# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1479671'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Hg2 N4 O6'
_chemical_formula_weight         733.46

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.117(3)
_cell_length_b                   20.587(6)
_cell_length_c                   8.167(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.673(6)
_cell_angle_gamma                90.00
_cell_volume                     1692.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3976
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    18.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1220
_exptl_absorpt_correction_T_max  0.2639
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8506
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3048
_reflns_number_gt                2154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1120P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1697
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.75658(7) 0.37587(3) 0.43364(9) 0.0459(3) Uani 1 1 d . . .
Hg2 Hg 0.64034(8) 0.29465(3) 0.23833(10) 0.0522(3) Uani 1 1 d . . .
C1 C 0.5339(19) 0.4913(10) 0.238(2) 0.058(5) Uani 1 1 d . . .
H1A H 0.5605 0.4466 0.2324 0.087 Uiso 1 1 calc R . .
H1B H 0.5452 0.5124 0.1356 0.087 Uiso 1 1 calc R . .
H1C H 0.4422 0.4934 0.2588 0.087 Uiso 1 1 calc R . .
C2 C 0.6172(19) 0.5243(8) 0.373(2) 0.048(5) Uani 1 1 d . . .
C3 C 0.6008(19) 0.5899(9) 0.412(3) 0.058(6) Uani 1 1 d . . .
H3A H 0.5327 0.6136 0.3549 0.070 Uiso 1 1 calc R . .
C4 C 0.684(2) 0.6198(8) 0.532(3) 0.056(5) Uani 1 1 d . . .
H4A H 0.6697 0.6628 0.5605 0.067 Uiso 1 1 calc R . .
C5 C 0.7898(19) 0.5852(8) 0.611(2) 0.048(5) Uani 1 1 d . . .
C6 C 0.7999(19) 0.5188(8) 0.575(2) 0.045(5) Uani 1 1 d . . .
C7 C 0.888(2) 0.6151(9) 0.730(3) 0.055(5) Uani 1 1 d . . .
H7A H 0.8798 0.6586 0.7575 0.066 Uiso 1 1 calc R . .
C8 C 0.994(2) 0.5794(9) 0.802(3) 0.054(5) Uani 1 1 d . . .
H8A H 1.0592 0.5993 0.8736 0.064 Uiso 1 1 calc R . .
C9 C 1.0037(15) 0.5114(9) 0.766(2) 0.041(4) Uani 1 1 d . . .
C10 C 0.9099(15) 0.4809(8) 0.651(2) 0.035(4) Uani 1 1 d . . .
C11 C 1.1065(18) 0.4725(9) 0.844(2) 0.049(5) Uani 1 1 d . . .
H11A H 1.1705 0.4911 0.9193 0.059 Uiso 1 1 calc R . .
C12 C 1.1123(17) 0.4083(10) 0.810(2) 0.049(5) Uani 1 1 d . . .
H12A H 1.1788 0.3826 0.8632 0.059 Uiso 1 1 calc R . .
C13 C 1.0161(17) 0.3803(8) 0.692(3) 0.046(5) Uani 1 1 d . . .
C14 C 1.020(2) 0.3095(9) 0.655(3) 0.062(6) Uani 1 1 d . . .
H14A H 0.9493 0.2986 0.5730 0.094 Uiso 1 1 calc R . .
H14B H 1.0110 0.2852 0.7536 0.094 Uiso 1 1 calc R . .
H14C H 1.1039 0.2990 0.6148 0.094 Uiso 1 1 calc R . .
N1 N 0.7161(13) 0.4887(6) 0.4577(18) 0.038(3) Uani 1 1 d . . .
N2 N 0.9193(13) 0.4160(6) 0.6161(18) 0.041(4) Uani 1 1 d . . .
N3 N 0.4050(16) 0.2954(7) -0.014(3) 0.058(5) Uani 1 1 d . . .
N4 N 0.7361(15) 0.1521(8) 0.367(2) 0.051(4) Uani 1 1 d . . .
O1 O 0.3247(18) 0.2806(7) -0.128(3) 0.102(8) Uani 1 1 d . . .
O2 O 0.4051(18) 0.3481(9) 0.053(3) 0.110(7) Uani 1 1 d . . .
O3 O 0.5042(13) 0.2566(6) 0.0269(19) 0.061(4) Uani 1 1 d . . .
O4 O 0.7262(15) 0.0927(7) 0.398(2) 0.074(5) Uani 1 1 d . . .
O5 O 0.8026(15) 0.1881(7) 0.4650(18) 0.068(4) Uani 1 1 d . . .
O6 O 0.6796(14) 0.1727(6) 0.2297(16) 0.056(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
Hg1 N2 2.265(13) . ?
Hg1 N1 2.370(13) . ?
Hg1 Hg2 2.5205(10) . ?
Hg2 O3 2.241(12) . ?
Hg2 O6 2.544(12) . ?
C1 C2 1.49(2) . ?
C2 N1 1.37(2) . ?
C2 C3 1.40(3) . ?
C3 C4 1.38(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.40(2) . ?
C5 C7 1.46(3) . ?
C6 N1 1.36(2) . ?
C6 C10 1.45(2) . ?
C7 C8 1.38(3) . ?
C8 C9 1.43(3) . ?
C9 C10 1.41(2) . ?
C9 C11 1.41(2) . ?
C10 N2 1.37(2) . ?
C11 C12 1.35(3) . ?
C12 C13 1.42(2) . ?
C13 N2 1.33(2) . ?
C13 C14 1.49(2) . ?
N3 O1 1.21(2) . ?
N3 O2 1.22(2) . ?
N3 O3 1.300(19) . ?
N4 O5 1.24(2) . ?
N4 O4 1.26(2) . ?
N4 O6 1.278(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
N2 Hg1 N1 73.0(5) . . ?
N2 Hg1 Hg2 157.2(3) . . ?
N1 Hg1 Hg2 129.0(3) . . ?
O3 Hg2 Hg1 158.8(3) . . ?
O3 Hg2 O6 73.7(4) . . ?
Hg1 Hg2 O6 127.4(3) . . ?
N1 C2 C3 120.1(16) . . ?
N1 C2 C1 117.4(15) . . ?
C3 C2 C1 122.4(16) . . ?
C4 C3 C2 120.9(17) . . ?
C3 C4 C5 119.3(17) . . ?
C4 C5 C6 118.1(17) . . ?
C4 C5 C7 122.4(17) . . ?
C6 C5 C7 119.4(16) . . ?
N1 C6 C5 122.5(15) . . ?
N1 C6 C10 117.0(15) . . ?
C5 C6 C10 120.2(15) . . ?
C8 C7 C5 120.7(16) . . ?
C7 C8 C9 119.6(16) . . ?
C10 C9 C11 117.5(16) . . ?
C10 C9 C8 121.1(16) . . ?
C11 C9 C8 121.4(16) . . ?
N2 C10 C9 121.0(14) . . ?
N2 C10 C6 120.1(14) . . ?
C9 C10 C6 118.8(15) . . ?
C12 C11 C9 120.4(16) . . ?
C11 C12 C13 119.7(16) . . ?
N2 C13 C12 121.0(16) . . ?
N2 C13 C14 118.9(16) . . ?
C12 C13 C14 120.1(16) . . ?
C6 N1 C2 118.7(14) . . ?
C6 N1 Hg1 113.8(10) . . ?
C2 N1 Hg1 127.4(11) . . ?
C13 N2 C10 120.4(14) . . ?
C13 N2 Hg1 124.0(11) . . ?
C10 N2 Hg1 115.6(10) . . ?
O1 N3 O2 122.8(17) . . ?
O1 N3 O3 119.0(17) . . ?
O2 N3 O3 117.7(16) . . ?
O5 N4 O4 120.0(15) . . ?
O5 N4 O6 122.4(16) . . ?
O4 N4 O6 117.5(15) . . ?
N3 O3 Hg2 112.6(11) . . ?
N4 O6 Hg2 111.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.955
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.385
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1479677'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cl4 Hg3 N4'
_chemical_formula_weight         1160.08

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   C2/c

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

_cell_length_a                   10.435(2)
_cell_length_b                   16.024(3)
_cell_length_c                   17.348(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.861(3)
_cell_angle_gamma                90.00
_cell_volume                     2890.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3976
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    16.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1391
_exptl_absorpt_correction_T_max  0.2926
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6339
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         23.80
_reflns_number_total             2199
_reflns_number_gt                1754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0523P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2199
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.07115(4) 0.2500 0.0542(2) Uani 1 2 d S . .
Hg2 Hg 0.06522(4) 0.08816(3) 0.19101(2) 0.04321(18) Uani 1 1 d . . .
Cl1 Cl 0.2974(2) 0.16704(17) 0.25426(16) 0.0523(7) Uani 1 1 d . . .
Cl2 Cl 0.5241(3) 0.01988(18) 0.37983(16) 0.0580(7) Uani 1 1 d . . .
C1 C 0.0413(9) 0.2523(7) 0.0769(5) 0.044(3) Uani 1 1 d . . .
C2 C 0.0434(9) 0.3007(7) 0.0074(6) 0.050(3) Uani 1 1 d . . .
H2 H 0.0185 0.3564 0.0061 0.060 Uiso 1 1 calc R . .
C3 C 0.0834(10) 0.2621(7) -0.0571(6) 0.051(3) Uani 1 1 d . . .
H3 H 0.0858 0.2923 -0.1028 0.061 Uiso 1 1 calc R . .
C4 C 0.1205(8) 0.1782(7) -0.0551(6) 0.042(3) Uani 1 1 d . . .
C5 C 0.1658(10) 0.1332(8) -0.1181(5) 0.050(3) Uani 1 1 d . . .
H5 H 0.1710 0.1607 -0.1649 0.060 Uiso 1 1 calc R . .
C6 C 0.2008(10) 0.0536(7) -0.1128(6) 0.047(3) Uani 1 1 d . . .
H6 H 0.2310 0.0274 -0.1555 0.057 Uiso 1 1 calc R . .
C7 C 0.1932(9) 0.0072(7) -0.0430(5) 0.041(3) Uani 1 1 d . . .
C8 C 0.2238(10) -0.0769(7) -0.0345(6) 0.044(3) Uani 1 1 d . . .
H8 H 0.2506 -0.1066 -0.0763 0.053 Uiso 1 1 calc R . .
C9 C 0.2150(9) -0.1157(7) 0.0333(6) 0.044(3) Uani 1 1 d . . .
H9 H 0.2349 -0.1721 0.0385 0.052 Uiso 1 1 calc R . .
C10 C 0.1755(9) -0.0703(6) 0.0965(6) 0.042(3) Uani 1 1 d . . .
C11 C 0.1485(8) 0.0479(6) 0.0231(5) 0.036(2) Uani 1 1 d . . .
C12 C 0.1143(8) 0.1348(6) 0.0173(5) 0.037(2) Uani 1 1 d . . .
C13 C 0.1724(10) -0.1123(7) 0.1754(6) 0.048(3) Uani 1 1 d . . .
H13A H 0.0978 -0.0940 0.1994 0.071 Uiso 1 1 calc R . .
H13B H 0.2484 -0.0976 0.2076 0.071 Uiso 1 1 calc R . .
H13C H 0.1690 -0.1718 0.1688 0.071 Uiso 1 1 calc R . .
C14 C 0.0019(11) 0.2932(7) 0.1497(6) 0.057(3) Uani 1 1 d . . .
H14A H -0.0681 0.2625 0.1686 0.085 Uiso 1 1 calc R . .
H14B H -0.0249 0.3495 0.1385 0.085 Uiso 1 1 calc R . .
H14C H 0.0735 0.2934 0.1883 0.085 Uiso 1 1 calc R . .
N1 N 0.0748(7) 0.1728(5) 0.0812(4) 0.0339(18) Uani 1 1 d . . .
N2 N 0.1433(7) 0.0085(5) 0.0913(4) 0.0364(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
Hg1 Cl2 2.391(3) 2_655 ?
Hg1 Cl2 2.391(3) . ?
Hg1 Cl1 2.619(3) 2_655 ?
Hg1 Cl1 2.619(3) . ?
Hg2 N1 2.348(7) . ?
Hg2 N2 2.351(7) . ?
Hg2 Hg2 2.5522(8) 2 ?
Hg2 Cl1 2.868(3) . ?
C1 N1 1.321(12) . ?
C1 C2 1.435(14) . ?
C1 C14 1.511(13) . ?
C2 C3 1.373(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(13) . ?
C4 C12 1.441(12) . ?
C5 C6 1.328(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(14) . ?
C7 C11 1.430(12) . ?
C8 C9 1.340(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(13) . ?
C9 H9 0.9300 . ?
C10 N2 1.308(12) . ?
C10 C13 1.528(14) . ?
C11 N2 1.346(11) . ?
C11 C12 1.439(14) . ?
C12 N1 1.359(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
Cl2 Hg1 Cl2 139.80(14) 2_655 . ?
Cl2 Hg1 Cl1 101.29(9) 2_655 2_655 ?
Cl2 Hg1 Cl1 101.97(9) . 2_655 ?
Cl2 Hg1 Cl1 101.97(9) 2_655 . ?
Cl2 Hg1 Cl1 101.29(9) . . ?
Cl1 Hg1 Cl1 108.16(12) 2_655 . ?
N1 Hg2 N2 71.0(3) . . ?
N1 Hg2 Hg2 135.49(17) . 2 ?
N2 Hg2 Hg2 146.30(19) . 2 ?
N1 Hg2 Cl1 87.9(2) . . ?
N2 Hg2 Cl1 100.77(19) . . ?
Hg2 Hg2 Cl1 100.60(6) 2 . ?
Hg1 Cl1 Hg2 112.85(10) . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 C14 117.4(8) . . ?
C2 C1 C14 119.5(9) . . ?
C3 C2 C1 118.0(10) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.9(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 125.2(9) . . ?
C3 C4 C12 117.0(9) . . ?
C5 C4 C12 117.8(10) . . ?
C6 C5 C4 122.7(9) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 121.6(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 124.4(9) . . ?
C8 C7 C11 116.4(9) . . ?
C6 C7 C11 119.2(10) . . ?
C9 C8 C7 120.7(9) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.4(10) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.3(9) . . ?
N2 C10 C13 117.6(9) . . ?
C9 C10 C13 120.0(9) . . ?
N2 C11 C7 122.1(9) . . ?
N2 C11 C12 119.1(8) . . ?
C7 C11 C12 118.7(9) . . ?
N1 C12 C11 117.8(8) . . ?
N1 C12 C4 122.2(9) . . ?
C11 C12 C4 120.0(8) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C12 118.9(8) . . ?
C1 N1 Hg2 125.0(6) . . ?
C12 N1 Hg2 116.1(6) . . ?
C10 N2 C11 119.0(8) . . ?
C10 N2 Hg2 125.1(6) . . ?
C11 N2 Hg2 115.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.80
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.177
