# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1507775'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H9 Hg N3 O2'
_chemical_formula_weight         403.79

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.3353(9)
_cell_length_b                   10.658(2)
_cell_length_c                   12.488(3)
_cell_angle_alpha                106.28(3)
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                95.40(3)
_cell_volume                     548.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2952
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    14.012
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5327
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2271
_reflns_number_gt                1928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2271
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3198(15) 0.3667(5) 0.3551(5) 0.0424(14) Uani 1 1 d . . . . .
C2 C 0.465(2) 0.1954(6) 0.3847(6) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.5495 0.1407 0.4223 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1339(15) 0.2612(6) 0.1509(5) 0.0436(14) Uani 1 1 d . . . . .
C4 C -0.0888(16) 0.1614(7) 0.0937(5) 0.0545(17) Uani 1 1 d . . . . .
H4 H -0.1599 0.0971 0.1263 0.065 Uiso 1 1 calc R U . . .
C5 C -0.2089(19) 0.1565(8) -0.0141(6) 0.070(2) Uani 1 1 d . . . . .
H5 H -0.3605 0.0888 -0.0538 0.084 Uiso 1 1 calc R U . . .
C6 C -0.1029(19) 0.2519(8) -0.0612(6) 0.065(2) Uani 1 1 d . . . . .
H6 H -0.1832 0.2495 -0.1329 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1235(19) 0.3516(7) -0.0020(6) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.1949 0.4162 -0.0342 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2451(17) 0.3568(7) 0.1040(5) 0.0534(16) Uani 1 1 d . . . . .
H8 H 0.3995 0.4236 0.1433 0.064 Uiso 1 1 calc R U . . .
C9 C -0.1419(15) 0.7433(6) 0.3287(5) 0.0457(14) Uani 1 1 d . . . . .
C10 C -0.2223(18) 0.8794(7) 0.3323(7) 0.0627(19) Uani 1 1 d . . . . .
H10A H -0.2491 0.8865 0.2574 0.094 Uiso 1 1 calc R U . . .
H10B H -0.0568 0.9440 0.3749 0.094 Uiso 1 1 calc R U . . .
H10C H -0.4118 0.8940 0.3670 0.094 Uiso 1 1 calc R U . . .
Hg1 Hg 0.22685(6) 0.55612(2) 0.37496(2) 0.04495(10) Uani 1 1 d . . . . .
N1 N 0.2591(13) 0.2645(5) 0.2613(4) 0.0450(12) Uani 1 1 d . . . . .
N2 N 0.3527(15) 0.1523(5) 0.2810(5) 0.0579(15) Uani 1 1 d . . . . .
N3 N 0.4527(15) 0.3245(5) 0.4357(4) 0.0571(15) Uani 1 1 d . . . . .
O1 O 0.1079(11) 0.7444(4) 0.3903(4) 0.0547(11) Uani 1 1 d . . . . .
O2 O -0.3045(11) 0.6439(4) 0.2731(4) 0.0561(11) 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 N3 1.330(8) . ?
C1 N1 1.348(7) . ?
C1 Hg1 2.046(6) . ?
C2 N2 1.290(8) . ?
C2 N3 1.353(8) . ?
C3 C4 1.364(9) . ?
C3 C8 1.375(9) . ?
C3 N1 1.437(7) . ?
C4 C5 1.395(10) . ?
C5 C6 1.370(11) . ?
C6 C7 1.379(11) . ?
C7 C8 1.376(9) . ?
C9 O2 1.217(8) . ?
C9 O1 1.282(8) . ?
C9 C10 1.513(9) . ?
Hg1 O1 2.079(4) . ?
Hg1 N3 2.583(5) 2_666 ?
N1 N2 1.377(7) . ?
N3 Hg1 2.583(5) 2_666 ?

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 C1 N1 108.5(5) . . ?
N3 C1 Hg1 124.4(4) . . ?
N1 C1 Hg1 127.1(4) . . ?
N2 C2 N3 116.3(6) . . ?
C4 C3 C8 121.3(6) . . ?
C4 C3 N1 119.1(6) . . ?
C8 C3 N1 119.5(5) . . ?
C3 C4 C5 119.5(7) . . ?
C6 C5 C4 119.8(7) . . ?
C5 C6 C7 119.7(7) . . ?
C8 C7 C6 121.0(7) . . ?
C3 C8 C7 118.7(7) . . ?
O2 C9 O1 124.4(6) . . ?
O2 C9 C10 122.2(6) . . ?
O1 C9 C10 113.4(6) . . ?
C1 Hg1 O1 176.8(2) . . ?
C1 Hg1 N3 100.8(2) . 2_666 ?
O1 Hg1 N3 81.92(18) . 2_666 ?
C1 N1 N2 110.1(5) . . ?
C1 N1 C3 129.8(5) . . ?
N2 N1 C3 120.0(5) . . ?
C2 N2 N1 101.8(5) . . ?
C1 N3 C2 103.3(5) . . ?
C1 N3 Hg1 133.1(4) . 2_666 ?
C2 N3 Hg1 121.4(4) . 2_666 ?
C9 O1 Hg1 112.3(4) . . ?

_refine_diff_density_max         1.297
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_ch16769
_database_code_depnum_ccdc_archive 'CCDC 1507776'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_ch16769             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0375 Ang.
RESPONSE: Because the crystal morphologh is highly anisotropic, it is hardly to apply a proper abosrption correction on the raw data. Therefore the relatively unprised bond lengths are resulted.
;
# Added during the CSD deposition process: Monday 03 October 2016 04:24 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Cl2 Hg2 N8'
_chemical_formula_weight         762.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   13.1710(18)
_cell_length_b                   4.5399(5)
_cell_length_c                   14.990(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.807(11)
_cell_angle_gamma                90
_cell_volume                     894.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2674
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    17.461
_shelx_estimated_absorpt_T_min   0.025
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_T_max  0.5574
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5762
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1571
_reflns_number_gt                1391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+76.8448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1571
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_restrained_S_all      1.369
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3600(17) 0.039(6) 0.7930(16) 0.037(5) Uani 1 1 d . . . . .
C2 C 0.3627(19) -0.018(6) 0.9351(15) 0.042(6) Uani 1 1 d . . . . .
H2 H 0.3456 -0.0877 0.9905 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5004(18) 0.404(6) 0.7941(15) 0.036(5) Uani 1 1 d . . . . .
C4 C 0.566(2) 0.554(5) 0.8468(15) 0.041(6) Uani 1 1 d . . . . .
H4 H 0.5666 0.5416 0.9087 0.050 Uiso 1 1 calc R U . . .
C5 C 0.635(2) 0.730(7) 0.8054(19) 0.051(7) Uani 1 1 d . . . . .
H5 H 0.6838 0.8364 0.8394 0.061 Uiso 1 1 calc R U . . .
C6 C 0.630(2) 0.747(7) 0.711(2) 0.053(7) Uani 1 1 d . . . . .
H6 H 0.6745 0.8658 0.6819 0.064 Uiso 1 1 calc R U . . .
C7 C 0.557(2) 0.584(6) 0.6655(19) 0.047(7) Uani 1 1 d . . . . .
H7 H 0.5530 0.5932 0.6033 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3148(15) -0.116(5) 0.8543(12) 0.042(5) Uani 1 1 d . . . . .
N2 N 0.4334(16) 0.179(5) 0.9260(13) 0.043(5) Uani 1 1 d . . . . .
N3 N 0.4292(14) 0.215(5) 0.8352(11) 0.034(5) Uani 1 1 d . . . . .
N4 N 0.4917(15) 0.409(5) 0.7062(13) 0.038(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3333(6) -0.058(2) 0.5046(4) 0.062(2) Uani 1 1 d . . . . .
Hg1 Hg 0.33596(7) 0.0275(2) 0.65602(6) 0.0392(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 1.33(3) . ?
C1 N3 1.34(3) . ?
C1 Hg1 2.06(2) . ?
C2 N2 1.31(3) . ?
C2 N1 1.40(3) . ?
C2 H2 0.9300 . ?
C3 N4 1.31(3) . ?
C3 C4 1.32(3) . ?
C3 N3 1.44(3) . ?
C4 C5 1.38(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.41(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(4) . ?
C6 H6 0.9300 . ?
C7 N4 1.35(3) . ?
C7 H7 0.9300 . ?
N1 Hg1 2.56(2) 2_546 ?
N2 N3 1.37(2) . ?
Cl1 Hg1 2.301(6) . ?
Hg1 N1 2.56(2) 2_556 ?

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 N3 108(2) . . ?
N1 C1 Hg1 129.1(18) . . ?
N3 C1 Hg1 122.9(17) . . ?
N2 C2 N1 114(2) . . ?
N2 C2 H2 122.9 . . ?
N1 C2 H2 122.9 . . ?
N4 C3 C4 127(2) . . ?
N4 C3 N3 115(2) . . ?
C4 C3 N3 118(2) . . ?
C3 C4 C5 117(2) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 117(3) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
N4 C7 C6 123(3) . . ?
N4 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C1 N1 C2 104(2) . . ?
C1 N1 Hg1 132.4(15) . 2_546 ?
C2 N1 Hg1 123.8(16) . 2_546 ?
C2 N2 N3 101.7(19) . . ?
C1 N3 N2 112(2) . . ?
C1 N3 C3 126.5(19) . . ?
N2 N3 C3 120.8(19) . . ?
C3 N4 C7 117(2) . . ?
C1 Hg1 Cl1 168.5(7) . . ?
C1 Hg1 N1 96.4(8) . 2_556 ?
Cl1 Hg1 N1 95.0(5) . 2_556 ?

_refine_diff_density_max         2.752
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.321

