#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:01:35 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305358 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720035.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_7720035
loop_
_publ_author_name
'Sohail, Muhammad'
'Heinsen, Carsten'
'Oliver, Allen G.'
'Tsui, Emily Y.'
_publ_section_title
;
 Sulfur insertion into group 12 metal dithiolate complexes:
 metal-dependent equilibria.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4119
_journal_page_last               4127
_journal_paper_doi               10.1039/d6dt00074f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C19 H11 Hg N3 O2 S2, 2(C8 H20 N)'
_chemical_formula_sum            'C35 H51 Hg N5 O2 S2'
_chemical_formula_weight         838.51
_chemical_name_systematic
'bis(tetraethylammonium) tetrakis(4-methylbenzene-1-thiolato)-mercury(ii)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5352(6)
_cell_length_b                   15.4127(8)
_cell_length_c                   24.2083(15)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.29
_cell_volume                     3557.7(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2110
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            318181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7334
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.9168.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.119
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+4.9578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6829
_reflns_number_total             8874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00074f2.cif
_cod_data_source_block           ms0293c
_cod_depositor_comments
'Adding full bibliography for 7720033--7720037.cif.'
_cod_database_code               7720035
_shelx_shelxl_version_number     2018/3
_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_max   0.618
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{C20, C21, C22, C23, C24, C25, C26, C27, N4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C36, C37, C38, C39, C40, C41, C42, C43, N6}
{C20, C21, C22, C23, C24, C25, C26, C27, N4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C28, C29, C30, C31, C32, C33, C34, C35, N5}
3. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) N5(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) N6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,
 H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B),
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.8334(4) 0.3406(2) 0.25888(15) 0.0319(9) Uani 1 1 d . . . . .
C2 C 0.9407(4) 0.3489(3) 0.22011(18) 0.0433(11) Uani 1 1 d . . . . .
H2 H 1.023620 0.379519 0.229964 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9290(6) 0.3136(3) 0.16749(19) 0.0565(14) Uani 1 1 d . . . . .
H3 H 1.003719 0.319379 0.141915 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8088(6) 0.2701(3) 0.15267(17) 0.0535(14) Uani 1 1 d . . . . .
H4 H 0.799538 0.247289 0.116388 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7010(5) 0.2594(3) 0.19026(15) 0.0402(10) Uani 1 1 d . . . . .
H5 H 0.618872 0.228728 0.179609 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7119(4) 0.2935(2) 0.24396(13) 0.0290(8) Uani 1 1 d . . . . .
C7 C 0.4746(4) 0.2772(2) 0.27482(14) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.3869(3) 0.2780(2) 0.32699(14) 0.0213(7) Uani 1 1 d . . . . .
C9 C 0.2406(4) 0.2800(2) 0.32480(16) 0.0303(8) Uani 1 1 d . . . . .
H9 H 0.192352 0.283124 0.290443 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1679(4) 0.2772(2) 0.37408(18) 0.0370(9) Uani 1 1 d . . . . .
H10 H 0.068258 0.276615 0.373852 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2399(4) 0.2753(2) 0.42341(17) 0.0324(8) Uani 1 1 d . . . . .
H11 H 0.190911 0.270718 0.457367 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3856(3) 0.2803(2) 0.42286(14) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.4702(4) 0.2790(2) 0.47565(14) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.7026(4) 0.2526(2) 0.50878(14) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.6849(5) 0.2716(2) 0.56516(14) 0.0344(9) Uani 1 1 d . . . . .
H15 H 0.603572 0.302338 0.576492 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7822(5) 0.2469(3) 0.60449(17) 0.0467(12) Uani 1 1 d . . . . .
H16 H 0.767135 0.260278 0.642309 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9006(5) 0.2030(3) 0.58886(18) 0.0549(13) Uani 1 1 d . . . . .
H17 H 0.967798 0.186091 0.615846 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9223(5) 0.1834(3) 0.53355(18) 0.0541(13) Uani 1 1 d . . . . .
H18 H 1.005139 0.153449 0.523108 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8246(4) 0.2067(2) 0.49295(14) 0.0313(8) Uani 1 1 d . . . . .
C20 C 0.5027(4) 0.4938(2) 0.30042(16) 0.0355(9) Uani 1 1 d D . . . .
H20A H 0.426250 0.452320 0.308591 0.043 Uiso 1 1 calc R U . . .
H20B H 0.586974 0.459409 0.290987 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5338(5) 0.5451(3) 0.35203(18) 0.0522(12) Uani 1 1 d D . . . .
H21A H 0.561847 0.505403 0.381726 0.078 Uiso 1 1 calc R U . . .
H21B H 0.449632 0.577012 0.363151 0.078 Uiso 1 1 calc R U . . .
H21C H 0.609981 0.586097 0.344777 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5779(4) 0.6086(2) 0.23396(16) 0.0356(9) Uani 1 1 d D . . . .
H22A H 0.546574 0.642080 0.201263 0.043 Uiso 1 1 calc R U . . .
H22B H 0.592739 0.650319 0.264509 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7153(5) 0.5669(3) 0.22081(18) 0.0456(11) Uani 1 1 d D . . . .
H23A H 0.783876 0.611707 0.211237 0.068 Uiso 1 1 calc R U . . .
H23B H 0.703287 0.527167 0.189526 0.068 Uiso 1 1 calc R U . . .
H23C H 0.748812 0.534365 0.253066 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3333(4) 0.6026(3) 0.2623(2) 0.0549(13) Uani 1 1 d D . . . .
H24A H 0.309899 0.635947 0.228599 0.066 Uiso 1 1 calc R U . . .
H24B H 0.358994 0.644868 0.291447 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2024(5) 0.5542(3) 0.2808(3) 0.0801(19) Uani 1 1 d D . . . .
H25A H 0.127714 0.596039 0.288771 0.120 Uiso 1 1 calc R U . . .
H25B H 0.223652 0.520605 0.314146 0.120 Uiso 1 1 calc R U . . .
H25C H 0.171455 0.514938 0.251333 0.120 Uiso 1 1 calc R U . . .
C26 C 0.4310(6) 0.4816(3) 0.20459(19) 0.0539(13) Uani 1 1 d D . . . .
H26A H 0.516010 0.446012 0.198726 0.065 Uiso 1 1 calc R U . . .
H26B H 0.355229 0.442252 0.216884 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3883(8) 0.5219(3) 0.1501(2) 0.089(2) Uani 1 1 d D . . . .
H27A H 0.360600 0.476068 0.124174 0.134 Uiso 1 1 calc R U . . .
H27B H 0.467510 0.554398 0.134836 0.134 Uiso 1 1 calc R U . . .
H27C H 0.309057 0.561305 0.155913 0.134 Uiso 1 1 calc R U . . .
N4 N 0.4607(3) 0.54668(18) 0.25031(14) 0.0371(8) Uani 1 1 d D . . . .
Hg1 Hg 0.70915(2) 0.28204(2) 0.37633(2) 0.02230(4) Uani 1 1 d . . . . .
N1 N 0.6108(3) 0.28056(19) 0.28503(11) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.4554(3) 0.28039(17) 0.37507(11) 0.0196(5) Uani 1 1 d . . . . .
N3 N 0.6076(3) 0.27518(17) 0.46737(10) 0.0223(6) Uani 1 1 d . . . . .
O1 O 0.4094(3) 0.27763(17) 0.22976(10) 0.0356(6) Uani 1 1 d . . . . .
O2 O 0.4032(3) 0.2759(2) 0.51954(11) 0.0537(8) Uani 1 1 d . . . . .
S1 S 0.85268(10) 0.39153(6) 0.32407(4) 0.0315(2) Uani 1 1 d . . . . .
S2 S 0.85456(10) 0.17098(7) 0.42444(4) 0.0339(2) Uani 1 1 d . . . . .
C28 C 0.3287(6) -0.0276(4) 0.4879(3) 0.0278(16) Uani 0.5 1 d D . P A -1
H28A H 0.308555 -0.053460 0.451345 0.033 Uiso 0.5 1 calc R U P A -1
H28B H 0.314504 -0.073392 0.516020 0.033 Uiso 0.5 1 calc R U P A -1
C29 C 0.2233(9) 0.0444(6) 0.4983(4) 0.041(2) Uani 0.5 1 d D . P A -1
H29A H 0.128582 0.019789 0.499456 0.061 Uiso 0.5 1 calc R U P A -1
H29B H 0.228689 0.087173 0.468403 0.061 Uiso 0.5 1 calc R U P A -1
H29C H 0.244562 0.072631 0.533585 0.061 Uiso 0.5 1 calc R U P A -1
C30 C 0.5676(7) -0.0805(4) 0.4791(3) 0.0325(17) Uani 0.5 1 d D . P A -1
H30A H 0.539299 -0.104890 0.442880 0.039 Uiso 0.5 1 calc R U P A -1
H30B H 0.543566 -0.124010 0.507632 0.039 Uiso 0.5 1 calc R U P A -1
C31 C 0.7243(9) -0.0689(7) 0.4792(4) 0.045(2) Uani 0.5 1 d D . P A -1
H31A H 0.769769 -0.125345 0.474232 0.068 Uiso 0.5 1 calc R U P A -1
H31B H 0.754183 -0.043488 0.514410 0.068 Uiso 0.5 1 calc R U P A -1
H31C H 0.751033 -0.030148 0.448858 0.068 Uiso 0.5 1 calc R U P A -1
C32 C 0.5191(8) 0.0410(5) 0.5442(3) 0.0338(18) Uani 0.5 1 d D . P A -1
H32A H 0.463253 0.094698 0.548751 0.041 Uiso 0.5 1 calc R U P A -1
H32B H 0.619380 0.057663 0.543816 0.041 Uiso 0.5 1 calc R U P A -1
C33 C 0.4927(16) -0.0186(9) 0.5937(4) 0.043(3) Uani 0.5 1 d D . P A -1
H33A H 0.515951 0.012168 0.627946 0.064 Uiso 0.5 1 calc R U P A -1
H33B H 0.551633 -0.070511 0.590569 0.064 Uiso 0.5 1 calc R U P A -1
H33C H 0.393781 -0.035780 0.594233 0.064 Uiso 0.5 1 calc R U P A -1
C34 C 0.5078(8) 0.0688(4) 0.4458(3) 0.0312(17) Uani 0.5 1 d D . P A -1
H34A H 0.441639 0.117289 0.451901 0.037 Uiso 0.5 1 calc R U P A -1
H34B H 0.603935 0.091720 0.450802 0.037 Uiso 0.5 1 calc R U P A -1
C35 C 0.4918(17) 0.0379(10) 0.3869(4) 0.046(3) Uani 0.5 1 d D . P A -1
H35A H 0.495077 0.087784 0.361877 0.069 Uiso 0.5 1 calc R U P A -1
H35B H 0.401772 0.007964 0.382620 0.069 Uiso 0.5 1 calc R U P A -1
H35C H 0.568356 -0.002158 0.378061 0.069 Uiso 0.5 1 calc R U P A -1
N5 N 0.4817(9) -0.0003(6) 0.4894(3) 0.0226(19) Uani 0.5 1 d D . P A -1
C36 C 0.0113(12) 0.5221(5) 0.5552(3) 0.053(3) Uani 0.5 1 d D . P B -1
H36A H -0.067657 0.552960 0.572894 0.064 Uiso 0.5 1 calc R U P B -1
H36B H 0.094791 0.560087 0.557591 0.064 Uiso 0.5 1 calc R U P B -1
C37 C 0.041(2) 0.4389(8) 0.5876(6) 0.082(5) Uani 0.5 1 d D . P B -1
H37A H 0.083731 0.453535 0.623244 0.122 Uiso 0.5 1 calc R U P B -1
H37B H 0.105013 0.401995 0.566508 0.122 Uiso 0.5 1 calc R U P B -1
H37C H -0.047297 0.407703 0.593779 0.122 Uiso 0.5 1 calc R U P B -1
C38 C -0.1557(8) 0.4536(5) 0.4883(3) 0.0355(18) Uani 0.5 1 d D . P B -1
H38A H -0.171758 0.443571 0.448351 0.043 Uiso 0.5 1 calc R U P B -1
H38B H -0.140009 0.396404 0.505808 0.043 Uiso 0.5 1 calc R U P B -1
C39 C -0.2858(14) 0.4933(12) 0.5124(7) 0.058(4) Uani 0.5 1 d D . P B -1
H39A H -0.363767 0.452103 0.509200 0.087 Uiso 0.5 1 calc R U P B -1
H39B H -0.309089 0.546581 0.492321 0.087 Uiso 0.5 1 calc R U P B -1
H39C H -0.269390 0.506904 0.551443 0.087 Uiso 0.5 1 calc R U P B -1
C40 C 0.0912(9) 0.4581(5) 0.4659(5) 0.055(3) Uani 0.5 1 d D . P B -1
H40A H 0.063752 0.451122 0.426649 0.066 Uiso 0.5 1 calc R U P B -1
H40B H 0.097080 0.399283 0.482228 0.066 Uiso 0.5 1 calc R U P B -1
C41 C 0.2373(15) 0.4989(14) 0.4680(9) 0.082(7) Uani 0.5 1 d D . P B -1
H41A H 0.303729 0.461679 0.448306 0.123 Uiso 0.5 1 calc R U P B -1
H41B H 0.267265 0.505041 0.506568 0.123 Uiso 0.5 1 calc R U P B -1
H41C H 0.234483 0.556195 0.450453 0.123 Uiso 0.5 1 calc R U P B -1
C42 C -0.0413(9) 0.5974(4) 0.4700(3) 0.0389(19) Uani 0.5 1 d D . P B -1
H42A H -0.112474 0.629695 0.491411 0.047 Uiso 0.5 1 calc R U P B -1
H42B H 0.048682 0.629017 0.473613 0.047 Uiso 0.5 1 calc R U P B -1
C43 C -0.0848(16) 0.5973(8) 0.4097(5) 0.058(3) Uani 0.5 1 d D . P B -1
H43A H -0.085376 0.656993 0.395730 0.087 Uiso 0.5 1 calc R U P B -1
H43B H -0.178916 0.572389 0.406120 0.087 Uiso 0.5 1 calc R U P B -1
H43C H -0.018215 0.562561 0.388379 0.087 Uiso 0.5 1 calc R U P B -1
N6 N -0.0241(10) 0.5076(8) 0.4952(5) 0.029(2) Uani 0.5 1 d D . P B -1
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'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0150
-1.00 0.00 1.00 0.0330
-1.00 -1.00 1.00 0.0630
-1.00 0.00 0.00 0.0350
-1.00 -1.00 0.00 0.0620
-1.00 1.00 -1.00 0.0280
-1.00 0.00 -1.00 0.0330
0.00 1.00 0.00 0.0330
0.00 -1.00 0.00 0.0830
0.00 1.00 1.00 0.0440
0.00 -1.00 -1.00 0.0620
0.00 0.00 -1.00 0.0310
0.00 0.00 1.00 0.0780
0.00 1.00 -1.00 0.0350
0.00 -1.00 1.00 0.0910
1.00 -1.00 -1.00 0.0710
1.00 1.00 0.00 0.0520
1.00 -1.00 1.00 0.0670
1.00 0.00 1.00 0.0590
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
C2 C1 C6 118.5(4) . . ?
C2 C1 S1 119.0(3) . . ?
C6 C1 S1 122.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.1(4) . . ?
N1 C6 C1 117.2(3) . . ?
N1 C6 C5 123.7(4) . . ?
N1 C7 C8 112.9(3) . . ?
O1 C7 C8 116.8(3) . . ?
O1 C7 N1 130.2(3) . . ?
C9 C8 C7 121.5(3) . . ?
N2 C8 C7 117.2(3) . . ?
N2 C8 C9 121.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.4(3) . . ?
N2 C12 C11 120.6(3) . . ?
N2 C12 C13 117.8(3) . . ?
N3 C13 C12 113.4(3) . . ?
O2 C13 C12 116.7(3) . . ?
O2 C13 N3 129.7(3) . . ?
C15 C14 C19 118.0(3) . . ?
N3 C14 C15 124.5(3) . . ?
N3 C14 C19 117.6(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 S2 123.0(3) . . ?
C18 C19 C14 118.9(4) . . ?
C18 C19 S2 118.0(3) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C21 C20 N4 115.6(3) . . ?
N4 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 N4 115.5(3) . . ?
N4 C22 H22A 108.4 . . ?
N4 C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
N4 C24 H24A 108.3 . . ?
N4 C24 H24B 108.3 . . ?
N4 C24 C25 115.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C27 C26 N4 114.4(3) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 N4 C22 110.7(3) . . ?
C20 N4 C24 111.1(3) . . ?
C20 N4 C26 106.0(3) . . ?
C24 N4 C22 106.4(3) . . ?
C24 N4 C26 111.5(3) . . ?
C26 N4 C22 111.0(3) . . ?
N1 Hg1 N2 66.50(9) . . ?
N1 Hg1 N3 133.22(9) . . ?
N1 Hg1 S1 75.78(7) . . ?
N1 Hg1 S2 129.77(7) . . ?
N2 Hg1 S1 123.13(7) . . ?
N2 Hg1 S2 123.62(7) . . ?
N3 Hg1 N2 66.80(9) . . ?
N3 Hg1 S1 135.19(7) . . ?
N3 Hg1 S2 76.55(7) . . ?
S2 Hg1 S1 113.16(3) . . ?
C6 N1 Hg1 112.7(2) . . ?
C7 N1 C6 123.4(3) . . ?
C7 N1 Hg1 123.6(2) . . ?
C8 N2 C12 120.8(3) . . ?
C8 N2 Hg1 119.8(2) . . ?
C12 N2 Hg1 119.4(2) . . ?
C13 N3 C14 122.8(3) . . ?
C13 N3 Hg1 122.4(2) . . ?
C14 N3 Hg1 114.0(2) . . ?
C1 S1 Hg1 95.52(13) . . ?
C19 S2 Hg1 97.64(12) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C29 C28 N5 115.5(7) . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N5 C30 H30A 108.2 . . ?
N5 C30 H30B 108.2 . . ?
N5 C30 C31 116.3(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
N5 C32 H32A 108.9 . . ?
N5 C32 H32B 108.9 . . ?
N5 C32 C33 113.2(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C35 C34 N5 114.8(7) . . ?
N5 C34 H34A 108.6 . . ?
N5 C34 H34B 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 N5 C34 109.7(6) . . ?
C30 N5 C28 107.0(7) . . ?
C30 N5 C32 111.5(6) . . ?
C30 N5 C34 111.7(7) . . ?
C32 N5 C28 111.1(7) . . ?
C32 N5 C34 106.0(7) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
N6 C36 H36A 108.7 . . ?
N6 C36 H36B 108.7 . . ?
N6 C36 C37 114.2(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39 C38 N6 114.8(9) . . ?
N6 C38 H38A 108.6 . . ?
N6 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
N6 C40 H40A 108.3 . . ?
N6 C40 H40B 108.3 . . ?
N6 C40 C41 116.1(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C43 C42 N6 114.4(8) . . ?
N6 C42 H42A 108.7 . . ?
N6 C42 H42B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 N6 C38 111.7(9) . . ?
C36 N6 C40 111.4(7) . . ?
C36 N6 C42 105.9(9) . . ?
C38 N6 C40 105.9(9) . . ?
C38 N6 C42 111.6(6) . . ?
C40 N6 C42 110.3(9) . . ?
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 C2 1.397(5) . ?
C1 C6 1.413(5) . ?
C1 S1 1.771(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C6 N1 1.402(4) . ?
C7 C8 1.518(5) . ?
C7 N1 1.322(4) . ?
C7 O1 1.253(4) . ?
C8 C9 1.396(5) . ?
C8 N2 1.333(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C13 1.508(5) . ?
C12 N2 1.337(4) . ?
C13 N3 1.328(4) . ?
C13 O2 1.243(4) . ?
C14 C15 1.407(5) . ?
C14 C19 1.416(5) . ?
C14 N3 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(5) . ?
C19 S2 1.772(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(6) . ?
C20 N4 1.514(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.495(6) . ?
C22 N4 1.523(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(6) . ?
C24 N4 1.519(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(6) . ?
C26 N4 1.519(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Hg1 N1 2.397(3) . ?
Hg1 N2 2.420(3) . ?
Hg1 N3 2.413(3) . ?
Hg1 S1 2.5172(9) . ?
Hg1 S2 2.4890(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(10) . ?
C28 N5 1.518(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.505(10) . ?
C30 N5 1.504(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(11) . ?
C32 N5 1.513(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.509(12) . ?
C34 N5 1.521(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(11) . ?
C36 N6 1.508(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(14) . ?
C38 N6 1.514(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.529(13) . ?
C40 N6 1.517(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.514(13) . ?
C42 N6 1.522(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 N1 C7 146.6(3) . . . . ?
C1 C6 N1 Hg1 -26.7(4) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
C2 C1 C6 N1 175.2(3) . . . . ?
C2 C1 S1 Hg1 -149.9(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 N1 -176.0(3) . . . . ?
C5 C6 N1 C7 -36.0(5) . . . . ?
C5 C6 N1 Hg1 150.7(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C1 S1 Hg1 31.6(3) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C7 C8 N2 C12 -179.3(3) . . . . ?
C7 C8 N2 Hg1 -0.5(4) . . . . ?
C8 C7 N1 C6 -170.3(3) . . . . ?
C8 C7 N1 Hg1 2.3(4) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C8 N2 C12 3.5(5) . . . . ?
C9 C8 N2 Hg1 -177.8(2) . . . . ?
C9 C10 C11 C12 2.9(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C10 C11 C12 N2 -4.9(5) . . . . ?
C11 C12 C13 N3 173.4(3) . . . . ?
C11 C12 C13 O2 -2.0(5) . . . . ?
C11 C12 N2 C8 1.7(5) . . . . ?
C11 C12 N2 Hg1 -177.0(2) . . . . ?
C12 C13 N3 C14 -164.1(3) . . . . ?
C12 C13 N3 Hg1 4.9(4) . . . . ?
C13 C12 N2 C8 177.3(3) . . . . ?
C13 C12 N2 Hg1 -1.4(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C14 C19 S2 Hg1 26.1(3) . . . . ?
C15 C14 C19 C18 -0.9(5) . . . . ?
C15 C14 C19 S2 175.0(3) . . . . ?
C15 C14 N3 C13 -32.3(5) . . . . ?
C15 C14 N3 Hg1 157.8(3) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C17 C18 C19 S2 -174.9(4) . . . . ?
C18 C19 S2 Hg1 -158.0(3) . . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
C19 C14 N3 C13 147.0(3) . . . . ?
C19 C14 N3 Hg1 -22.9(4) . . . . ?
C21 C20 N4 C22 61.1(4) . . . . ?
C21 C20 N4 C24 -57.0(5) . . . . ?
C21 C20 N4 C26 -178.4(4) . . . . ?
C23 C22 N4 C20 58.4(4) . . . . ?
C23 C22 N4 C24 179.3(4) . . . . ?
C23 C22 N4 C26 -59.1(4) . . . . ?
C25 C24 N4 C20 -58.2(6) . . . . ?
C25 C24 N4 C22 -178.9(4) . . . . ?
C25 C24 N4 C26 59.9(6) . . . . ?
C27 C26 N4 C20 -179.4(5) . . . . ?
C27 C26 N4 C22 -59.0(6) . . . . ?
C27 C26 N4 C24 59.5(6) . . . . ?
N1 C7 C8 C9 176.2(3) . . . . ?
N1 C7 C8 N2 -1.0(4) . . . . ?
N2 C8 C9 C10 -5.3(5) . . . . ?
N2 C12 C13 N3 -2.2(4) . . . . ?
N2 C12 C13 O2 -177.6(3) . . . . ?
N3 C14 C15 C16 179.4(3) . . . . ?
N3 C14 C19 C18 179.8(3) . . . . ?
N3 C14 C19 S2 -4.4(5) . . . . ?
O1 C7 C8 C9 -0.6(5) . . . . ?
O1 C7 C8 N2 -177.9(3) . . . . ?
O1 C7 N1 C6 6.0(6) . . . . ?
O1 C7 N1 Hg1 178.5(3) . . . . ?
O2 C13 N3 C14 10.6(6) . . . . ?
O2 C13 N3 Hg1 179.6(3) . . . . ?
S1 C1 C2 C3 -177.3(3) . . . . ?
S1 C1 C6 C5 176.2(3) . . . . ?
S1 C1 C6 N1 -6.3(5) . . . . ?
C29 C28 N5 C30 179.3(7) . . . . ?
C29 C28 N5 C32 57.4(10) . . . . ?
C29 C28 N5 C34 -59.5(9) . . . . ?
C31 C30 N5 C28 -179.6(7) . . . . ?
C31 C30 N5 C32 -57.9(11) . . . . ?
C31 C30 N5 C34 60.4(9) . . . . ?
C33 C32 N5 C28 58.3(10) . . . . ?
C33 C32 N5 C30 -60.9(11) . . . . ?
C33 C32 N5 C34 177.4(9) . . . . ?
C35 C34 N5 C28 -66.3(11) . . . . ?
C35 C34 N5 C30 52.1(10) . . . . ?
C35 C34 N5 C32 173.7(9) . . . . ?
C37 C36 N6 C38 61.4(13) . . . . ?
C37 C36 N6 C40 -56.8(15) . . . . ?
C37 C36 N6 C42 -176.9(11) . . . . ?
C39 C38 N6 C36 61.1(12) . . . . ?
C39 C38 N6 C40 -177.4(10) . . . . ?
C39 C38 N6 C42 -57.3(13) . . . . ?
C41 C40 N6 C36 -57.1(16) . . . . ?
C41 C40 N6 C38 -178.8(13) . . . . ?
C41 C40 N6 C42 60.3(15) . . . . ?
C43 C42 N6 C36 -177.1(10) . . . . ?
C43 C42 N6 C38 -55.3(13) . . . . ?
C43 C42 N6 C40 62.2(12) . . . . ?
