# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3am
_database_code_depnum_ccdc_archive 'CCDC 1006977'
_audit_update_record             
;
2014-06-05 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Hg N6 O4'
_chemical_formula_sum            'C16 H12 Hg N6 O4'
_chemical_formula_weight         552.91

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           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                   8.441(8)
_cell_length_b                   8.833(9)
_cell_length_c                   12.787(12)
_cell_angle_alpha                80.631(17)
_cell_angle_beta                 83.312(17)
_cell_angle_gamma                73.966(16)
_cell_volume                     901.5(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    24.35
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.35

_exptl_crystal_description       Blcok
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    8.572
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0812
_exptl_absorpt_correction_T_max  0.2013
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_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  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3176
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3045
_reflns_number_gt                2341
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97


_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)+(0.1038P)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         3045
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.35014(5) 0.17016(5) 0.24279(4) 0.0524(2) Uani 1 1 d . . .
O1 O 0.5304(15) 0.2756(16) 0.3320(12) 0.101(4) Uani 1 1 d . . .
O2 O 0.4501(19) 0.4083(16) 0.1918(12) 0.112(5) Uani 1 1 d . . .
O3 O 0.517(2) -0.0976(19) 0.3048(16) 0.149(7) Uani 1 1 d . . .
O4 O 0.464(3) -0.069(2) 0.1579(15) 0.171(9) Uani 1 1 d . . .
N1 N 0.1858(11) 0.1632(12) 0.4068(7) 0.048(2) Uani 1 1 d . . .
N2 N 0.0109(16) 0.1251(15) 0.6073(9) 0.070(3) Uani 1 1 d . . .
N3 N 0.2113(12) 0.2602(11) 0.0849(7) 0.048(2) Uani 1 1 d . . .
N4 N 0.0658(15) 0.3744(12) -0.1103(8) 0.059(3) Uani 1 1 d . . .
N5 N 0.5327(18) 0.3962(18) 0.2652(13) 0.086(4) Uani 1 1 d . . .
N6 N 0.530(2) -0.1624(17) 0.2242(15) 0.096(5) Uani 1 1 d . . .
C1 C 0.0386(14) 0.2735(14) 0.4289(10) 0.047(3) Uani 1 1 d . . .
C2 C -0.0312(16) 0.4104(16) 0.3556(11) 0.056(3) Uani 1 1 d . . .
H2 H 0.0256 0.4294 0.2901 0.067 Uiso 1 1 calc R . .
C3 C -0.1756(16) 0.5109(16) 0.3795(12) 0.063(3) Uani 1 1 d . . .
H3 H -0.2186 0.5976 0.3297 0.076 Uiso 1 1 calc R . .
C4 C -0.2641(18) 0.4890(19) 0.4778(14) 0.073(4) Uani 1 1 d . . .
H4 H -0.3655 0.5600 0.4923 0.088 Uiso 1 1 calc R . .
C5 C -0.2018(17) 0.3633(19) 0.5529(12) 0.069(4) Uani 1 1 d . . .
H5 H -0.2596 0.3515 0.6189 0.082 Uiso 1 1 calc R . .
C6 C -0.0498(16) 0.2512(15) 0.5307(10) 0.054(3) Uani 1 1 d . . .
C7 C 0.1572(19) 0.0251(18) 0.5806(11) 0.072(4) Uani 1 1 d . . .
H7 H 0.2024 -0.0606 0.6304 0.086 Uiso 1 1 calc R . .
C8 C 0.2436(17) 0.0440(17) 0.4822(12) 0.064(4) Uani 1 1 d . . .
H8 H 0.3444 -0.0285 0.4686 0.076 Uiso 1 1 calc R . .
C9 C 0.0686(14) 0.2224(13) 0.0676(9) 0.047(3) Uani 1 1 d . . .
C10 C -0.0073(15) 0.1278(15) 0.1491(10) 0.055(3) Uani 1 1 d . . .
H10 H 0.0369 0.0918 0.2147 0.066 Uiso 1 1 calc R . .
C11 C -0.1492(16) 0.0914(17) 0.1273(12) 0.065(4) Uani 1 1 d . . .
H11 H -0.1969 0.0255 0.1778 0.078 Uiso 1 1 calc R . .
C12 C -0.2214(18) 0.1519(19) 0.0310(14) 0.070(4) Uani 1 1 d . . .
H12 H -0.3188 0.1291 0.0198 0.084 Uiso 1 1 calc R . .
C13 C -0.1510(18) 0.2444(17) -0.0473(12) 0.068(4) Uani 1 1 d . . .
H13 H -0.1996 0.2822 -0.1114 0.082 Uiso 1 1 calc R . .
C14 C -0.0037(16) 0.2819(14) -0.0301(10) 0.053(3) Uani 1 1 d . . .
C15 C 0.2013(19) 0.4032(16) -0.0918(10) 0.065(4) Uani 1 1 d . . .
H15 H 0.2530 0.4621 -0.1449 0.078 Uiso 1 1 calc R . .
C16 C 0.2753(16) 0.3472(15) 0.0084(12) 0.062(4) Uani 1 1 d . . .
H16 H 0.3710 0.3739 0.0187 0.074 Uiso 1 1 calc R . .


_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 2.366(10) . ?
Hg1 N1 2.378(9) . ?
Hg1 O4 2.437(16) . ?
Hg1 O2 2.443(13) . ?
Hg1 O1 2.453(12) . ?
Hg1 O3 2.453(14) . ?
O1 N5 1.255(18) . ?
O2 N5 1.207(18) . ?
O3 N6 1.24(2) . ?
O4 N6 1.156(19) . ?
N1 C8 1.331(16) . ?
N1 C1 1.383(15) . ?
N2 C7 1.349(19) . ?
N2 C6 1.381(17) . ?
N3 C16 1.303(16) . ?
N3 C9 1.386(15) . ?
N4 C15 1.293(18) . ?
N4 C14 1.384(17) . ?
C1 C2 1.433(17) . ?
C1 C6 1.436(17) . ?
C2 C3 1.330(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(19) . ?
C5 H5 0.9300 . ?
C7 C8 1.39(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.413(17) . ?
C9 C10 1.432(16) . ?
C10 C11 1.391(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9300 . ?
C15 C16 1.444(19) . ?
C15 H15 0.9300 . ?
C16 H16 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 N1 117.7(3) . . ?
N3 Hg1 O4 82.5(4) . . ?
N1 Hg1 O4 121.0(7) . . ?
N3 Hg1 O2 83.8(4) . . ?
N1 Hg1 O2 115.0(5) . . ?
O4 Hg1 O2 122.3(8) . . ?
N3 Hg1 O1 133.4(4) . . ?
N1 Hg1 O1 86.7(4) . . ?
O4 Hg1 O1 120.1(6) . . ?
O2 Hg1 O1 49.5(4) . . ?
N3 Hg1 O3 128.6(5) . . ?
N1 Hg1 O3 88.7(6) . . ?
O4 Hg1 O3 46.8(6) . . ?
O2 Hg1 O3 126.2(6) . . ?
O1 Hg1 O3 87.8(6) . . ?
N5 O1 Hg1 97.8(9) . . ?
N5 O2 Hg1 99.8(10) . . ?
N6 O3 Hg1 100.5(11) . . ?
N6 O4 Hg1 104.3(13) . . ?
C8 N1 C1 118.8(11) . . ?
C8 N1 Hg1 116.2(9) . . ?
C1 N1 Hg1 125.0(7) . . ?
C7 N2 C6 116.1(11) . . ?
C16 N3 C9 118.0(10) . . ?
C16 N3 Hg1 118.0(9) . . ?
C9 N3 Hg1 123.9(7) . . ?
C15 N4 C14 116.6(11) . . ?
O2 N5 O1 112.8(13) . . ?
O4 N6 O3 108.3(16) . . ?
N1 C1 C2 123.6(11) . . ?
N1 C1 C6 118.7(11) . . ?
C2 C1 C6 117.7(12) . . ?
C3 C2 C1 121.3(13) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.4(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.3(14) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.5(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 119.7(12) . . ?
N2 C6 C1 121.6(12) . . ?
C5 C6 C1 118.7(12) . . ?
N2 C7 C8 123.1(12) . . ?
N2 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
N1 C8 C7 121.7(13) . . ?
N1 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
N3 C9 C14 119.2(11) . . ?
N3 C9 C10 120.3(10) . . ?
C14 C9 C10 120.4(12) . . ?
C11 C10 C9 118.1(12) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 121.3(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 121.1(14) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.8(13) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N4 C14 C9 122.0(12) . . ?
N4 C14 C13 118.8(12) . . ?
C9 C14 C13 119.2(12) . . ?
N4 C15 C16 122.5(12) . . ?
N4 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
N3 C16 C15 121.6(13) . . ?
N3 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         3.101
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.264
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1006978'
_audit_update_record             
;
2014-06-05 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H12 Hg3 N10 S6'
_chemical_formula_sum            'C22 H12 Hg3 N10 S6'
_chemical_formula_weight         1210.55

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'
S S 0.1246 0.1234 '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                   10.6771(13)
_cell_length_b                   11.7810(14)
_cell_length_c                   13.604(2)
_cell_angle_alpha                105.335(4)
_cell_angle_beta                 110.148(4)
_cell_angle_gamma                95.645(3)
_cell_volume                     1515.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    571
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    15.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24644
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         29.00
_reflns_number_total             8057
_reflns_number_gt                7069
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0184P)²+0.1115P] 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       0.00147(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8057
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Hg1 Hg -1.270526(16) -0.876747(13) -0.916669(13) 0.02018(5) Uani 1 1 d . . .
S1 S -1.19849(12) -0.83837(9) -1.05682(10) 0.0254(2) Uani 1 1 d . . .
C1 C -1.2284(4) -0.6994(4) -1.0468(3) 0.0207(8) Uani 1 1 d . . .
N1 N -1.2463(4) -0.6038(3) -1.0430(3) 0.0281(8) Uani 1 1 d . . .
Hg2 Hg -1.299674(17) -0.405261(13) -0.968391(14) 0.02127(5) Uani 1 1 d . . .
S2 S -1.39767(11) -0.44724(9) -0.84278(9) 0.0205(2) Uani 1 1 d . . .
N2 N -1.3006(5) -0.6599(3) -0.8284(3) 0.0307(9) Uani 1 1 d . . .
C2 C -1.3401(4) -0.5739(4) -0.8354(3) 0.0203(8) Uani 1 1 d . . .
Hg3 Hg -0.499982(16) -0.744884(13) -0.483862(13) 0.01962(5) Uani 1 1 d . . .
S3 S -1.41225(12) -0.95042(9) -0.83343(10) 0.0268(2) Uani 1 1 d . . .
N3 N -1.4337(4) -1.2016(3) -0.9164(3) 0.0279(8) Uani 1 1 d . . .
C3 C -1.4222(4) -1.0997(4) -0.8839(3) 0.0194(8) Uani 1 1 d . . .
C4 C -1.2100(4) -0.1794(4) -1.0293(4) 0.0218(9) Uani 1 1 d . . .
N4 N -1.1731(4) -0.0774(3) -0.9832(3) 0.0264(8) Uani 1 1 d . . .
S4 S -1.26184(13) -0.32604(9) -1.10408(10) 0.0286(3) Uani 1 1 d . . .
S5 S -0.54835(12) -0.80897(10) -0.34441(10) 0.0251(2) Uani 1 1 d . . .
N5 N -0.4463(4) -1.0226(3) -0.3713(3) 0.0282(8) Uani 1 1 d . . .
C5 C -0.4872(4) -0.9349(4) -0.3616(3) 0.0209(8) Uani 1 1 d . . .
S6 S -0.43555(11) -0.69968(9) -0.62533(10) 0.0229(2) Uani 1 1 d . . .
N6 N -0.5273(4) -0.4825(3) -0.6273(3) 0.0264(8) Uani 1 1 d . . .
C6 C -0.4900(4) -0.5711(4) -0.6241(4) 0.0215(9) Uani 1 1 d . . .
C7 C -0.9954(4) -0.7504(3) -0.6530(3) 0.0189(8) Uani 1 1 d . . .
C9 C -0.9341(4) -0.8526(4) -0.7908(4) 0.0223(9) Uani 1 1 d . . .
H9A H -0.9563 -0.8991 -0.8655 0.027 Uiso 1 1 calc R . .
N9 N -1.0317(4) -0.8162(3) -0.7616(3) 0.0203(7) Uani 1 1 d . . .
C10 C -0.7966(4) -0.8256(4) -0.7154(4) 0.0237(9) Uani 1 1 d . . .
H10A H -0.7302 -0.8559 -0.7407 0.028 Uiso 1 1 calc R . .
N11 N -0.7584(3) -0.7603(3) -0.6121(3) 0.0215(7) Uani 1 1 d . . .
C12 C -0.8569(4) -0.7208(3) -0.5775(4) 0.0206(8) Uani 1 1 d . . .
C13 C -0.8228(4) -0.6528(3) -0.4665(3) 0.0219(8) Uani 1 1 d . . .
H13A H -0.7303 -0.6320 -0.4160 0.026 Uiso 1 1 calc R . .
C14 C -0.9210(4) -0.6167(4) -0.4307(4) 0.0236(9) Uani 1 1 d . . .
H14A H -0.8971 -0.5721 -0.3553 0.028 Uiso 1 1 calc R . .
C15 C -1.0586(4) -0.6452(4) -0.5055(4) 0.0220(8) Uani 1 1 d . . .
H15A H -1.1263 -0.6181 -0.4801 0.026 Uiso 1 1 calc R . .
C16 C -1.0954(4) -0.7112(4) -0.6140(4) 0.0215(8) Uani 1 1 d . . .
H16A H -1.1884 -0.7307 -0.6631 0.026 Uiso 1 1 calc R . .
C17 C -0.9999(4) -0.2430(4) -0.7436(4) 0.0220(9) Uani 1 1 d . . .
N18 N -1.0486(4) -0.3521(3) -0.8253(3) 0.0254(8) Uani 1 1 d . . .
C19 C -0.9655(5) -0.4281(4) -0.8236(4) 0.0290(10) Uani 1 1 d . . .
H19A H -0.9961 -0.5047 -0.8790 0.035 Uiso 1 1 calc R . .
C20 C -0.8318(5) -0.3985(4) -0.7413(4) 0.0292(10) Uani 1 1 d . . .
H20A H -0.7763 -0.4566 -0.7433 0.035 Uiso 1 1 calc R . .
N21 N -0.7811(4) -0.2938(4) -0.6621(3) 0.0285(9) Uani 1 1 d . . .
C22 C -0.8656(4) -0.2139(4) -0.6628(4) 0.0228(9) Uani 1 1 d . . .
C23 C -0.8186(5) -0.1004(4) -0.5790(4) 0.0274(10) Uani 1 1 d . . .
H23A H -0.7287 -0.0804 -0.5241 0.033 Uiso 1 1 calc R . .
C24 C -0.9013(5) -0.0201(4) -0.5767(4) 0.0305(10) Uani 1 1 d . . .
H24A H -0.8689 0.0563 -0.5209 0.037 Uiso 1 1 calc R . .
C25 C -1.0356(5) -0.0502(4) -0.6571(4) 0.0298(10) Uani 1 1 d . . .
H25A H -1.0929 0.0063 -0.6540 0.036 Uiso 1 1 calc R . .
C26 C -1.0850(5) -0.1581(4) -0.7391(4) 0.0270(9) Uani 1 1 d . . .
H26A H -1.1755 -0.1764 -0.7927 0.032 Uiso 1 1 calc R . .


_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 S3 2.4015(12) . ?
Hg1 S1 2.4143(12) . ?
Hg1 N9 2.569(4) . ?
Hg1 N2 2.622(4) . ?
Hg1 N4 2.736(4) 1_545 ?
S1 C1 1.678(4) . ?
C1 N1 1.151(5) . ?
N1 Hg2 2.496(4) . ?
Hg2 S4 2.4068(12) . ?
Hg2 S2 2.4159(11) . ?
Hg2 N18 2.608(4) . ?
Hg2 N3 2.963(4) 1_565 ?
Hg2 S2 3.2980(11) 2_243 ?
S2 C2 1.682(4) . ?
S2 Hg2 3.2980(11) 2_243 ?
N2 C2 1.150(5) . ?
Hg3 S5 2.4066(12) . ?
Hg3 S6 2.4171(12) . ?
Hg3 N6 2.636(4) 2_444 ?
Hg3 N11 2.666(4) . ?
Hg3 N5 2.788(4) 2_434 ?
Hg3 N21 2.881(4) 2_444 ?
S3 C3 1.688(4) . ?
N3 C3 1.143(5) . ?
N3 Hg2 2.963(4) 1_545 ?
C4 N4 1.154(5) . ?
C4 S4 1.679(4) . ?
N4 Hg1 2.736(4) 1_565 ?
S5 C5 1.672(4) . ?
N5 C5 1.153(5) . ?
N5 Hg3 2.788(4) 2_434 ?
S6 C6 1.674(4) . ?
N6 C6 1.159(6) . ?
N6 Hg3 2.636(4) 2_444 ?
C7 N9 1.369(5) . ?
C7 C16 1.412(6) . ?
C7 C12 1.424(6) . ?
C9 N9 1.308(5) . ?
C9 C10 1.417(6) . ?
C9 H9A 0.9500 . ?
C10 N11 1.305(6) . ?
C10 H10A 0.9500 . ?
N11 C12 1.366(5) . ?
C12 C13 1.407(6) . ?
C13 C14 1.359(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.414(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 N18 1.369(5) . ?
C17 C22 1.414(6) . ?
C17 C26 1.420(6) . ?
N18 C19 1.320(6) . ?
C19 C20 1.416(6) . ?
C19 H19A 0.9500 . ?
C20 N21 1.319(6) . ?
C20 H20A 0.9500 . ?
N21 C22 1.366(6) . ?
N21 Hg3 2.881(4) 2_444 ?
C22 C23 1.416(6) . ?
C23 C24 1.358(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.412(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.360(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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
S3 Hg1 S1 160.02(4) . . ?
S3 Hg1 N9 103.01(9) . . ?
S1 Hg1 N9 96.32(9) . . ?
S3 Hg1 N2 87.78(10) . . ?
S1 Hg1 N2 98.59(10) . . ?
N9 Hg1 N2 86.21(12) . . ?
S3 Hg1 N4 100.41(8) . 1_545 ?
S1 Hg1 N4 77.52(8) . 1_545 ?
N9 Hg1 N4 80.96(11) . 1_545 ?
N2 Hg1 N4 166.04(13) . 1_545 ?
C1 S1 Hg1 99.77(15) . . ?
N1 C1 S1 177.1(4) . . ?
C1 N1 Hg2 156.9(4) . . ?
S4 Hg2 S2 160.75(4) . . ?
S4 Hg2 N1 94.07(9) . . ?
S2 Hg2 N1 101.13(9) . . ?
S4 Hg2 N18 98.61(9) . . ?
S2 Hg2 N18 94.53(9) . . ?
N1 Hg2 N18 84.74(13) . . ?
S4 Hg2 N3 86.96(8) . 1_565 ?
S2 Hg2 N3 75.40(8) . 1_565 ?
N1 Hg2 N3 165.68(12) . 1_565 ?
N18 Hg2 N3 109.26(11) . 1_565 ?
S4 Hg2 S2 88.06(4) . 2_243 ?
S2 Hg2 S2 83.22(4) . 2_243 ?
N1 Hg2 S2 79.48(10) . 2_243 ?
N18 Hg2 S2 163.28(8) . 2_243 ?
N3 Hg2 S2 86.29(8) 1_565 2_243 ?
C2 S2 Hg2 97.11(15) . . ?
C2 S2 Hg2 93.44(15) . 2_243 ?
Hg2 S2 Hg2 96.78(4) . 2_243 ?
C2 N2 Hg1 151.7(4) . . ?
N2 C2 S2 178.7(4) . . ?
S5 Hg3 S6 172.99(3) . . ?
S5 Hg3 N6 90.98(9) . 2_444 ?
S6 Hg3 N6 94.46(9) . 2_444 ?
S5 Hg3 N11 96.50(9) . . ?
S6 Hg3 N11 87.71(9) . . ?
N6 Hg3 N11 92.26(12) 2_444 . ?
S5 Hg3 N5 94.70(9) . 2_434 ?
S6 Hg3 N5 80.40(9) . 2_434 ?
N6 Hg3 N5 171.48(12) 2_444 2_434 ?
N11 Hg3 N5 80.80(11) . 2_434 ?
S5 Hg3 N21 84.39(9) . 2_444 ?
S6 Hg3 N21 91.90(9) . 2_444 ?
N6 Hg3 N21 82.85(12) 2_444 2_444 ?
N11 Hg3 N21 175.06(10) . 2_444 ?
N5 Hg3 N21 104.00(12) 2_434 2_444 ?
C3 S3 Hg1 99.82(15) . . ?
C3 N3 Hg2 147.0(3) . 1_545 ?
N3 C3 S3 176.8(4) . . ?
N4 C4 S4 175.9(4) . . ?
C4 N4 Hg1 141.0(3) . 1_565 ?
C4 S4 Hg2 99.12(15) . . ?
C5 S5 Hg3 97.72(15) . . ?
C5 N5 Hg3 142.0(3) . 2_434 ?
N5 C5 S5 178.0(4) . . ?
C6 S6 Hg3 99.72(16) . . ?
C6 N6 Hg3 145.3(3) . 2_444 ?
N6 C6 S6 177.3(4) . . ?
N9 C7 C16 120.3(4) . . ?
N9 C7 C12 120.8(4) . . ?
C16 C7 C12 118.9(4) . . ?
N9 C9 C10 122.6(4) . . ?
N9 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C9 N9 C7 116.8(4) . . ?
C9 N9 Hg1 115.6(3) . . ?
C7 N9 Hg1 127.6(3) . . ?
N11 C10 C9 122.0(4) . . ?
N11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 N11 C12 117.6(4) . . ?
C10 N11 Hg3 115.5(3) . . ?
C12 N11 Hg3 126.3(3) . . ?
N11 C12 C13 120.4(4) . . ?
N11 C12 C7 120.2(4) . . ?
C13 C12 C7 119.4(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C7 120.1(4) . . ?
C15 C16 H16A 120.0 . . ?
C7 C16 H16A 120.0 . . ?
N18 C17 C22 120.7(4) . . ?
N18 C17 C26 119.9(4) . . ?
C22 C17 C26 119.4(4) . . ?
C19 N18 C17 116.9(4) . . ?
C19 N18 Hg2 123.2(3) . . ?
C17 N18 Hg2 119.7(3) . . ?
N18 C19 C20 121.8(4) . . ?
N18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
N21 C20 C19 122.9(4) . . ?
N21 C20 H20A 118.5 . . ?
C19 C20 H20A 118.5 . . ?
C20 N21 C22 116.1(4) . . ?
C20 N21 Hg3 116.2(3) . 2_444 ?
C22 N21 Hg3 127.6(3) . 2_444 ?
N21 C22 C17 121.5(4) . . ?
N21 C22 C23 119.2(4) . . ?
C17 C22 C23 119.3(4) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C17 119.3(4) . . ?
C25 C26 H26A 120.4 . . ?
C17 C26 H26A 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.227
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.178
####################################################################### 
# 
# 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_sk08
_database_code_depnum_ccdc_archive 'CCDC 1006979'
_audit_update_record             
;
2014-06-05 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 Hg N4'
_chemical_formula_weight         382.78

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'

_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                   10.1350(5)
_cell_length_b                   10.1437(5)
_cell_length_c                   11.0965(6)
_cell_angle_alpha                88.561(3)
_cell_angle_beta                 88.606(2)
_cell_angle_gamma                68.603(2)
_cell_volume                     1061.69(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8094
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    14.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0979
_exptl_absorpt_correction_T_max  0.1600
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
 The crystal is pseudomerohedrally twinned. 
The triclinic unit cell can be transformed to a 
C-centered monoclinic one of 4-fold volume, but with 
higher Rint (0.0693 vs 0.0494), although the mean 
value of 0.912 for <E2-1> was not too suspicious. 
The structure was solved in P-1 with difficulty. 
During refinement, large positional shifts led to 
unreasonable molecular geometry, and additional peaks 
appeared in the difference map, with all of the most 
disagreeable reflections Fo is much greater than Fc. 
These are the signs of pseudomerohedral twin, which 
are formed when the metric symmetry of the unit cell 
is higher than that of its space group. Thus, a twin 
law of (0 -1 0 /-1 0 0 /0 0 -1) with a 180 rotation 
in the direction of (110) was identified through 
ROTAX (Simon Parsons & Bob Gould, University of Edinburgh 
with additions by Richard Cooper (Oxford) and 
Louis Farrugia (Glasgow).Version 26th November, 2001). 
After allowing for twinning, the refinement proceeded normally. 
;

_diffrn_ambient_temperature      180(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11907
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4135
_reflns_number_gt                3843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0604P)²+15.3622P] 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         4135
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.27167(6) 0.74122(6) 0.74209(4) 0.01569(15) Uani 1 1 d . . .
Hg2 Hg 0.77023(6) 0.23842(6) 0.75836(4) 0.01607(16) Uani 1 1 d . . .
N5 N 0.2692(15) 0.6378(15) 1.0123(11) 0.034(3) Uani 1 1 d . . .
N6 N 0.2376(15) 0.8659(15) 0.4776(12) 0.036(3) Uani 1 1 d . . .
N7 N 0.5017(15) 0.5080(14) 0.6877(14) 0.030(3) Uani 1 1 d . . .
N8 N 1.0506(19) -0.011(2) 0.8238(15) 0.060(6) Uani 1 1 d . . .
N1 N 0.1180(14) 0.5613(14) 0.7093(11) 0.023(3) Uani 1 1 d . . .
C1 C 0.0119(18) 0.5797(18) 0.7890(14) 0.030(4) Uani 1 1 d . . .
H1A H -0.0097 0.6545 0.8448 0.036 Uiso 1 1 calc R . .
C2 C -0.0663(17) 0.4955(17) 0.7932(13) 0.028(3) Uani 1 1 d . . .
H2A H -0.1397 0.5139 0.8525 0.034 Uiso 1 1 calc R . .
N2 N -0.0451(14) 0.3876(15) 0.7181(12) 0.026(3) Uani 1 1 d . . .
C3 C 0.0621(10) 0.3683(10) 0.6328(8) 0.021(3) Uani 1 1 d G . .
C4 C 0.0892(10) 0.2601(10) 0.5509(9) 0.029(3) Uani 1 1 d G . .
H4A H 0.0354 0.2005 0.5546 0.034 Uiso 1 1 calc R . .
C5 C 0.1949(11) 0.2389(10) 0.4635(9) 0.029(3) Uani 1 1 d G . .
H5A H 0.2134 0.1648 0.4074 0.034 Uiso 1 1 calc R . .
C6 C 0.2734(10) 0.3259(10) 0.4581(9) 0.029(3) Uani 1 1 d G . .
H6A H 0.3458 0.3114 0.3983 0.034 Uiso 1 1 calc R . .
C7 C 0.2463(10) 0.4341(10) 0.5400(8) 0.028(3) Uani 1 1 d G . .
H7A H 0.3001 0.4937 0.5363 0.034 Uiso 1 1 calc R . .
C8 C 0.1407(10) 0.4553(10) 0.6274(8) 0.016(3) Uani 1 1 d G . .
N3 N 0.4709(14) 0.8767(15) 0.7693(11) 0.026(3) Uani 1 1 d . . .
C9 C 0.4472(16) 0.9911(15) 0.7015(12) 0.022(3) Uani 1 1 d . . .
H9A H 0.3816 1.0072 0.6381 0.027 Uiso 1 1 calc R . .
C10 C 0.5107(17) 1.0900(18) 0.7156(13) 0.026(3) Uani 1 1 d . . .
H10A H 0.4881 1.1690 0.6617 0.031 Uiso 1 1 calc R . .
N4 N 0.6025(13) 1.0762(13) 0.8030(10) 0.021(2) Uani 1 1 d . . .
C11 C 0.6289(10) 0.9569(9) 0.8770(8) 0.019(3) Uani 1 1 d G . .
C12 C 0.7212(10) 0.9385(10) 0.9714(8) 0.025(3) Uani 1 1 d G . .
H12A H 0.7635 1.0065 0.9841 0.030 Uiso 1 1 calc R . .
C13 C 0.7517(11) 0.8211(10) 1.0473(9) 0.036(4) Uani 1 1 d G . .
H13A H 0.8150 0.8085 1.1121 0.043 Uiso 1 1 calc R . .
C14 C 0.6900(11) 0.7221(10) 1.0288(9) 0.034(4) Uani 1 1 d G . .
H14A H 0.7109 0.6415 1.0809 0.041 Uiso 1 1 calc R . .
C15 C 0.5978(10) 0.7405(9) 0.9343(8) 0.027(3) Uani 1 1 d G . .
H15A H 0.5554 0.6725 0.9216 0.032 Uiso 1 1 calc R . .
C16 C 0.5672(9) 0.8579(9) 0.8584(8) 0.015(3) Uani 1 1 d G . .
C17 C 0.2738(14) 0.6748(15) 0.9193(11) 0.020(3) Uani 1 1 d . . .
C18 C 0.2505(14) 0.8200(13) 0.5701(10) 0.016(3) Uani 1 1 d . . .
C19 C 0.5979(15) 0.4115(16) 0.7105(12) 0.020(3) Uani 1 1 d . . .
C20 C 0.9481(16) 0.0746(17) 0.8003(13) 0.029(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 C18 2.036(12) . ?
Hg1 C17 2.061(12) . ?
Hg2 C20 2.011(14) . ?
Hg2 C19 2.044(15) . ?
N5 C17 1.094(18) . ?
N6 C18 1.108(18) . ?
N7 C19 1.129(18) . ?
N8 C20 1.12(2) . ?
N1 C1 1.337(19) . ?
N1 C8 1.377(14) . ?
C1 C2 1.36(2) . ?
C2 N2 1.34(2) . ?
N2 C3 1.386(15) . ?
C3 C4 1.387(6) . ?
C3 C8 1.387(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.387(6) . ?
C6 C7 1.387(6) . ?
C7 C8 1.387(6) . ?
N3 C9 1.32(2) . ?
N3 C16 1.368(15) . ?
C9 C10 1.39(2) . ?
C10 N4 1.330(18) . ?
N4 C11 1.391(14) . ?
C11 C12 1.385(6) . ?
C11 C16 1.385(6) . ?
C12 C13 1.385(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.385(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
C18 Hg1 C17 174.6(5) . . ?
C20 Hg2 C19 176.2(6) . . ?
C1 N1 C8 116.2(12) . . ?
N1 C1 C2 122.6(15) . . ?
N2 C2 C1 123.5(14) . . ?
C2 N2 C3 115.1(11) . . ?
N2 C3 C4 118.6(8) . . ?
N2 C3 C8 121.4(8) . . ?
C4 C3 C8 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C8 120.0 . . ?
N1 C8 C3 121.1(7) . . ?
N1 C8 C7 118.9(7) . . ?
C3 C8 C7 120.0 . . ?
C9 N3 C16 115.0(12) . . ?
N3 C9 C10 125.1(13) . . ?
N4 C10 C9 121.3(14) . . ?
C10 N4 C11 115.0(11) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N4 117.7(7) . . ?
C16 C11 N4 122.3(7) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
N3 C16 C11 121.2(8) . . ?
N3 C16 C15 118.7(8) . . ?
C11 C16 C15 120.0 . . ?
N5 C17 Hg1 176.4(12) . . ?
N6 C18 Hg1 178.4(13) . . ?
N7 C19 Hg2 177.8(13) . . ?
N8 C20 Hg2 176.0(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
C8 N1 C1 C2 3(2) . . . . ?
N1 C1 C2 N2 0(3) . . . . ?
C1 C2 N2 C3 -1(2) . . . . ?
C2 N2 C3 C4 -179.2(11) . . . . ?
C2 N2 C3 C8 0.1(17) . . . . ?
N2 C3 C4 C5 179.3(11) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C1 N1 C8 C3 -3.5(16) . . . . ?
C1 N1 C8 C7 178.0(11) . . . . ?
N2 C3 C8 N1 2.2(13) . . . . ?
C4 C3 C8 N1 -178.5(11) . . . . ?
N2 C3 C8 C7 -179.3(11) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C6 C7 C8 N1 178.5(10) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C16 N3 C9 C10 -1(2) . . . . ?
N3 C9 C10 N4 -1(2) . . . . ?
C9 C10 N4 C11 0(2) . . . . ?
C10 N4 C11 C12 -178.5(10) . . . . ?
C10 N4 C11 C16 1.8(15) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
N4 C11 C12 C13 -179.6(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C9 N3 C16 C11 2.6(16) . . . . ?
C9 N3 C16 C15 179.6(10) . . . . ?
C12 C11 C16 N3 177.0(10) . . . . ?
N4 C11 C16 N3 -3.4(12) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
N4 C11 C16 C15 179.6(10) . . . . ?
C14 C15 C16 N3 -177.0(10) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C18 Hg1 C17 N5 59(23) . . . . ?
C17 Hg1 C18 N6 42(48) . . . . ?
C20 Hg2 C19 N7 -115(36) . . . . ?
C19 Hg2 C20 N8 29(26) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.678
_refine_diff_density_min         -5.394
_refine_diff_density_rms         0.311
