
data_global


data_c:\determination\solution\d56\khd56
#TrackingRef '2Br-HgBr2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Br4 Hg1 N6 O2'
_chemical_formula_weight         916.60

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   15.139(4)
_cell_length_b                   4.0242(7)
_cell_length_c                   20.829(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.99(2)
_cell_angle_gamma                90.00
_cell_volume                     1268.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      29.39

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    12.397
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9518
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         29.39
_reflns_number_total             3424
_reflns_number_gt                2101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.1109P)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         3424
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.004
_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 0.1932(8) 0.270(4) 0.1801(6) 0.062(4) Uani 1 1 d . . .
H1 H 0.1832 0.3809 0.2184 0.074 Uiso 1 1 calc R . .
C2 C 0.1248(7) 0.217(4) 0.1402(5) 0.053(3) Uani 1 1 d . . .
H2 H 0.0688 0.2880 0.1516 0.063 Uiso 1 1 calc R . .
C3 C 0.2197(7) -0.043(3) 0.0725(5) 0.046(3) Uani 1 1 d . . .
H3 H 0.2299 -0.1581 0.0347 0.055 Uiso 1 1 calc R . .
C4 C 0.2871(7) 0.012(3) 0.1125(5) 0.045(2) Uani 1 1 d . . .
C5 C 0.3781(7) -0.109(3) 0.0953(5) 0.047(2) Uani 1 1 d . . .
C6 C 0.5328(7) -0.058(3) 0.1336(6) 0.047(3) Uani 1 1 d . . .
C7 C 0.5845(7) 0.053(3) 0.1867(6) 0.051(3) Uani 1 1 d . . .
C8 C 0.6786(7) 0.011(4) 0.1893(6) 0.053(3) Uani 1 1 d . . .
H8 H 0.7120 0.0842 0.2243 0.064 Uiso 1 1 calc R . .
C9 C 0.7172(9) -0.142(4) 0.1386(9) 0.085(6) Uani 1 1 d . . .
H9 H 0.7781 -0.1713 0.1388 0.102 Uiso 1 1 calc R . .
C10 C 0.6628(8) -0.262(4) 0.0824(6) 0.057(3) Uani 1 1 d . . .
H10 H 0.6887 -0.3635 0.0473 0.068 Uiso 1 1 calc R . .
C11 C 0.5759(7) -0.217(3) 0.0850(5) 0.049(3) Uani 1 1 d . . .
H11 H 0.5416 -0.2999 0.0512 0.059 Uiso 1 1 calc R . .
N1 N 0.2744(6) 0.173(3) 0.1677(5) 0.053(2) Uani 1 1 d . . .
N2 N 0.1357(6) 0.063(3) 0.0846(5) 0.055(3) Uani 1 1 d . . .
N3 N 0.4419(6) -0.003(3) 0.1386(5) 0.052(2) Uani 1 1 d . . .
H3B H 0.4244 0.1052 0.1716 0.063 Uiso 1 1 calc R . .
O1 O 0.3885(6) -0.300(3) 0.0515(5) 0.068(3) Uani 1 1 d . . .
Hg1 Hg 0.0000 0.0000 0.0000 0.0484(2) Uani 1 2 d S . .
Br1 Br -0.08932(7) 0.3779(3) 0.06722(6) 0.0506(3) Uani 1 1 d . . .
Br2 Br 0.53267(8) 0.2643(4) 0.25808(6) 0.0580(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.320(15) . ?
C1 C2 1.333(15) . ?
C1 H1 0.9300 . ?
C2 N2 1.326(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.324(15) . ?
C3 N2 1.369(14) . ?
C3 H3 0.9300 . ?
C4 N1 1.336(15) . ?
C4 C5 1.510(15) . ?
C5 O1 1.206(15) . ?
C5 N3 1.379(15) . ?
C6 C11 1.373(17) . ?
C6 N3 1.399(14) . ?
C6 C7 1.415(18) . ?
C7 C8 1.435(15) . ?
C7 Br2 1.895(13) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.50(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.331(16) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N2 Hg1 2.695(10) . ?
N3 H3B 0.8600 . ?
Hg1 Br1 2.4832(12) . ?
Hg1 Br1 2.4832(12) 3 ?
Hg1 N2 2.695(10) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(12) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N2 C2 C1 120.9(11) . . ?
N2 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 N2 122.7(10) . . ?
C4 C3 H3 118.6 . . ?
N2 C3 H3 118.6 . . ?
C3 C4 N1 120.1(10) . . ?
C3 C4 C5 119.5(10) . . ?
N1 C4 C5 120.4(10) . . ?
O1 C5 N3 126.3(10) . . ?
O1 C5 C4 121.1(10) . . ?
N3 C5 C4 112.2(10) . . ?
C11 C6 N3 127.5(10) . . ?
C11 C6 C7 117.4(10) . . ?
N3 C6 C7 115.1(10) . . ?
C6 C7 C8 121.8(11) . . ?
C6 C7 Br2 121.5(8) . . ?
C8 C7 Br2 116.6(9) . . ?
C9 C8 C7 117.6(12) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C8 C9 C10 120.9(11) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 117.0(11) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C10 C11 C6 125.2(11) . . ?
C10 C11 H11 117.4 . . ?
C6 C11 H11 117.4 . . ?
C1 N1 C4 117.3(10) . . ?
C2 N2 C3 115.8(10) . . ?
C2 N2 Hg1 120.7(7) . . ?
C3 N2 Hg1 123.4(8) . . ?
C5 N3 C6 125.6(10) . . ?
C5 N3 H3B 117.2 . . ?
C6 N3 H3B 117.2 . . ?
Br1 Hg1 Br1 180.0 . 3 ?
Br1 Hg1 N2 90.6(2) . 3 ?
Br1 Hg1 N2 89.4(2) 3 3 ?
Br1 Hg1 N2 89.4(2) . . ?
Br1 Hg1 N2 90.6(2) 3 . ?
N2 Hg1 N2 179.999(1) 3 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -1(2) . . . . ?
N2 C3 C4 N1 1.0(19) . . . . ?
N2 C3 C4 C5 -179.2(12) . . . . ?
C3 C4 C5 O1 -12.3(19) . . . . ?
N1 C4 C5 O1 167.4(13) . . . . ?
C3 C4 C5 N3 174.0(12) . . . . ?
N1 C4 C5 N3 -6.3(17) . . . . ?
C11 C6 C7 C8 1.6(18) . . . . ?
N3 C6 C7 C8 178.9(11) . . . . ?
C11 C6 C7 Br2 -178.1(9) . . . . ?
N3 C6 C7 Br2 -0.7(15) . . . . ?
C6 C7 C8 C9 0.1(19) . . . . ?
Br2 C7 C8 C9 179.8(10) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C6 3(2) . . . . ?
N3 C6 C11 C10 179.9(13) . . . . ?
C7 C6 C11 C10 -3(2) . . . . ?
C2 C1 N1 C4 0(2) . . . . ?
C3 C4 N1 C1 0.2(19) . . . . ?
C5 C4 N1 C1 -179.5(13) . . . . ?
C1 C2 N2 C3 2(2) . . . . ?
C1 C2 N2 Hg1 -175.0(11) . . . . ?
C4 C3 N2 C2 -2.1(18) . . . . ?
C4 C3 N2 Hg1 174.7(9) . . . . ?
O1 C5 N3 C6 11(2) . . . . ?
C4 C5 N3 C6 -175.9(11) . . . . ?
C11 C6 N3 C5 1(2) . . . . ?
C7 C6 N3 C5 -175.5(12) . . . . ?
C2 N2 Hg1 Br1 8.7(10) . . . . ?
C3 N2 Hg1 Br1 -168.0(9) . . . . ?
C2 N2 Hg1 Br1 -171.3(10) . . . 3 ?
C3 N2 Hg1 Br1 12.0(9) . . . 3 ?
C2 N2 Hg1 N2 -39.8(16) . . . 3 ?
C3 N2 Hg1 N2 143.6(7) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        29.39
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.324

data_609h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Br2 Cl2 Hg1 N6 O2'
_chemical_formula_sum            'C22 H16 Br2 Cl2 Hg1 N6 O2'
_chemical_formula_weight         827.70

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'
Cl Cl 0.1484 0.1585 '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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.8401(2)
_cell_length_b                   3.8870(2)
_cell_length_c                   20.9156(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5320(10)
_cell_angle_gamma                90.00
_cell_volume                     1206.40(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    9.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   'SADABS (Sheldric, 1998a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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  'APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21741
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         42.71
_reflns_number_total             7977
_reflns_number_gt                5773
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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)+(0.0263P)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         7977
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.0000 0.0000 0.0000 0.02087(3) Uani 1 2 d S . .
Br1 Br 0.538860(14) 0.25838(6) 0.258192(9) 0.02582(4) Uani 1 1 d . . .
Cl1 Cl -0.08584(3) 0.39261(14) 0.06175(2) 0.02419(9) Uani 1 1 d . . .
N3 N 0.44423(12) -0.0112(5) 0.13752(8) 0.0231(3) Uani 1 1 d . . .
H3A H 0.4259 0.1081 0.1695 0.028 Uiso 1 1 calc R . .
C4 C 0.28595(13) 0.0003(5) 0.11366(9) 0.0204(3) Uani 1 1 d . . .
C5 C 0.37909(12) -0.1274(6) 0.09696(9) 0.0216(3) Uani 1 1 d . . .
N1 N 0.27376(11) 0.1591(5) 0.16983(8) 0.0250(3) Uani 1 1 d . . .
C6 C 0.53769(13) -0.0611(5) 0.13390(9) 0.0198(3) Uani 1 1 d . . .
C7 C 0.59215(13) 0.0547(5) 0.18499(9) 0.0197(3) Uani 1 1 d . . .
C11 C 0.57963(13) -0.2150(5) 0.08202(9) 0.0233(4) Uani 1 1 d . . .
H11 H 0.5452 -0.2946 0.0477 0.028 Uiso 1 1 calc R . .
C3 C 0.21550(13) -0.0564(5) 0.07066(10) 0.0227(4) Uani 1 1 d . . .
H3 H 0.2267 -0.1685 0.0323 0.027 Uiso 1 1 calc R . .
C2 C 0.11902(13) 0.2029(6) 0.13996(9) 0.0240(4) Uani 1 1 d . . .
H2 H 0.0615 0.2767 0.1507 0.029 Uiso 1 1 calc R . .
C8 C 0.68520(14) 0.0213(5) 0.18409(11) 0.0242(4) Uani 1 1 d . . .
H8 H 0.7201 0.1010 0.2182 0.029 Uiso 1 1 calc R . .
C10 C 0.67287(13) -0.2500(6) 0.08141(10) 0.0262(4) Uani 1 1 d . . .
H10 H 0.7002 -0.3544 0.0466 0.031 Uiso 1 1 calc R . .
C9 C 0.72579(13) -0.1321(6) 0.13179(11) 0.0271(4) Uani 1 1 d . . .
H9 H 0.7881 -0.1557 0.1306 0.033 Uiso 1 1 calc R . .
N2 N 0.13158(12) 0.0485(4) 0.08386(9) 0.0236(3) Uani 1 1 d . . .
C1 C 0.18941(14) 0.2563(6) 0.18276(9) 0.0270(4) Uani 1 1 d . . .
H1 H 0.1777 0.3629 0.2216 0.032 Uiso 1 1 calc R . .
O1 O 0.38942(10) -0.3189(5) 0.05166(8) 0.0321(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.3770(5) 3 ?
Hg1 Cl1 2.3770(5) . ?
Hg1 N2 2.6195(18) 3 ?
Hg1 N2 2.6195(18) . ?
Hg1 Cl1 2.9824(5) 3_565 ?
Hg1 Cl1 2.9825(5) 1_545 ?
Br1 C7 1.9023(19) . ?
Cl1 Hg1 2.9825(5) 1_565 ?
N3 C5 1.357(3) . ?
N3 C6 1.403(3) . ?
N3 H3A 0.8600 . ?
C4 N1 1.341(3) . ?
C4 C3 1.390(3) . ?
C4 C5 1.513(3) . ?
C5 O1 1.216(3) . ?
N1 C1 1.338(3) . ?
C6 C11 1.391(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.387(3) . ?
C11 C10 1.391(3) . ?
C11 H11 0.9300 . ?
C3 N2 1.341(3) . ?
C3 H3 0.9300 . ?
C2 N2 1.332(3) . ?
C2 C1 1.385(3) . ?
C2 H2 0.9300 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9300 . ?
C10 C9 1.386(3) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hg1 Cl1 180.00(3) 3 . ?
Cl1 Hg1 N2 89.42(4) 3 3 ?
Cl1 Hg1 N2 90.58(4) . 3 ?
Cl1 Hg1 N2 90.58(4) 3 . ?
Cl1 Hg1 N2 89.42(4) . . ?
N2 Hg1 N2 180.00(8) 3 . ?
Cl1 Hg1 Cl1 92.275(15) 3 3_565 ?
Cl1 Hg1 Cl1 87.725(15) . 3_565 ?
N2 Hg1 Cl1 94.92(4) 3 3_565 ?
N2 Hg1 Cl1 85.08(4) . 3_565 ?
Cl1 Hg1 Cl1 87.725(15) 3 1_545 ?
Cl1 Hg1 Cl1 92.275(15) . 1_545 ?
N2 Hg1 Cl1 85.08(4) 3 1_545 ?
N2 Hg1 Cl1 94.92(4) . 1_545 ?
Cl1 Hg1 Cl1 180.00(2) 3_565 1_545 ?
Hg1 Cl1 Hg1 92.275(15) . 1_565 ?
C5 N3 C6 128.23(17) . . ?
C5 N3 H3A 115.9 . . ?
C6 N3 H3A 115.9 . . ?
N1 C4 C3 122.21(18) . . ?
N1 C4 C5 118.97(17) . . ?
C3 C4 C5 118.82(17) . . ?
O1 C5 N3 126.62(18) . . ?
O1 C5 C4 120.19(17) . . ?
N3 C5 C4 113.18(17) . . ?
C1 N1 C4 116.18(17) . . ?
C11 C6 N3 123.44(18) . . ?
C11 C6 C7 118.15(18) . . ?
N3 C6 C7 118.41(17) . . ?
C8 C7 C6 121.63(18) . . ?
C8 C7 Br1 118.11(15) . . ?
C6 C7 Br1 120.26(15) . . ?
C10 C11 C6 120.11(19) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
N2 C3 C4 120.84(18) . . ?
N2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N2 C2 C1 121.73(18) . . ?
N2 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C7 C8 C9 119.34(19) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C10 C11 121.16(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C9 C8 119.61(18) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C2 N2 C3 117.12(18) . . ?
C2 N2 Hg1 120.83(13) . . ?
C3 N2 Hg1 121.87(13) . . ?
N1 C1 C2 121.90(18) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?

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 Hg1 Cl1 Hg1 -94.90(4) 3 . . 1_565 ?
N2 Hg1 Cl1 Hg1 85.10(4) . . . 1_565 ?
Cl1 Hg1 Cl1 Hg1 0.0 3_565 . . 1_565 ?
Cl1 Hg1 Cl1 Hg1 180.0 1_545 . . 1_565 ?
C6 N3 C5 O1 5.5(4) . . . . ?
C6 N3 C5 C4 -175.69(18) . . . . ?
N1 C4 C5 O1 168.2(2) . . . . ?
C3 C4 C5 O1 -10.7(3) . . . . ?
N1 C4 C5 N3 -10.7(3) . . . . ?
C3 C4 C5 N3 170.37(18) . . . . ?
C3 C4 N1 C1 0.9(3) . . . . ?
C5 C4 N1 C1 -177.93(19) . . . . ?
C5 N3 C6 C11 7.2(3) . . . . ?
C5 N3 C6 C7 -173.7(2) . . . . ?
C11 C6 C7 C8 0.6(3) . . . . ?
N3 C6 C7 C8 -178.50(18) . . . . ?
C11 C6 C7 Br1 -178.65(14) . . . . ?
N3 C6 C7 Br1 2.2(2) . . . . ?
N3 C6 C11 C10 178.87(19) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
N1 C4 C3 N2 0.3(3) . . . . ?
C5 C4 C3 N2 179.14(18) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
Br1 C7 C8 C9 178.83(16) . . . . ?
C6 C11 C10 C9 -0.3(3) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C1 C2 N2 C3 0.6(3) . . . . ?
C1 C2 N2 Hg1 -174.61(16) . . . . ?
C4 C3 N2 C2 -1.0(3) . . . . ?
C4 C3 N2 Hg1 174.10(14) . . . . ?
Cl1 Hg1 N2 C2 -168.85(15) 3 . . . ?
Cl1 Hg1 N2 C2 11.15(15) . . . . ?
Cl1 Hg1 N2 C2 98.92(15) 3_565 . . . ?
Cl1 Hg1 N2 C2 -81.08(15) 1_545 . . . ?
Cl1 Hg1 N2 C3 16.20(16) 3 . . . ?
Cl1 Hg1 N2 C3 -163.80(16) . . . . ?
Cl1 Hg1 N2 C3 -76.03(15) 3_565 . . . ?
Cl1 Hg1 N2 C3 103.97(15) 1_545 . . . ?
C4 N1 C1 C2 -1.4(3) . . . . ?
N2 C2 C1 N1 0.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.181

data_c:\determination\solution\d53-2\khd53-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Br2 Hg1 I2 N6 O2'
_chemical_formula_weight         1010.60

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.5526(8)
_cell_length_b                   4.4302(3)
_cell_length_c                   22.2992(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.631(5)
_cell_angle_gamma                90.00
_cell_volume                     1338.78(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10371
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      29.19

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    11.071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'STOE IPDS IIT'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10371
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         29.19
_reflns_number_total             3582
_reflns_number_gt                2671
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0570P)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         3582
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.008
_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 -0.1588(5) 0.343(2) 0.2966(3) 0.0577(19) Uani 1 1 d . . .
H1 H -0.2202 0.4004 0.2814 0.069 Uiso 1 1 calc R . .
C2 C -0.1272(5) 0.4607(19) 0.3511(3) 0.0559(17) Uani 1 1 d . . .
H2 H -0.1684 0.5917 0.3716 0.067 Uiso 1 1 calc R . .
C3 C 0.0157(5) 0.208(2) 0.3420(3) 0.0544(17) Uani 1 1 d . . .
H3 H 0.0784 0.1594 0.3563 0.065 Uiso 1 1 calc R . .
C4 C -0.0159(4) 0.0895(16) 0.2883(2) 0.0408(12) Uani 1 1 d . . .
C5 C 0.0507(4) -0.1303(17) 0.2560(3) 0.0447(14) Uani 1 1 d . . .
C6 C 0.0528(4) -0.4312(16) 0.1624(2) 0.0402(12) Uani 1 1 d . . .
C7 C -0.0042(4) -0.5262(17) 0.1134(3) 0.0468(15) Uani 1 1 d . . .
C8 C 0.0317(5) -0.715(2) 0.0707(3) 0.0593(18) Uani 1 1 d . . .
H8 H -0.0072 -0.7665 0.0376 0.071 Uiso 1 1 calc R . .
C9 C 0.1265(5) -0.829(2) 0.0768(3) 0.0608(19) Uani 1 1 d . . .
H9 H 0.1515 -0.9611 0.0484 0.073 Uiso 1 1 calc R . .
C10 C 0.1828(5) -0.743(2) 0.1254(3) 0.0547(16) Uani 1 1 d . . .
H10 H 0.2465 -0.8187 0.1296 0.066 Uiso 1 1 calc R . .
C11 C 0.1475(4) -0.5507(17) 0.1675(3) 0.0489(15) Uani 1 1 d . . .
H11 H 0.1872 -0.4981 0.2001 0.059 Uiso 1 1 calc R . .
N1 N -0.1044(4) 0.1531(15) 0.2654(2) 0.0507(14) Uani 1 1 d . . .
N2 N -0.0410(4) 0.3928(18) 0.3745(2) 0.0588(16) Uani 1 1 d . . .
N3 N 0.0119(3) -0.2275(15) 0.2034(2) 0.0451(12) Uani 1 1 d . . .
H3B H -0.0450 -0.1554 0.1937 0.054 Uiso 1 1 calc R . .
O1 O 0.1273(4) -0.2083(18) 0.2784(2) 0.0757(19) Uani 1 1 d . . .
Hg1 Hg 0.0000 0.5000 0.5000 0.05396(14) Uani 1 2 d S . .
Br1 Br -0.13568(5) -0.3790(3) 0.10377(4) 0.0721(3) Uani 1 1 d . . .
I1 I 0.15355(3) 0.14649(11) 0.493851(19) 0.04888(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.323(9) . ?
C1 C2 1.385(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.309(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.340(10) . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 N1 1.329(7) . ?
C4 C5 1.515(9) . ?
C5 O1 1.199(7) . ?
C5 N3 1.352(8) . ?
C6 C11 1.392(8) . ?
C6 C7 1.396(8) . ?
C6 N3 1.402(8) . ?
C7 C8 1.361(10) . ?
C7 Br1 1.908(6) . ?
C8 C9 1.386(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N3 H3B 0.8600 . ?
Hg1 I1 2.6092(4) . ?
Hg1 I1 2.6093(4) 3_566 ?

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 122.2(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N2 C2 C1 122.0(7) . . ?
N2 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N2 C3 C4 122.0(6) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C3 121.8(6) . . ?
N1 C4 C5 119.6(5) . . ?
C3 C4 C5 118.6(5) . . ?
O1 C5 N3 126.7(7) . . ?
O1 C5 C4 120.4(6) . . ?
N3 C5 C4 112.9(5) . . ?
C11 C6 C7 116.8(6) . . ?
C11 C6 N3 124.3(5) . . ?
C7 C6 N3 118.9(5) . . ?
C8 C7 C6 122.3(6) . . ?
C8 C7 Br1 118.1(5) . . ?
C6 C7 Br1 119.6(5) . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C1 N1 C4 116.0(5) . . ?
C2 N2 C3 116.0(6) . . ?
C5 N3 C6 128.2(5) . . ?
C5 N3 H3B 115.9 . . ?
C6 N3 H3B 115.9 . . ?
I1 Hg1 I1 179.999(19) . 3_566 ?

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 0.9(13) . . . . ?
N2 C3 C4 N1 0.6(12) . . . . ?
N2 C3 C4 C5 -176.8(7) . . . . ?
N1 C4 C5 O1 -174.1(7) . . . . ?
C3 C4 C5 O1 3.3(11) . . . . ?
N1 C4 C5 N3 3.5(9) . . . . ?
C3 C4 C5 N3 -179.1(7) . . . . ?
C11 C6 C7 C8 -3.2(10) . . . . ?
N3 C6 C7 C8 177.5(7) . . . . ?
C11 C6 C7 Br1 179.0(5) . . . . ?
N3 C6 C7 Br1 -0.4(9) . . . . ?
C6 C7 C8 C9 2.9(12) . . . . ?
Br1 C7 C8 C9 -179.2(6) . . . . ?
C7 C8 C9 C10 -1.4(13) . . . . ?
C8 C9 C10 C11 0.2(13) . . . . ?
C9 C10 C11 C6 -0.5(12) . . . . ?
C7 C6 C11 C10 1.9(10) . . . . ?
N3 C6 C11 C10 -178.8(7) . . . . ?
C2 C1 N1 C4 -2.4(12) . . . . ?
C3 C4 N1 C1 1.7(11) . . . . ?
C5 C4 N1 C1 179.0(6) . . . . ?
C1 C2 N2 C3 1.4(12) . . . . ?
C4 C3 N2 C2 -2.1(12) . . . . ?
O1 C5 N3 C6 -2.2(13) . . . . ?
C4 C5 N3 C6 -179.6(6) . . . . ?
C11 C6 N3 C5 -5.9(11) . . . . ?
C7 C6 N3 C5 173.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        29.19
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.273

data_global

# Attachment '2Cl-HgBr2.cif'


data_kh357-2
#TrackingRef '2Cl-HgBr2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Br2 Cl Hg N3 O, C11 H8 Cl N3 O'
_chemical_formula_sum            'C22 H16 Br2 Cl2 Hg1 N6 O2'
_chemical_formula_weight         827.70

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'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.5572(7)
_cell_length_b                   7.3163(4)
_cell_length_c                   24.0305(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.012(4)
_cell_angle_gamma                90.00
_cell_volume                     2512.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    9.554
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_T_max  0.095
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30859
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         29.30
_reflns_number_total             6770
_reflns_number_gt                5741
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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)+(0.0928P)²+3.8292P] 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       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6770
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.2944(5) 0.3397(14) 0.0261(3) 0.057(2) Uani 1 1 d . . .
H1 H 0.2305 0.3326 0.0117 0.068 Uiso 1 1 calc R . .
C2 C 0.3260(5) 0.4139(12) 0.0801(3) 0.0478(15) Uani 1 1 d . . .
H2 H 0.2825 0.4598 0.1003 0.057 Uiso 1 1 calc R . .
C3 C 0.4764(4) 0.3581(10) 0.0721(3) 0.0383(13) Uani 1 1 d . . .
H3 H 0.5402 0.3607 0.0870 0.046 Uiso 1 1 calc R . .
C4 C 0.4453(5) 0.2900(9) 0.0183(3) 0.0371(12) Uani 1 1 d . . .
C5 C 0.5160(5) 0.2270(9) -0.0159(3) 0.0383(12) Uani 1 1 d . . .
C6 C 0.5201(5) 0.0864(9) -0.1097(3) 0.0392(12) Uani 1 1 d . . .
C7 C 0.4647(5) 0.0095(9) -0.1568(3) 0.0394(13) Uani 1 1 d . . .
C8 C 0.5002(6) -0.0569(11) -0.2025(3) 0.0492(16) Uani 1 1 d . . .
H8 H 0.4609 -0.1067 -0.2339 0.059 Uiso 1 1 calc R . .
C9 C 0.5965(6) -0.0464(11) -0.1999(4) 0.0521(18) Uani 1 1 d . . .
H9 H 0.6224 -0.0890 -0.2299 0.063 Uiso 1 1 calc R . .
C10 C 0.6534(6) 0.0268(12) -0.1528(4) 0.0550(19) Uani 1 1 d . . .
H10 H 0.7177 0.0320 -0.1512 0.066 Uiso 1 1 calc R . .
C11 C 0.6165(5) 0.0926(11) -0.1081(3) 0.0455(14) Uani 1 1 d . . .
H11 H 0.6560 0.1413 -0.0765 0.055 Uiso 1 1 calc R . .
C12 C 0.6392(5) 0.3141(15) 0.3990(3) 0.059(2) Uani 1 1 d . . .
H12 H 0.7033 0.3133 0.4131 0.071 Uiso 1 1 calc R . .
C13 C 0.6075(5) 0.3377(14) 0.3420(3) 0.0553(19) Uani 1 1 d . . .
H13 H 0.6510 0.3528 0.3186 0.066 Uiso 1 1 calc R . .
C14 C 0.4581(5) 0.3140(13) 0.3540(3) 0.0514(17) Uani 1 1 d . . .
H14 H 0.3941 0.3099 0.3397 0.062 Uiso 1 1 calc R . .
C15 C 0.4912(5) 0.2929(11) 0.4123(3) 0.0442(15) Uani 1 1 d . . .
C16 C 0.4218(5) 0.2668(12) 0.4508(3) 0.0472(16) Uani 1 1 d . . .
C17 C 0.4245(5) 0.2183(10) 0.5540(3) 0.0417(14) Uani 1 1 d . . .
C18 C 0.4846(5) 0.2011(11) 0.6068(3) 0.0444(15) Uani 1 1 d . . .
C19 C 0.4494(6) 0.1720(12) 0.6556(3) 0.0555(18) Uani 1 1 d . . .
H19 H 0.4902 0.1621 0.6903 0.067 Uiso 1 1 calc R . .
C20 C 0.3562(6) 0.1577(13) 0.6533(4) 0.0579(19) Uani 1 1 d . . .
H20 H 0.3328 0.1371 0.6862 0.070 Uiso 1 1 calc R . .
C21 C 0.2955(6) 0.1743(13) 0.6011(4) 0.059(2) Uani 1 1 d . . .
H21 H 0.2313 0.1641 0.5993 0.071 Uiso 1 1 calc R . .
C22 C 0.3296(5) 0.2059(12) 0.5520(4) 0.0533(17) Uani 1 1 d . . .
H22 H 0.2883 0.2187 0.5176 0.064 Uiso 1 1 calc R . .
N1 N 0.3551(4) 0.2788(10) -0.0050(3) 0.0464(13) Uani 1 1 d . . .
N2 N 0.4158(4) 0.4204(9) 0.1030(2) 0.0433(12) Uani 1 1 d . . .
N3 N 0.4769(4) 0.1535(9) -0.0665(2) 0.0421(12) Uani 1 1 d . . .
H3A H 0.4168 0.1472 -0.0732 0.050 Uiso 1 1 calc R . .
N4 N 0.5811(4) 0.2925(11) 0.4344(3) 0.0527(15) Uani 1 1 d . . .
N5 N 0.5173(4) 0.3399(10) 0.3187(3) 0.0522(15) Uani 1 1 d . . .
N6 N 0.4649(4) 0.2486(11) 0.5059(2) 0.0500(15) Uani 1 1 d . . .
H6A H 0.5249 0.2567 0.5123 0.060 Uiso 1 1 calc R . .
Hg1 Hg 0.46632(2) 0.52362(4) 0.209335(12) 0.04699(14) Uani 1 1 d . . .
Br1 Br 0.63072(6) 0.53612(13) 0.20324(4) 0.0565(2) Uani 1 1 d . . .
Br2 Br 0.30961(7) 0.54778(16) 0.22850(4) 0.0667(3) Uani 1 1 d . . .
O1 O 0.5999(4) 0.2420(10) 0.0025(2) 0.0590(15) Uani 1 1 d . . .
O2 O 0.3382(4) 0.2619(14) 0.4337(3) 0.079(2) Uani 1 1 d . . .
Cl1 Cl 0.34416(13) -0.0148(3) -0.16016(10) 0.0549(5) Uani 1 1 d . . .
Cl2 Cl 0.60490(14) 0.2180(4) 0.61116(9) 0.0698(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(9) . ?
C1 C2 1.400(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.320(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.336(8) . ?
C3 C4 1.379(9) . ?
C3 H3 0.9300 . ?
C4 N1 1.328(9) . ?
C4 C5 1.506(9) . ?
C5 O1 1.223(8) . ?
C5 N3 1.353(8) . ?
C6 C7 1.378(10) . ?
C6 C11 1.397(10) . ?
C6 N3 1.401(8) . ?
C7 C8 1.388(10) . ?
C7 Cl1 1.750(7) . ?
C8 C9 1.395(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.319(10) . ?
C12 C13 1.371(11) . ?
C12 H12 0.9300 . ?
C13 N5 1.324(9) . ?
C13 H13 0.9300 . ?
C14 N5 1.332(9) . ?
C14 C15 1.400(9) . ?
C14 H14 0.9300 . ?
C15 N4 1.315(9) . ?
C15 C16 1.507(10) . ?
C16 O2 1.209(9) . ?
C16 N6 1.359(9) . ?
C17 C22 1.377(10) . ?
C17 C18 1.401(9) . ?
C17 N6 1.411(8) . ?
C18 C19 1.384(10) . ?
C18 Cl2 1.739(7) . ?
C19 C20 1.351(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N2 Hg1 2.631(5) . ?
N3 H3A 0.8600 . ?
N6 H6A 0.8600 . ?
Hg1 Br2 2.4184(9) . ?
Hg1 Br1 2.4273(9) . ?

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 120.8(7) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N2 C2 C1 121.6(7) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N2 C3 C4 120.7(6) . . ?
N2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N1 C4 C3 122.6(6) . . ?
N1 C4 C5 118.4(6) . . ?
C3 C4 C5 119.0(6) . . ?
O1 C5 N3 125.5(6) . . ?
O1 C5 C4 121.0(6) . . ?
N3 C5 C4 113.5(6) . . ?
C7 C6 C11 117.6(6) . . ?
C7 C6 N3 118.4(6) . . ?
C11 C6 N3 123.9(6) . . ?
C6 C7 C8 123.0(7) . . ?
C6 C7 Cl1 120.3(5) . . ?
C8 C7 Cl1 116.7(6) . . ?
C7 C8 C9 117.9(7) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N4 C12 C13 121.7(7) . . ?
N4 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
N5 C13 C12 122.7(7) . . ?
N5 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N5 C14 C15 120.8(7) . . ?
N5 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N4 C15 C14 122.0(7) . . ?
N4 C15 C16 118.9(6) . . ?
C14 C15 C16 119.1(6) . . ?
O2 C16 N6 125.2(7) . . ?
O2 C16 C15 122.9(7) . . ?
N6 C16 C15 111.9(6) . . ?
C22 C17 C18 118.4(6) . . ?
C22 C17 N6 123.6(6) . . ?
C18 C17 N6 118.0(6) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 Cl2 119.4(6) . . ?
C17 C18 Cl2 119.7(5) . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.9(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C17 C22 C21 120.1(8) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C4 N1 C1 116.7(6) . . ?
C2 N2 C3 117.5(6) . . ?
C2 N2 Hg1 119.1(4) . . ?
C3 N2 Hg1 123.1(4) . . ?
C5 N3 C6 129.4(6) . . ?
C5 N3 H3A 115.3 . . ?
C6 N3 H3A 115.3 . . ?
C15 N4 C12 116.8(7) . . ?
C13 N5 C14 116.1(7) . . ?
C16 N6 C17 128.9(6) . . ?
C16 N6 H6A 115.6 . . ?
C17 N6 H6A 115.6 . . ?
Br2 Hg1 Br1 170.25(4) . . ?
Br2 Hg1 N2 96.16(13) . . ?
Br1 Hg1 N2 92.74(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 N2 -2.5(15) . . . . ?
N2 C3 C4 N1 -1.5(11) . . . . ?
N2 C3 C4 C5 177.9(6) . . . . ?
N1 C4 C5 O1 176.6(7) . . . . ?
C3 C4 C5 O1 -2.8(11) . . . . ?
N1 C4 C5 N3 -4.1(9) . . . . ?
C3 C4 C5 N3 176.5(6) . . . . ?
C11 C6 C7 C8 -1.6(11) . . . . ?
N3 C6 C7 C8 178.3(7) . . . . ?
C11 C6 C7 Cl1 176.4(6) . . . . ?
N3 C6 C7 Cl1 -3.7(9) . . . . ?
C6 C7 C8 C9 0.7(11) . . . . ?
Cl1 C7 C8 C9 -177.3(6) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C8 C9 C10 C11 -0.7(13) . . . . ?
C9 C10 C11 C6 -0.1(13) . . . . ?
C7 C6 C11 C10 1.3(11) . . . . ?
N3 C6 C11 C10 -178.7(7) . . . . ?
N4 C12 C13 N5 -0.2(17) . . . . ?
N5 C14 C15 N4 -2.0(14) . . . . ?
N5 C14 C15 C16 179.1(8) . . . . ?
N4 C15 C16 O2 -178.5(9) . . . . ?
C14 C15 C16 O2 0.5(14) . . . . ?
N4 C15 C16 N6 1.0(12) . . . . ?
C14 C15 C16 N6 -179.9(8) . . . . ?
C22 C17 C18 C19 0.1(12) . . . . ?
N6 C17 C18 C19 179.7(8) . . . . ?
C22 C17 C18 Cl2 -179.4(6) . . . . ?
N6 C17 C18 Cl2 0.2(10) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
Cl2 C18 C19 C20 -179.8(7) . . . . ?
C18 C19 C20 C21 -0.6(14) . . . . ?
C19 C20 C21 C22 -0.3(14) . . . . ?
C18 C17 C22 C21 -1.0(12) . . . . ?
N6 C17 C22 C21 179.4(8) . . . . ?
C20 C21 C22 C17 1.1(14) . . . . ?
C3 C4 N1 C1 0.9(12) . . . . ?
C5 C4 N1 C1 -178.6(7) . . . . ?
C2 C1 N1 C4 1.1(13) . . . . ?
C1 C2 N2 C3 1.9(12) . . . . ?
C1 C2 N2 Hg1 -172.3(7) . . . . ?
C4 C3 N2 C2 0.0(11) . . . . ?
C4 C3 N2 Hg1 173.9(5) . . . . ?
O1 C5 N3 C6 -2.8(13) . . . . ?
C4 C5 N3 C6 177.9(7) . . . . ?
C7 C6 N3 C5 176.9(7) . . . . ?
C11 C6 N3 C5 -3.2(12) . . . . ?
C14 C15 N4 C12 0.4(14) . . . . ?
C16 C15 N4 C12 179.4(8) . . . . ?
C13 C12 N4 C15 0.6(15) . . . . ?
C12 C13 N5 C14 -1.3(15) . . . . ?
C15 C14 N5 C13 2.3(13) . . . . ?
O2 C16 N6 C17 1.0(16) . . . . ?
C15 C16 N6 C17 -178.5(8) . . . . ?
C22 C17 N6 C16 -1.5(14) . . . . ?
C18 C17 N6 C16 178.9(8) . . . . ?
C2 N2 Hg1 Br2 4.6(6) . . . . ?
C3 N2 Hg1 Br2 -169.3(6) . . . . ?
C2 N2 Hg1 Br1 -171.4(6) . . . . ?
C3 N2 Hg1 Br1 14.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        29.30
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.376
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.288

data_global

# Attachment '2Cl-HgCl2.cif'


data_kh353-5k
#TrackingRef '2Cl-HgCl2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Cl4 Hg1 N6 O2'
_chemical_formula_sum            'C22 H16 Cl4 Hg1 N6 O2'
_chemical_formula_weight         738.80

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.906(3)
_cell_length_b                   3.8968(8)
_cell_length_c                   20.955(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.70(3)
_cell_angle_gamma                90.00
_cell_volume                     1217.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    6.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_process_details   'SADABS (Sheldric, 1998a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7352
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.17
_reflns_number_total             3227
_reflns_number_gt                2792
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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)+(0.0347P)²+1.4276P] 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         3227
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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 0.8145(3) 0.7572(16) 0.1831(2) 0.0514(11) Uani 1 1 d . . .
H1 H 0.8269 0.6500 0.2218 0.062 Uiso 1 1 calc R . .
C2 C 0.8834(3) 0.8133(14) 0.1410(2) 0.0464(10) Uani 1 1 d . . .
H2 H 0.9415 0.7503 0.1527 0.056 Uiso 1 1 calc R . .
C3 C 0.7852(3) 1.0594(13) 0.0707(2) 0.0426(10) Uani 1 1 d . . .
H3 H 0.7732 1.1695 0.0322 0.051 Uiso 1 1 calc R . .
C4 C 0.7157(3) 1.0055(12) 0.1137(2) 0.0415(9) Uani 1 1 d . . .
C5 C 0.6225(3) 1.1301(14) 0.0966(2) 0.0419(9) Uani 1 1 d . . .
C6 C 0.4663(3) 1.0717(12) 0.1359(2) 0.0389(9) Uani 1 1 d . . .
C7 C 0.4162(3) 0.9632(10) 0.1876(2) 0.0392(9) Uani 1 1 d . . .
C8 C 0.3240(4) 0.9994(12) 0.1889(3) 0.0496(11) Uani 1 1 d . . .
H8 H 0.2921 0.9254 0.2242 0.059 Uiso 1 1 calc R . .
C9 C 0.2798(3) 1.1458(16) 0.1376(3) 0.0552(12) Uani 1 1 d . . .
H9 H 0.2177 1.1682 0.1376 0.066 Uiso 1 1 calc R . .
C10 C 0.3285(3) 1.2585(15) 0.0862(3) 0.0523(12) Uani 1 1 d . . .
H10 H 0.2987 1.3592 0.0518 0.063 Uiso 1 1 calc R . .
C11 C 0.4211(3) 1.2250(14) 0.0848(2) 0.0463(10) Uani 1 1 d . . .
H11 H 0.4529 1.3046 0.0499 0.056 Uiso 1 1 calc R . .
N1 N 0.7300(3) 0.8533(13) 0.16945(19) 0.0486(9) Uani 1 1 d . . .
N2 N 0.8687(3) 0.9552(11) 0.08425(19) 0.0455(9) Uani 1 1 d . . .
N3 N 0.5599(3) 1.0199(10) 0.13797(19) 0.0454(9) Uani 1 1 d . . .
H3A H 0.5799 0.9024 0.1698 0.054 Uiso 1 1 calc R . .
O1 O 0.6103(2) 1.3125(12) 0.05037(18) 0.0612(10) Uani 1 1 d . . .
Cl1 Cl 1.08666(7) 0.6141(3) 0.06253(6) 0.0473(2) Uani 1 1 d . . .
Cl2 Cl 0.47064(8) 0.7740(4) 0.25357(6) 0.0533(3) Uani 1 1 d . . .
Hg1 Hg 1.0000 1.0000 0.0000 0.04182(9) Uani 1 2 d S . .


_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 1.341(6) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9300 . ?
C2 N2 1.328(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.336(6) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.326(6) . ?
C4 C5 1.511(6) . ?
C5 O1 1.213(6) . ?
C5 N3 1.351(6) . ?
C6 C7 1.388(6) . ?
C6 C11 1.393(6) . ?
C6 N3 1.411(6) . ?
C7 C8 1.382(7) . ?
C7 Cl2 1.757(4) . ?
C8 C9 1.379(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N2 Hg1 2.657(4) . ?
N3 H3A 0.8600 . ?
Cl1 Hg1 2.3675(12) . ?
Hg1 Cl1 2.3675(12) 3_775 ?
Hg1 N2 2.657(4) 3_775 ?

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 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N2 C2 C1 121.5(4) . . ?
N2 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N2 C3 C4 121.0(4) . . ?
N2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C4 C3 121.5(4) . . ?
N1 C4 C5 119.3(4) . . ?
C3 C4 C5 119.1(4) . . ?
O1 C5 N3 126.9(4) . . ?
O1 C5 C4 120.4(4) . . ?
N3 C5 C4 112.7(4) . . ?
C7 C6 C11 118.1(4) . . ?
C7 C6 N3 118.3(4) . . ?
C11 C6 N3 123.6(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 Cl2 118.5(4) . . ?
C6 C7 Cl2 119.6(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C4 N1 C1 116.9(4) . . ?
C2 N2 C3 117.3(4) . . ?
C2 N2 Hg1 120.5(3) . . ?
C3 N2 Hg1 122.1(3) . . ?
C5 N3 C6 128.7(4) . . ?
C5 N3 H3A 115.6 . . ?
C6 N3 H3A 115.6 . . ?
Cl1 Hg1 Cl1 180.00(5) . 3_775 ?
Cl1 Hg1 N2 90.47(9) . 3_775 ?
Cl1 Hg1 N2 89.53(9) 3_775 3_775 ?
Cl1 Hg1 N2 89.53(9) . . ?
Cl1 Hg1 N2 90.47(9) 3_775 . ?
N2 Hg1 N2 180.00(17) 3_775 . ?

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(9) . . . . ?
N2 C3 C4 N1 0.8(8) . . . . ?
N2 C3 C4 C5 179.6(4) . . . . ?
N1 C4 C5 O1 169.4(5) . . . . ?
C3 C4 C5 O1 -9.4(7) . . . . ?
N1 C4 C5 N3 -9.8(7) . . . . ?
C3 C4 C5 N3 171.4(4) . . . . ?
C11 C6 C7 C8 0.9(7) . . . . ?
N3 C6 C7 C8 -178.9(4) . . . . ?
C11 C6 C7 Cl2 -179.1(3) . . . . ?
N3 C6 C7 Cl2 1.0(6) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
Cl2 C7 C8 C9 -179.7(4) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C6 0.6(8) . . . . ?
C7 C6 C11 C10 -1.3(7) . . . . ?
N3 C6 C11 C10 178.5(5) . . . . ?
C3 C4 N1 C1 0.8(8) . . . . ?
C5 C4 N1 C1 -178.0(5) . . . . ?
C2 C1 N1 C4 -0.1(9) . . . . ?
C1 C2 N2 C3 3.7(8) . . . . ?
C1 C2 N2 Hg1 -173.6(4) . . . . ?
C4 C3 N2 C2 -3.0(7) . . . . ?
C4 C3 N2 Hg1 174.3(3) . . . . ?
O1 C5 N3 C6 3.9(9) . . . . ?
C4 C5 N3 C6 -177.0(4) . . . . ?
C7 C6 N3 C5 -173.5(5) . . . . ?
C11 C6 N3 C5 6.7(8) . . . . ?
C2 N2 Hg1 Cl1 13.0(4) . . . . ?
C3 N2 Hg1 Cl1 -164.1(4) . . . . ?
C2 N2 Hg1 Cl1 -167.0(4) . . . 3_775 ?
C3 N2 Hg1 Cl1 15.9(4) . . . 3_775 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        29.17
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.112

data_global

# Attachment '2Cl-HgI2.cif'


data_kh353-3-abs1
#TrackingRef '2Cl-HgI2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Cl Hg I2 N3 O, C11 H8 Cl N3 O'
_chemical_formula_sum            'C22 H16 Cl2 Hg1 I2 N6 O2'
_chemical_formula_weight         921.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.5824(12)
_cell_length_b                   7.4123(6)
_cell_length_c                   24.848(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.074(7)
_cell_angle_gamma                90.00
_cell_volume                     2626.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    8.447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_T_max  0.095
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18404
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         29.27
_reflns_number_total             7020
_reflns_number_gt                6032
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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)+(0.1047P)²+2.8535P] 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       0.0081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7020
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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 0.7995(5) 0.1642(12) 0.0250(3) 0.0547(17) Uani 1 1 d . . .
H1 H 0.7355 0.1700 0.0102 0.066 Uiso 1 1 calc R . .
C2 C 0.8289(5) 0.0933(12) 0.0772(3) 0.0524(16) Uani 1 1 d . . .
H2 H 0.7845 0.0527 0.0963 0.063 Uiso 1 1 calc R . .
C3 C 0.9793(4) 0.1397(9) 0.0717(2) 0.0410(12) Uani 1 1 d . . .
H3 H 1.0432 0.1342 0.0868 0.049 Uiso 1 1 calc R . .
C4 C 0.9495(4) 0.2097(9) 0.0184(2) 0.0395(12) Uani 1 1 d . . .
C5 C 1.0196(4) 0.2712(9) -0.0150(2) 0.0409(12) Uani 1 1 d . . .
C6 C 1.0204(4) 0.4116(9) -0.1054(3) 0.0423(12) Uani 1 1 d . . .
C7 C 0.9635(6) 0.4908(8) -0.1512(3) 0.0459(14) Uani 1 1 d . . .
C8 C 0.9983(7) 0.5497(11) -0.1960(3) 0.0556(17) Uani 1 1 d . . .
H8 H 0.9580 0.5991 -0.2264 0.067 Uiso 1 1 calc R . .
C9 C 1.0925(7) 0.5349(12) -0.1952(4) 0.063(2) Uani 1 1 d . . .
H9 H 1.1165 0.5735 -0.2251 0.075 Uiso 1 1 calc R . .
C10 C 1.1513(6) 0.4612(12) -0.1491(4) 0.0585(18) Uani 1 1 d . . .
H10 H 1.2153 0.4541 -0.1480 0.070 Uiso 1 1 calc R . .
C11 C 1.1164(5) 0.3984(11) -0.1049(3) 0.0513(15) Uani 1 1 d . . .
H11 H 1.1568 0.3473 -0.0748 0.062 Uiso 1 1 calc R . .
C12 C 1.1440(5) 0.1939(16) 0.3981(3) 0.068(2) Uani 1 1 d . . .
H12 H 1.2076 0.1763 0.4125 0.081 Uiso 1 1 calc R . .
C13 C 1.1113(6) 0.1955(15) 0.3407(3) 0.066(2) Uani 1 1 d . . .
H13 H 1.1545 0.1885 0.3180 0.079 Uiso 1 1 calc R . .
C14 C 0.9630(6) 0.2272(14) 0.3529(3) 0.065(2) Uani 1 1 d . . .
H14 H 0.8991 0.2384 0.3384 0.077 Uiso 1 1 calc R . .
C15 C 0.9954(5) 0.2324(11) 0.4098(3) 0.0501(15) Uani 1 1 d . . .
C16 C 0.9281(5) 0.2561(12) 0.4472(3) 0.0556(16) Uani 1 1 d . . .
C17 C 0.9320(5) 0.2688(10) 0.5482(3) 0.0491(14) Uani 1 1 d . . .
C18 C 0.9919(5) 0.2675(11) 0.6009(3) 0.0534(16) Uani 1 1 d . . .
C19 C 0.9596(6) 0.2893(14) 0.6480(3) 0.067(2) Uani 1 1 d . . .
H19 H 1.0013 0.2901 0.6819 0.080 Uiso 1 1 calc R . .
C20 C 0.8654(7) 0.3101(15) 0.6456(4) 0.072(2) Uani 1 1 d . . .
H20 H 0.8424 0.3222 0.6776 0.087 Uiso 1 1 calc R . .
C21 C 0.8040(6) 0.3129(14) 0.5935(4) 0.066(2) Uani 1 1 d . . .
H21 H 0.7401 0.3305 0.5911 0.080 Uiso 1 1 calc R . .
C22 C 0.8375(5) 0.2901(13) 0.5467(4) 0.0612(19) Uani 1 1 d . . .
H22 H 0.7956 0.2889 0.5129 0.073 Uiso 1 1 calc R . .
N1 N 0.8582(4) 0.2241(10) -0.0047(2) 0.0504(13) Uani 1 1 d . . .
N2 N 0.9198(4) 0.0819(9) 0.1008(2) 0.0474(12) Uani 1 1 d . . .
N3 N 0.9791(4) 0.3478(9) -0.0630(2) 0.0464(12) Uani 1 1 d . . .
H3A H 0.9191 0.3592 -0.0686 0.056 Uiso 1 1 calc R . .
N4 N 1.0852(4) 0.2175(12) 0.4324(3) 0.0618(18) Uani 1 1 d . . .
N5 N 1.0224(5) 0.2064(12) 0.3185(3) 0.0668(18) Uani 1 1 d . . .
N6 N 0.9714(4) 0.2474(11) 0.5011(3) 0.0572(15) Uani 1 1 d . . .
H6A H 1.0306 0.2261 0.5076 0.069 Uiso 1 1 calc R . .
O1 O 1.1028(4) 0.2501(10) 0.0033(2) 0.0623(15) Uani 1 1 d . . .
O2 O 0.8456(4) 0.2774(15) 0.4299(3) 0.094(3) Uani 1 1 d . . .
Hg1 Hg 0.97193(2) -0.01573(4) 0.204376(13) 0.05218(15) Uani 1 1 d . . .
I1 I 0.80767(4) -0.03139(9) 0.22795(3) 0.06394(19) Uani 1 1 d . . .
I2 I 1.14953(4) -0.03642(8) 0.20473(2) 0.05806(18) Uani 1 1 d . . .
Cl1 Cl 0.84464(14) 0.5209(3) -0.15218(10) 0.0593(5) Uani 1 1 d . . .
Cl2 Cl 1.11239(14) 0.2344(5) 0.60399(10) 0.0818(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(9) . ?
C1 C2 1.382(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.335(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.312(8) . ?
C3 C4 1.404(8) . ?
C3 H3 0.9300 . ?
C4 N1 1.338(8) . ?
C4 C5 1.515(9) . ?
C5 O1 1.213(8) . ?
C5 N3 1.342(8) . ?
C6 C7 1.391(9) . ?
C6 N3 1.400(8) . ?
C6 C11 1.401(9) . ?
C7 C8 1.386(10) . ?
C7 Cl1 1.743(9) . ?
C8 C9 1.374(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.341(10) . ?
C12 C13 1.405(11) . ?
C12 H12 0.9300 . ?
C13 N5 1.301(11) . ?
C13 H13 0.9300 . ?
C14 N5 1.349(12) . ?
C14 C15 1.395(11) . ?
C14 H14 0.9300 . ?
C15 N4 1.318(9) . ?
C15 C16 1.495(11) . ?
C16 O2 1.201(9) . ?
C16 N6 1.358(9) . ?
C17 C22 1.379(10) . ?
C17 C18 1.414(10) . ?
C17 N6 1.416(10) . ?
C18 C19 1.360(11) . ?
C18 Cl2 1.760(8) . ?
C19 C20 1.371(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.411(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N2 Hg1 2.628(5) . ?
N3 H3A 0.8600 . ?
N6 H6A 0.8600 . ?
Hg1 I1 2.5849(7) . ?
Hg1 I2 2.5925(6) . ?

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(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N2 C2 C1 121.4(6) . . ?
N2 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N2 C3 C4 122.0(6) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C3 121.2(6) . . ?
N1 C4 C5 117.8(5) . . ?
C3 C4 C5 121.0(5) . . ?
O1 C5 N3 127.3(6) . . ?
O1 C5 C4 119.6(6) . . ?
N3 C5 C4 113.0(5) . . ?
C7 C6 N3 118.8(6) . . ?
C7 C6 C11 117.4(7) . . ?
N3 C6 C11 123.8(6) . . ?
C8 C7 C6 122.3(8) . . ?
C8 C7 Cl1 118.6(6) . . ?
C6 C7 Cl1 119.1(6) . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
N4 C12 C13 121.1(7) . . ?
N4 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
N5 C13 C12 121.9(8) . . ?
N5 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N5 C14 C15 121.4(7) . . ?
N5 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N4 C15 C14 121.6(7) . . ?
N4 C15 C16 118.0(7) . . ?
C14 C15 C16 120.4(6) . . ?
O2 C16 N6 125.7(8) . . ?
O2 C16 C15 122.0(7) . . ?
N6 C16 C15 112.2(6) . . ?
C22 C17 C18 116.5(7) . . ?
C22 C17 N6 124.4(7) . . ?
C18 C17 N6 119.0(6) . . ?
C19 C18 C17 122.5(7) . . ?
C19 C18 Cl2 120.1(6) . . ?
C17 C18 Cl2 117.4(6) . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 118.6(9) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 121.6(8) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C1 N1 C4 115.9(6) . . ?
C3 N2 C2 116.6(6) . . ?
C3 N2 Hg1 122.7(4) . . ?
C2 N2 Hg1 120.3(4) . . ?
C5 N3 C6 129.3(5) . . ?
C5 N3 H3A 115.4 . . ?
C6 N3 H3A 115.4 . . ?
C15 N4 C12 116.9(6) . . ?
C13 N5 C14 116.9(7) . . ?
C16 N6 C17 128.7(7) . . ?
C16 N6 H6A 115.6 . . ?
C17 N6 H6A 115.6 . . ?
I1 Hg1 I2 165.69(3) . . ?
I1 Hg1 N2 98.19(13) . . ?
I2 Hg1 N2 95.95(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 N2 0.2(14) . . . . ?
N2 C3 C4 N1 1.5(11) . . . . ?
N2 C3 C4 C5 -178.4(6) . . . . ?
N1 C4 C5 O1 -175.6(7) . . . . ?
C3 C4 C5 O1 4.4(11) . . . . ?
N1 C4 C5 N3 5.2(9) . . . . ?
C3 C4 C5 N3 -174.9(6) . . . . ?
N3 C6 C7 C8 -177.0(7) . . . . ?
C11 C6 C7 C8 2.2(10) . . . . ?
N3 C6 C7 Cl1 4.2(9) . . . . ?
C11 C6 C7 Cl1 -176.7(6) . . . . ?
C6 C7 C8 C9 -1.7(12) . . . . ?
Cl1 C7 C8 C9 177.1(6) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C8 C9 C10 C11 1.8(14) . . . . ?
C9 C10 C11 C6 -1.3(13) . . . . ?
C7 C6 C11 C10 -0.6(11) . . . . ?
N3 C6 C11 C10 178.5(7) . . . . ?
N4 C12 C13 N5 -5.1(17) . . . . ?
N5 C14 C15 N4 0.1(15) . . . . ?
N5 C14 C15 C16 179.9(9) . . . . ?
N4 C15 C16 O2 177.2(10) . . . . ?
C14 C15 C16 O2 -2.6(15) . . . . ?
N4 C15 C16 N6 -3.8(12) . . . . ?
C14 C15 C16 N6 176.4(8) . . . . ?
C22 C17 C18 C19 -1.2(13) . . . . ?
N6 C17 C18 C19 179.2(8) . . . . ?
C22 C17 C18 Cl2 178.3(6) . . . . ?
N6 C17 C18 Cl2 -1.3(11) . . . . ?
C17 C18 C19 C20 1.3(15) . . . . ?
Cl2 C18 C19 C20 -178.2(8) . . . . ?
C18 C19 C20 C21 -1.6(16) . . . . ?
C19 C20 C21 C22 1.9(17) . . . . ?
C20 C21 C22 C17 -1.9(16) . . . . ?
C18 C17 C22 C21 1.5(13) . . . . ?
N6 C17 C22 C21 -178.9(9) . . . . ?
C2 C1 N1 C4 1.1(13) . . . . ?
C3 C4 N1 C1 -1.9(11) . . . . ?
C5 C4 N1 C1 178.1(7) . . . . ?
C4 C3 N2 C2 -0.2(11) . . . . ?
C4 C3 N2 Hg1 -172.9(5) . . . . ?
C1 C2 N2 C3 -0.6(12) . . . . ?
C1 C2 N2 Hg1 172.3(7) . . . . ?
O1 C5 N3 C6 4.5(13) . . . . ?
C4 C5 N3 C6 -176.4(6) . . . . ?
C7 C6 N3 C5 -178.4(7) . . . . ?
C11 C6 N3 C5 2.6(12) . . . . ?
C14 C15 N4 C12 -1.1(14) . . . . ?
C16 C15 N4 C12 179.1(8) . . . . ?
C13 C12 N4 C15 3.5(16) . . . . ?
C12 C13 N5 C14 3.9(16) . . . . ?
C15 C14 N5 C13 -1.5(15) . . . . ?
O2 C16 N6 C17 -3.1(17) . . . . ?
C15 C16 N6 C17 178.0(8) . . . . ?
C22 C17 N6 C16 5.1(14) . . . . ?
C18 C17 N6 C16 -175.3(9) . . . . ?
C3 N2 Hg1 I1 167.6(6) . . . . ?
C2 N2 Hg1 I1 -4.8(6) . . . . ?
C3 N2 Hg1 I2 -14.5(6) . . . . ?
C2 N2 Hg1 I2 173.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        29.27
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.118
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.285


data_global

# Attachment '2F-HgBr2.cif'


data_c:\determination\solution\477\new-kh477-abs1
#TrackingRef '2F-HgBr2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Br2 F2 Hg1 N6 O2'
_chemical_formula_weight         794.80

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'
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'
F F 0.0171 0.0103 '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                   4.1959(13)
_cell_length_b                   11.098(4)
_cell_length_c                   13.238(4)
_cell_angle_alpha                105.92(3)
_cell_angle_beta                 94.03(3)
_cell_angle_gamma                92.17(3)
_cell_volume                     590.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4638
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             374
_exptl_absorpt_coefficient_mu    9.952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4638
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.30
_reflns_number_total             2910
_reflns_number_gt                2085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.2000P)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         2910
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1196
_refine_ls_wR_factor_ref         0.3452
_refine_ls_wR_factor_gt          0.3144
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_restrained_S_all      1.309
_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 0.154(6) 0.004(2) 0.1362(16) 0.070(5) Uani 1 1 d . . .
H1 H 0.0430 0.0619 0.1108 0.084 Uiso 1 1 calc R . .
C2 C 0.202(6) 0.022(2) 0.2453(17) 0.072(6) Uani 1 1 d . . .
H2 H 0.1152 0.0902 0.2904 0.086 Uiso 1 1 calc R . .
C3 C 0.490(5) -0.1519(18) 0.2169(14) 0.057(4) Uani 1 1 d . . .
H3 H 0.6187 -0.2058 0.2417 0.069 Uiso 1 1 calc R . .
C4 C 0.430(5) -0.172(2) 0.1107(13) 0.057(4) Uani 1 1 d . . .
C5 C 0.581(5) -0.2768(19) 0.0357(17) 0.059(4) Uani 1 1 d . . .
C6 C 0.592(5) -0.3632(17) -0.1556(13) 0.057(4) Uani 1 1 d . . .
C7 C 0.503(6) -0.340(2) -0.2521(19) 0.069(5) Uani 1 1 d . . .
C8 C 0.584(6) -0.413(2) -0.3474(17) 0.069(5) Uani 1 1 d . . .
H8 H 0.5211 -0.3951 -0.4100 0.083 Uiso 1 1 calc R . .
C9 C 0.763(6) -0.517(3) -0.3468(18) 0.078(6) Uani 1 1 d . . .
H9 H 0.8148 -0.5699 -0.4104 0.094 Uiso 1 1 calc R . .
C10 C 0.864(6) -0.543(3) -0.2524(18) 0.073(6) Uani 1 1 d . . .
H10 H 0.9969 -0.6081 -0.2532 0.087 Uiso 1 1 calc R . .
C11 C 0.770(5) -0.4718(18) -0.1595(16) 0.063(5) Uani 1 1 d . . .
H11 H 0.8217 -0.4941 -0.0978 0.075 Uiso 1 1 calc R . .
N1 N 0.264(5) -0.0943(18) 0.0680(13) 0.068(5) Uani 1 1 d . . .
N2 N 0.369(5) -0.0565(18) 0.2863(12) 0.069(5) Uani 1 1 d . . .
N3 N 0.490(5) -0.2875(19) -0.0665(13) 0.073(5) Uani 1 1 d . . .
H3B H 0.3444 -0.2385 -0.0765 0.087 Uiso 1 1 calc R . .
O1 O 0.760(5) -0.344(2) 0.0653(12) 0.089(6) Uani 1 1 d . . .
Hg1 Hg 0.5000 0.0000 0.5000 0.0585(5) Uani 1 2 d S . .
Br1 Br 0.1568(5) 0.17875(17) 0.52353(15) 0.0632(6) Uani 1 1 d . . .
F1 F 0.326(4) -0.2433(14) -0.2504(11) 0.085(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.33(3) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.34(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.34(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 N1 1.34(2) . ?
C4 C5 1.50(3) . ?
C5 O1 1.20(2) . ?
C5 N3 1.35(3) . ?
C6 N3 1.36(2) . ?
C6 C7 1.40(3) . ?
C6 C11 1.43(3) . ?
C7 F1 1.32(3) . ?
C7 C8 1.37(3) . ?
C8 C9 1.40(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N3 H3B 0.8600 . ?
Hg1 Br1 2.4588(19) 2_656 ?
Hg1 Br1 2.4588(19) . ?

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(2) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 122(2) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N2 C3 C4 121.7(17) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C4 C3 123.1(18) . . ?
N1 C4 C5 116.7(16) . . ?
C3 C4 C5 119.8(17) . . ?
O1 C5 N3 125(2) . . ?
O1 C5 C4 122.5(19) . . ?
N3 C5 C4 112.9(16) . . ?
N3 C6 C7 118.6(19) . . ?
N3 C6 C11 124.5(16) . . ?
C7 C6 C11 116.8(18) . . ?
F1 C7 C8 119.1(19) . . ?
F1 C7 C6 118(2) . . ?
C8 C7 C6 123(2) . . ?
C7 C8 C9 118(2) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.7(18) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C1 N1 C4 115.6(17) . . ?
C3 N2 C2 116.0(17) . . ?
C5 N3 C6 130.1(17) . . ?
C5 N3 H3B 115.0 . . ?
C6 N3 H3B 115.0 . . ?
Br1 Hg1 Br1 180.000(2) 2_656 . ?

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(4) . . . . ?
N2 C3 C4 N1 4(4) . . . . ?
N2 C3 C4 C5 178(2) . . . . ?
N1 C4 C5 O1 172.5(19) . . . . ?
C3 C4 C5 O1 -1(4) . . . . ?
N1 C4 C5 N3 -9(3) . . . . ?
C3 C4 C5 N3 178(2) . . . . ?
N3 C6 C7 F1 1(3) . . . . ?
C11 C6 C7 F1 176.7(19) . . . . ?
N3 C6 C7 C8 -177(2) . . . . ?
C11 C6 C7 C8 -1(4) . . . . ?
F1 C7 C8 C9 -178(2) . . . . ?
C6 C7 C8 C9 0(4) . . . . ?
C7 C8 C9 C10 -2(4) . . . . ?
C8 C9 C10 C11 5(4) . . . . ?
C9 C10 C11 C6 -6(4) . . . . ?
N3 C6 C11 C10 -180(2) . . . . ?
C7 C6 C11 C10 4(3) . . . . ?
C2 C1 N1 C4 -2(4) . . . . ?
C3 C4 N1 C1 -1(4) . . . . ?
C5 C4 N1 C1 -175(2) . . . . ?
C4 C3 N2 C2 -4(4) . . . . ?
C1 C2 N2 C3 1(4) . . . . ?
O1 C5 N3 C6 -7(4) . . . . ?
C4 C5 N3 C6 174(2) . . . . ?
C7 C6 N3 C5 -168(2) . . . . ?
C11 C6 N3 C5 16(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.608


data_global

# Attachment '902220-corrected.cif'


data_d:\determination\solution\khc53\new
#TrackingRef '902220-corrected.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cl2 F2 Hg1 N6 O2'
_chemical_formula_weight         705.90

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   7.4778(14)
_cell_length_b                   13.555(2)
_cell_length_c                   13.597(2)
_cell_angle_alpha                119.497(12)
_cell_angle_beta                 90.612(14)
_cell_angle_gamma                101.727(13)
_cell_volume                     1164.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11919
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    6.887
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11919
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5602
_reflns_number_gt                4152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0882P)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         5602
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_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 -0.088(2) 0.2552(11) 0.0986(11) 0.062(3) Uani 1 1 d . . .
H1 H -0.1399 0.1771 0.0739 0.074 Uiso 1 1 calc R . .
C2 C -0.1097(17) 0.3400(10) 0.2070(10) 0.052(3) Uani 1 1 d . . .
H2 H -0.1812 0.3180 0.2517 0.062 Uiso 1 1 calc R . .
C3 C 0.0652(17) 0.4789(9) 0.1778(9) 0.048(3) Uani 1 1 d . . .
H3 H 0.1224 0.5565 0.2035 0.058 Uiso 1 1 calc R . .
C4 C 0.0817(15) 0.3951(9) 0.0688(8) 0.043(2) Uani 1 1 d . . .
C5 C 0.1855(17) 0.4320(10) -0.0070(10) 0.050(3) Uani 1 1 d . . .
C6 C 0.2761(14) 0.3373(9) -0.2018(9) 0.043(2) Uani 1 1 d . . .
C7 C 0.2508(18) 0.2291(11) -0.3041(11) 0.058(3) Uani 1 1 d . . .
C8 C 0.320(2) 0.2167(12) -0.3987(12) 0.064(3) Uani 1 1 d . . .
H8 H 0.2984 0.1433 -0.4640 0.077 Uiso 1 1 calc R . .
C9 C 0.4234(18) 0.3119(12) -0.3991(11) 0.058(3) Uani 1 1 d . . .
H9 H 0.4763 0.3036 -0.4636 0.069 Uiso 1 1 calc R . .
C10 C 0.4485(16) 0.4209(12) -0.3027(11) 0.054(3) Uani 1 1 d . . .
H10 H 0.5142 0.4867 -0.3032 0.065 Uiso 1 1 calc R . .
C11 C 0.3759(16) 0.4325(11) -0.2052(10) 0.050(3) Uani 1 1 d . . .
H11 H 0.3951 0.5062 -0.1407 0.060 Uiso 1 1 calc R . .
C12 C -0.0804(19) 0.9816(11) 0.8157(11) 0.061(3) Uani 1 1 d . . .
H12 H -0.0176 1.0586 0.8428 0.073 Uiso 1 1 calc R . .
C13 C -0.0688(18) 0.8983(12) 0.7078(11) 0.059(3) Uani 1 1 d . . .
H13 H 0.0046 0.9208 0.6640 0.071 Uiso 1 1 calc R . .
C14 C -0.2586(18) 0.7598(10) 0.7293(10) 0.055(3) Uani 1 1 d . . .
H14 H -0.3236 0.6830 0.7012 0.066 Uiso 1 1 calc R . .
C15 C -0.2697(16) 0.8430(9) 0.8395(8) 0.043(2) Uani 1 1 d . . .
C16 C -0.3791(16) 0.8104(10) 0.9162(9) 0.046(2) Uani 1 1 d . . .
C17 C -0.4615(15) 0.9036(10) 1.1131(9) 0.047(2) Uani 1 1 d . . .
C18 C -0.4297(17) 1.0101(10) 1.2123(10) 0.050(3) Uani 1 1 d . . .
C19 C -0.498(2) 1.0244(11) 1.3118(11) 0.061(3) Uani 1 1 d . . .
H19 H -0.4745 1.0975 1.3775 0.073 Uiso 1 1 calc R . .
C20 C -0.602(2) 0.9268(13) 1.3105(12) 0.066(4) Uani 1 1 d . . .
H20 H -0.6507 0.9342 1.3757 0.079 Uiso 1 1 calc R . .
C21 C -0.6330(18) 0.8199(11) 1.2141(11) 0.057(3) Uani 1 1 d . . .
H21 H -0.7006 0.7547 1.2150 0.068 Uiso 1 1 calc R . .
C22 C -0.5652(18) 0.8064(11) 1.1139(11) 0.055(3) Uani 1 1 d . . .
H22 H -0.5893 0.7332 1.0483 0.065 Uiso 1 1 calc R . .
N1 N 0.0059(14) 0.2825(8) 0.0292(8) 0.052(2) Uani 1 1 d . . .
N2 N -0.0297(14) 0.4525(8) 0.2477(8) 0.048(2) Uani 1 1 d . . .
N3 N 0.1923(15) 0.3391(9) -0.1102(8) 0.055(3) Uani 1 1 d . . .
H3A H 0.1372 0.2719 -0.1203 0.066 Uiso 1 1 calc R . .
N4 N -0.1811(14) 0.9545(9) 0.8838(9) 0.052(2) Uani 1 1 d . . .
N5 N -0.1559(15) 0.7871(9) 0.6614(8) 0.056(2) Uani 1 1 d . . .
N6 N -0.3804(15) 0.9021(8) 1.0203(8) 0.053(2) Uani 1 1 d . . .
H6A H -0.3234 0.9692 1.0311 0.063 Uiso 1 1 calc R . .
O1 O 0.2462(15) 0.5325(7) 0.0214(8) 0.070(3) Uani 1 1 d . . .
O2 O -0.4570(16) 0.7095(8) 0.8820(8) 0.076(3) Uani 1 1 d . . .
F1 F 0.1435(14) 0.1334(6) -0.3024(7) 0.079(2) Uani 1 1 d . . .
F2 F -0.3309(11) 1.1060(6) 1.2120(6) 0.0644(19) Uani 1 1 d . . .
Hg1 Hg -0.06226(6) 0.61125(4) 0.45399(4) 0.04590(17) Uani 1 1 d . . .
Cl1 Cl -0.2579(4) 0.4727(3) 0.4834(3) 0.0555(7) Uani 1 1 d . . .
Cl2 Cl 0.1344(4) 0.7599(3) 0.4423(3) 0.0584(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(15) . ?
C1 C2 1.391(17) . ?
C1 H1 0.9300 . ?
C2 N2 1.334(14) . ?
C2 H2 0.9300 . ?
C3 N2 1.334(13) . ?
C3 C4 1.381(14) . ?
C3 H3 0.9300 . ?
C4 N1 1.332(14) . ?
C4 C5 1.511(14) . ?
C5 O1 1.199(14) . ?
C5 N3 1.358(14) . ?
C6 C11 1.376(15) . ?
C6 N3 1.393(13) . ?
C6 C7 1.412(17) . ?
C7 C8 1.338(17) . ?
C7 F1 1.391(14) . ?
C8 C9 1.366(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(16) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.340(15) . ?
C12 C13 1.359(18) . ?
C12 H12 0.9300 . ?
C13 N5 1.323(16) . ?
C13 H13 0.9300 . ?
C14 N5 1.347(15) . ?
C14 C15 1.379(15) . ?
C14 H14 0.9300 . ?
C15 N4 1.332(14) . ?
C15 C16 1.509(14) . ?
C16 O2 1.212(14) . ?
C16 N6 1.350(14) . ?
C17 C18 1.378(16) . ?
C17 C22 1.391(16) . ?
C17 N6 1.399(14) . ?
C18 F2 1.361(13) . ?
C18 C19 1.387(17) . ?
C19 C20 1.38(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N2 Hg1 2.616(9) . ?
N3 H3A 0.8600 . ?
N6 H6A 0.8600 . ?
Hg1 Cl2 2.316(3) . ?
Hg1 Cl1 2.337(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.0(11) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N2 C2 C1 120.9(11) . . ?
N2 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N2 C3 C4 122.4(10) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 120.9(9) . . ?
N1 C4 C5 119.6(9) . . ?
C3 C4 C5 119.4(9) . . ?
O1 C5 N3 125.5(11) . . ?
O1 C5 C4 122.5(10) . . ?
N3 C5 C4 111.9(9) . . ?
C11 C6 N3 126.3(10) . . ?
C11 C6 C7 115.5(10) . . ?
N3 C6 C7 118.1(10) . . ?
C8 C7 F1 120.7(12) . . ?
C8 C7 C6 123.7(11) . . ?
F1 C7 C6 115.7(10) . . ?
C7 C8 C9 119.8(13) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 119.3(11) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.2(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 121.5(12) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N4 C12 C13 121.0(11) . . ?
N4 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N5 C13 C12 123.7(11) . . ?
N5 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N5 C14 C15 121.6(10) . . ?
N5 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N4 C15 C14 121.7(10) . . ?
N4 C15 C16 117.2(9) . . ?
C14 C15 C16 121.0(10) . . ?
O2 C16 N6 126.0(10) . . ?
O2 C16 C15 120.2(10) . . ?
N6 C16 C15 113.8(9) . . ?
C18 C17 C22 118.1(10) . . ?
C18 C17 N6 116.5(10) . . ?
C22 C17 N6 125.4(11) . . ?
F2 C18 C17 118.5(10) . . ?
F2 C18 C19 118.6(10) . . ?
C17 C18 C19 122.9(11) . . ?
C20 C19 C18 118.1(12) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 C19 120.4(12) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.1(12) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 119.4(11) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C1 N1 C4 117.1(10) . . ?
C3 N2 C2 116.7(9) . . ?
C3 N2 Hg1 122.4(7) . . ?
C2 N2 Hg1 120.9(7) . . ?
C5 N3 C6 129.0(10) . . ?
C5 N3 H3A 115.5 . . ?
C6 N3 H3A 115.5 . . ?
C15 N4 C12 116.5(10) . . ?
C13 N5 C14 115.3(10) . . ?
C16 N6 C17 129.2(10) . . ?
C16 N6 H6A 115.4 . . ?
C17 N6 H6A 115.4 . . ?
Cl2 Hg1 Cl1 174.89(11) . . ?
Cl2 Hg1 N2 93.1(2) . . ?
Cl1 Hg1 N2 91.9(2) . . ?

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 -3(2) . . . . ?
N2 C3 C4 N1 -1.6(19) . . . . ?
N2 C3 C4 C5 177.7(11) . . . . ?
N1 C4 C5 O1 175.0(13) . . . . ?
C3 C4 C5 O1 -4.2(19) . . . . ?
N1 C4 C5 N3 -2.1(16) . . . . ?
C3 C4 C5 N3 178.6(11) . . . . ?
C11 C6 C7 C8 1(2) . . . . ?
N3 C6 C7 C8 178.3(13) . . . . ?
C11 C6 C7 F1 -177.4(11) . . . . ?
N3 C6 C7 F1 -0.4(18) . . . . ?
F1 C7 C8 C9 179.2(13) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C9 C10 C11 2.6(19) . . . . ?
N3 C6 C11 C10 -177.8(11) . . . . ?
C7 C6 C11 C10 -1.1(17) . . . . ?
C9 C10 C11 C6 -0.8(18) . . . . ?
N4 C12 C13 N5 1(2) . . . . ?
N5 C14 C15 N4 1(2) . . . . ?
N5 C14 C15 C16 -177.5(12) . . . . ?
N4 C15 C16 O2 -177.2(12) . . . . ?
C14 C15 C16 O2 1.1(19) . . . . ?
N4 C15 C16 N6 3.4(16) . . . . ?
C14 C15 C16 N6 -178.3(12) . . . . ?
C22 C17 C18 F2 -179.0(11) . . . . ?
N6 C17 C18 F2 3.1(17) . . . . ?
C22 C17 C18 C19 -1(2) . . . . ?
N6 C17 C18 C19 -178.6(12) . . . . ?
F2 C18 C19 C20 178.5(12) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C18 C17 C22 C21 0.0(19) . . . . ?
N6 C17 C22 C21 177.8(12) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C2 C1 N1 C4 1(2) . . . . ?
C3 C4 N1 C1 0.9(18) . . . . ?
C5 C4 N1 C1 -178.4(11) . . . . ?
C4 C3 N2 C2 -0.2(18) . . . . ?
C4 C3 N2 Hg1 -179.7(9) . . . . ?
C1 C2 N2 C3 2.4(19) . . . . ?
C1 C2 N2 Hg1 -178.0(10) . . . . ?
O1 C5 N3 C6 4(2) . . . . ?
C4 C5 N3 C6 -179.3(11) . . . . ?
C11 C6 N3 C5 2(2) . . . . ?
C7 C6 N3 C5 -174.9(13) . . . . ?
C14 C15 N4 C12 0.0(18) . . . . ?
C16 C15 N4 C12 178.2(11) . . . . ?
C13 C12 N4 C15 -1(2) . . . . ?
C12 C13 N5 C14 -1(2) . . . . ?
C15 C14 N5 C13 0(2) . . . . ?
O2 C16 N6 C17 3(2) . . . . ?
C15 C16 N6 C17 -177.6(12) . . . . ?
C18 C17 N6 C16 175.6(12) . . . . ?
C22 C17 N6 C16 -2(2) . . . . ?
C3 N2 Hg1 Cl2 -4.8(9) . . . . ?
C2 N2 Hg1 Cl2 175.6(9) . . . . ?
C3 N2 Hg1 Cl1 176.4(9) . . . . ?
C2 N2 Hg1 Cl1 -3.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.261


data_global

# Attachment '2F-HgI2.cif'


data_shelxl
#TrackingRef '2F-HgI2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 F Hg I2 N3 O, C11 H8 F N3 O'
_chemical_formula_sum            'C22 H16 F2 Hg1 I2 N6 O2'
_chemical_formula_weight         888.80

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.9671(11)
_cell_length_b                   7.6637(5)
_cell_length_c                   23.921(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.728(7)
_cell_angle_gamma                90.00
_cell_volume                     2507.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1700
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      29.23

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    8.649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1827
_exptl_absorpt_correction_T_max  0.3232
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16312
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         29.23
_reflns_number_total             6751
_reflns_number_gt                4847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0493P)²+1.3072P] 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         6751
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.009
_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 0.7070(5) 0.3976(11) 0.4774(3) 0.063(2) Uani 1 1 d . . .
H1 H 0.7732 0.4034 0.4938 0.076 Uiso 1 1 calc R . .
C2 C 0.6750(5) 0.4735(11) 0.4239(3) 0.0587(18) Uani 1 1 d . . .
H2 H 0.7192 0.5301 0.4059 0.070 Uiso 1 1 calc R . .
C3 C 0.5203(5) 0.3855(9) 0.4269(3) 0.0477(15) Uani 1 1 d . . .
H3 H 0.4541 0.3787 0.4104 0.057 Uiso 1 1 calc R . .
C4 C 0.5538(4) 0.3132(9) 0.4799(3) 0.0464(14) Uani 1 1 d . . .
C5 C 0.4835(4) 0.2249(8) 0.5108(3) 0.0458(14) Uani 1 1 d . . .
C6 C 0.4863(5) 0.0649(8) 0.6010(3) 0.0472(14) Uani 1 1 d . . .
C7 C 0.5505(5) -0.0120(9) 0.6477(3) 0.0518(15) Uani 1 1 d . . .
C8 C 0.5196(6) -0.0953(9) 0.6911(3) 0.0616(19) Uani 1 1 d . . .
H8 H 0.5645 -0.1429 0.7214 0.074 Uiso 1 1 calc R . .
C9 C 0.4203(7) -0.1078(10) 0.6893(4) 0.066(2) Uani 1 1 d . . .
H9 H 0.3975 -0.1640 0.7185 0.079 Uiso 1 1 calc R . .
C10 C 0.3551(6) -0.0364(10) 0.6440(4) 0.0636(19) Uani 1 1 d . . .
H10 H 0.2884 -0.0459 0.6428 0.076 Uiso 1 1 calc R . .
C11 C 0.3873(5) 0.0495(9) 0.6000(4) 0.0567(17) Uani 1 1 d . . .
H11 H 0.3420 0.0966 0.5698 0.068 Uiso 1 1 calc R . .
C12 C 0.3485(5) 0.2905(12) 0.1084(4) 0.068(2) Uani 1 1 d . . .
H12 H 0.2824 0.2636 0.0973 0.081 Uiso 1 1 calc R . .
C13 C 0.3838(5) 0.3424(11) 0.1632(3) 0.0595(18) Uani 1 1 d . . .
H13 H 0.3408 0.3500 0.1881 0.071 Uiso 1 1 calc R . .
C14 C 0.5346(5) 0.3666(10) 0.1447(3) 0.0563(17) Uani 1 1 d . . .
H14 H 0.6009 0.3899 0.1565 0.068 Uiso 1 1 calc R . .
C15 C 0.4984(4) 0.3166(9) 0.0886(3) 0.0486(15) Uani 1 1 d . . .
C16 C 0.5649(5) 0.3023(11) 0.0475(3) 0.0599(18) Uani 1 1 d . . .
C17 C 0.5531(5) 0.2201(10) -0.0540(3) 0.0525(16) Uani 1 1 d . . .
C18 C 0.4877(5) 0.1564(11) -0.1018(3) 0.0589(18) Uani 1 1 d . . .
C19 C 0.5132(6) 0.1207(11) -0.1530(3) 0.0639(19) Uani 1 1 d . . .
H19 H 0.4673 0.0793 -0.1839 0.077 Uiso 1 1 calc R . .
C20 C 0.6076(6) 0.1477(13) -0.1573(4) 0.072(2) Uani 1 1 d . . .
H20 H 0.6267 0.1238 -0.1915 0.087 Uiso 1 1 calc R . .
C21 C 0.6752(6) 0.2100(12) -0.1115(4) 0.074(2) Uani 1 1 d . . .
H21 H 0.7392 0.2297 -0.1154 0.089 Uiso 1 1 calc R . .
C22 C 0.6491(5) 0.2435(11) -0.0600(3) 0.0606(18) Uani 1 1 d . . .
H22 H 0.6960 0.2820 -0.0291 0.073 Uiso 1 1 calc R . .
N1 N 0.6490(4) 0.3190(9) 0.5056(3) 0.0561(15) Uani 1 1 d . . .
N2 N 0.5809(4) 0.4650(8) 0.3987(2) 0.0500(13) Uani 1 1 d . . .
N3 N 0.5283(4) 0.1513(8) 0.5609(2) 0.0510(13) Uani 1 1 d . . .
H3A H 0.5910 0.1591 0.5689 0.061 Uiso 1 1 calc R . .
N4 N 0.4050(4) 0.2772(9) 0.0705(3) 0.0570(15) Uani 1 1 d . . .
N5 N 0.4759(4) 0.3819(9) 0.1822(3) 0.0598(15) Uani 1 1 d . . .
N6 N 0.5172(4) 0.2516(9) -0.0053(3) 0.0623(16) Uani 1 1 d . . .
H6A H 0.4552 0.2368 -0.0088 0.075 Uiso 1 1 calc R . .
O1 O 0.3962(3) 0.2239(8) 0.4908(2) 0.0630(13) Uani 1 1 d . . .
O2 O 0.6513(4) 0.3315(12) 0.0607(3) 0.097(2) Uani 1 1 d . . .
Hg1 Hg 0.522872(18) 0.57804(4) 0.292116(13) 0.05323(9) Uani 1 1 d . . .
I1 I 0.69601(3) 0.62509(8) 0.27220(2) 0.06315(15) Uani 1 1 d . . .
I2 I 0.33899(3) 0.57199(7) 0.29768(2) 0.05815(13) Uani 1 1 d . . .
F1 F 0.6477(3) -0.0022(7) 0.6472(2) 0.0687(12) Uani 1 1 d . . .
F2 F 0.3934(3) 0.1346(9) -0.0961(2) 0.0951(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.303(10) . ?
C1 C2 1.393(11) . ?
C1 H1 0.9300 . ?
C2 N2 1.331(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.331(9) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9300 . ?
C4 N1 1.346(7) . ?
C4 C5 1.504(9) . ?
C5 O1 1.216(7) . ?
C5 N3 1.357(8) . ?
C6 C11 1.384(10) . ?
C6 N3 1.390(9) . ?
C6 C7 1.412(9) . ?
C7 C8 1.361(11) . ?
C7 F1 1.363(8) . ?
C8 C9 1.383(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.323(10) . ?
C12 C13 1.363(11) . ?
C12 H12 0.9300 . ?
C13 N5 1.310(8) . ?
C13 H13 0.9300 . ?
C14 N5 1.337(10) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 N4 1.323(8) . ?
C15 C16 1.487(10) . ?
C16 O2 1.205(8) . ?
C16 N6 1.358(9) . ?
C17 N6 1.381(10) . ?
C17 C22 1.388(10) . ?
C17 C18 1.399(10) . ?
C18 F2 1.361(8) . ?
C18 C19 1.372(11) . ?
C19 C20 1.358(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N2 Hg1 2.659(6) . ?
N3 H3A 0.8600 . ?
N6 H6A 0.8600 . ?
Hg1 I1 2.5832(5) . ?
Hg1 I2 2.5991(5) . ?

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 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N2 C2 C1 119.9(7) . . ?
N2 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N2 C3 C4 121.3(6) . . ?
N2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C4 C3 121.7(6) . . ?
N1 C4 C5 118.3(6) . . ?
C3 C4 C5 120.0(5) . . ?
O1 C5 N3 126.2(6) . . ?
O1 C5 C4 120.8(6) . . ?
N3 C5 C4 113.0(5) . . ?
C11 C6 N3 126.2(6) . . ?
C11 C6 C7 116.7(7) . . ?
N3 C6 C7 117.1(6) . . ?
C8 C7 F1 120.3(6) . . ?
C8 C7 C6 123.4(7) . . ?
F1 C7 C6 116.3(6) . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.3(7) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 120.2(7) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N4 C12 C13 122.2(7) . . ?
N4 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
N5 C13 C12 122.6(7) . . ?
N5 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N5 C14 C15 121.4(6) . . ?
N5 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N4 C15 C14 121.3(6) . . ?
N4 C15 C16 118.3(6) . . ?
C14 C15 C16 120.4(6) . . ?
O2 C16 N6 125.0(8) . . ?
O2 C16 C15 122.6(7) . . ?
N6 C16 C15 112.4(6) . . ?
N6 C17 C22 126.0(6) . . ?
N6 C17 C18 117.5(6) . . ?
C22 C17 C18 116.4(7) . . ?
F2 C18 C19 119.9(7) . . ?
F2 C18 C17 116.4(7) . . ?
C19 C18 C17 123.7(7) . . ?
C20 C19 C18 118.0(8) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 120.8(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.8(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.3(7) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C1 N1 C4 116.1(6) . . ?
C2 N2 C3 117.6(6) . . ?
C2 N2 Hg1 119.9(5) . . ?
C3 N2 Hg1 122.3(4) . . ?
C5 N3 C6 128.6(5) . . ?
C5 N3 H3A 115.7 . . ?
C6 N3 H3A 115.7 . . ?
C12 N4 C15 116.4(6) . . ?
C13 N5 C14 116.1(6) . . ?
C16 N6 C17 129.9(6) . . ?
C16 N6 H6A 115.1 . . ?
C17 N6 H6A 115.1 . . ?
I1 Hg1 I2 169.66(2) . . ?
I1 Hg1 N2 96.21(12) . . ?
I2 Hg1 N2 93.25(12) . . ?

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 -1.2(13) . . . . ?
N2 C3 C4 N1 -0.2(10) . . . . ?
N2 C3 C4 C5 179.7(6) . . . . ?
N1 C4 C5 O1 176.2(7) . . . . ?
C3 C4 C5 O1 -3.7(10) . . . . ?
N1 C4 C5 N3 -3.7(9) . . . . ?
C3 C4 C5 N3 176.3(6) . . . . ?
C11 C6 C7 C8 -1.3(10) . . . . ?
N3 C6 C7 C8 177.7(7) . . . . ?
C11 C6 C7 F1 177.5(6) . . . . ?
N3 C6 C7 F1 -3.6(9) . . . . ?
F1 C7 C8 C9 -177.9(6) . . . . ?
C6 C7 C8 C9 0.8(11) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
N3 C6 C11 C10 -178.0(7) . . . . ?
C7 C6 C11 C10 0.8(10) . . . . ?
C9 C10 C11 C6 0.0(12) . . . . ?
N4 C12 C13 N5 -0.3(15) . . . . ?
N5 C14 C15 N4 -2.0(12) . . . . ?
N5 C14 C15 C16 179.3(7) . . . . ?
N4 C15 C16 O2 -178.1(8) . . . . ?
C14 C15 C16 O2 0.6(13) . . . . ?
N4 C15 C16 N6 1.1(11) . . . . ?
C14 C15 C16 N6 179.8(7) . . . . ?
N6 C17 C18 F2 1.3(11) . . . . ?
C22 C17 C18 F2 -179.5(7) . . . . ?
N6 C17 C18 C19 179.5(8) . . . . ?
C22 C17 C18 C19 -1.4(12) . . . . ?
F2 C18 C19 C20 178.6(8) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 -0.4(13) . . . . ?
C19 C20 C21 C22 1.2(14) . . . . ?
C20 C21 C22 C17 -2.1(14) . . . . ?
N6 C17 C22 C21 -178.9(8) . . . . ?
C18 C17 C22 C21 2.1(12) . . . . ?
C2 C1 N1 C4 0.4(12) . . . . ?
C3 C4 N1 C1 0.3(10) . . . . ?
C5 C4 N1 C1 -179.6(7) . . . . ?
C1 C2 N2 C3 1.3(11) . . . . ?
C1 C2 N2 Hg1 -173.2(6) . . . . ?
C4 C3 N2 C2 -0.6(10) . . . . ?
C4 C3 N2 Hg1 173.7(5) . . . . ?
O1 C5 N3 C6 -2.3(12) . . . . ?
C4 C5 N3 C6 177.7(6) . . . . ?
C11 C6 N3 C5 -6.0(11) . . . . ?
C7 C6 N3 C5 175.1(6) . . . . ?
C13 C12 N4 C15 0.2(13) . . . . ?
C14 C15 N4 C12 0.9(11) . . . . ?
C16 C15 N4 C12 179.6(7) . . . . ?
C12 C13 N5 C14 -0.8(13) . . . . ?
C15 C14 N5 C13 1.8(12) . . . . ?
O2 C16 N6 C17 0.9(15) . . . . ?
C15 C16 N6 C17 -178.4(7) . . . . ?
C22 C17 N6 C16 -3.6(14) . . . . ?
C18 C17 N6 C16 175.4(8) . . . . ?
C2 N2 Hg1 I1 8.6(5) . . . . ?
C3 N2 Hg1 I1 -165.6(5) . . . . ?
C2 N2 Hg1 I2 -167.2(5) . . . . ?
C3 N2 Hg1 I2 18.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.23
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.147
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
N3 H3A F1 0.8600 2.2500 2.651(7) 109.00 . yes
N3 H3A N1 0.8600 2.2200 2.674(8) 112.00 . yes
N6 H6A F2 0.8600 2.2300 2.643(8) 109.00 . yes
N6 H6A N4 0.8600 2.1700 2.634(9) 113.00 . yes
C11 H11 O1 0.9300 2.3800 2.959(10) 120.00 . yes
C22 H22 O2 0.9300 2.3900 2.959(10) 120.00 . yes


data_global

# Attachment '902222-corrected.cif'


data_d:\determination\solution\c54\khc54-abs1
#TrackingRef '902222-corrected.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Br2 Hg1 I1 N3 O1'
_chemical_formula_sum            'C11 H8 Br2 Hg1 I1 N3 O1'
_chemical_formula_weight         685.49

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'
Hg Hg -2.3894 9.2266 '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'
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                   7.893(3)
_cell_length_b                   8.012(3)
_cell_length_c                   13.861(5)
_cell_angle_alpha                101.27(3)
_cell_angle_beta                 92.18(3)
_cell_angle_gamma                115.00(3)
_cell_volume                     771.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2.87
_cell_measurement_theta_min      29.22
_cell_measurement_theta_max      8660

_exptl_crystal_description       Prism
_exptl_crystal_colour            Browm
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    17.140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS IIT'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8660
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         29.22
_reflns_number_total             4127
_reflns_number_gt                3066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.1090P)²+29.7340P] 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         4127
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3025
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.003
_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 0.491(4) 0.417(3) 0.239(2) 0.056(6) Uani 1 1 d . . .
H1 H 0.4071 0.2935 0.2389 0.067 Uiso 1 1 calc R . .
C2 C 0.522(4) 0.554(3) 0.3242(18) 0.051(6) Uani 1 1 d . . .
H2 H 0.4620 0.5214 0.3787 0.061 Uiso 1 1 calc R . .
C3 C 0.723(3) 0.771(3) 0.2482(15) 0.040(4) Uani 1 1 d . . .
H3 H 0.8069 0.8949 0.2479 0.048 Uiso 1 1 calc R . .
C4 C 0.687(3) 0.624(3) 0.1635(15) 0.038(4) Uani 1 1 d . . .
C5 C 0.787(3) 0.678(3) 0.0747(17) 0.043(5) Uani 1 1 d . . .
C6 C 0.832(3) 0.517(3) -0.0879(17) 0.045(5) Uani 1 1 d . . .
C7 C 0.786(4) 0.344(3) -0.1503(13) 0.045(5) Uani 1 1 d . . .
C8 C 0.853(4) 0.328(5) -0.2406(16) 0.064(7) Uani 1 1 d . . .
H8 H 0.8151 0.2086 -0.2819 0.076 Uiso 1 1 calc R . .
C9 C 0.970(5) 0.480(5) -0.2695(17) 0.062(8) Uani 1 1 d . . .
H9 H 1.0208 0.4689 -0.3286 0.075 Uiso 1 1 calc R . .
C10 C 1.016(3) 0.661(4) -0.206(2) 0.053(6) Uani 1 1 d . . .
H10 H 1.0927 0.7698 -0.2260 0.063 Uiso 1 1 calc R . .
C11 C 0.949(4) 0.676(4) -0.1156(18) 0.054(6) Uani 1 1 d . . .
H11 H 0.9831 0.7950 -0.0741 0.065 Uiso 1 1 calc R . .
N1 N 0.568(3) 0.445(3) 0.1598(15) 0.047(4) Uani 1 1 d . . .
N2 N 0.641(3) 0.737(3) 0.3277(14) 0.042(4) Uani 1 1 d . . .
N3 N 0.756(3) 0.522(2) 0.0031(13) 0.045(4) Uani 1 1 d . . .
H3B H 0.6817 0.4143 0.0141 0.054 Uiso 1 1 calc R . .
O1 O 0.884(4) 0.845(3) 0.076(2) 0.091(9) Uani 1 1 d . . .
Hg1 Hg 0.73876(14) 0.98075(13) 0.48258(7) 0.0478(3) Uani 1 1 d . . .
I1 I 0.6064(3) 0.0873(2) -0.11242(14) 0.0602(5) Uani 1 1 d . . .
Br1 Br 0.8633(4) 0.8309(4) 0.5882(2) 0.0559(6) Uani 1 1 d . . .
Br2 Br 0.6618(4) 1.2337(4) 0.4474(2) 0.0601(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.29(3) . ?
C1 C2 1.38(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.35(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.32(3) . ?
C3 C4 1.42(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.33(3) . ?
C4 C5 1.52(3) . ?
C5 O1 1.23(3) . ?
C5 N3 1.36(3) . ?
C6 C11 1.36(3) . ?
C6 C7 1.37(3) . ?
C6 N3 1.42(3) . ?
C7 C8 1.38(3) . ?
C7 I1 2.13(2) . ?
C8 C9 1.33(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.43(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N2 Hg1 2.447(19) . ?
N3 H3B 0.8600 . ?
Hg1 Br2 2.474(3) . ?
Hg1 Br1 2.476(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126(2) . . ?
N1 C1 H1 117.1 . . ?
C2 C1 H1 117.1 . . ?
N2 C2 C1 119(2) . . ?
N2 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
N2 C3 C4 121.1(19) . . ?
N2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C4 C3 121.9(19) . . ?
N1 C4 C5 120.5(18) . . ?
C3 C4 C5 117.6(18) . . ?
O1 C5 N3 129(2) . . ?
O1 C5 C4 120(2) . . ?
N3 C5 C4 111.4(17) . . ?
C11 C6 C7 119(2) . . ?
C11 C6 N3 123(2) . . ?
C7 C6 N3 118.6(19) . . ?
C6 C7 C8 122(2) . . ?
C6 C7 I1 121.3(16) . . ?
C8 C7 I1 117(2) . . ?
C9 C8 C7 121(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 117(2) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C6 C11 C10 120(2) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C1 N1 C4 115(2) . . ?
C3 N2 C2 116.7(19) . . ?
C3 N2 Hg1 121.0(14) . . ?
C2 N2 Hg1 121.4(15) . . ?
C5 N3 C6 127.2(18) . . ?
C5 N3 H3B 116.4 . . ?
C6 N3 H3B 116.4 . . ?
N2 Hg1 Br2 106.2(4) . . ?
N2 Hg1 Br1 99.1(4) . . ?
Br2 Hg1 Br1 154.74(12) . . ?

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(5) . . . . ?
N2 C3 C4 N1 1(4) . . . . ?
N2 C3 C4 C5 179(2) . . . . ?
N1 C4 C5 O1 174(3) . . . . ?
C3 C4 C5 O1 -5(4) . . . . ?
N1 C4 C5 N3 -8(3) . . . . ?
C3 C4 C5 N3 174(2) . . . . ?
C11 C6 C7 C8 -1(4) . . . . ?
N3 C6 C7 C8 179(2) . . . . ?
C11 C6 C7 I1 179.4(19) . . . . ?
N3 C6 C7 I1 -1(3) . . . . ?
C6 C7 C8 C9 2(4) . . . . ?
I1 C7 C8 C9 -178(2) . . . . ?
C7 C8 C9 C10 -3(4) . . . . ?
C8 C9 C10 C11 3(4) . . . . ?
C7 C6 C11 C10 1(4) . . . . ?
N3 C6 C11 C10 -179(2) . . . . ?
C9 C10 C11 C6 -2(4) . . . . ?
C2 C1 N1 C4 0(4) . . . . ?
C3 C4 N1 C1 -1(3) . . . . ?
C5 C4 N1 C1 -179(2) . . . . ?
C4 C3 N2 C2 1(3) . . . . ?
C4 C3 N2 Hg1 170.5(16) . . . . ?
C1 C2 N2 C3 -1(4) . . . . ?
C1 C2 N2 Hg1 -171(2) . . . . ?
O1 C5 N3 C6 1(5) . . . . ?
C4 C5 N3 C6 -177(2) . . . . ?
C11 C6 N3 C5 -1(4) . . . . ?
C7 C6 N3 C5 179(2) . . . . ?
C3 N2 Hg1 Br2 64.9(17) . . . . ?
C2 N2 Hg1 Br2 -125.6(18) . . . . ?
C3 N2 Hg1 Br1 -114.8(17) . . . . ?
C2 N2 Hg1 Br1 54.6(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.22
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.537


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
N3 H3B I1 0.8600 2.6600 3.208(16) 122.00 . yes
N3 H3B N1 0.8600 2.2500 2.70(3) 112.00 . yes
C3 H3 O1 0.9300 2.4800 2.80(3) 100.00 . yes
C11 H11 O1 0.9300 2.2700 2.90(4) 125.00 . yes


data_global
# Attachment '2I-HgCl2.cif'


data_c:\determination\solution\c49\khc49
#TrackingRef '2I-HgCl2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cl2 Hg1 I2 N6 O2'
_chemical_formula_weight         921.70

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'
Hg Hg -2.3894 9.2266 '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'
I I -0.4742 1.8119 '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
_symmetry_space_group_name_Hall  '-C 2yc'

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                   43.913(8)
_cell_length_b                   4.0980(6)
_cell_length_c                   15.368(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.707(13)
_cell_angle_gamma                90.00
_cell_volume                     2674.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14166
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.28

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    8.293
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14166
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         29.28
_reflns_number_total             3622
_reflns_number_gt                2883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0393P)²+5.6285P] 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         3622
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.006
_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 0.0695(2) 0.085(3) 0.2975(7) 0.076(3) Uani 1 1 d . . .
H1 H 0.0668 0.0242 0.3534 0.092 Uiso 1 1 calc R . .
C2 C 0.0469(2) -0.001(2) 0.2216(7) 0.066(2) Uani 1 1 d . . .
H2 H 0.0294 -0.1174 0.2280 0.080 Uiso 1 1 calc R . .
C3 C 0.07481(18) 0.239(2) 0.1350(6) 0.059(2) Uani 1 1 d . . .
H3 H 0.0776 0.2973 0.0791 0.071 Uiso 1 1 calc R . .
C4 C 0.09748(16) 0.325(2) 0.2125(5) 0.0476(16) Uani 1 1 d . . .
C5 C 0.12602(17) 0.520(2) 0.2037(5) 0.0496(17) Uani 1 1 d . . .
C6 C 0.17351(16) 0.7662(18) 0.3065(5) 0.0443(15) Uani 1 1 d . . .
C7 C 0.18946(18) 0.8179(19) 0.3974(5) 0.0471(16) Uani 1 1 d . . .
C8 C 0.2181(2) 0.972(2) 0.4186(6) 0.062(2) Uani 1 1 d . . .
H8 H 0.2289 0.9956 0.4787 0.075 Uiso 1 1 calc R . .
C9 C 0.2313(2) 1.091(3) 0.3536(6) 0.062(2) Uani 1 1 d . . .
H9 H 0.2505 1.2013 0.3694 0.074 Uiso 1 1 calc R . .
C10 C 0.21607(18) 1.047(2) 0.2645(6) 0.0554(19) Uani 1 1 d . . .
H10 H 0.2250 1.1266 0.2200 0.067 Uiso 1 1 calc R . .
C11 C 0.18723(17) 0.884(2) 0.2403(5) 0.0484(16) Uani 1 1 d . . .
H11 H 0.1772 0.8534 0.1799 0.058 Uiso 1 1 calc R . .
N1 N 0.09516(16) 0.252(2) 0.2940(5) 0.0623(18) Uani 1 1 d . . .
N2 N 0.04901(16) 0.075(2) 0.1397(5) 0.0638(19) Uani 1 1 d . . .
N3 N 0.14524(14) 0.5941(19) 0.2846(4) 0.0495(14) Uani 1 1 d . . .
H3B H 0.1390 0.5240 0.3300 0.059 Uiso 1 1 calc R . .
O1 O 0.12939(14) 0.602(2) 0.1312(4) 0.0701(18) Uani 1 1 d . . .
Hg1 Hg 0.0000 0.0000 0.0000 0.05391(15) Uani 1 2 d S . .
Cl1 Cl -0.02222(4) -0.3830(5) 0.08295(15) 0.0565(5) Uani 1 1 d . . .
I1 I 0.169140(15) 0.65541(15) 0.49986(3) 0.06312(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.332(12) . ?
C1 C2 1.372(14) . ?
C1 H1 0.9300 . ?
C2 N2 1.322(12) . ?
C2 H2 0.9300 . ?
C3 N2 1.335(11) . ?
C3 C4 1.388(11) . ?
C3 H3 0.9300 . ?
C4 N1 1.316(10) . ?
C4 C5 1.521(11) . ?
C5 O1 1.208(9) . ?
C5 N3 1.349(9) . ?
C6 N3 1.393(9) . ?
C6 C11 1.393(10) . ?
C6 C7 1.411(10) . ?
C7 C8 1.372(12) . ?
C7 I1 2.106(8) . ?
C8 C9 1.367(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N2 Hg1 2.644(7) . ?
N3 H3B 0.8600 . ?
Hg1 Cl1 2.382(2) . ?
Hg1 Cl1 2.382(2) 5 ?
Hg1 N2 2.644(7) 5 ?

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(9) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C2 C1 122.4(8) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 120.9(8) . . ?
N2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C4 C3 123.2(7) . . ?
N1 C4 C5 117.9(7) . . ?
C3 C4 C5 118.9(7) . . ?
O1 C5 N3 126.4(7) . . ?
O1 C5 C4 121.7(7) . . ?
N3 C5 C4 111.9(7) . . ?
N3 C6 C11 121.6(7) . . ?
N3 C6 C7 120.2(7) . . ?
C11 C6 C7 118.2(7) . . ?
C8 C7 C6 120.0(8) . . ?
C8 C7 I1 120.4(6) . . ?
C6 C7 I1 119.7(5) . . ?
C9 C8 C7 121.7(8) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 119.4(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.5(8) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.2(7) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C4 N1 C1 115.2(8) . . ?
C2 N2 C3 115.9(8) . . ?
C2 N2 Hg1 120.3(6) . . ?
C3 N2 Hg1 122.8(6) . . ?
C5 N3 C6 130.3(7) . . ?
C5 N3 H3B 114.8 . . ?
C6 N3 H3B 114.8 . . ?
Cl1 Hg1 Cl1 180.0 . 5 ?
Cl1 Hg1 N2 89.90(18) . 5 ?
Cl1 Hg1 N2 90.10(18) 5 5 ?
Cl1 Hg1 N2 90.10(18) . . ?
Cl1 Hg1 N2 89.90(18) 5 . ?
N2 Hg1 N2 179.998(1) 5 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 0.2(18) . . . . ?
N2 C3 C4 N1 -0.1(14) . . . . ?
N2 C3 C4 C5 -178.4(8) . . . . ?
N1 C4 C5 O1 -178.2(9) . . . . ?
C3 C4 C5 O1 0.1(13) . . . . ?
N1 C4 C5 N3 -0.7(11) . . . . ?
C3 C4 C5 N3 177.7(8) . . . . ?
N3 C6 C7 C8 176.4(8) . . . . ?
C11 C6 C7 C8 -1.9(11) . . . . ?
N3 C6 C7 I1 -3.2(9) . . . . ?
C11 C6 C7 I1 178.5(6) . . . . ?
C6 C7 C8 C9 2.9(14) . . . . ?
I1 C7 C8 C9 -177.4(8) . . . . ?
C7 C8 C9 C10 -2.2(15) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
N3 C6 C11 C10 -178.1(7) . . . . ?
C7 C6 C11 C10 0.2(12) . . . . ?
C9 C10 C11 C6 0.5(13) . . . . ?
C3 C4 N1 C1 1.0(14) . . . . ?
C5 C4 N1 C1 179.2(9) . . . . ?
C2 C1 N1 C4 -1.0(16) . . . . ?
C1 C2 N2 C3 0.6(15) . . . . ?
C1 C2 N2 Hg1 -168.4(9) . . . . ?
C4 C3 N2 C2 -0.7(14) . . . . ?
C4 C3 N2 Hg1 168.1(6) . . . . ?
O1 C5 N3 C6 -2.8(15) . . . . ?
C4 C5 N3 C6 179.8(7) . . . . ?
C11 C6 N3 C5 -2.6(13) . . . . ?
C7 C6 N3 C5 179.2(8) . . . . ?
C2 N2 Hg1 Cl1 -21.4(8) . . . . ?
C3 N2 Hg1 Cl1 170.3(7) . . . . ?
C2 N2 Hg1 Cl1 158.6(8) . . . 5 ?
C3 N2 Hg1 Cl1 -9.7(7) . . . 5 ?
C2 N2 Hg1 N2 -156.3(14) . . . 5 ?
C3 N2 Hg1 N2 35.4(7) . . . 5 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.28
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.184


data_global
# Attachment '902224-corrected.cif'


data_d:\determination\solution\d72\khd72-abs1
#TrackingRef '902224-corrected.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Hg1 I3 N3 O1'
_chemical_formula_sum            'C11 H8 Hg1 I3 N3 O1'
_chemical_formula_weight         779.49

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'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   14.3544(9)
_cell_length_b                   7.8891(6)
_cell_length_c                   14.7440(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.842(5)
_cell_angle_gamma                90.00
_cell_volume                     1645.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12435
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      29.18

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    14.981
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0221
_exptl_absorpt_correction_T_max  0.1083
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12435
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         29.18
_reflns_number_total             4418
_reflns_number_gt                3779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.1061P)²+0.6022P] 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       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4418
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.6790(7) 0.0498(16) 0.5946(7) 0.058(3) Uani 1 1 d . . .
H1 H 0.7286 0.0061 0.5686 0.070 Uiso 1 1 calc R . .
C2 C 0.6803(8) 0.0298(15) 0.6886(7) 0.054(2) Uani 1 1 d . . .
H2 H 0.7311 -0.0259 0.7237 0.065 Uiso 1 1 calc R . .
C3 C 0.5409(6) 0.1662(13) 0.6761(6) 0.0455(18) Uani 1 1 d . . .
H3 H 0.4910 0.2076 0.7024 0.055 Uiso 1 1 calc R . .
C4 C 0.5400(6) 0.1880(12) 0.5823(6) 0.0437(17) Uani 1 1 d . . .
C5 C 0.4570(7) 0.2771(13) 0.5262(7) 0.051(2) Uani 1 1 d . . .
C6 C 0.4059(6) 0.3771(11) 0.3656(6) 0.0417(16) Uani 1 1 d . . .
C7 C 0.4275(6) 0.3797(11) 0.2766(6) 0.0438(17) Uani 1 1 d . . .
C8 C 0.3682(7) 0.4527(13) 0.2047(7) 0.051(2) Uani 1 1 d . . .
H8 H 0.3850 0.4540 0.1464 0.061 Uiso 1 1 calc R . .
C9 C 0.2839(9) 0.5245(15) 0.2178(8) 0.061(3) Uani 1 1 d . . .
H9 H 0.2433 0.5733 0.1689 0.074 Uiso 1 1 calc R . .
C10 C 0.2611(8) 0.5221(16) 0.3054(9) 0.064(3) Uani 1 1 d . . .
H10 H 0.2039 0.5674 0.3155 0.077 Uiso 1 1 calc R . .
C11 C 0.3237(8) 0.4520(14) 0.3781(8) 0.059(2) Uani 1 1 d . . .
H11 H 0.3089 0.4564 0.4371 0.070 Uiso 1 1 calc R . .
N1 N 0.6088(7) 0.1298(13) 0.5411(6) 0.055(2) Uani 1 1 d . . .
N2 N 0.6124(6) 0.0867(11) 0.7289(6) 0.0497(17) Uani 1 1 d . . .
N3 N 0.4683(6) 0.3009(12) 0.4372(5) 0.0502(18) Uani 1 1 d . . .
H3B H 0.5206 0.2644 0.4233 0.060 Uiso 1 1 calc R . .
O1 O 0.3918(7) 0.3247(15) 0.5615(6) 0.081(3) Uani 1 1 d . . .
Hg1 Hg 0.61409(2) 0.05876(5) 0.90907(3) 0.04932(17) Uani 1 1 d . . .
I1 I 0.77515(4) -0.09808(8) 0.93913(4) 0.04779(19) Uani 1 1 d . . .
I2 I 0.46391(4) 0.23648(9) 0.91815(5) 0.0527(2) Uani 1 1 d . . .
I3 I 0.55436(6) 0.27243(10) 0.24886(5) 0.0601(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.329(14) . ?
C1 C2 1.392(15) . ?
C1 H1 0.9300 . ?
C2 N2 1.305(13) . ?
C2 H2 0.9300 . ?
C3 N2 1.333(13) . ?
C3 C4 1.392(12) . ?
C3 H3 0.9300 . ?
C4 N1 1.327(12) . ?
C4 C5 1.503(13) . ?
C5 O1 1.206(12) . ?
C5 N3 1.362(12) . ?
C6 C11 1.360(13) . ?
C6 N3 1.398(11) . ?
C6 C7 1.399(13) . ?
C7 C8 1.368(13) . ?
C7 I3 2.111(9) . ?
C8 C9 1.379(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(15) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N2 Hg1 2.661(8) . ?
N3 H3B 0.8600 . ?
Hg1 I1 2.5927(7) . ?
Hg1 I2 2.5942(7) . ?

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 121.6(9) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N2 C2 C1 122.1(10) . . ?
N2 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N2 C3 C4 121.0(8) . . ?
N2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C4 C3 122.0(9) . . ?
N1 C4 C5 119.4(8) . . ?
C3 C4 C5 118.5(8) . . ?
O1 C5 N3 127.0(10) . . ?
O1 C5 C4 120.6(9) . . ?
N3 C5 C4 112.4(8) . . ?
C11 C6 N3 122.9(9) . . ?
C11 C6 C7 117.2(9) . . ?
N3 C6 C7 119.9(8) . . ?
C8 C7 C6 121.7(9) . . ?
C8 C7 I3 117.5(7) . . ?
C6 C7 I3 120.8(7) . . ?
C7 C8 C9 120.6(10) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 118.5(10) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 120.0(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 121.9(11) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C4 N1 C1 116.2(8) . . ?
C2 N2 C3 117.1(8) . . ?
C2 N2 Hg1 123.1(7) . . ?
C3 N2 Hg1 119.8(6) . . ?
C5 N3 C6 128.3(8) . . ?
C5 N3 H3B 115.8 . . ?
C6 N3 H3B 115.8 . . ?
I1 Hg1 I2 166.83(3) . . ?
I1 Hg1 N2 93.79(18) . . ?
I2 Hg1 N2 98.08(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(2) . . . . ?
N2 C3 C4 N1 0.8(16) . . . . ?
N2 C3 C4 C5 179.4(9) . . . . ?
N1 C4 C5 O1 176.9(11) . . . . ?
C3 C4 C5 O1 -1.7(16) . . . . ?
N1 C4 C5 N3 -5.9(15) . . . . ?
C3 C4 C5 N3 175.5(9) . . . . ?
C11 C6 C7 C8 -0.7(14) . . . . ?
N3 C6 C7 C8 179.9(9) . . . . ?
C11 C6 C7 I3 178.7(8) . . . . ?
N3 C6 C7 I3 -0.7(12) . . . . ?
C6 C7 C8 C9 -0.9(15) . . . . ?
I3 C7 C8 C9 179.7(8) . . . . ?
C7 C8 C9 C10 0.5(17) . . . . ?
C8 C9 C10 C11 1.5(19) . . . . ?
N3 C6 C11 C10 -177.8(11) . . . . ?
C7 C6 C11 C10 2.8(17) . . . . ?
C9 C10 C11 C6 -3(2) . . . . ?
C3 C4 N1 C1 -0.2(16) . . . . ?
C5 C4 N1 C1 -178.8(10) . . . . ?
C2 C1 N1 C4 -0.5(18) . . . . ?
C1 C2 N2 C3 -0.2(17) . . . . ?
C1 C2 N2 Hg1 -178.3(9) . . . . ?
C4 C3 N2 C2 -0.5(15) . . . . ?
C4 C3 N2 Hg1 177.6(7) . . . . ?
O1 C5 N3 C6 -4(2) . . . . ?
C4 C5 N3 C6 179.4(9) . . . . ?
C11 C6 N3 C5 4.9(17) . . . . ?
C7 C6 N3 C5 -175.7(10) . . . . ?
C2 N2 Hg1 I1 -0.5(9) . . . . ?
C3 N2 Hg1 I1 -178.6(7) . . . . ?
C2 N2 Hg1 I2 173.8(9) . . . . ?
C3 N2 Hg1 I2 -4.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.347



