#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205980.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_7205980
loop_
_publ_author_name
'Liu, Qing-Xiang'
'Yu, Jie'
'Zhao, Xiao-Jun'
'Liu, Shu-Weng'
'Yang, Xiao-Qiong'
'Li, Kang-Ying'
'Wang, Xiu-Guang'
_publ_section_title
;
 Mercury(ii), copper(ii) and silver(i) complexes with ether or diether
 functionalized bis-NHC ligands: synthesis and structural studies
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4086
_journal_paper_doi               10.1039/c1ce05134b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H32 Hg2 I4 N4 O2 S'
_chemical_formula_weight         1349.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-03-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.849(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.475(3)
_cell_length_b                   17.199(5)
_cell_length_c                   19.604(4)
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.33
_cell_volume                     3420.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1456
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16489
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    12.662
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLCOK
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.411
_refine_diff_density_min         -4.569
_refine_diff_density_rms         0.439
_refine_ls_extinction_coef       0.00176(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                4501
_reflns_number_total             6044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05134b.txt
_cod_data_source_block           080310c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3420.9(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.94099(6) 0.84113(4) 0.70318(3) 0.0313(3) Uani 1 1 d . . .
Hg2 Hg 0.84193(6) 0.58601(4) 0.74053(4) 0.0395(3) Uani 1 1 d . . .
I1 I 0.67510(15) 0.63586(9) 0.59412(7) 0.0664(5) Uani 1 1 d . . .
I2 I 0.92697(12) 0.72047(7) 0.83346(6) 0.0440(4) Uani 1 1 d . . .
I3 I 0.76076(12) 0.48260(7) 0.81759(7) 0.0455(4) Uani 1 1 d . . .
I4 I 1.05051(10) 0.51338(6) 0.72581(7) 0.0407(3) Uani 1 1 d . . .
O1 O 0.9583(12) 0.8232(7) 0.5710(7) 0.043(3) Uani 1 1 d . . .
N1 N 0.6297(12) 0.8553(7) 0.6103(7) 0.025(3) Uani 1 1 d . . .
N2 N 0.7323(12) 0.9078(6) 0.5526(7) 0.023(3) Uani 1 1 d . . .
N3 N 1.1664(12) 0.7486(7) 0.7072(7) 0.028(3) Uani 1 1 d U . .
N4 N 1.2406(13) 0.8144(7) 0.8128(7) 0.034(3) Uani 1 1 d . . .
C1 C 0.582(3) 0.8824(13) 0.7151(13) 0.071(7) Uani 1 1 d . . .
H1A H 0.6652 0.9047 0.7503 0.107 Uiso 1 1 calc R . .
H1B H 0.5415 0.8598 0.7438 0.107 Uiso 1 1 calc R . .
H1C H 0.5254 0.9221 0.6816 0.107 Uiso 1 1 calc R . .
C2 C 0.6024(17) 0.8214(9) 0.6686(10) 0.035(4) Uani 1 1 d . . .
H2A H 0.6755 0.7885 0.7021 0.042 Uiso 1 1 calc R . .
H2B H 0.5242 0.7892 0.6441 0.042 Uiso 1 1 calc R . .
C3 C 0.5351(15) 0.8763(8) 0.5373(9) 0.029(3) Uani 1 1 d . . .
C4 C 0.3997(15) 0.8691(9) 0.5012(10) 0.034(4) Uani 1 1 d . . .
H4 H 0.3566 0.8475 0.5268 0.041 Uiso 1 1 calc R . .
C5 C 0.3305(16) 0.8948(10) 0.4265(11) 0.042(4) Uani 1 1 d . . .
H5 H 0.2392 0.8899 0.4003 0.051 Uiso 1 1 calc R . .
C6 C 0.3970(18) 0.9280(9) 0.3901(9) 0.038(4) Uani 1 1 d . . .
H6 H 0.3477 0.9459 0.3398 0.046 Uiso 1 1 calc R . .
C7 C 0.5312(17) 0.9359(9) 0.4240(9) 0.034(4) Uani 1 1 d . . .
H7 H 0.5742 0.9569 0.3981 0.041 Uiso 1 1 calc R . .
C8 C 0.5999(14) 0.9099(8) 0.5013(8) 0.023(3) Uani 1 1 d . . .
C9 C 0.7494(15) 0.8724(9) 0.6193(9) 0.028(3) Uani 1 1 d . . .
C10 C 0.8379(14) 0.9397(9) 0.5376(10) 0.033(4) Uani 1 1 d . . .
H10A H 0.9031 0.9644 0.5844 0.040 Uiso 1 1 calc R . .
H10B H 0.8001 0.9797 0.4984 0.040 Uiso 1 1 calc R . .
C11 C 0.9065(15) 0.8821(9) 0.5118(9) 0.032(3) Uani 1 1 d . . .
H11A H 0.8452 0.8594 0.4627 0.038 Uiso 1 1 calc R . .
H11B H 0.9773 0.9069 0.5060 0.038 Uiso 1 1 calc R . .
C12 C 1.0445(17) 0.7683(10) 0.5662(9) 0.036(4) Uani 1 1 d . . .
H12A H 1.1230 0.7934 0.5700 0.043 Uiso 1 1 calc R . .
H12B H 1.0020 0.7402 0.5178 0.043 Uiso 1 1 calc R . .
C13 C 1.0786(16) 0.7146(9) 0.6329(9) 0.034(4) Uani 1 1 d . . .
H13A H 0.9979 0.6986 0.6333 0.041 Uiso 1 1 calc R . .
H13B H 1.1197 0.6684 0.6254 0.041 Uiso 1 1 calc R . .
C14 C 1.3058(14) 0.7376(9) 0.7464(9) 0.028(3) Uani 1 1 d . . .
C15 C 1.3842(17) 0.6919(10) 0.7270(11) 0.042(4) Uani 1 1 d . . .
H15 H 1.3503 0.6633 0.6815 0.051 Uiso 1 1 calc R . .
C16 C 1.519(2) 0.6912(12) 0.7808(14) 0.058(6) Uani 1 1 d . . .
H16 H 1.5778 0.6620 0.7707 0.069 Uiso 1 1 calc R . .
C17 C 1.5663(16) 0.7340(10) 0.8491(13) 0.051(5) Uani 1 1 d . . .
H17 H 1.6562 0.7331 0.8830 0.061 Uiso 1 1 calc R . .
C18 C 1.4847(18) 0.7779(10) 0.8689(12) 0.050(5) Uani 1 1 d . . .
H18 H 1.5173 0.8066 0.9143 0.060 Uiso 1 1 calc R . .
C19 C 1.3493(16) 0.7760(9) 0.8156(10) 0.037(4) Uani 1 1 d . . .
C20 C 1.2461(18) 0.8672(10) 0.8739(10) 0.044(4) Uani 1 1 d . . .
H20A H 1.1623 0.8940 0.8551 0.053 Uiso 1 1 calc R . .
H20B H 1.3136 0.9061 0.8844 0.053 Uiso 1 1 calc R . .
C21 C 1.275(2) 0.8260(14) 0.9481(13) 0.070(6) Uani 1 1 d . . .
H21A H 1.2110 0.7859 0.9379 0.105 Uiso 1 1 calc R . .
H21B H 1.2718 0.8626 0.9840 0.105 Uiso 1 1 calc R . .
H21C H 1.3616 0.8033 0.9696 0.105 Uiso 1 1 calc R . .
C22 C 1.1332(12) 0.7979(7) 0.7490(7) 0.017(3) Uani 1 1 d . . .
S1 S 0.7451(11) 1.0036(5) 0.8870(6) 0.078(3) Uani 0.70 1 d PD A 1
O2 O 0.800(2) 1.0771(8) 0.9251(15) 0.075(9) Uani 0.70 1 d PD A 1
C23 C 0.599(2) 0.982(2) 0.895(2) 0.091(17) Uani 0.70 1 d PD A 1
H23A H 0.5323 1.0200 0.8663 0.136 Uiso 0.70 1 calc PR A 1
H23B H 0.6185 0.9834 0.9479 0.136 Uiso 0.70 1 calc PR A 1
H23C H 0.5675 0.9313 0.8739 0.136 Uiso 0.70 1 calc PR A 1
C24 C 0.849(3) 0.9256(13) 0.944(2) 0.11(2) Uani 0.70 1 d PD A 1
H24A H 0.9331 0.9295 0.9450 0.171 Uiso 0.70 1 calc PR A 1
H24B H 0.8085 0.8768 0.9210 0.171 Uiso 0.70 1 calc PR A 1
H24C H 0.8594 0.9286 0.9952 0.171 Uiso 0.70 1 calc PR A 1
S1' S 0.777(2) 1.0097(12) 0.9641(12) 0.069(5) Uani 0.30 1 d PDU B 2
O2' O 0.844(5) 1.069(3) 0.943(3) 0.06(2) Uani 0.30 1 d PDU B 2
C23' C 0.607(3) 1.005(4) 0.894(4) 0.06(3) Uani 0.30 1 d PDU B 2
H23D H 0.5646 1.0531 0.8934 0.093 Uiso 0.30 1 calc PR B 2
H23E H 0.5652 0.9631 0.9062 0.093 Uiso 0.30 1 calc PR B 2
H23F H 0.6005 0.9962 0.8436 0.093 Uiso 0.30 1 calc PR B 2
C24' C 0.830(7) 0.915(2) 0.952(5) 0.09(4) Uani 0.30 1 d PDU B 2
H24D H 0.9227 0.9094 0.9865 0.128 Uiso 0.30 1 calc PR B 2
H24E H 0.8151 0.9095 0.8997 0.128 Uiso 0.30 1 calc PR B 2
H24F H 0.7817 0.8763 0.9630 0.128 Uiso 0.30 1 calc PR B 2
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'
I I -0.4742 1.8119 '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
C22 Hg1 C9 158.7(5) . . ?
C22 Hg1 I4 108.9(3) . 2_756 ?
C9 Hg1 I4 85.0(4) . 2_756 ?
I1 Hg2 I3 121.70(6) . . ?
I1 Hg2 I2 106.36(5) . . ?
I3 Hg2 I2 106.14(4) . . ?
I1 Hg2 I4 103.98(5) . . ?
I3 Hg2 I4 106.79(4) . . ?
I2 Hg2 I4 111.94(5) . . ?
Hg2 I4 Hg1 102.46(4) . 2_746 ?
C12 O1 C11 117.2(12) . . ?
C9 N1 C3 110.0(12) . . ?
C9 N1 C2 125.2(13) . . ?
C3 N1 C2 124.8(13) . . ?
C9 N2 C8 109.1(12) . . ?
C9 N2 C10 126.1(12) . . ?
C8 N2 C10 124.9(12) . . ?
C22 N3 C14 108.6(12) . . ?
C22 N3 C13 126.9(12) . . ?
C14 N3 C13 124.4(12) . . ?
C22 N4 C19 111.2(13) . . ?
C22 N4 C20 124.7(14) . . ?
C19 N4 C20 124.1(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 111.0(14) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 121.8(15) . . ?
C8 C3 N1 107.0(13) . . ?
C4 C3 N1 131.3(15) . . ?
C5 C4 C3 118.0(16) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 119.8(15) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 123.7(16) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C6 C7 C8 115.2(16) . . ?
C6 C7 H7 122.4 . . ?
C8 C7 H7 122.4 . . ?
C3 C8 N2 107.0(13) . . ?
C3 C8 C7 121.4(15) . . ?
N2 C8 C7 131.6(14) . . ?
N1 C9 N2 107.0(12) . . ?
N1 C9 Hg1 132.9(10) . . ?
N2 C9 Hg1 119.3(10) . . ?
N2 C10 C11 115.6(13) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
O1 C11 C10 106.1(13) . . ?
O1 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
O1 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O1 C12 C13 105.2(13) . . ?
O1 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
O1 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N3 C13 C12 113.8(14) . . ?
N3 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C19 124.4(15) . . ?
C15 C14 N3 129.8(15) . . ?
C19 C14 N3 105.4(13) . . ?
C14 C15 C16 115.5(19) . . ?
C14 C15 H15 122.3 . . ?
C16 C15 H15 122.3 . . ?
C17 C16 C15 120.6(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 123.0(17) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C19 115.7(19) . . ?
C17 C18 H18 122.2 . . ?
C19 C18 H18 122.2 . . ?
C14 C19 N4 106.5(13) . . ?
C14 C19 C18 120.5(17) . . ?
N4 C19 C18 132.6(17) . . ?
N4 C20 C21 113.4(15) . . ?
N4 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 N3 107.9(12) . . ?
N4 C22 Hg1 131.7(11) . . ?
N3 C22 Hg1 120.1(9) . . ?
O2 S1 C23 109.6(9) . . ?
O2 S1 C24 109.3(9) . . ?
C23 S1 C24 99.7(7) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2' S1' C24' 110.0(10) . . ?
O2' S1' C23' 109.9(10) . . ?
C24' S1' C23' 99.9(8) . . ?
S1' C23' H23D 109.5 . . ?
S1' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
S1' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
S1' C24' H24D 109.5 . . ?
S1' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
S1' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 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 C22 2.091(13) . ?
Hg1 C9 2.109(15) . ?
Hg1 I4 3.2554(15) 2_756 ?
Hg2 I1 2.7395(15) . ?
Hg2 I3 2.7617(14) . ?
Hg2 I2 2.8211(14) . ?
Hg2 I4 2.8315(14) . ?
I4 Hg1 3.2554(15) 2_746 ?
O1 C12 1.402(19) . ?
O1 C11 1.442(19) . ?
N1 C9 1.334(19) . ?
N1 C3 1.38(2) . ?
N1 C2 1.441(19) . ?
N2 C9 1.371(18) . ?
N2 C8 1.376(19) . ?
N2 C10 1.48(2) . ?
N3 C22 1.352(17) . ?
N3 C14 1.427(19) . ?
N3 C13 1.453(19) . ?
N4 C22 1.312(18) . ?
N4 C19 1.39(2) . ?
N4 C20 1.48(2) . ?
C1 C2 1.48(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.37(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.41(2) . ?
C7 H7 0.9300 . ?
C10 C11 1.49(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.50(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.38(2) . ?
C14 C19 1.38(2) . ?
C15 C16 1.41(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9300 . ?
C20 C21 1.51(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S1 O2 1.453(10) . ?
S1 C23 1.791(10) . ?
S1 C24 1.792(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S1' O2' 1.450(10) . ?
S1' C24' 1.789(10) . ?
S1' C23' 1.790(10) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
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
I1 Hg2 I4 Hg1 -125.29(5) . . . 2_746 ?
I3 Hg2 I4 Hg1 4.55(5) . . . 2_746 ?
I2 Hg2 I4 Hg1 120.31(4) . . . 2_746 ?
C9 N1 C2 C1 90(2) . . . . ?
C3 N1 C2 C1 -88(2) . . . . ?
C9 N1 C3 C8 -2.0(16) . . . . ?
C2 N1 C3 C8 176.8(12) . . . . ?
C9 N1 C3 C4 178.7(16) . . . . ?
C2 N1 C3 C4 -2(3) . . . . ?
C8 C3 C4 C5 2(2) . . . . ?
N1 C3 C4 C5 -179.0(15) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C4 C3 C8 N2 -179.9(14) . . . . ?
N1 C3 C8 N2 0.7(15) . . . . ?
C4 C3 C8 C7 -3(2) . . . . ?
N1 C3 C8 C7 177.9(13) . . . . ?
C9 N2 C8 C3 0.7(15) . . . . ?
C10 N2 C8 C3 -178.7(12) . . . . ?
C9 N2 C8 C7 -176.1(15) . . . . ?
C10 N2 C8 C7 5(2) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?
C6 C7 C8 N2 179.1(14) . . . . ?
C3 N1 C9 N2 2.4(16) . . . . ?
C2 N1 C9 N2 -176.3(12) . . . . ?
C3 N1 C9 Hg1 -167.0(12) . . . . ?
C2 N1 C9 Hg1 14(2) . . . . ?
C8 N2 C9 N1 -2.0(15) . . . . ?
C10 N2 C9 N1 177.5(12) . . . . ?
C8 N2 C9 Hg1 169.2(9) . . . . ?
C10 N2 C9 Hg1 -11.4(18) . . . . ?
C22 Hg1 C9 N1 126.6(16) . . . . ?
I4 Hg1 C9 N1 -101.0(14) 2_756 . . . ?
C22 Hg1 C9 N2 -42(2) . . . . ?
I4 Hg1 C9 N2 90.5(11) 2_756 . . . ?
C9 N2 C10 C11 82.9(18) . . . . ?
C8 N2 C10 C11 -97.7(16) . . . . ?
C12 O1 C11 C10 -170.6(13) . . . . ?
N2 C10 C11 O1 -57.0(17) . . . . ?
C11 O1 C12 C13 -178.6(13) . . . . ?
C22 N3 C13 C12 79.4(19) . . . . ?
C14 N3 C13 C12 -97.1(16) . . . . ?
O1 C12 C13 N3 -72.6(17) . . . . ?
C22 N3 C14 C15 178.8(15) . . . . ?
C13 N3 C14 C15 -4(2) . . . . ?
C22 N3 C14 C19 5.9(16) . . . . ?
C13 N3 C14 C19 -177.0(14) . . . . ?
C19 C14 C15 C16 -5(2) . . . . ?
N3 C14 C15 C16 -176.9(15) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C15 C14 C19 N4 -179.2(14) . . . . ?
N3 C14 C19 N4 -5.8(16) . . . . ?
C15 C14 C19 C18 8(2) . . . . ?
N3 C14 C19 C18 -179.1(14) . . . . ?
C22 N4 C19 C14 4.0(17) . . . . ?
C20 N4 C19 C14 -175.7(14) . . . . ?
C22 N4 C19 C18 176.1(17) . . . . ?
C20 N4 C19 C18 -4(3) . . . . ?
C17 C18 C19 C14 -5(2) . . . . ?
C17 C18 C19 N4 -176.1(17) . . . . ?
C22 N4 C20 C21 111.6(18) . . . . ?
C19 N4 C20 C21 -69(2) . . . . ?
C19 N4 C22 N3 -0.2(16) . . . . ?
C20 N4 C22 N3 179.5(14) . . . . ?
C19 N4 C22 Hg1 -174.2(11) . . . . ?
C20 N4 C22 Hg1 5(2) . . . . ?
C14 N3 C22 N4 -3.6(15) . . . . ?
C13 N3 C22 N4 179.4(14) . . . . ?
C14 N3 C22 Hg1 171.3(9) . . . . ?
C13 N3 C22 Hg1 -5.7(19) . . . . ?
C9 Hg1 C22 N4 152.6(14) . . . . ?
I4 Hg1 C22 N4 23.7(14) 2_756 . . . ?
C9 Hg1 C22 N3 -21(2) . . . . ?
I4 Hg1 C22 N3 -149.8(9) 2_756 . . . ?
