# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Nasser Safari'
_publ_contact_author_email       n-safari@cc.sbu.ac.ir
loop_
_publ_author_name
'Behrouz Notash'
'Nasser Safari'
'Hamid Reza Khavasi'

data_1
_database_code_depnum_ccdc_archive 'CCDC 835327'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Cl4 Hg2 N6'
_chemical_formula_sum            'C22 H18 Cl4 Hg2 N6'
_chemical_formula_weight         909.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.582(2)
_cell_length_b                   15.457(3)
_cell_length_c                   14.730(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.69(3)
_cell_angle_gamma                90.00
_cell_volume                     2634.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.760
_cell_measurement_theta_max      29.27

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    12.071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_T_max  0.233
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20628
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         29.27
_reflns_number_total             7103
_reflns_number_gt                4447
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+7.9148P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7103
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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 -0.14719(3) 0.14777(3) 0.77677(3) 0.04685(12) Uani 1 1 d . . .
Hg2 Hg 0.68714(3) -0.35215(3) 0.66617(3) 0.04467(11) Uani 1 1 d . . .
Cl1 Cl -0.1469(4) 0.1491(3) 0.6178(2) 0.0866(11) Uani 1 1 d . . .
Cl2 Cl -0.2549(2) 0.1392(2) 0.90883(18) 0.0545(7) Uani 1 1 d . . .
Cl3 Cl 0.8006(2) -0.3587(2) 0.53759(18) 0.0533(6) Uani 1 1 d . . .
Cl4 Cl 0.6894(3) -0.3479(2) 0.82761(19) 0.0637(7) Uani 1 1 d . . .
N1 N 0.5657(6) 0.5254(5) 0.6440(5) 0.0369(17) Uani 1 1 d . . .
N2 N 0.3230(7) 0.4222(6) 0.7499(6) 0.046(2) Uani 1 1 d . . .
N3 N -0.0112(6) 0.2599(6) 0.8244(6) 0.0395(18) Uani 1 1 d . . .
N4 N -0.0166(6) 0.0272(5) 0.8082(5) 0.0383(18) Uani 1 1 d . . .
N5 N 0.2988(7) -0.1439(7) 0.7127(6) 0.052(2) Uani 1 1 d . . .
N6 N 0.5558(6) -0.2388(6) 0.6231(6) 0.0411(19) Uani 1 1 d . . .
C1 C 0.4774(8) 0.5076(7) 0.6972(7) 0.041(2) Uani 1 1 d . . .
H1 H 0.4596 0.5470 0.7422 0.049 Uiso 1 1 calc R . .
C2 C 0.5941(7) 0.4667(6) 0.5817(6) 0.038(2) Uani 1 1 d . . .
H2 H 0.6549 0.4787 0.5446 0.046 Uiso 1 1 calc R . .
C3 C 0.5359(8) 0.3893(7) 0.5709(7) 0.045(2) Uani 1 1 d . . .
H3 H 0.5579 0.3489 0.5282 0.054 Uiso 1 1 calc R . .
C4 C 0.4432(8) 0.3733(6) 0.6256(6) 0.040(2) Uani 1 1 d . . .
H4 H 0.4022 0.3217 0.6197 0.048 Uiso 1 1 calc R . .
C5 C 0.4128(8) 0.4339(6) 0.6879(7) 0.039(2) Uani 1 1 d . . .
C6 C 0.2417(8) 0.3708(6) 0.7299(7) 0.038(2) Uani 1 1 d . . .
H6 H 0.2385 0.3450 0.6727 0.045 Uiso 1 1 calc R . .
C7 C 0.1513(7) 0.3497(8) 0.7937(7) 0.042(2) Uani 1 1 d . . .
C8 C 0.1445(10) 0.3895(8) 0.8768(8) 0.053(3) Uani 1 1 d . . .
H8 H 0.1967 0.4326 0.8949 0.064 Uiso 1 1 calc R . .
C9 C 0.0580(10) 0.3638(8) 0.9329(8) 0.056(3) Uani 1 1 d . . .
H9 H 0.0506 0.3900 0.9891 0.067 Uiso 1 1 calc R . .
C10 C -0.0158(10) 0.2999(8) 0.9047(8) 0.051(3) Uani 1 1 d . . .
H10 H -0.0728 0.2830 0.9435 0.061 Uiso 1 1 calc R . .
C11 C 0.0726(8) 0.2866(7) 0.7694(7) 0.042(2) Uani 1 1 d . . .
H11 H 0.0767 0.2609 0.7125 0.050 Uiso 1 1 calc R . .
C12 C 0.0694(8) 0.0087(7) 0.7543(7) 0.044(2) Uani 1 1 d . . .
H12 H 0.0786 0.0431 0.7034 0.053 Uiso 1 1 calc R . .
C13 C -0.0281(8) -0.0212(7) 0.8822(6) 0.038(2) Uani 1 1 d . . .
H13 H -0.0879 -0.0087 0.9201 0.045 Uiso 1 1 calc R . .
C14 C 0.0445(8) -0.0886(7) 0.9046(7) 0.044(2) Uani 1 1 d . . .
H14 H 0.0347 -0.1203 0.9574 0.053 Uiso 1 1 calc R . .
C15 C 0.1333(8) -0.1094(7) 0.8477(7) 0.040(2) Uani 1 1 d . . .
H15 H 0.1829 -0.1554 0.8611 0.048 Uiso 1 1 calc R . .
C16 C 0.1457(7) -0.0593(7) 0.7705(7) 0.036(2) Uani 1 1 d . . .
C17 C 0.2355(8) -0.0771(7) 0.7070(7) 0.042(2) Uani 1 1 d . . .
H17 H 0.2469 -0.0379 0.6605 0.050 Uiso 1 1 calc R . .
C18 C 0.3877(8) -0.1572(8) 0.6513(7) 0.045(2) Uani 1 1 d . . .
C19 C 0.3997(11) -0.1141(10) 0.5701(9) 0.074(4) Uani 1 1 d . . .
H19 H 0.3458 -0.0723 0.5519 0.089 Uiso 1 1 calc R . .
C20 C 0.4906(12) -0.1321(11) 0.5155(10) 0.084(5) Uani 1 1 d . . .
H20 H 0.4994 -0.1038 0.4605 0.100 Uiso 1 1 calc R . .
C21 C 0.5688(8) -0.1953(7) 0.5477(7) 0.046(3) Uani 1 1 d . . .
H21 H 0.6329 -0.2071 0.5142 0.056 Uiso 1 1 calc R . .
C22 C 0.4666(8) -0.2202(6) 0.6736(7) 0.037(2) Uani 1 1 d . . .
H22 H 0.4577 -0.2518 0.7266 0.045 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0443(2) 0.0518(2) 0.0456(2) 0.0063(2) 0.01468(16) 0.00169(19)
Hg2 0.04172(19) 0.0413(2) 0.0524(2) -0.0070(2) 0.01741(17) -0.00221(18)
Cl1 0.132(3) 0.082(2) 0.0468(16) 0.0075(19) 0.0179(17) 0.007(3)
Cl2 0.0407(11) 0.0690(18) 0.0560(14) 0.0148(15) 0.0268(10) 0.0062(13)
Cl3 0.0423(11) 0.0628(17) 0.0559(14) -0.0076(14) 0.0140(10) -0.0007(13)
Cl4 0.0867(19) 0.0583(17) 0.0482(14) -0.0062(15) 0.0242(13) 0.0021(17)
N1 0.034(4) 0.037(4) 0.039(4) -0.002(3) 0.005(3) -0.007(3)
N2 0.043(4) 0.049(6) 0.048(5) -0.003(4) 0.016(4) -0.003(4)
N3 0.034(4) 0.045(5) 0.040(4) 0.012(4) 0.004(3) 0.002(3)
N4 0.037(4) 0.041(5) 0.038(4) -0.009(3) 0.010(3) -0.002(3)
N5 0.037(4) 0.059(6) 0.062(5) -0.003(5) 0.013(4) 0.014(4)
N6 0.037(4) 0.043(5) 0.044(5) -0.010(4) 0.015(3) 0.001(3)
C1 0.036(5) 0.041(6) 0.045(5) 0.002(4) 0.013(4) 0.000(4)
C2 0.033(4) 0.043(5) 0.040(5) 0.005(4) 0.007(4) -0.002(4)
C3 0.042(5) 0.043(5) 0.051(6) -0.007(5) 0.010(4) -0.001(4)
C4 0.036(4) 0.039(6) 0.045(5) -0.002(4) 0.004(4) -0.011(4)
C5 0.034(4) 0.040(5) 0.044(5) 0.009(5) 0.006(4) 0.005(4)
C6 0.035(4) 0.038(6) 0.042(5) 0.003(4) 0.010(4) 0.001(4)
C7 0.035(4) 0.041(5) 0.052(5) 0.016(5) 0.012(4) 0.001(5)
C8 0.058(6) 0.048(6) 0.055(7) 0.004(5) 0.010(5) -0.012(5)
C9 0.070(7) 0.056(8) 0.045(6) -0.009(6) 0.023(5) -0.015(6)
C10 0.054(6) 0.054(7) 0.047(6) 0.002(5) 0.016(5) -0.012(5)
C11 0.031(4) 0.042(6) 0.054(6) 0.006(5) 0.015(4) 0.008(4)
C12 0.040(5) 0.048(6) 0.046(6) 0.000(5) 0.017(4) 0.002(4)
C13 0.034(4) 0.043(6) 0.036(5) -0.002(4) 0.003(4) -0.003(4)
C14 0.046(5) 0.045(6) 0.041(5) -0.005(4) 0.011(4) -0.007(4)
C15 0.040(5) 0.040(5) 0.042(5) -0.010(4) 0.000(4) 0.002(4)
C16 0.023(4) 0.037(5) 0.049(5) -0.012(4) 0.011(3) -0.004(4)
C17 0.034(4) 0.043(6) 0.048(6) -0.005(4) 0.007(4) -0.002(4)
C18 0.034(4) 0.047(6) 0.055(6) -0.011(5) 0.010(4) -0.001(4)
C19 0.062(7) 0.097(11) 0.064(8) 0.015(7) 0.020(6) 0.037(7)
C20 0.080(9) 0.099(12) 0.076(9) 0.021(8) 0.048(7) 0.031(8)
C21 0.033(5) 0.059(7) 0.048(6) -0.009(5) 0.016(4) 0.007(4)
C22 0.040(5) 0.035(5) 0.039(5) -0.011(4) 0.014(4) -0.001(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.341(3) . ?
Hg1 Cl2 2.363(2) . ?
Hg1 N3 2.423(8) . ?
Hg1 N4 2.432(8) . ?
Hg2 Cl3 2.358(2) . ?
Hg2 N1 2.372(7) 1_545 ?
Hg2 Cl4 2.378(3) . ?
Hg2 N6 2.387(9) . ?
N1 C2 1.342(12) . ?
N1 C1 1.346(11) . ?
N1 Hg2 2.372(7) 1_565 ?
N2 C6 1.257(12) . ?
N2 C5 1.428(12) . ?
N3 C10 1.338(13) . ?
N3 C11 1.357(11) . ?
N4 C12 1.333(11) . ?
N4 C13 1.334(12) . ?
N5 C17 1.266(14) . ?
N5 C18 1.417(12) . ?
N6 C21 1.313(13) . ?
N6 C22 1.331(11) . ?
C1 C5 1.365(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(13) . ?
C4 H4 0.9300 . ?
C6 C7 1.476(12) . ?
C6 H6 0.9300 . ?
C7 C11 1.371(15) . ?
C7 C8 1.376(16) . ?
C8 C9 1.386(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C16 1.387(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.457(12) . ?
C17 H17 0.9300 . ?
C18 C22 1.366(14) . ?
C18 C19 1.382(17) . ?
C19 C20 1.383(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 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 Cl2 148.13(13) . . ?
Cl1 Hg1 N3 104.6(2) . . ?
Cl2 Hg1 N3 99.4(2) . . ?
Cl1 Hg1 N4 99.6(2) . . ?
Cl2 Hg1 N4 98.52(19) . . ?
N3 Hg1 N4 95.9(3) . . ?
Cl3 Hg2 N1 101.8(2) . 1_545 ?
Cl3 Hg2 Cl4 145.51(10) . . ?
N1 Hg2 Cl4 97.9(2) 1_545 . ?
Cl3 Hg2 N6 101.0(2) . . ?
N1 Hg2 N6 100.5(3) 1_545 . ?
Cl4 Hg2 N6 102.8(2) . . ?
C2 N1 C1 118.5(8) . . ?
C2 N1 Hg2 118.1(6) . 1_565 ?
C1 N1 Hg2 123.0(7) . 1_565 ?
C6 N2 C5 119.3(9) . . ?
C10 N3 C11 116.5(9) . . ?
C10 N3 Hg1 122.3(6) . . ?
C11 N3 Hg1 121.2(7) . . ?
C12 N4 C13 118.2(9) . . ?
C12 N4 Hg1 121.8(7) . . ?
C13 N4 Hg1 120.0(6) . . ?
C17 N5 C18 120.8(10) . . ?
C21 N6 C22 119.0(9) . . ?
C21 N6 Hg2 120.2(6) . . ?
C22 N6 Hg2 120.7(7) . . ?
N1 C1 C5 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C5 C1 H1 118.7 . . ?
N1 C2 C3 122.1(8) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.2(9) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C1 C5 C4 118.8(9) . . ?
C1 C5 N2 116.9(9) . . ?
C4 C5 N2 124.1(9) . . ?
N2 C6 C7 122.4(10) . . ?
N2 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C11 C7 C8 119.0(9) . . ?
C11 C7 C6 118.3(10) . . ?
C8 C7 C6 122.7(10) . . ?
C7 C8 C9 118.4(11) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 119.3(11) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 C9 123.7(9) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C7 123.1(10) . . ?
N3 C11 H11 118.5 . . ?
C7 C11 H11 118.5 . . ?
N4 C12 C16 123.3(10) . . ?
N4 C12 H12 118.4 . . ?
C16 C12 H12 118.4 . . ?
N4 C13 C14 122.6(9) . . ?
N4 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 119.5(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 118.2(10) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C12 C16 C15 118.2(8) . . ?
C12 C16 C17 120.2(10) . . ?
C15 C16 C17 121.6(9) . . ?
N5 C17 C16 122.7(10) . . ?
N5 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C22 C18 C19 117.3(9) . . ?
C22 C18 N5 116.6(10) . . ?
C19 C18 N5 126.0(10) . . ?
C18 C19 C20 121.1(12) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 116.1(12) . . ?
C19 C20 H20 121.9 . . ?
C21 C20 H20 121.9 . . ?
N6 C21 C20 123.1(9) . . ?
N6 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
N6 C22 C18 123.1(10) . . ?
N6 C22 H22 118.4 . . ?
C18 C22 H22 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Hg1 N3 C10 156.0(8) . . . . ?
Cl2 Hg1 N3 C10 -2.7(8) . . . . ?
N4 Hg1 N3 C10 -102.4(8) . . . . ?
Cl1 Hg1 N3 C11 -22.6(7) . . . . ?
Cl2 Hg1 N3 C11 178.7(7) . . . . ?
N4 Hg1 N3 C11 79.0(7) . . . . ?
Cl1 Hg1 N4 C12 31.1(8) . . . . ?
Cl2 Hg1 N4 C12 -175.2(8) . . . . ?
N3 Hg1 N4 C12 -74.8(8) . . . . ?
Cl1 Hg1 N4 C13 -150.6(7) . . . . ?
Cl2 Hg1 N4 C13 3.1(7) . . . . ?
N3 Hg1 N4 C13 103.5(7) . . . . ?
Cl3 Hg2 N6 C21 -5.6(8) . . . . ?
N1 Hg2 N6 C21 -110.0(8) 1_545 . . . ?
Cl4 Hg2 N6 C21 149.2(8) . . . . ?
Cl3 Hg2 N6 C22 172.5(7) . . . . ?
N1 Hg2 N6 C22 68.1(8) 1_545 . . . ?
Cl4 Hg2 N6 C22 -32.6(8) . . . . ?
C2 N1 C1 C5 -2.7(15) . . . . ?
Hg2 N1 C1 C5 -175.4(7) 1_565 . . . ?
C1 N1 C2 C3 -0.1(14) . . . . ?
Hg2 N1 C2 C3 173.0(8) 1_565 . . . ?
N1 C2 C3 C4 1.4(15) . . . . ?
C2 C3 C4 C5 -0.1(15) . . . . ?
N1 C1 C5 C4 4.0(15) . . . . ?
N1 C1 C5 N2 178.8(9) . . . . ?
C3 C4 C5 C1 -2.5(15) . . . . ?
C3 C4 C5 N2 -176.9(10) . . . . ?
C6 N2 C5 C1 159.9(10) . . . . ?
C6 N2 C5 C4 -25.5(15) . . . . ?
C5 N2 C6 C7 174.7(9) . . . . ?
N2 C6 C7 C11 -173.7(10) . . . . ?
N2 C6 C7 C8 4.9(16) . . . . ?
C11 C7 C8 C9 0.2(17) . . . . ?
C6 C7 C8 C9 -178.5(10) . . . . ?
C7 C8 C9 C10 0.8(19) . . . . ?
C11 N3 C10 C9 -0.4(17) . . . . ?
Hg1 N3 C10 C9 -179.0(9) . . . . ?
C8 C9 C10 N3 -1(2) . . . . ?
C10 N3 C11 C7 1.4(15) . . . . ?
Hg1 N3 C11 C7 -179.9(7) . . . . ?
C8 C7 C11 N3 -1.3(16) . . . . ?
C6 C7 C11 N3 177.4(9) . . . . ?
C13 N4 C12 C16 1.4(15) . . . . ?
Hg1 N4 C12 C16 179.7(7) . . . . ?
C12 N4 C13 C14 0.0(14) . . . . ?
Hg1 N4 C13 C14 -178.4(7) . . . . ?
N4 C13 C14 C15 -1.2(15) . . . . ?
C13 C14 C15 C16 1.0(14) . . . . ?
N4 C12 C16 C15 -1.4(15) . . . . ?
N4 C12 C16 C17 178.2(9) . . . . ?
C14 C15 C16 C12 0.2(14) . . . . ?
C14 C15 C16 C17 -179.4(9) . . . . ?
C18 N5 C17 C16 -177.9(9) . . . . ?
C12 C16 C17 N5 -171.7(10) . . . . ?
C15 C16 C17 N5 7.9(15) . . . . ?
C17 N5 C18 C22 166.5(10) . . . . ?
C17 N5 C18 C19 -15.5(18) . . . . ?
C22 C18 C19 C20 -2(2) . . . . ?
N5 C18 C19 C20 179.7(13) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C22 N6 C21 C20 -2.5(18) . . . . ?
Hg2 N6 C21 C20 175.6(11) . . . . ?
C19 C20 C21 N6 3(2) . . . . ?
C21 N6 C22 C18 -0.6(15) . . . . ?
Hg2 N6 C22 C18 -178.8(7) . . . . ?
C19 C18 C22 N6 3.0(17) . . . . ?
N5 C18 C22 N6 -178.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.27
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.159

# Attachment '- 2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 835328'
#TrackingRef '- 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Br4 Hg2 N6'
_chemical_formula_sum            'C22 H18 Br4 Hg2 N6'
_chemical_formula_weight         1087.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.2037(16)
_cell_length_b                   11.926(2)
_cell_length_c                   14.227(3)
_cell_angle_alpha                88.07(3)
_cell_angle_beta                 82.43(3)
_cell_angle_gamma                87.89(3)
_cell_volume                     1378.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    16.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15726
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         29.28
_reflns_number_total             7422
_reflns_number_gt                4983
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+4.9306P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7422
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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 0.13259(7) -0.17307(5) 0.72176(4) 0.04837(18) Uani 1 1 d . . .
Hg2 Hg -0.20285(7) 0.64118(5) 1.25412(4) 0.04914(18) Uani 1 1 d . . .
Br1 Br 0.3873(2) -0.18509(19) 0.80170(12) 0.0693(5) Uani 1 1 d . . .
Br2 Br -0.06517(19) -0.29628(12) 0.66004(11) 0.0539(4) Uani 1 1 d . . .
Br3 Br 0.0109(2) 0.75356(12) 1.31164(11) 0.0553(4) Uani 1 1 d . . .
Br4 Br -0.4604(2) 0.6530(3) 1.18087(15) 0.0914(7) Uani 1 1 d . . .
N1 N 0.7307(13) 0.5192(10) 0.3883(8) 0.044(2) Uani 1 1 d . . .
N2 N 0.4422(14) 0.1979(10) 0.5247(8) 0.046(2) Uani 1 1 d . . .
N3 N 0.2051(14) -0.0527(10) 0.5891(8) 0.045(2) Uani 1 1 d . . .
N4 N -0.0421(15) -0.0493(11) 0.8222(8) 0.052(3) Uani 1 1 d . . .
N5 N 0.0041(19) 0.1892(13) 0.9680(9) 0.062(3) Uani 1 1 d . . .
N6 N -0.0249(16) 0.5106(10) 1.1582(8) 0.048(3) Uani 1 1 d . . .
C1 C 0.6309(15) 0.4318(10) 0.3880(9) 0.041(3) Uani 1 1 d . . .
H1 H 0.5836 0.4205 0.3333 0.049 Uiso 1 1 calc R . .
C2 C 0.7993(16) 0.5320(12) 0.4697(9) 0.045(3) Uani 1 1 d . . .
H2 H 0.8704 0.5904 0.4722 0.054 Uiso 1 1 calc R . .
C3 C 0.7668(17) 0.4606(13) 0.5493(10) 0.049(3) Uani 1 1 d . . .
H3 H 0.8137 0.4723 0.6040 0.058 Uiso 1 1 calc R . .
C4 C 0.6648(16) 0.3733(12) 0.5453(9) 0.046(3) Uani 1 1 d . . .
H4 H 0.6434 0.3248 0.5977 0.055 Uiso 1 1 calc R . .
C5 C 0.5943(14) 0.3565(10) 0.4660(9) 0.038(2) Uani 1 1 d . . .
C6 C 0.4852(17) 0.2671(10) 0.4541(10) 0.044(3) Uani 1 1 d . . .
H6 H 0.4462 0.2591 0.3963 0.053 Uiso 1 1 calc R . .
C7 C 0.3465(16) 0.1022(11) 0.5097(9) 0.042(3) Uani 1 1 d . . .
C8 C 0.3139(17) 0.0685(12) 0.4220(9) 0.046(3) Uani 1 1 d . . .
H8 H 0.3520 0.1081 0.3664 0.055 Uiso 1 1 calc R . .
C9 C 0.2222(18) -0.0266(11) 0.4205(9) 0.045(3) Uani 1 1 d . . .
H9 H 0.1946 -0.0508 0.3633 0.054 Uiso 1 1 calc R . .
C10 C 0.1722(17) -0.0851(11) 0.5036(10) 0.045(3) Uani 1 1 d . . .
H10 H 0.1131 -0.1497 0.5009 0.054 Uiso 1 1 calc R . .
C11 C 0.2921(17) 0.0394(12) 0.5885(10) 0.047(3) Uani 1 1 d . . .
H11 H 0.3178 0.0627 0.6464 0.056 Uiso 1 1 calc R . .
C12 C 0.0196(19) 0.0327(11) 0.8649(9) 0.046(3) Uani 1 1 d . . .
H12 H 0.1329 0.0410 0.8559 0.055 Uiso 1 1 calc R . .
C13 C -0.205(2) -0.0598(14) 0.8299(10) 0.056(4) Uani 1 1 d . . .
H13 H -0.2470 -0.1164 0.7976 0.067 Uiso 1 1 calc R . .
C14 C -0.313(2) 0.012(2) 0.8849(12) 0.079(6) Uani 1 1 d . . .
H14 H -0.4261 0.0033 0.8905 0.095 Uiso 1 1 calc R . .
C15 C -0.246(2) 0.0976(16) 0.9316(12) 0.063(4) Uani 1 1 d . . .
H15 H -0.3149 0.1475 0.9683 0.076 Uiso 1 1 calc R . .
C16 C -0.079(2) 0.1073(12) 0.9230(9) 0.048(3) Uani 1 1 d . . .
C17 C -0.0704(18) 0.2697(12) 1.0088(9) 0.046(3) Uani 1 1 d . . .
H17 H -0.1831 0.2778 1.0069 0.055 Uiso 1 1 calc R . .
C18 C 0.007(2) 0.3521(11) 1.0595(9) 0.048(3) Uani 1 1 d . . .
C19 C 0.184(2) 0.3541(14) 1.0563(10) 0.057(4) Uani 1 1 d . . .
H19 H 0.2535 0.3020 1.0228 0.069 Uiso 1 1 calc R . .
C20 C 0.242(2) 0.4369(16) 1.1053(13) 0.065(4) Uani 1 1 d . . .
H20 H 0.3544 0.4421 1.1053 0.078 Uiso 1 1 calc R . .
C21 C 0.1360(19) 0.5131(14) 1.1549(11) 0.056(4) Uani 1 1 d . . .
H21 H 0.1803 0.5685 1.1873 0.067 Uiso 1 1 calc R . .
C22 C -0.0888(17) 0.4323(11) 1.1088(9) 0.044(3) Uani 1 1 d . . .
H22 H -0.2021 0.4328 1.1082 0.053 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0553(3) 0.0484(3) 0.0413(3) -0.0050(2) -0.0013(2) -0.0150(2)
Hg2 0.0498(3) 0.0496(3) 0.0489(3) -0.0039(2) -0.0055(2) -0.0133(2)
Br1 0.0536(9) 0.1029(14) 0.0533(8) -0.0072(8) -0.0067(6) -0.0241(9)
Br2 0.0605(9) 0.0443(7) 0.0589(8) -0.0058(6) -0.0106(6) -0.0144(6)
Br3 0.0637(9) 0.0455(7) 0.0598(8) -0.0034(6) -0.0141(7) -0.0187(7)
Br4 0.0505(9) 0.152(2) 0.0732(12) 0.0041(13) -0.0137(8) -0.0123(12)
N1 0.036(5) 0.044(6) 0.047(6) -0.003(5) 0.008(4) -0.005(5)
N2 0.044(6) 0.045(6) 0.047(6) -0.004(5) -0.002(5) -0.004(5)
N3 0.052(6) 0.042(6) 0.039(5) -0.002(4) -0.001(4) -0.006(5)
N4 0.049(6) 0.059(7) 0.045(6) -0.008(5) 0.005(5) -0.015(6)
N5 0.075(9) 0.063(8) 0.048(7) -0.015(6) -0.010(6) 0.007(7)
N6 0.062(7) 0.040(6) 0.042(6) 0.002(5) -0.006(5) -0.006(5)
C1 0.035(6) 0.036(6) 0.050(7) 0.004(5) 0.001(5) -0.010(5)
C2 0.039(6) 0.048(7) 0.051(7) -0.007(6) -0.008(5) -0.018(6)
C3 0.046(7) 0.056(8) 0.045(7) -0.003(6) -0.006(5) -0.007(6)
C4 0.042(7) 0.050(7) 0.041(6) 0.002(5) 0.010(5) -0.013(6)
C5 0.033(6) 0.035(6) 0.044(6) -0.005(5) 0.006(5) 0.001(5)
C6 0.056(8) 0.031(6) 0.044(7) 0.002(5) -0.004(5) -0.005(6)
C7 0.041(6) 0.043(7) 0.041(6) -0.005(5) 0.004(5) -0.006(6)
C8 0.049(7) 0.047(7) 0.043(7) 0.009(5) -0.009(5) -0.014(6)
C9 0.059(8) 0.036(6) 0.042(6) 0.001(5) -0.005(6) -0.014(6)
C10 0.047(7) 0.039(6) 0.051(7) -0.003(5) -0.010(5) -0.007(6)
C11 0.045(7) 0.044(7) 0.050(7) -0.003(6) -0.001(5) -0.002(6)
C12 0.063(8) 0.038(6) 0.038(6) -0.005(5) -0.008(6) -0.012(6)
C13 0.063(9) 0.060(9) 0.045(7) -0.007(6) -0.013(6) 0.000(8)
C14 0.051(9) 0.129(18) 0.059(10) -0.039(11) -0.001(7) -0.009(10)
C15 0.049(8) 0.072(11) 0.069(10) -0.037(9) -0.006(7) 0.011(8)
C16 0.069(9) 0.042(7) 0.034(6) -0.008(5) -0.007(6) -0.004(7)
C17 0.046(7) 0.046(7) 0.043(7) -0.005(5) 0.006(5) -0.007(6)
C18 0.067(9) 0.037(6) 0.039(6) 0.000(5) 0.000(6) -0.006(6)
C19 0.064(9) 0.061(9) 0.044(7) -0.008(6) 0.008(6) -0.001(8)
C20 0.048(8) 0.069(11) 0.076(11) -0.014(9) -0.004(7) -0.004(8)
C21 0.053(8) 0.061(9) 0.056(8) -0.019(7) -0.007(6) -0.013(7)
C22 0.044(7) 0.039(6) 0.045(7) -0.007(5) 0.009(5) -0.009(6)

_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 N3 2.358(11) . ?
Hg1 N4 2.392(12) . ?
Hg1 Br2 2.4901(16) . ?
Hg1 Br1 2.5045(18) . ?
Hg2 N1 2.378(11) 1_456 ?
Hg2 N6 2.422(13) . ?
Hg2 Br4 2.474(2) . ?
Hg2 Br3 2.4835(16) . ?
N1 C1 1.349(15) . ?
N1 C2 1.368(17) . ?
N1 Hg2 2.378(11) 1_654 ?
N2 C6 1.299(16) . ?
N2 C7 1.446(16) . ?
N3 C11 1.332(17) . ?
N3 C10 1.351(16) . ?
N4 C12 1.318(16) . ?
N4 C13 1.336(19) . ?
N5 C17 1.24(2) . ?
N5 C16 1.424(19) . ?
N6 C21 1.316(19) . ?
N6 C22 1.349(17) . ?
C1 C5 1.411(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.446(17) . ?
C6 H6 0.9300 . ?
C7 C11 1.361(18) . ?
C7 C8 1.386(18) . ?
C8 C9 1.386(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C16 1.40(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C17 C18 1.452(19) . ?
C17 H17 0.9300 . ?
C18 C22 1.368(19) . ?
C18 C19 1.44(2) . ?
C19 C20 1.36(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 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
N3 Hg1 N4 100.5(4) . . ?
N3 Hg1 Br2 101.3(3) . . ?
N4 Hg1 Br2 103.2(3) . . ?
N3 Hg1 Br1 103.4(3) . . ?
N4 Hg1 Br1 101.9(3) . . ?
Br2 Hg1 Br1 140.60(7) . . ?
N1 Hg2 N6 97.5(4) 1_456 . ?
N1 Hg2 Br4 103.1(3) 1_456 . ?
N6 Hg2 Br4 104.8(3) . . ?
N1 Hg2 Br3 100.1(3) 1_456 . ?
N6 Hg2 Br3 98.9(3) . . ?
Br4 Hg2 Br3 144.10(9) . . ?
C1 N1 C2 116.3(11) . . ?
C1 N1 Hg2 123.0(9) . 1_654 ?
C2 N1 Hg2 120.7(8) . 1_654 ?
C6 N2 C7 119.2(11) . . ?
C11 N3 C10 115.9(12) . . ?
C11 N3 Hg1 125.6(9) . . ?
C10 N3 Hg1 118.0(8) . . ?
C12 N4 C13 120.0(14) . . ?
C12 N4 Hg1 120.9(10) . . ?
C13 N4 Hg1 118.9(10) . . ?
C17 N5 C16 122.1(15) . . ?
C21 N6 C22 118.6(13) . . ?
C21 N6 Hg2 120.7(9) . . ?
C22 N6 Hg2 120.7(10) . . ?
N1 C1 C5 123.7(12) . . ?
N1 C1 H1 118.1 . . ?
C5 C1 H1 118.1 . . ?
N1 C2 C3 122.5(11) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 118.9(12) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.9(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C1 117.7(11) . . ?
C4 C5 C6 125.5(12) . . ?
C1 C5 C6 116.9(12) . . ?
N2 C6 C5 119.5(12) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C11 C7 C8 119.0(12) . . ?
C11 C7 N2 116.0(12) . . ?
C8 C7 N2 124.9(12) . . ?
C7 C8 C9 117.2(12) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C10 C9 C8 119.9(12) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N3 C10 C9 122.9(12) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C7 125.0(13) . . ?
N3 C11 H11 117.5 . . ?
C7 C11 H11 117.5 . . ?
N4 C12 C16 122.5(14) . . ?
N4 C12 H12 118.7 . . ?
C16 C12 H12 118.7 . . ?
N4 C13 C14 121.6(15) . . ?
N4 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.0(16) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 119.7(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C12 118.1(13) . . ?
C15 C16 N5 125.1(14) . . ?
C12 C16 N5 116.9(14) . . ?
N5 C17 C18 124.1(15) . . ?
N5 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C22 C18 C19 119.1(13) . . ?
C22 C18 C17 119.2(14) . . ?
C19 C18 C17 121.6(13) . . ?
C20 C19 C18 116.0(15) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 C21 121.2(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N6 C21 C20 122.7(14) . . ?
N6 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N6 C22 C18 122.3(14) . . ?
N6 C22 H22 118.9 . . ?
C18 C22 H22 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Hg1 N3 C11 64.5(12) . . . . ?
Br2 Hg1 N3 C11 170.4(11) . . . . ?
Br1 Hg1 N3 C11 -40.5(12) . . . . ?
N4 Hg1 N3 C10 -123.2(10) . . . . ?
Br2 Hg1 N3 C10 -17.3(11) . . . . ?
Br1 Hg1 N3 C10 131.7(10) . . . . ?
N3 Hg1 N4 C12 -72.6(11) . . . . ?
Br2 Hg1 N4 C12 -176.9(10) . . . . ?
Br1 Hg1 N4 C12 33.7(11) . . . . ?
N3 Hg1 N4 C13 103.2(11) . . . . ?
Br2 Hg1 N4 C13 -1.1(12) . . . . ?
Br1 Hg1 N4 C13 -150.5(11) . . . . ?
N1 Hg2 N6 C21 -98.1(12) 1_456 . . . ?
Br4 Hg2 N6 C21 156.2(11) . . . . ?
Br3 Hg2 N6 C21 3.4(12) . . . . ?
N1 Hg2 N6 C22 80.4(10) 1_456 . . . ?
Br4 Hg2 N6 C22 -25.3(10) . . . . ?
Br3 Hg2 N6 C22 -178.1(9) . . . . ?
C2 N1 C1 C5 0.8(19) . . . . ?
Hg2 N1 C1 C5 177.9(9) 1_654 . . . ?
C1 N1 C2 C3 -1(2) . . . . ?
Hg2 N1 C2 C3 -178.4(11) 1_654 . . . ?
N1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C1 0(2) . . . . ?
C3 C4 C5 C6 179.8(14) . . . . ?
N1 C1 C5 C4 0(2) . . . . ?
N1 C1 C5 C6 -179.9(13) . . . . ?
C7 N2 C6 C5 -174.0(12) . . . . ?
C4 C5 C6 N2 3(2) . . . . ?
C1 C5 C6 N2 -177.4(13) . . . . ?
C6 N2 C7 C11 -173.8(13) . . . . ?
C6 N2 C7 C8 9(2) . . . . ?
C11 C7 C8 C9 2(2) . . . . ?
N2 C7 C8 C9 178.9(14) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C11 N3 C10 C9 -1(2) . . . . ?
Hg1 N3 C10 C9 -174.0(11) . . . . ?
C8 C9 C10 N3 2(2) . . . . ?
C10 N3 C11 C7 1(2) . . . . ?
Hg1 N3 C11 C7 173.4(11) . . . . ?
C8 C7 C11 N3 -2(2) . . . . ?
N2 C7 C11 N3 -178.7(13) . . . . ?
C13 N4 C12 C16 3(2) . . . . ?
Hg1 N4 C12 C16 179.2(10) . . . . ?
C12 N4 C13 C14 -2(2) . . . . ?
Hg1 N4 C13 C14 -178.0(14) . . . . ?
N4 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C15 C16 C12 2(3) . . . . ?
C14 C15 C16 N5 -179.0(17) . . . . ?
N4 C12 C16 C15 -3(2) . . . . ?
N4 C12 C16 N5 177.5(13) . . . . ?
C17 N5 C16 C15 -10(2) . . . . ?
C17 N5 C16 C12 168.6(14) . . . . ?
C16 N5 C17 C18 176.9(12) . . . . ?
N5 C17 C18 C22 -174.6(15) . . . . ?
N5 C17 C18 C19 8(2) . . . . ?
C22 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C20 178.8(14) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C22 N6 C21 C20 -2(2) . . . . ?
Hg2 N6 C21 C20 176.6(13) . . . . ?
C19 C20 C21 N6 0(3) . . . . ?
C21 N6 C22 C18 3(2) . . . . ?
Hg2 N6 C22 C18 -175.2(10) . . . . ?
C19 C18 C22 N6 -3(2) . . . . ?
C17 C18 C22 N6 179.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        29.28
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.372

# Attachment '- 3.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 835329'
#TrackingRef '- 3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 Hg I2 N3'
_chemical_formula_sum            'C11 H9 Hg I2 N3'
_chemical_formula_weight         637.60

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   8.6931(17)
_cell_length_b                   12.727(3)
_cell_length_c                   13.158(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.00
_cell_volume                     1453.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3909
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    14.825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11016
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.23
_reflns_number_total             3909
_reflns_number_gt                2984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3909
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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 0.25316(6) 0.72732(4) 0.35889(4) 0.0475(2) Uani 1 1 d . . .
I1 I 0.46750(12) 0.74362(9) 0.22483(8) 0.0602(3) Uani 1 1 d . . .
I2 I -0.02179(13) 0.64119(10) 0.36906(12) 0.0791(4) Uani 1 1 d . . .
N3 N 0.3998(13) 0.6561(9) 0.5073(8) 0.048(2) Uani 1 1 d . . .
C11 C 0.3369(17) 0.6307(12) 0.5931(11) 0.054(3) Uani 1 1 d . . .
H11 H 0.2318 0.6433 0.5955 0.065 Uiso 1 1 calc R . .
C10 C 0.5528(15) 0.6342(10) 0.5054(9) 0.042(2) Uani 1 1 d . . .
H10 H 0.6017 0.6485 0.4461 0.051 Uiso 1 1 calc R . .
N2 N 0.3908(14) 0.5298(11) 0.8479(9) 0.054(3) Uani 1 1 d . . .
C7 C 0.4083(15) 0.5886(10) 0.6771(10) 0.046(3) Uani 1 1 d . . .
C6 C 0.3268(18) 0.5677(13) 0.7700(10) 0.053(3) Uani 1 1 d . . .
H6 H 0.2224 0.5837 0.7698 0.063 Uiso 1 1 calc R . .
C9 C 0.6375(15) 0.5925(12) 0.5854(12) 0.052(3) Uani 1 1 d . . .
H9 H 0.7423 0.5798 0.5813 0.062 Uiso 1 1 calc R . .
C8 C 0.5664(15) 0.5696(11) 0.6711(11) 0.048(3) Uani 1 1 d . . .
H8 H 0.6229 0.5411 0.7268 0.058 Uiso 1 1 calc R . .
C1 C 0.3131(16) 0.4184(11) 0.9830(10) 0.046(3) Uani 1 1 d . . .
H1 H 0.3716 0.3649 0.9565 0.055 Uiso 1 1 calc R . .
C5 C 0.3067(14) 0.5160(11) 0.9341(10) 0.046(3) Uani 1 1 d . . .
C4 C 0.2249(19) 0.5982(11) 0.9752(11) 0.055(3) Uani 1 1 d . . .
H4 H 0.2178 0.6638 0.9443 0.066 Uiso 1 1 calc R . .
N1 N 0.2382(11) 0.3998(8) 1.0662(8) 0.041(2) Uani 1 1 d . . .
C2 C 0.1581(15) 0.4767(11) 1.1077(11) 0.049(3) Uani 1 1 d . . .
H2 H 0.1048 0.4629 1.1654 0.058 Uiso 1 1 calc R . .
C3 C 0.1533(19) 0.5765(13) 1.0661(12) 0.059(4) Uani 1 1 d . . .
H3 H 0.1022 0.6300 1.0985 0.071 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0468(3) 0.0539(3) 0.0433(3) 0.0010(2) 0.01480(19) -0.0006(2)
I1 0.0602(6) 0.0715(6) 0.0519(5) -0.0042(4) 0.0284(4) -0.0034(4)
I2 0.0511(6) 0.0786(7) 0.1103(10) -0.0029(7) 0.0269(6) -0.0131(5)
N3 0.049(6) 0.053(6) 0.043(6) 0.001(5) 0.009(5) 0.004(5)
C11 0.049(7) 0.064(8) 0.052(7) 0.014(6) 0.015(6) 0.024(6)
C10 0.048(6) 0.046(6) 0.034(6) -0.003(5) 0.007(5) -0.004(5)
N2 0.051(6) 0.070(7) 0.042(6) 0.005(5) 0.015(5) 0.000(6)
C7 0.043(6) 0.049(6) 0.046(6) 0.002(5) 0.003(5) 0.004(5)
C6 0.060(8) 0.067(8) 0.032(6) 0.008(6) 0.011(5) 0.013(6)
C9 0.037(6) 0.060(8) 0.058(8) -0.006(6) 0.001(5) 0.000(5)
C8 0.044(6) 0.053(7) 0.048(7) -0.010(6) 0.000(5) 0.001(5)
C1 0.052(7) 0.050(6) 0.037(6) 0.005(5) 0.017(5) 0.008(5)
C5 0.038(6) 0.051(6) 0.048(7) 0.003(5) 0.006(5) -0.002(5)
C4 0.074(9) 0.045(6) 0.046(7) 0.000(5) 0.009(7) 0.005(6)
N1 0.037(5) 0.045(5) 0.043(5) 0.002(4) 0.011(4) -0.002(4)
C2 0.044(6) 0.057(7) 0.046(7) -0.011(6) 0.012(5) -0.003(5)
C3 0.065(9) 0.063(8) 0.052(8) -0.003(7) 0.018(7) 0.013(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.405(10) 2_556 ?
Hg1 N3 2.440(12) . ?
Hg1 I2 2.6404(12) . ?
Hg1 I1 2.6518(12) . ?
N3 C11 1.325(17) . ?
N3 C10 1.360(17) . ?
C11 C7 1.34(2) . ?
C11 H11 0.9300 . ?
C10 C9 1.35(2) . ?
C10 H10 0.9300 . ?
N2 C6 1.234(18) . ?
N2 C5 1.397(16) . ?
C7 C8 1.402(18) . ?
C7 C6 1.475(17) . ?
C6 H6 0.9300 . ?
C9 C8 1.351(19) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C1 N1 1.329(14) . ?
C1 C5 1.399(18) . ?
C1 H1 0.9300 . ?
C5 C4 1.392(19) . ?
C4 C3 1.409(19) . ?
C4 H4 0.9300 . ?
N1 C2 1.338(16) . ?
N1 Hg1 2.405(10) 2_546 ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 N3 90.5(4) 2_556 . ?
N1 Hg1 I2 111.3(2) 2_556 . ?
N3 Hg1 I2 103.6(3) . . ?
N1 Hg1 I1 101.3(2) 2_556 . ?
N3 Hg1 I1 102.0(3) . . ?
I2 Hg1 I1 137.87(5) . . ?
C11 N3 C10 114.9(11) . . ?
C11 N3 Hg1 123.3(9) . . ?
C10 N3 Hg1 121.7(8) . . ?
N3 C11 C7 127.1(13) . . ?
N3 C11 H11 116.4 . . ?
C7 C11 H11 116.4 . . ?
C9 C10 N3 123.5(11) . . ?
C9 C10 H10 118.3 . . ?
N3 C10 H10 118.3 . . ?
C6 N2 C5 119.4(12) . . ?
C11 C7 C8 115.3(12) . . ?
C11 C7 C6 122.1(12) . . ?
C8 C7 C6 122.5(12) . . ?
N2 C6 C7 123.0(13) . . ?
N2 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C9 C10 118.6(12) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C8 C7 120.6(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C1 C5 122.0(12) . . ?
N1 C1 H1 119.0 . . ?
C5 C1 H1 119.0 . . ?
C4 C5 N2 121.7(13) . . ?
C4 C5 C1 119.7(12) . . ?
N2 C5 C1 118.5(12) . . ?
C5 C4 C3 116.5(13) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C1 N1 C2 120.0(11) . . ?
C1 N1 Hg1 119.7(8) . 2_546 ?
C2 N1 Hg1 120.3(8) . 2_546 ?
N1 C2 C3 121.0(12) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.8(13) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Hg1 N3 C11 81.2(12) 2_556 . . . ?
I2 Hg1 N3 C11 -30.9(12) . . . . ?
I1 Hg1 N3 C11 -177.1(11) . . . . ?
N1 Hg1 N3 C10 -102.5(10) 2_556 . . . ?
I2 Hg1 N3 C10 145.4(9) . . . . ?
I1 Hg1 N3 C10 -0.8(10) . . . . ?
C10 N3 C11 C7 2(2) . . . . ?
Hg1 N3 C11 C7 178.1(12) . . . . ?
C11 N3 C10 C9 -2(2) . . . . ?
Hg1 N3 C10 C9 -178.5(10) . . . . ?
N3 C11 C7 C8 0(2) . . . . ?
N3 C11 C7 C6 177.4(15) . . . . ?
C5 N2 C6 C7 177.6(14) . . . . ?
C11 C7 C6 N2 -179.5(16) . . . . ?
C8 C7 C6 N2 -2(2) . . . . ?
N3 C10 C9 C8 1(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C11 C7 C8 C9 0(2) . . . . ?
C6 C7 C8 C9 -178.3(14) . . . . ?
C6 N2 C5 C4 -53(2) . . . . ?
C6 N2 C5 C1 130.6(17) . . . . ?
N1 C1 C5 C4 3(2) . . . . ?
N1 C1 C5 N2 179.0(12) . . . . ?
N2 C5 C4 C3 -175.8(14) . . . . ?
C1 C5 C4 C3 0(2) . . . . ?
C5 C1 N1 C2 -2(2) . . . . ?
C5 C1 N1 Hg1 177.3(11) . . . 2_546 ?
C1 N1 C2 C3 -1(2) . . . . ?
Hg1 N1 C2 C3 179.3(12) 2_546 . . . ?
N1 C2 C3 C4 4(2) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        29.23
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         4.112
_refine_diff_density_min         -5.039
_refine_diff_density_rms         0.453