#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301722.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_4301722
loop_
_publ_author_name
'Xiao-Yan Tang'
'Rong-Xin Yuan'
'Zhi-Gang Ren'
'Hong-Xi Li'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_address
;         
College of Chemistry, Chemical Engineering and Materials Science 
Suzhou University, Suzhou 215123, Jiangsu, 
P. R. China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Interactions of a Cationic Mercury(II) Thiolate Complex
[Hg(Tab)2](PF6)2 with N-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2639
_journal_page_last               2651
_journal_paper_doi               10.1021/ic8021744
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         ' 2(C20 H34 Hg N4 S2), C2 H3 N, 4(F6 P)'
_chemical_formula_sum            'C42 H71 F24 Hg2 N9 P4 S4'
_chemical_formula_weight         1811.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.486(8)
_cell_length_b                   9.3755(19)
_cell_length_c                   21.008(4)
_cell_measurement_reflns_used    10264
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.9952
_cell_volume                     6529(3)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.6031
_exptl_absorpt_correction_T_min  0.1326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      4.037
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1041P)²+118.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                4534
_reflns_number_total             5687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021744_si_002_06.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.00619(7) 0.5898(3) 0.62594(12) 0.0649(10) Uani 1 1 d . . .
S1 S 0.0239(5) 0.8043(19) 0.5828(10) 0.078(5) Uani 1 1 d . . .
S2 S 0.0374(4) 0.3945(14) 0.7109(8) 0.060(4) Uani 1 1 d . . .
N1 N -0.1444(12) 0.953(4) 0.339(2) 0.049(7) Uani 1 1 d . . .
N2 N 0.2168(8) 0.512(3) 0.8937(15) 0.049(7) Uani 1 1 d . . .
N3 N -0.0467(8) 0.478(3) 0.5099(15) 0.100(17) Uani 1 1 d RD . .
H3A H -0.0567 0.5426 0.4723 0.114 Uiso 1 1 calc RD . .
H3B H -0.0364 0.4030 0.4976 0.114 Uiso 1 1 calc R . .
N4 N -0.0572(8) 0.598(3) 0.6246(15) 0.068(12) Uani 1 1 d RD . .
H4A H -0.0549 0.5444 0.6624 0.076 Uiso 1 1 calc RD . .
H4B H -0.0619 0.6900 0.6325 0.076 Uiso 1 1 calc RD . .
C1 C -0.0252(8) 0.850(5) 0.5105(17) 0.068(16) Uani 1 1 d G . .
C2 C -0.0378(10) 0.813(4) 0.438(2) 0.070(16) Uani 1 1 d G . .
H2A H -0.0203 0.7636 0.4267 0.088 Uiso 1 1 calc R . .
C3 C -0.0762(10) 0.850(4) 0.3814(15) 0.068(15) Uani 1 1 d G . .
H3 H -0.0847 0.8259 0.3322 0.082 Uiso 1 1 calc R . .
C4 C -0.1021(9) 0.924(4) 0.3978(16) 0.063(13) Uani 1 1 d G . .
C5 C -0.0895(11) 0.960(4) 0.4705(19) 0.080(17) Uani 1 1 d G . .
H5A H -0.1070 1.0100 0.4815 0.091 Uiso 1 1 calc R . .
C6 C -0.0511(11) 0.923(5) 0.5268(14) 0.080(17) Uani 1 1 d G . .
H6A H -0.0425 0.9477 0.5760 0.090 Uiso 1 1 calc R . .
C7 C -0.160(2) 0.846(9) 0.275(4) 0.089(8) Uani 1 1 d . . .
H7A H -0.1874 0.8695 0.2375 0.133 Uiso 1 1 calc R . .
H7B H -0.1591 0.7503 0.2933 0.133 Uiso 1 1 calc R . .
H7C H -0.1430 0.8495 0.2529 0.133 Uiso 1 1 calc R . .
C8 C -0.173(2) 0.968(9) 0.361(4) 0.089(8) Uani 1 1 d . . .
H8A H -0.1637 1.0390 0.4002 0.133 Uiso 1 1 calc R . .
H8B H -0.1764 0.8773 0.3797 0.133 Uiso 1 1 calc R . .
H8C H -0.1987 0.9980 0.3196 0.133 Uiso 1 1 calc R . .
C9 C -0.143(2) 1.081(8) 0.298(4) 0.089(8) Uani 1 1 d . . .
H9A H -0.1347 1.1627 0.3310 0.133 Uiso 1 1 calc R . .
H9B H -0.1702 1.0987 0.2564 0.133 Uiso 1 1 calc R . .
H9C H -0.1248 1.0651 0.2806 0.133 Uiso 1 1 calc R . .
C10 C 0.0904(15) 0.430(5) 0.758(3) 0.045(11) Uani 1 1 d . . .
C11 C 0.1086(15) 0.525(6) 0.734(2) 0.050(11) Uani 1 1 d . . .
H11A H 0.0931 0.5734 0.6892 0.060 Uiso 1 1 calc R . .
C12 C 0.1498(15) 0.551(5) 0.777(2) 0.047(11) Uani 1 1 d . . .
H12A H 0.1620 0.6155 0.7603 0.057 Uiso 1 1 calc R . .
C13 C 0.1723(13) 0.484(5) 0.842(3) 0.044(10) Uani 1 1 d . . .
C14 C 0.1541(17) 0.382(6) 0.865(3) 0.060(15) Uani 1 1 d . . .
H14A H 0.1699 0.3317 0.9089 0.077 Uiso 1 1 calc R . .
C15 C 0.1141(17) 0.356(6) 0.823(3) 0.060(14) Uani 1 1 d . . .
H15A H 0.1023 0.2863 0.8387 0.076 Uiso 1 1 calc R . .
C16 C 0.241(2) 0.382(8) 0.896(4) 0.089(8) Uani 1 1 d . . .
H16A H 0.2320 0.2995 0.9119 0.133 Uiso 1 1 calc R . .
H16B H 0.2692 0.3983 0.9294 0.133 Uiso 1 1 calc R . .
H16C H 0.2362 0.3637 0.8464 0.133 Uiso 1 1 calc R . .
C17 C 0.231(2) 0.638(9) 0.868(4) 0.089(8) Uani 1 1 d . . .
H17A H 0.2594 0.6542 0.9014 0.133 Uiso 1 1 calc R . .
H17B H 0.2158 0.7227 0.8662 0.133 Uiso 1 1 calc R . .
H17C H 0.2262 0.6193 0.8185 0.133 Uiso 1 1 calc R . .
C18 C 0.225(2) 0.547(9) 0.971(4) 0.089(8) Uani 1 1 d . . .
H18A H 0.2162 0.4673 0.9889 0.133 Uiso 1 1 calc R . .
H18B H 0.2100 0.6316 0.9687 0.133 Uiso 1 1 calc R . .
H18C H 0.2535 0.5627 1.0034 0.133 Uiso 1 1 calc R . .
C19 C -0.079(2) 0.430(9) 0.524(5) 0.11(3) Uani 1 1 d . . .
H19A H -0.0691 0.3488 0.5581 0.130 Uiso 1 1 calc R . .
H19B H -0.1023 0.3987 0.4776 0.130 Uiso 1 1 calc R . .
C20 C -0.091(2) 0.549(10) 0.557(4) 0.10(2) Uani 1 1 d . . .
H20A H -0.1020 0.6278 0.5214 0.121 Uiso 1 1 calc R . .
H20B H -0.1120 0.5149 0.5660 0.121 Uiso 1 1 calc R . .
P1 P 0.7090(4) 0.9675(15) 0.1442(7) 0.052(3) Uani 1 1 d . . .
P2 P 0.8556(5) 1.0495(16) 0.0956(8) 0.059(4) Uani 1 1 d . . .
F1 F 0.7503(11) 0.984(7) 0.145(2) 0.130(18) Uani 1 1 d . . .
F2 F 0.7274(17) 0.836(5) 0.198(2) 0.120(17) Uani 1 1 d . . .
F3 F 0.6684(13) 0.948(7) 0.143(3) 0.14(2) Uani 1 1 d . . .
F4 F 0.6921(16) 1.096(4) 0.091(2) 0.116(16) Uani 1 1 d . . .
F5 F 0.7243(17) 1.066(5) 0.214(2) 0.120(18) Uani 1 1 d . . .
F6 F 0.6932(13) 0.868(5) 0.075(2) 0.096(12) Uani 1 1 d . . .
F7 F 0.845(2) 1.174(6) 0.131(3) 0.19(3) Uani 1 1 d . . .
F8 F 0.8896(14) 1.130(5) 0.093(3) 0.119(16) Uani 1 1 d . . .
F9 F 0.8208(14) 0.959(6) 0.095(3) 0.130(18) Uani 1 1 d . . .
F10 F 0.8840(14) 0.984(5) 0.175(2) 0.108(14) Uani 1 1 d . . .
F11 F 0.863(2) 0.919(4) 0.059(3) 0.13(2) Uani 1 1 d . . .
F12 F 0.8251(14) 1.108(5) 0.016(2) 0.118(15) Uani 1 1 d . . .
C21 C 0.0000(14) 1.061(5) 0.750(2) 0.21(11) Uani 1 2 d SR . .
H21A H -0.0255 1.0950 0.7096 0.337 Uiso 0.50 1 calc PR . .
H21B H 0.0219 1.0950 0.7439 0.337 Uiso 0.50 1 calc PR . .
H21C H 0.0036 1.0950 0.7965 0.337 Uiso 0.50 1 calc PR . .
C22 C 0.0000(14) 0.916(5) 0.750(2) 0.11(4) Uani 1 2 d SR . .
N5 N 0.0000(14) 0.804(5) 0.750(2) 0.14(4) Uani 1 2 d SR . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_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
S2 Hg1 N4 98.9(7) . . ?
S2 Hg1 S1 140.6(5) . . ?
N4 Hg1 S1 115.9(7) . . ?
S2 Hg1 N3 105.0(7) . . ?
N4 Hg1 N3 71.6(7) . . ?
S1 Hg1 N3 103.1(7) . . ?
C1 S1 Hg1 98.0(15) . . ?
C10 S2 Hg1 105.7(16) . . ?
C8 N1 C9 111(5) . . ?
C8 N1 C4 117(4) . . ?
C9 N1 C4 107(4) . . ?
C8 N1 C7 110(5) . . ?
C9 N1 C7 98(5) . . ?
C4 N1 C7 113(4) . . ?
C13 N2 C17 111(4) . . ?
C13 N2 C16 109(4) . . ?
C17 N2 C16 108(4) . . ?
C13 N2 C18 110(3) . . ?
C17 N2 C18 107(5) . . ?
C16 N2 C18 111(4) . . ?
C19 N3 Hg1 106.50 . . ?
C19 N3 H3A 110.4 . . ?
Hg1 N3 H3A 110.4 . . ?
C19 N3 H3B 110.4 . . ?
Hg1 N3 H3B 110.4 . . ?
H3A N3 H3B 108.6 . . ?
C20 N4 Hg1 113.79 . . ?
C20 N4 H4A 108.9 . . ?
Hg1 N4 H4A 108.9 . . ?
C20 N4 H4B 108.9 . . ?
Hg1 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 121(2) . . ?
C6 C1 S1 119(2) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N1 120(3) . . ?
C3 C4 N1 120(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 108.0 . . ?
N1 C9 H9B 108.0 . . ?
H9A C9 H9B 108.0 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 111.0 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119(5) . . ?
C11 C10 S2 124(4) . . ?
C15 C10 S2 117(4) . . ?
C10 C11 C12 120(4) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 121(4) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 119(4) . . ?
C12 C13 N2 124(4) . . ?
C14 C13 N2 117(4) . . ?
C15 C14 C13 121(5) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C10 120(5) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 110.54 . . ?
N3 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N3 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C19 111.02 . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
F4 P1 F3 92(3) . . ?
F4 P1 F6 88(2) . . ?
F3 P1 F6 90(3) . . ?
F4 P1 F5 92(2) . . ?
F3 P1 F5 89(3) . . ?
F6 P1 F5 179(3) . . ?
F4 P1 F2 178(3) . . ?
F3 P1 F2 90(3) . . ?
F6 P1 F2 91(2) . . ?
F5 P1 F2 88(2) . . ?
F4 P1 F1 89(3) . . ?
F3 P1 F1 179(4) . . ?
F6 P1 F1 89(3) . . ?
F5 P1 F1 92(3) . . ?
F2 P1 F1 89(3) . . ?
F7 P2 F8 95(4) . . ?
F7 P2 F11 176(4) . . ?
F8 P2 F11 89(3) . . ?
F7 P2 F10 90(3) . . ?
F8 P2 F10 95(3) . . ?
F11 P2 F10 91(3) . . ?
F7 P2 F12 91(3) . . ?
F8 P2 F12 89(3) . . ?
F11 P2 F12 89(3) . . ?
F10 P2 F12 177(3) . . ?
F7 P2 F9 89(4) . . ?
F8 P2 F9 176(3) . . ?
F11 P2 F9 87(3) . . ?
F10 P2 F9 86(3) . . ?
F12 P2 F9 91(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C21 180(10) . . ?
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 S2 2.409(13) . ?
Hg1 N4 2.43(2) . ?
Hg1 S1 2.440(17) . ?
Hg1 N3 2.48(3) . ?
S1 C1 1.77(3) . ?
S2 C10 1.79(5) . ?
N1 C8 1.41(7) . ?
N1 C9 1.48(8) . ?
N1 C4 1.49(5) . ?
N1 C7 1.54(8) . ?
N2 C13 1.51(5) . ?
N2 C17 1.52(8) . ?
N2 C16 1.52(7) . ?
N2 C18 1.52(7) . ?
N3 C19 1.48653 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C20 1.42918 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9400 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9500 . ?
C10 C11 1.38(7) . ?
C10 C15 1.38(7) . ?
C11 C12 1.39(7) . ?
C11 H11A 0.9400 . ?
C12 C13 1.34(6) . ?
C12 H12A 0.9400 . ?
C13 C14 1.40(7) . ?
C14 C15 1.35(8) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.50(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
P1 F4 1.55(4) . ?
P1 F3 1.56(4) . ?
P1 F6 1.56(4) . ?
P1 F5 1.57(4) . ?
P1 F2 1.58(4) . ?
P1 F1 1.59(4) . ?
P2 F7 1.53(4) . ?
P2 F8 1.54(4) . ?
P2 F11 1.56(4) . ?
P2 F10 1.57(4) . ?
P2 F12 1.58(4) . ?
P2 F9 1.58(4) . ?
C21 C22 1.36(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 N5 1.05(7) . ?
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
N3 H3B S1 0.91 2.77 3.64749 162.4 5_566
N4 H4A S2 0.91 2.77 3.67249 172.0 2_556
N4 H4B F8 0.91 2.34 3.12324 144.6 6_476
C5 H5A F11 0.94 2.52 3.38(5) 155.8 6_476
C7 H7A F1 0.97 2.43 3.39(8) 166.5 1_455
C9 H9C F10 0.95 2.53 3.39(9) 146.7 1_455
C17 H17A F12 0.97 2.49 3.38(8) 154.0 3_446
C18 H18C F9 0.97 2.51 3.37(8) 147.3 3_446
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
S2 Hg1 S1 C1 172.9(14) . . . . ?
N4 Hg1 S1 C1 -37.46 . . . . ?
N3 Hg1 S1 C1 38.22 . . . . ?
N4 Hg1 S2 C10 -149.07 . . . . ?
S1 Hg1 S2 C10 3(2) . . . . ?
N3 Hg1 S2 C10 137.79 . . . . ?
S2 Hg1 N3 C19 71.20 . . . . ?
N4 Hg1 N3 C19 -23.23 . . . . ?
S1 Hg1 N3 C19 -137.59 . . . . ?
S2 Hg1 N4 C20 -108.69 . . . . ?
S1 Hg1 N4 C20 91.27 . . . . ?
N3 Hg1 N4 C20 -5.74 . . . . ?
Hg1 S1 C1 C2 -99(2) . . . . ?
Hg1 S1 C1 C6 82(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -179(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 N1 -175(4) . . . . ?
C8 N1 C4 C3 153(4) . . . . ?
C9 N1 C4 C3 -82(4) . . . . ?
C7 N1 C4 C3 25(5) . . . . ?
C8 N1 C4 C5 -22(6) . . . . ?
C9 N1 C4 C5 103(4) . . . . ?
C7 N1 C4 C5 -150(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
N1 C4 C5 C6 175(4) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 179(3) . . . . ?
Hg1 S2 C10 C11 -16(5) . . . . ?
Hg1 S2 C10 C15 163(4) . . . . ?
C15 C10 C11 C12 -3(7) . . . . ?
S2 C10 C11 C12 176(4) . . . . ?
C10 C11 C12 C13 -1(7) . . . . ?
C11 C12 C13 C14 3(7) . . . . ?
C11 C12 C13 N2 -177(4) . . . . ?
C17 N2 C13 C12 8(6) . . . . ?
C16 N2 C13 C12 -111(5) . . . . ?
C18 N2 C13 C12 127(5) . . . . ?
C17 N2 C13 C14 -172(5) . . . . ?
C16 N2 C13 C14 69(5) . . . . ?
C18 N2 C13 C14 -53(6) . . . . ?
C12 C13 C14 C15 -3(8) . . . . ?
N2 C13 C14 C15 177(5) . . . . ?
C13 C14 C15 C10 -1(9) . . . . ?
C11 C10 C15 C14 3(8) . . . . ?
S2 C10 C15 C14 -176(5) . . . . ?
Hg1 N3 C19 C20 50.13 . . . . ?
Hg1 N4 C20 C19 34.37 . . . . ?
N3 C19 C20 N4 -58.54 . . . . ?
