#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:38:04 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/48/7224806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7224806
loop_
_publ_author_name
'Bermejo, Elena'
'Castiñeiras, Alfonso'
'García-Santos, Isabel'
'Rodríguez-Riobó, Raúl'
_publ_section_title
;
 In situ generation of functionalized 1,2,4-triazole-5-thiones containing
 pyridine or pyrazine moieties and their coordination to HgII
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3428
_journal_paper_doi               10.1039/C6CE00338A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C36 H38 Cl4 Hg3 N16 S4'
_chemical_formula_sum            'C36 H38 Cl4 Hg3 N16 S4'
_chemical_formula_weight         1566.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-06 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.613(4)
_cell_angle_beta                 109.647(4)
_cell_angle_gamma                95.734(4)
_cell_formula_units_Z            1
_cell_length_a                   9.726(2)
_cell_length_b                   10.608(2)
_cell_length_c                   12.611(3)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.26
_cell_volume                     1161.1(4)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SMART1000 CCD Bruker'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12171
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         1.800
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.351
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3632
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00338a2.cif
_cod_data_source_block           00gs28
_cod_depositor_comments
'Adding full bibliography for 7224802--7224809.cif.'
_cod_original_cell_volume        1161.1(5)
_cod_database_code               7224806
_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.
;
_shelx_estimated_absorpt_t_min   0.107
_shelx_estimated_absorpt_t_max   0.370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Hg1 Hg 0.0000 0.0000 0.0000 0.03908(9) Uani 1 2 d S . P
Hg2 Hg 0.36130(2) 0.19439(2) 0.05033(2) 0.04342(8) Uani 1 1 d . . .
Cl1 Cl 0.21883(16) 0.25707(14) 0.18435(11) 0.0486(4) Uani 1 1 d . . .
Cl2 Cl 0.18394(19) 0.10989(16) -0.15275(11) 0.0639(5) Uani 1 1 d . . .
S1 S 0.14784(15) -0.16291(13) 0.01040(11) 0.0410(3) Uani 1 1 d . . .
S2 S 0.57021(17) 0.36612(15) 0.08027(13) 0.0522(4) Uani 1 1 d . . .
N11 N 0.5818(5) -0.1189(4) 0.4541(3) 0.0406(11) Uani 1 1 d . . .
N12 N 0.5369(5) 0.0473(4) 0.2302(3) 0.0365(10) Uani 1 1 d . . .
N13 N 0.4124(5) 0.0192(4) 0.1280(3) 0.0366(10) Uani 1 1 d . . .
N14 N 0.3800(4) -0.1246(4) 0.2196(3) 0.0315(9) Uani 1 1 d . . .
N21 N 1.1653(5) 0.5720(5) 0.4026(3) 0.0505(13) Uani 1 1 d . . .
N22 N 0.8838(5) 0.2791(4) 0.3232(3) 0.0385(10) Uani 1 1 d . . .
N23 N 0.7450(5) 0.2546(4) 0.2391(3) 0.0360(10) Uani 1 1 d . . .
H23 H 0.683(6) 0.197(5) 0.244(4) 0.043 Uiso 1 1 d . U .
N24 N 0.8543(5) 0.4413(4) 0.2414(3) 0.0330(9) Uani 1 1 d . . .
C11 C 0.6774(7) -0.1139(5) 0.5603(4) 0.0483(15) Uani 1 1 d . . .
H11 H 0.6471 -0.1659 0.6010 0.058 Uiso 1 1 d R U .
C12 C 0.8188(7) -0.0358(5) 0.6129(4) 0.0489(15) Uani 1 1 d . . .
H12 H 0.8825 -0.0357 0.6869 0.059 Uiso 1 1 d R U .
C13 C 0.8635(7) 0.0421(6) 0.5535(4) 0.0511(15) Uani 1 1 d . . .
H13 H 0.9577 0.0967 0.5872 0.061 Uiso 1 1 d R U .
C14 C 0.7667(6) 0.0379(5) 0.4437(4) 0.0461(14) Uani 1 1 d . . .
H14 H 0.7951 0.0879 0.4008 0.055 Uiso 1 1 d R U .
C15 C 0.6264(6) -0.0420(5) 0.3983(4) 0.0348(12) Uani 1 1 d . . .
C16 C 0.5168(5) -0.0419(5) 0.2833(4) 0.0318(11) Uani 1 1 d . . .
C17 C 0.3192(5) -0.0823(5) 0.1227(4) 0.0314(11) Uani 1 1 d . . .
C18 C 0.3099(6) -0.2386(5) 0.2417(5) 0.0419(13) Uani 1 1 d . . .
H18A H 0.2032 -0.2569 0.1978 0.050 Uiso 1 1 d R U .
H18B H 0.3267 -0.2164 0.3251 0.050 Uiso 1 1 d R U .
C19 C 0.3689(7) -0.3598(5) 0.2071(5) 0.0555(17) Uani 1 1 d . . .
H19A H 0.3422 -0.3883 0.1230 0.083 Uiso 1 1 d R U .
H19B H 0.3271 -0.4293 0.2302 0.083 Uiso 1 1 d R U .
H19C H 0.4755 -0.3403 0.2457 0.083 Uiso 1 1 d R U .
C21 C 1.3041(7) 0.6261(6) 0.4819(5) 0.0562(17) Uani 1 1 d . . .
H21 H 1.3502 0.7064 0.4803 0.067 Uiso 1 1 d R U .
C22 C 1.3828(6) 0.5715(6) 0.5651(4) 0.0516(15) Uani 1 1 d . . .
H22 H 1.4789 0.6131 0.6181 0.062 Uiso 1 1 d R U .
C23 C 1.3155(7) 0.4548(6) 0.5671(5) 0.0568(16) Uani 1 1 d . . .
H23A H 1.3658 0.4146 0.6221 0.068 Uiso 1 1 d R U .
C24 C 1.1728(6) 0.3952(6) 0.4881(5) 0.0499(15) Uani 1 1 d . . .
H24 H 1.1248 0.3158 0.4897 0.060 Uiso 1 1 d R U .
C25 C 1.1038(6) 0.4561(5) 0.4073(4) 0.0367(12) Uani 1 1 d . . .
C26 C 0.9497(6) 0.3930(5) 0.3231(4) 0.0322(11) Uani 1 1 d . . .
C27 C 0.7229(6) 0.3498(5) 0.1884(4) 0.0336(11) Uani 1 1 d . . .
C28 C 0.8774(7) 0.5662(5) 0.2130(5) 0.0489(15) Uani 1 1 d . . .
H28A H 0.9483 0.6343 0.2827 0.059 Uiso 1 1 d R U .
H28B H 0.7840 0.5963 0.1895 0.059 Uiso 1 1 d R U .
C29 C 0.9355(8) 0.5457(6) 0.1139(5) 0.067(2) Uani 1 1 d . . .
H29A H 1.0333 0.5259 0.1405 0.100 Uiso 1 1 d R U .
H29B H 0.9404 0.6252 0.0910 0.100 Uiso 1 1 d R U .
H29C H 0.8697 0.4730 0.0475 0.100 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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'
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
S1 Hg1 S1 180.0 . 2 y
S1 Hg1 Cl1 103.12(4) . . y
S1 Hg1 Cl1 76.88(4) 2 . y
S1 Hg1 Cl2 86.95(5) . . y
S1 Hg1 Cl2 93.05(5) 2 . y
Cl1 Hg1 Cl2 76.77(4) . . y
S1 Hg1 Hg2 79.11(4) . . ?
S1 Hg1 Hg2 100.89(4) 2 . ?
Cl1 Hg1 Hg2 42.96(3) . . ?
Cl2 Hg1 Hg2 40.19(2) . . ?
N13 Hg2 Cl2 110.24(10) . . y
N13 Hg2 S2 118.53(11) . . y
Cl2 Hg2 S2 113.58(5) . . y
N13 Hg2 Cl1 87.64(11) . . y
Cl2 Hg2 Cl1 108.44(6) . . y
S2 Hg2 Cl1 115.51(5) . . y
N13 Hg2 Hg1 73.74(10) . . ?
Cl2 Hg2 Hg1 63.29(4) . . ?
S2 Hg2 Hg1 166.56(4) . . ?
Cl1 Hg2 Hg1 56.90(3) . . ?
Hg2 Cl1 Hg1 80.13(4) . . ?
Hg2 Cl2 Hg1 76.51(4) . . ?
C17 S1 Hg1 105.55(17) . . ?
C27 S2 Hg2 107.48(16) . . ?
C15 N11 C11 117.4(5) . . ?
C16 N12 N13 107.0(4) . . ?
C17 N13 N12 108.5(4) . . ?
C17 N13 Hg2 128.8(3) . . ?
N12 N13 Hg2 116.5(3) . . ?
C16 N14 C17 105.3(4) . . ?
C16 N14 C18 129.7(4) . . ?
C17 N14 C18 125.0(4) . . ?
C25 N21 C21 115.7(5) . . ?
C26 N22 N23 104.6(4) . . ?
C27 N23 N22 112.8(4) . . ?
C27 N23 H23 130(4) . . ?
N22 N23 H23 114(4) . . ?
C27 N24 C26 106.5(4) . . ?
C27 N24 C28 123.4(4) . . ?
C26 N24 C28 130.0(4) . . ?
N11 C11 C12 123.4(5) . . ?
N11 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N11 C15 C14 123.1(4) . . ?
N11 C15 C16 117.2(4) . . ?
C14 C15 C16 119.6(4) . . ?
N12 C16 N14 109.7(4) . . ?
N12 C16 C15 122.9(4) . . ?
N14 C16 C15 127.3(4) . . ?
N13 C17 N14 109.4(4) . . ?
N13 C17 S1 128.0(4) . . ?
N14 C17 S1 122.5(3) . . ?
N14 C18 C19 112.4(5) . . ?
N14 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N14 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N21 C21 C22 124.7(5) . . ?
N21 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 120.9 . . ?
N21 C25 C24 123.8(5) . . ?
N21 C25 C26 118.0(5) . . ?
C24 C25 C26 118.2(5) . . ?
N22 C26 N24 110.7(4) . . ?
N22 C26 C25 120.8(4) . . ?
N24 C26 C25 128.5(4) . . ?
N23 C27 N24 105.3(4) . . ?
N23 C27 S2 130.9(4) . . ?
N24 C27 S2 123.8(3) . . ?
N24 C28 C29 110.4(5) . . ?
N24 C28 H28A 109.5 . . ?
C29 C28 H28A 109.6 . . ?
N24 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 S1 2.3570(15) . y
Hg1 S1 2.3570(14) 2 y
Hg1 Cl1 3.1121(13) . y
Hg1 Cl2 3.3623(18) . y
Hg1 Hg2 3.6600(8) . y
Hg2 N13 2.332(4) . y
Hg2 Cl2 2.4291(13) . y
Hg2 S2 2.4469(14) . y
Hg2 Cl1 2.5319(15) . y
S1 C17 1.741(5) . ?
S2 C27 1.704(5) . ?
N11 C15 1.332(6) . ?
N11 C11 1.334(6) . ?
N12 C16 1.323(6) . ?
N12 N13 1.379(5) . ?
N13 C17 1.308(6) . ?
N14 C16 1.371(6) . ?
N14 C17 1.374(6) . ?
N14 C18 1.462(6) . ?
N21 C25 1.337(6) . ?
N21 C21 1.342(7) . ?
N22 C26 1.310(6) . ?
N22 N23 1.358(5) . ?
N23 C27 1.324(6) . ?
N23 H23 0.84(5) . ?
N24 C27 1.368(6) . ?
N24 C26 1.379(6) . ?
N24 C28 1.473(6) . ?
C11 C12 1.378(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.483(6) . ?
C18 C19 1.486(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.365(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.481(7) . ?
C28 C29 1.513(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N23 H23 N12 0.84(5) 1.95(5) 2.789(6) 171(5) .
N23 H23 N13 0.84(5) 2.76(5) 3.498(6) 147(4) .
C12 H12 Cl2 0.93 2.93 3.644(6) 134.3 1_656
C14 H14 N22 0.93 2.65 3.564(7) 166.3 .
C18 H18B N11 0.97 2.41 2.938(6) 113.9 .
C19 H19A S2 0.96 3.01 3.849(6) 146.3 2_655
C28 H28A N21 0.97 2.41 2.992(7) 118.0 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C16 N12 N13 C17 1.7(6)
C16 N12 N13 Hg2 156.7(3)
C26 N22 N23 C27 -0.6(6)
C15 N11 C11 C12 -1.2(9)
N11 C11 C12 C13 0.6(9)
C11 C12 C13 C14 -0.8(9)
C12 C13 C14 C15 1.6(9)
C11 N11 C15 C14 2.0(8)
C11 N11 C15 C16 -176.6(5)
C13 C14 C15 N11 -2.3(9)
C13 C14 C15 C16 176.2(5)
N13 N12 C16 N14 -1.9(6)
N13 N12 C16 C15 -178.6(4)
C17 N14 C16 N12 1.4(6)
C18 N14 C16 N12 178.8(5)
C17 N14 C16 C15 177.9(5)
C18 N14 C16 C15 -4.7(8)
N11 C15 C16 N12 167.0(5)
C14 C15 C16 N12 -11.6(8)
N11 C15 C16 N14 -9.1(8)
C14 C15 C16 N14 172.3(5)
N12 N13 C17 N14 -0.8(6)
Hg2 N13 C17 N14 -151.8(3)
N12 N13 C17 S1 -177.6(4)
Hg2 N13 C17 S1 31.5(7)
C16 N14 C17 N13 -0.3(5)
C18 N14 C17 N13 -177.9(4)
C16 N14 C17 S1 176.6(4)
C18 N14 C17 S1 -0.9(7)
Hg1 S1 C17 N13 -61.1(5)
Hg1 S1 C17 N14 122.6(4)
C16 N14 C18 C19 -78.1(6)
C17 N14 C18 C19 98.8(6)
C25 N21 C21 C22 -0.6(9)
N21 C21 C22 C23 0.0(10)
C21 C22 C23 C24 -0.3(9)
C22 C23 C24 C25 1.2(9)
C21 N21 C25 C24 1.6(8)
C21 N21 C25 C26 179.0(5)
C23 C24 C25 N21 -2.0(9)
C23 C24 C25 C26 -179.3(5)
N23 N22 C26 N24 0.7(5)
N23 N22 C26 C25 177.9(4)
C27 N24 C26 N22 -0.5(5)
C28 N24 C26 N22 177.9(5)
C27 N24 C26 C25 -177.5(5)
C28 N24 C26 C25 1.0(8)
N21 C25 C26 N22 179.8(5)
C24 C25 C26 N22 -2.7(7)
N21 C25 C26 N24 -3.6(8)
C24 C25 C26 N24 173.9(5)
N22 N23 C27 N24 0.3(6)
N22 N23 C27 S2 -179.7(4)
C26 N24 C27 N23 0.1(5)
C28 N24 C27 N23 -178.5(5)
C26 N24 C27 S2 -179.9(4)
C28 N24 C27 S2 1.5(7)
Hg2 S2 C27 N23 10.6(6)
Hg2 S2 C27 N24 -169.4(4)
C27 N24 C28 C29 -90.1(6)
C26 N24 C28 C29 91.7(6)
