 1 1 d . . .
H2 H 0.0611 1.2685 0.4713 0.018 Uiso 1 1 calc R . .
C3 C 0.0479(2) 1.1454(3) 0.6330(4) 0.0132(7) Uani 1 1 d . . .
H3 H 0.0095 1.1787 0.7002 0.016 Uiso 1 1 calc R . .
C4 C 0.0746(2) 1.0423(3) 0.6707(4) 0.0111(7) Uani 1 1 d . . .
C5 C 0.1277(2) 0.9953(3) 0.5624(4) 0.0125(7) Uani 1 1 d . . .
H5 H 0.1440 0.9240 0.5833 0.015 Uiso 1 1 calc R . .
C6 C 0.0489(2) 0.9850(3) 0.8207(5) 0.0127(7) Uani 1 1 d . . .
H6 H 0.0625 0.9124 0.8362 0.015 Uiso 1 1 calc R . .
C7 C 0.4049(2) 0.8556(3) 0.3225(5) 0.0156(7) Uani 1 1 d . . .
H7 H 0.3966 0.8259 0.2100 0.019 Uiso 1 1 calc R . .
C8 C 0.4742(2) 0.8264(3) 0.4296(5) 0.0176(7) Uani 1 1 d . . .
H8 H 0.5129 0.7777 0.3907 0.021 Uiso 1 1 calc R . .
C9 C 0.4865(2) 0.8688(3) 0.5937(5) 0.0153(7) Uani 1 1 d . . .
H9 H 0.5339 0.8497 0.6689 0.018 Uiso 1 1 calc R . .
C10 C 0.4286(2) 0.9397(3) 0.6475(5) 0.0134(7) Uani 1 1 d . . .
C11 C 0.3608(2) 0.9655(3) 0.5327(5) 0.0146(7) Uani 1 1 d . . .
H11 H 0.3211 1.0139 0.5685 0.018 Uiso 1 1 calc R . .
C12 C 0.4375(2) 0.9906(3) 0.8176(5) 0.0146(7) Uani 1 1 d . . .
H12 H 0.3961 1.0380 0.8494 0.018 Uiso 1 1 calc R . .
C13 C 0.2305(2) 0.7175(3) 0.3208(5) 0.0182(8) Uani 1 1 d . . .
C14 C 0.2938(2) 1.1872(3) 0.1098(5) 0.0154(7) Uani 1 1 d . . .
Hg1 Hg 0.229674(8) 0.956984(10) 0.193912(16) 0.01187(5) Uani 1 1 d . . .
N1 N 0.15681(19) 1.0465(2) 0.4299(4) 0.0131(6) Uani 1 1 d . . .
N2 N 0.00817(19) 1.0330(2) 0.9310(4) 0.0136(6) Uani 1 1 d . . .
N3 N 0.34891(19) 0.9245(2) 0.3724(4) 0.0136(6) Uani 1 1 d . . .
N4 N 0.5010(2) 0.9709(3) 0.9228(4) 0.0177(7) Uani 1 1 d . . .
N5 N 0.2818(2) 0.6641(3) 0.3877(6) 0.0298(9) Uani 1 1 d . . .
N6 N 0.3318(2) 1.2506(3) 0.1872(5) 0.0265(8) Uani 1 1 d . . .
S1 S 0.15250(6) 0.79113(7) 0.22478(12) 0.01723(18) Uani 1 1 d . . .
S2 S 0.23573(6) 1.09914(7) -0.01119(11) 0.01541(18) 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 0.0170(17) 0.0118(17) 0.0160(16) 0.0003(14) 0.0030(13) -0.0009(14)
C2 0.0189(18) 0.0102(16) 0.0157(16) 0.0003(13) 0.0002(13) 0.0036(14)
C3 0.0137(16) 0.0123(17) 0.0138(15) -0.0025(13) 0.0022(13) 0.0016(13)
C4 0.0081(15) 0.0136(17) 0.0111(15) -0.0025(13) -0.0015(12) -0.0026(13)
C5 0.0132(16) 0.0116(16) 0.0125(15) 0.0020(13) -0.0003(13) 0.0000(13)
C6 0.0115(16) 0.0116(16) 0.0148(16) 0.0006(13) -0.0008(13) -0.0013(13)
C7 0.0158(17) 0.0139(17) 0.0175(17) -0.0034(14) 0.0026(13) -0.0035(14)
C8 0.0153(18) 0.0146(17) 0.0230(18) -0.0003(15) 0.0028(14) 0.0021(14)
C9 0.0106(16) 0.0167(18) 0.0179(17) 0.0049(15) -0.0020(13) -0.0012(14)
C10 0.0128(17) 0.0146(17) 0.0127(16) 0.0034(13) 0.0010(13) -0.0028(13)
C11 0.0147(17) 0.0146(17) 0.0148(16) -0.0011(13) 0.0027(13) -0.0005(14)
C12 0.0133(17) 0.0190(18) 0.0113(15) 0.0008(14) -0.0003(13) -0.0013(14)
C13 0.0215(19) 0.0098(17) 0.0250(19) -0.0005(15) 0.0116(16) -0.0019(15)
C14 0.0118(16) 0.0142(17) 0.0210(17) 0.0007(15) 0.0057(14) 0.0008(14)
Hg1 0.01251(7) 0.01004(7) 0.01288(7) 0.00059(5) 0.00032(5) -0.00004(5)
N1 0.0134(14) 0.0131(15) 0.0131(14) -0.0006(11) 0.0028(11) 0.0022(11)
N2 0.0133(15) 0.0134(15) 0.0142(14) 0.0017(12) 0.0024(11) -0.0018(12)
N3 0.0138(15) 0.0129(14) 0.0132(14) -0.0009(12) -0.0029(11) 0.0003(12)
N4 0.0166(16) 0.0233(17) 0.0128(15) -0.0011(13) -0.0011(12) -0.0004(13)
N5 0.0248(19) 0.0201(18) 0.047(2) 0.0091(17) 0.0152(17) 0.0047(15)
N6 0.0244(18) 0.0238(19) 0.0317(19) -0.0072(16) 0.0046(15) -0.0049(15)
S1 0.0172(4) 0.0134(4) 0.0212(4) -0.0001(3) 0.0025(3) -0.0038(3)
S2 0.0181(4) 0.0133(4) 0.0143(4) 0.0017(3) -0.0012(3) -0.0027(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
C1 N1 1.339(5) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 C6 1.468(5) . ?
C5 N1 1.341(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.285(5) . ?
C6 H6 0.9500 . ?
C7 N3 1.343(5) . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 C12 1.466(5) . ?
C11 N3 1.347(5) . ?
C11 H11 0.9500 . ?
C12 N4 1.275(5) . ?
C12 H12 0.9500 . ?
C13 N5 1.154(5) . ?
C13 S1 1.686(4) . ?
C14 N6 1.146(5) . ?
C14 S2 1.686(4) . ?
Hg1 N3 2.303(3) . ?
Hg1 S2 2.4136(9) . ?
Hg1 S1 2.4677(9) . ?
Hg1 N1 2.543(3) . ?
N2 N2 1.405(6) 3_577 ?
N4 N4 1.412(6) 3_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 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C6 120.5(3) . . ?
C3 C4 C6 121.5(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C4 120.0(3) . . ?
N2 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
N3 C7 C8 122.1(3) . . ?
N3 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C12 118.7(3) . . ?
C9 C10 C12 123.1(3) . . ?
N3 C11 C10 122.6(3) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C10 119.7(3) . . ?
N4 C12 H12 120.2 . . ?
C10 C12 H12 120.2 . . ?
N5 C13 S1 177.4(4) . . ?
N6 C14 S2 176.9(4) . . ?
N3 Hg1 S2 116.48(8) . . ?
N3 Hg1 S1 101.10(8) . . ?
S2 Hg1 S1 138.82(3) . . ?
N3 Hg1 N1 93.76(10) . . ?
S2 Hg1 N1 101.30(7) . . ?
S1 Hg1 N1 91.96(7) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Hg1 116.4(2) . . ?
C5 N1 Hg1 124.1(2) . . ?
C6 N2 N2 112.1(4) . 3_577 ?
C7 N3 C11 118.5(3) . . ?
C7 N3 Hg1 119.5(2) . . ?
C11 N3 Hg1 121.7(2) . . ?
C12 N4 N4 111.1(4) . 3_677 ?
C13 S1 Hg1 98.57(13) . . ?
C14 S2 Hg1 100.42(13) . . ?

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 C3 2.0(6) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C2 C3 C4 C6 175.8(3) . . . . ?
C3 C4 C5 N1 3.1(5) . . . . ?
C6 C4 C5 N1 -175.9(3) . . . . ?
C5 C4 C6 N2 171.8(3) . . . . ?
C3 C4 C6 N2 -7.3(5) . . . . ?
N3 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C12 -178.5(3) . . . . ?
C9 C10 C11 N3 0.1(5) . . . . ?
C12 C10 C11 N3 178.3(3) . . . . ?
C11 C10 C12 N4 -177.4(4) . . . . ?
C9 C10 C12 N4 0.7(6) . . . . ?
C2 C1 N1 C5 -2.2(5) . . . . ?
C2 C1 N1 Hg1 165.8(3) . . . . ?
C4 C5 N1 C1 -0.4(5) . . . . ?
C4 C5 N1 Hg1 -167.4(3) . . . . ?
N3 Hg1 N1 C1 120.4(3) . . . . ?
S2 Hg1 N1 C1 2.4(3) . . . . ?
S1 Hg1 N1 C1 -138.4(3) . . . . ?
N3 Hg1 N1 C5 -72.4(3) . . . . ?
S2 Hg1 N1 C5 169.6(3) . . . . ?
S1 Hg1 N1 C5 28.8(3) . . . . ?
C4 C6 N2 N2 -177.7(3) . . . 3_577 ?
C8 C7 N3 C11 -0.6(5) . . . . ?
C8 C7 N3 Hg1 -174.6(3) . . . . ?
C10 C11 N3 C7 0.4(5) . . . . ?
C10 C11 N3 Hg1 174.3(3) . . . . ?
S2 Hg1 N3 C7 -90.2(3) . . . . ?
S1 Hg1 N3 C7 72.5(3) . . . . ?
N1 Hg1 N3 C7 165.2(3) . . . . ?
S2 Hg1 N3 C11 96.0(3) . . . . ?
S1 Hg1 N3 C11 -101.4(3) . . . . ?
N1 Hg1 N3 C11 -8.6(3) . . . . ?
C10 C12 N4 N4 178.7(4) . . . 3_677 ?
N3 Hg1 S1 C13 -13.60(16) . . . . ?
S2 Hg1 S1 C13 142.49(14) . . . . ?
N1 Hg1 S1 C13 -107.82(15) . . . . ?
N3 Hg1 S2 C14 -38.55(15) . . . . ?
S1 Hg1 S2 C14 167.83(13) . . . . ?
N1 Hg1 S2 C14 61.48(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.141

# Attachment '160-G_06mz282m.cif'

data_06mz282m
_database_code_depnum_ccdc_archive 'CCDC 626694'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C12 H10 Br2 Hg N4'

_chemical_formula_weight         570.65

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           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/n

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   4.9173(4)

_cell_length_b                   23.3133(17)

_cell_length_c                   12.9459(9)

_cell_angle_alpha                90.00

_cell_angle_beta                 93.3320(10)

_cell_angle_gamma                90.00

_cell_volume                     1481.59(19)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    7951

_cell_measurement_theta_min      2.35

_cell_measurement_theta_max      30.60

_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.14

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.558

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1040

_exptl_absorpt_coefficient_mu    15.773

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_T_max  0.110
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none

_diffrn_reflns_number            12211

_diffrn_reflns_av_R_equivalents  0.0299

_diffrn_reflns_av_sigmaI/netI    0.0307

_diffrn_reflns_limit_h_min       -6

_diffrn_reflns_limit_h_max       6

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       31

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       17

_diffrn_reflns_theta_min         1.75

_diffrn_reflns_theta_max         28.28

_reflns_number_total             3668

_reflns_number_gt                3283

_reflns_threshold_expression     >I>2\s(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 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^)+(0.0279P)^2^+0.2234P] 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         3668

_refine_ls_number_parameters     172

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0295

_refine_ls_R_factor_gt           0.0241

_refine_ls_wR_factor_ref         0.0548

_refine_ls_wR_factor_gt          0.0532

_refine_ls_goodness_of_fit_ref   1.041

_refine_ls_restrained_S_all      1.041

_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

Br1 Br -0.10714(8) 0.402450(16) 0.06234(3) 0.01736(9) Uani 1 1 d . . .
Br2 Br 0.07125(8) 0.383176(17) 0.43057(3) 0.02079(9) Uani 1 1 d . . .
C1 C 0.4458(8) 0.29274(16) 0.1160(3) 0.0178(8) Uani 1 1 d . . .
H1 H 0.3340 0.3073 0.0598 0.021 Uiso 1 1 calc R . .
C2 C 0.6315(8) 0.25028(16) 0.0965(3) 0.0193(8) Uani 1 1 d . . .
H2 H 0.6435 0.2357 0.0284 0.023 Uiso 1 1 calc R . .
C3 C 0.8007(7) 0.22914(15) 0.1773(3) 0.0166(8) Uani 1 1 d . . .
C4 C 0.7683(8) 0.25161(17) 0.2761(3) 0.0198(8) Uani 1 1 d . . .
H4 H 0.8796 0.2384 0.3337 0.024 Uiso 1 1 calc R . .
C5 C 0.5722(8) 0.29325(16) 0.2891(3) 0.0190(8) Uani 1 1 d . . .
H5 H 0.5485 0.3073 0.3569 0.023 Uiso 1 1 calc R . .
C6 C 1.0007(7) 0.18386(16) 0.1597(3) 0.0180(8) Uani 1 1 d . . .
H6 H 1.0118 0.1676 0.0928 0.022 Uiso 1 1 calc R . .
C7 C 1.4990(8) 0.10812(15) 0.2803(3) 0.0172(8) Uani 1 1 d . . .
H7 H 1.4884 0.1273 0.3447 0.021 Uiso 1 1 calc R . .
C8 C 1.9249(7) -0.01122(17) 0.1783(3) 0.0173(8) Uani 1 1 d . . .
H8 H 1.9441 -0.0320 0.1160 0.021 Uiso 1 1 calc R . .
C9 C 1.7269(7) 0.03167(16) 0.1796(3) 0.0179(8) Uani 1 1 d . . .
H9 H 1.6111 0.0395 0.1200 0.021 Uiso 1 1 calc R . .
C10 C 1.7033(7) 0.06273(15) 0.2706(3) 0.0147(7) Uani 1 1 d . . .
C11 C 1.8782(7) 0.04966(16) 0.3558(3) 0.0156(7) Uani 1 1 d . . .
H11 H 1.8686 0.0705 0.4185 0.019 Uiso 1 1 calc R . .
C12 C 2.0667(7) 0.00576(16) 0.3480(3) 0.0168(8) Uani 1 1 d . . .
H12 H 2.1843 -0.0033 0.4065 0.020 Uiso 1 1 calc R . .
Hg1 Hg 0.11430(3) 0.394500(6) 0.240313(11) 0.01487(5) Uani 1 1 d . . .
N1 N 0.4155(6) 0.31440(14) 0.2106(3) 0.0168(7) Uani 1 1 d . . .
N2 N 1.1597(6) 0.16652(14) 0.2349(3) 0.0188(7) Uani 1 1 d . . .
N3 N 1.3356(7) 0.12250(14) 0.2047(3) 0.0188(7) Uani 1 1 d . . .
N4 N 2.0879(6) -0.02421(13) 0.2607(3) 0.0154(6) 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 0.01984(18) 0.01638(18) 0.01559(19) 0.00090(14) -0.00133(15) -0.00004(14)
Br2 0.0303(2) 0.01722(19) 0.01468(19) 0.00114(14) 0.00021(16) 0.00055(15)
C1 0.0203(18) 0.0132(18) 0.020(2) 0.0019(15) -0.0013(16) -0.0008(15)
C2 0.0214(19) 0.0144(18) 0.022(2) -0.0034(16) 0.0013(16) 0.0015(15)
C3 0.0159(17) 0.0090(17) 0.025(2) 0.0007(15) -0.0002(16) -0.0007(14)
C4 0.0196(18) 0.018(2) 0.021(2) 0.0002(16) -0.0035(16) 0.0037(15)
C5 0.0219(19) 0.0139(18) 0.021(2) -0.0030(15) 0.0003(16) 0.0002(15)
C6 0.0203(18) 0.0100(17) 0.024(2) -0.0020(15) 0.0032(16) 0.0013(14)
C7 0.0220(19) 0.0123(18) 0.018(2) 0.0044(15) 0.0042(16) 0.0019(14)
C8 0.0178(18) 0.0165(19) 0.018(2) 0.0007(15) 0.0018(16) 0.0014(14)
C9 0.0159(17) 0.0154(18) 0.022(2) 0.0012(16) -0.0015(15) 0.0002(14)
C10 0.0165(17) 0.0100(17) 0.0178(19) 0.0031(14) 0.0031(15) -0.0010(14)
C11 0.0218(18) 0.0109(17) 0.0143(19) 0.0014(14) 0.0025(15) 0.0029(14)
C12 0.0178(17) 0.0147(18) 0.018(2) 0.0025(15) -0.0010(15) 0.0007(14)
Hg1 0.01858(8) 0.01077(8) 0.01516(8) 0.00060(5) 0.00014(6) -0.00040(5)
N1 0.0157(15) 0.0139(16) 0.0209(18) -0.0022(13) 0.0017(13) -0.0010(12)
N2 0.0194(16) 0.0122(16) 0.0248(19) 0.0011(13) 0.0024(14) 0.0028(12)
N3 0.0179(15) 0.0118(15) 0.027(2) -0.0003(14) 0.0056(14) 0.0007(12)
N4 0.0152(15) 0.0121(15) 0.0190(17) 0.0003(13) 0.0014(13) -0.0020(12)

_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 2.4974(4) . ?
Br2 Hg1 2.4984(4) . ?
C1 N1 1.341(5) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(6) . ?
C3 C6 1.470(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.334(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.278(5) . ?
C6 H6 0.9500 . ?
C7 N3 1.275(5) . ?
C7 C10 1.469(5) . ?
C7 H7 0.9500 . ?
C8 N4 1.332(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 N4 1.338(5) . ?
C12 H12 0.9500 . ?
Hg1 N4 2.395(3) 2_755 ?
Hg1 N1 2.428(3) . ?
N2 N3 1.412(4) . ?
N4 Hg1 2.395(3) 2_745 ?

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 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C6 121.0(4) . . ?
C4 C3 C6 121.6(4) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C3 119.6(4) . . ?
N2 C6 H6 120.2 . . ?
C3 C6 H6 120.2 . . ?
N3 C7 C10 121.8(4) . . ?
N3 C7 H7 119.1 . . ?
C10 C7 H7 119.1 . . ?
N4 C8 C9 122.7(4) . . ?
N4 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C7 118.9(4) . . ?
C9 C10 C7 122.5(4) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N4 C12 C11 122.1(4) . . ?
N4 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N4 Hg1 N1 103.24(11) 2_755 . ?
N4 Hg1 Br1 99.80(8) 2_755 . ?
N1 Hg1 Br1 98.53(8) . . ?
N4 Hg1 Br2 100.12(8) 2_755 . ?
N1 Hg1 Br2 99.33(8) . . ?
Br1 Hg1 Br2 149.317(15) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Hg1 119.6(3) . . ?
C1 N1 Hg1 122.4(3) . . ?
C6 N2 N3 112.1(3) . . ?
C7 N3 N2 110.3(3) . . ?
C8 N4 C12 119.0(3) . . ?
C8 N4 Hg1 121.0(3) . 2_745 ?
C12 N4 Hg1 119.7(2) . 2_745 ?

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 C3 -1.3(6) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C1 C2 C3 C6 179.9(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C6 C3 C4 C5 -178.4(4) . . . . ?
C3 C4 C5 N1 -1.8(6) . . . . ?
C2 C3 C6 N2 177.8(4) . . . . ?
C4 C3 C6 N2 -3.8(6) . . . . ?
N4 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C7 -179.1(3) . . . . ?
N3 C7 C10 C11 179.1(4) . . . . ?
N3 C7 C10 C9 -1.7(6) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C7 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 N4 0.6(6) . . . . ?
C4 C5 N1 C1 2.0(6) . . . . ?
C4 C5 N1 Hg1 -173.3(3) . . . . ?
C2 C1 N1 C5 -0.5(6) . . . . ?
C2 C1 N1 Hg1 174.7(3) . . . . ?
N4 Hg1 N1 C5 80.3(3) 2_755 . . . ?
Br1 Hg1 N1 C5 -177.5(3) . . . . ?
Br2 Hg1 N1 C5 -22.5(3) . . . . ?
N4 Hg1 N1 C1 -94.9(3) 2_755 . . . ?
Br1 Hg1 N1 C1 7.4(3) . . . . ?
Br2 Hg1 N1 C1 162.3(3) . . . . ?
C3 C6 N2 N3 179.2(3) . . . . ?
C10 C7 N3 N2 179.5(3) . . . . ?
C6 N2 N3 C7 177.1(3) . . . . ?
C9 C8 N4 C12 -1.6(6) . . . . ?
C9 C8 N4 Hg1 172.5(3) . . . 2_745 ?
C11 C12 N4 C8 0.6(5) . . . . ?
C11 C12 N4 Hg1 -173.6(3) . . . 2_745 ?

_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        28.28

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         1.806

_refine_diff_density_min         -0.645

_refine_diff_density_rms         0.164

# Attachment '166G_06mz278m.cif'

data_06mz278m
_database_code_depnum_ccdc_archive 'CCDC 626695'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C12 H10 Br2 Hg N4'

_chemical_formula_weight         570.65

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           Orthorhombic

_symmetry_space_group_name_H-M   Pnma

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   8.3698(11)

_cell_length_b                   14.932(2)

_cell_length_c                   11.9038(16)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     1487.8(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    8049

_cell_measurement_theta_min      2.19

_cell_measurement_theta_max      30.65

_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.13

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.548

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1040

_exptl_absorpt_coefficient_mu    15.708

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_T_max  0.130
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none

_diffrn_reflns_number            11759

_diffrn_reflns_av_R_equivalents  0.0407

_diffrn_reflns_av_sigmaI/netI    0.0283

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.19

_diffrn_reflns_theta_max         28.28

_reflns_number_total             1915

_reflns_number_gt                1787

_reflns_threshold_expression     >I>2\s(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 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^)+(0.0564P)^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         1915

_refine_ls_number_parameters     91

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0323

_refine_ls_R_factor_gt           0.0292

_refine_ls_wR_factor_ref         0.0777

_refine_ls_wR_factor_gt          0.0761

_refine_ls_goodness_of_fit_ref   1.059

_refine_ls_restrained_S_all      1.059

_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

Br1 Br 0.33374(7) 0.7500 1.24758(5) 0.02383(16) Uani 1 2 d S . .
Br2 Br 0.01056(7) 0.7500 0.91292(5) 0.01966(15) Uani 1 2 d S . .
C1 C 0.3848(5) 0.6118(3) 0.8626(3) 0.0166(8) Uani 1 1 d . . .
H1 H 0.2862 0.6273 0.8282 0.020 Uiso 1 1 calc R . .
C2 C 0.4879(5) 0.5539(3) 0.8060(3) 0.0175(8) Uani 1 1 d . . .
H2 H 0.4602 0.5303 0.7345 0.021 Uiso 1 1 calc R . .
C3 C 0.6317(5) 0.5314(3) 0.8564(3) 0.0161(8) Uani 1 1 d . . .
H3 H 0.7019 0.4900 0.8213 0.019 Uiso 1 1 calc R . .
C4 C 0.6729(5) 0.5701(3) 0.9591(3) 0.0124(8) Uani 1 1 d . . .
C5 C 0.5618(5) 0.6272(3) 1.0091(3) 0.0142(8) Uani 1 1 d . . .
H5 H 0.5881 0.6539 1.0791 0.017 Uiso 1 1 calc R . .
C6 C 0.8266(5) 0.5551(3) 1.0136(3) 0.0140(7) Uani 1 1 d . . .
H6 H 0.8508 0.5846 1.0823 0.017 Uiso 1 1 calc R . .
Hg1 Hg 0.22921(3) 0.7500 1.052729(18) 0.01546(10) Uani 1 2 d S . .
N1 N 0.4194(4) 0.6461(2) 0.9629(3) 0.0146(7) Uani 1 1 d . . .
N2 N 0.9302(4) 0.5017(2) 0.9685(3) 0.0144(7) 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 0.0140(3) 0.0400(4) 0.0176(3) 0.000 0.0002(2) 0.000
Br2 0.0081(3) 0.0214(3) 0.0295(3) 0.000 -0.0060(2) 0.000
C1 0.0077(18) 0.024(2) 0.0183(19) 0.0039(16) -0.0021(15) 0.0026(15)
C2 0.0113(19) 0.026(2) 0.0155(18) 0.0003(16) 0.0015(15) -0.0022(16)
C3 0.0071(18) 0.022(2) 0.0189(19) 0.0017(16) 0.0039(15) -0.0012(15)
C4 0.0046(19) 0.019(2) 0.0140(17) 0.0022(14) 0.0018(13) 0.0002(15)
C5 0.0098(19) 0.0169(19) 0.0158(18) -0.0019(14) -0.0020(15) -0.0007(14)
C6 0.0070(18) 0.020(2) 0.0150(18) 0.0025(15) 0.0003(14) 0.0002(15)
Hg1 0.00539(14) 0.02100(15) 0.01997(15) 0.000 -0.00035(7) 0.000
N1 0.0063(17) 0.0164(17) 0.0212(17) 0.0039(13) -0.0011(13) 0.0007(13)
N2 0.0048(17) 0.0228(18) 0.0156(16) 0.0022(13) -0.0025(13) 0.0011(13)

_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 2.4790(7) . ?
Br2 Hg1 2.4737(7) . ?
C1 N1 1.332(5) . ?
C1 C2 1.395(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C6 1.458(6) . ?
C5 N1 1.342(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.295(5) . ?
C6 H6 0.9500 . ?
Hg1 N1 2.466(4) 7_575 ?
Hg1 N1 2.466(4) . ?
N2 N2 1.390(7) 5_767 ?

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 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C6 119.5(4) . . ?
C3 C4 C6 123.0(4) . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C4 120.0(4) . . ?
N2 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
N1 Hg1 N1 77.95(16) 7_575 . ?
N1 Hg1 Br2 100.71(8) 7_575 . ?
N1 Hg1 Br2 100.71(8) . . ?
N1 Hg1 Br1 100.24(8) 7_575 . ?
N1 Hg1 Br1 100.24(8) . . ?
Br2 Hg1 Br1 152.95(2) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Hg1 119.4(3) . . ?
C5 N1 Hg1 121.9(3) . . ?
C6 N2 N2 111.2(4) . 5_767 ?

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 C3 0.0(6) . . . . ?
C1 C2 C3 C4 -2.9(6) . . . . ?
C2 C3 C4 C5 2.9(6) . . . . ?
C2 C3 C4 C6 -175.4(4) . . . . ?
C3 C4 C5 N1 -0.1(6) . . . . ?
C6 C4 C5 N1 178.3(4) . . . . ?
C5 C4 C6 N2 179.5(4) . . . . ?
C3 C4 C6 N2 -2.2(6) . . . . ?
C2 C1 N1 C5 2.9(6) . . . . ?
C2 C1 N1 Hg1 178.9(3) . . . . ?
C4 C5 N1 C1 -2.8(6) . . . . ?
C4 C5 N1 Hg1 -178.7(3) . . . . ?
N1 Hg1 N1 C1 -96.5(3) 7_575 . . . ?
Br2 Hg1 N1 C1 2.3(3) . . . . ?
Br1 Hg1 N1 C1 165.1(3) . . . . ?
N1 Hg1 N1 C5 79.4(3) 7_575 . . . ?
Br2 Hg1 N1 C5 178.2(3) . . . . ?
Br1 Hg1 N1 C5 -19.0(3) . . . . ?
C4 C6 N2 N2 178.5(4) . . . 5_767 ?

_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        28.28

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         3.197

_refine_diff_density_min         -2.345

_refine_diff_density_rms         0.234

# Attachment '189G_06mz347m.cif'

data_06mz347m
_database_code_depnum_ccdc_archive 'CCDC 626696'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C6 H5 Br2 Hg N2'

_chemical_formula_weight         465.51

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'
Br Br -0.2901 2.4595 '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                   4.0783(8)

_cell_length_b                   9.1943(17)

_cell_length_c                   11.753(2)

_cell_angle_alpha                87.235(3)

_cell_angle_beta                 88.002(3)

_cell_angle_gamma                85.696(3)

_cell_volume                     438.75(14)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    4103

_cell_measurement_theta_min      2.22

_cell_measurement_theta_max      30.38

_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.22

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.08

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    3.524

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             410.0

_exptl_absorpt_coefficient_mu    26.582

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_T_max  0.119
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none

_diffrn_reflns_number            4498

_diffrn_reflns_av_R_equivalents  0.0315

_diffrn_reflns_av_sigmaI/netI    0.0455

_diffrn_reflns_limit_h_min       -5

_diffrn_reflns_limit_h_max       5

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         1.74

_diffrn_reflns_theta_max         28.28

_reflns_number_total             2175

_reflns_number_gt                2085

_reflns_threshold_expression     I>2\s(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 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^)+(0.0622P)^2^+1.4819P] 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         2175

_refine_ls_number_parameters     100

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0428

_refine_ls_R_factor_gt           0.0408

_refine_ls_wR_factor_ref         0.1026

_refine_ls_wR_factor_gt          0.1015

_refine_ls_goodness_of_fit_ref   1.112

_refine_ls_restrained_S_all      1.112

_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

Br1 Br 0.54162(18) 0.17710(8) 0.37817(6) 0.01199(17) Uani 1 1 d . . .
Br2 Br -0.06516(18) 0.34804(8) 0.09828(6) 0.01295(18) Uani 1 1 d . . .
C1 C 0.0077(19) -0.1664(8) 0.3562(7) 0.0121(14) Uani 1 1 d . . .
H1 H -0.1029 -0.1005 0.4071 0.015 Uiso 1 1 calc R . .
C2 C 0.032(2) -0.3138(9) 0.3869(7) 0.0174(16) Uani 1 1 d . . .
H2 H -0.0638 -0.3483 0.4570 0.021 Uiso 1 1 calc R . .
C3 C 0.197(2) -0.4100(9) 0.3149(7) 0.0193(17) Uani 1 1 d . . .
H3 H 0.2144 -0.5119 0.3338 0.023 Uiso 1 1 calc R . .
C4 C 0.337(2) -0.3551(9) 0.2149(7) 0.0160(16) Uani 1 1 d . . .
H4 H 0.4564 -0.4187 0.1644 0.019 Uiso 1 1 calc R . .
C5 C 0.3015(18) -0.2076(8) 0.1888(6) 0.0101(14) Uani 1 1 d . . .
C6 C 0.4508(19) -0.1502(9) 0.0816(7) 0.0127(14) Uani 1 1 d . . .
H6 H 0.5696 -0.2159 0.0325 0.015 Uiso 1 1 calc R . .
Hg1 Hg 0.11679(7) 0.13237(3) 0.22094(2) 0.01231(13) Uani 1 1 d . . .
N1 N 0.1333(15) -0.1131(7) 0.2579(6) 0.0103(12) Uani 1 1 d . . .
N2 N 0.4246(16) -0.0150(8) 0.0531(6) 0.0134(13) 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 0.0121(3) 0.0133(4) 0.0103(4) 0.0006(3) -0.0008(3) 0.0002(3)
Br2 0.0163(4) 0.0087(4) 0.0131(4) 0.0029(3) -0.0007(3) 0.0020(3)
C1 0.013(3) 0.011(3) 0.012(4) 0.001(3) 0.001(3) 0.002(3)
C2 0.024(4) 0.014(4) 0.014(4) -0.001(3) -0.001(3) -0.002(3)
C3 0.029(4) 0.010(4) 0.019(4) -0.001(3) 0.000(3) 0.001(3)
C4 0.020(4) 0.014(4) 0.014(4) 0.001(3) -0.002(3) -0.002(3)
C5 0.013(3) 0.009(3) 0.009(3) -0.005(3) -0.002(3) -0.001(3)
C6 0.016(4) 0.011(3) 0.012(4) 0.000(3) -0.004(3) -0.002(3)
Hg1 0.01714(18) 0.00785(17) 0.01140(18) 0.00231(11) -0.00124(11) 0.00132(11)
N1 0.012(3) 0.008(3) 0.011(3) 0.001(2) -0.003(2) -0.002(2)
N2 0.013(3) 0.014(3) 0.014(3) -0.002(3) 0.004(3) -0.003(2)

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

Br1 Hg1 2.6438(9) . ?
Br1 Hg1 2.9518(9) 1_655 ?
Br2 Hg1 2.4777(8) . ?
C1 N1 1.334(10) . ?
C1 C2 1.383(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(11) . ?
C4 H4 0.9500 . ?
C5 N1 1.351(10) . ?
C5 C6 1.473(11) . ?
C6 N2 1.269(10) . ?
C6 H6 0.9500 . ?
Hg1 N1 2.274(6) . ?
Hg1 N2 2.670(7) . ?
Hg1 Br1 2.9518(9) 1_455 ?
N2 N2 1.397(13) 2_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 93.42(3) . 1_655 ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C6 118.7(7) . . ?
C4 C5 C6 119.0(7) . . ?
N2 C6 C5 121.6(7) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 Hg1 Br2 149.05(16) . . ?
N1 Hg1 Br1 94.40(16) . . ?
Br2 Hg1 Br1 116.14(3) . . ?
N1 Hg1 N2 68.1(2) . . ?
Br2 Hg1 N2 95.36(15) . . ?
Br1 Hg1 N2 109.55(15) . . ?
N1 Hg1 Br1 90.91(16) . 1_455 ?
Br2 Hg1 Br1 92.05(3) . 1_455 ?
Br1 Hg1 Br1 93.42(3) . 1_455 ?
N2 Hg1 Br1 149.44(14) . 1_455 ?
C1 N1 C5 117.9(7) . . ?
C1 N1 Hg1 120.0(5) . . ?
C5 N1 Hg1 121.7(5) . . ?
C6 N2 N2 112.1(8) . 2_655 ?
C6 N2 Hg1 109.6(5) . . ?
N2 N2 Hg1 138.3(7) 2_655 . ?

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 C3 1.2(13) . . . . ?
C1 C2 C3 C4 0.9(13) . . . . ?
C2 C3 C4 C5 -1.4(13) . . . . ?
C3 C4 C5 N1 -0.1(12) . . . . ?
C3 C4 C5 C6 -179.8(7) . . . . ?
N1 C5 C6 N2 0.0(11) . . . . ?
C4 C5 C6 N2 179.7(7) . . . . ?
Hg1 Br1 Hg1 N1 88.82(16) 1_655 . . . ?
Hg1 Br1 Hg1 Br2 -86.03(3) 1_655 . . . ?
Hg1 Br1 Hg1 N2 20.52(15) 1_655 . . . ?
Hg1 Br1 Hg1 Br1 180.0 1_655 . . 1_455 ?
C2 C1 N1 C5 -2.7(11) . . . . ?
C2 C1 N1 Hg1 -175.1(6) . . . . ?
C4 C5 N1 C1 2.1(11) . . . . ?
C6 C5 N1 C1 -178.1(7) . . . . ?
C4 C5 N1 Hg1 174.4(6) . . . . ?
C6 C5 N1 Hg1 -5.8(9) . . . . ?
Br2 Hg1 N1 C1 -120.6(5) . . . . ?
Br1 Hg1 N1 C1 68.5(6) . . . . ?
N2 Hg1 N1 C1 177.8(6) . . . . ?
Br1 Hg1 N1 C1 -25.0(6) 1_455 . . . ?
Br2 Hg1 N1 C5 67.3(7) . . . . ?
Br1 Hg1 N1 C5 -103.7(5) . . . . ?
N2 Hg1 N1 C5 5.7(5) . . . . ?
Br1 Hg1 N1 C5 162.8(5) 1_455 . . . ?
C5 C6 N2 N2 -178.1(8) . . . 2_655 ?
C5 C6 N2 Hg1 4.5(9) . . . . ?
N1 Hg1 N2 C6 -5.2(5) . . . . ?
Br2 Hg1 N2 C6 -158.1(5) . . . . ?
Br1 Hg1 N2 C6 81.7(5) . . . . ?
Br1 Hg1 N2 C6 -54.9(7) 1_455 . . . ?
N1 Hg1 N2 N2 178.5(11) . . . 2_655 ?
Br2 Hg1 N2 N2 25.5(10) . . . 2_655 ?
Br1 Hg1 N2 N2 -94.6(10) . . . 2_655 ?
Br1 Hg1 N2 N2 128.8(9) 1_455 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        28.28

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         4.465

_refine_diff_density_min         -2.698

_refine_diff_density_rms         0.396



