#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:11:10 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704503.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_7704503
loop_
_publ_author_name
'Icsel, Ceyda'
'Yilmaz, Veysel T.'
'Aydinlik, Seyma'
'Aygun, Muhittin'
_publ_section_title
;
 Zn(ii), Cd(ii) and Hg(ii) saccharinate complexes with
 2,6-bis(2-benzimidazolyl)pyridine as promising anticancer agents in
 breast and lung cancer cell lines via ROS-induced apoptosis.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7842
_journal_page_last               7851
_journal_paper_doi               10.1039/d0dt01535k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H21 Hg N7 O6 S2'
_chemical_formula_sum            'C33 H21 Hg N7 O6 S2'
_chemical_formula_weight         876.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.393(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2014(6)
_cell_length_b                   14.2651(7)
_cell_length_c                   21.9691(12)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5390
_cell_measurement_theta_min      3.6780
_cell_volume                     3170.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  50.00   1.00   23.35    --   20.07 -77.00 -60.00   97
  2  ω    -49.00  49.00   1.00   23.35    --   20.07 -77.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147949000
_diffrn_orient_matrix_UB_12      0.0057892000
_diffrn_orient_matrix_UB_13      -0.0322233000
_diffrn_orient_matrix_UB_21      0.0002426000
_diffrn_orient_matrix_UB_22      0.0493652000
_diffrn_orient_matrix_UB_23      0.0038563000
_diffrn_orient_matrix_UB_31      0.0685254000
_diffrn_orient_matrix_UB_32      0.0010371000
_diffrn_orient_matrix_UB_33      -0.0026938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5075
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         3.148
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.045
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2599
_reflns_number_total             3001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01535k2.cif
_cod_data_source_block           Compound_III
_cod_depositor_comments
'Adding full bibliography for 7704502--7704504.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7704503
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C33 H21 Hg N7 O6 S2 '
_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.
;
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C14(H14),
  C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_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
Hg1 Hg 0.250000 0.30956(2) 0.500000 0.04058(11) Uani 1 2 d S T P . .
S1 S 0.32022(11) 0.24749(8) 0.35312(5) 0.0345(3) Uani 1 1 d . . . . .
O1 O 0.4354(5) 0.1344(3) 0.49988(18) 0.0930(16) Uani 1 1 d . . . . .
O2 O 0.1855(3) 0.2376(2) 0.32739(16) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.3832(3) 0.3327(2) 0.33656(16) 0.0489(9) Uani 1 1 d . . . . .
N1 N 0.250000 0.4792(3) 0.500000 0.0337(12) Uani 1 2 d S T P . .
N2 N 0.4381(3) 0.3735(3) 0.56675(18) 0.0385(9) Uani 1 1 d . . . . .
N3 N 0.5445(3) 0.4966(3) 0.61119(17) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.562803 0.554017 0.620830 0.047 Uiso 1 1 calc R U . . .
N4 N 0.3398(4) 0.2350(3) 0.42716(17) 0.0433(10) Uani 1 1 d . . . . .
C1 C 0.5484(4) 0.3416(3) 0.6055(2) 0.0379(11) Uani 1 1 d . . . . .
C2 C 0.5980(5) 0.2518(4) 0.6170(3) 0.0510(14) Uani 1 1 d . . . . .
H2 H 0.555109 0.199452 0.598684 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7128(5) 0.2437(5) 0.6565(3) 0.0615(16) Uani 1 1 d . . . . .
H3A H 0.748505 0.184261 0.664545 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7779(5) 0.3202(4) 0.6849(3) 0.0588(16) Uani 1 1 d . . . . .
H4 H 0.854762 0.310736 0.711964 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7315(5) 0.4097(4) 0.6741(2) 0.0520(14) Uani 1 1 d . . . . .
H5 H 0.775104 0.461485 0.692668 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6144(4) 0.4186(4) 0.6333(2) 0.0397(11) Uani 1 1 d . . . . .
C7 C 0.4409(4) 0.4655(3) 0.5712(2) 0.0329(10) Uani 1 1 d . . . . .
C8 C 0.3446(4) 0.5260(3) 0.5357(2) 0.0331(10) Uani 1 1 d . . . . .
C9 C 0.3480(4) 0.6232(3) 0.5363(2) 0.0409(12) Uani 1 1 d . . . . .
H9 H 0.414782 0.655196 0.560577 0.049 Uiso 1 1 calc R U . . .
C10 C 0.250000 0.6712(5) 0.500000 0.0481(19) Uani 1 2 d S T P . .
H10 H 0.249998 0.736374 0.500000 0.058 Uiso 1 2 calc R U P . .
C11 C 0.4101(6) 0.1568(4) 0.4464(3) 0.0571(15) Uani 1 1 d . . . . .
C12 C 0.4555(5) 0.1058(3) 0.3936(2) 0.0499(13) Uani 1 1 d . . . . .
C13 C 0.5262(6) 0.0227(4) 0.3943(3) 0.0699(18) Uani 1 1 d . . . . .
H13 H 0.554925 -0.007336 0.431216 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5533(6) -0.0145(4) 0.3392(3) 0.0681(17) Uani 1 1 d . . . . .
H14 H 0.599480 -0.070690 0.338906 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5129(5) 0.0302(4) 0.2853(3) 0.0537(14) Uani 1 1 d . . . . .
H15 H 0.533985 0.004471 0.248848 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4414(5) 0.1126(3) 0.2831(2) 0.0438(12) Uani 1 1 d . . . . .
H16 H 0.414009 0.142931 0.246143 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4127(4) 0.1478(3) 0.3381(2) 0.0349(11) Uani 1 1 d . . . . .
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'
Hg Hg -2.3894 9.2266 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 2 -7 0.1218
0 -19 10 0.0721
-2 20 -3 0.0378
0 -15 -20 0.0312
-1 -2 -30 0.0345
1 2 30 0.0443
1 -6 29 0.0525
1 8 28 0.0443
9 14 -14 0.0847
-14 -2 7 0.1364
14 1 -5 0.1265
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
N1 Hg1 N2 68.02(9) . 2_556 ?
N1 Hg1 N2 68.02(9) . . ?
N2 Hg1 N2 136.04(18) 2_556 . ?
N4 Hg1 N1 118.69(11) . . ?
N4 Hg1 N1 118.69(10) 2_556 . ?
N4 Hg1 N2 104.34(14) 2_556 2_556 ?
N4 Hg1 N2 96.41(13) . 2_556 ?
N4 Hg1 N2 96.41(13) 2_556 . ?
N4 Hg1 N2 104.34(14) . . ?
N4 Hg1 N4 122.6(2) 2_556 . ?
O2 S1 O3 114.9(2) . . ?
O2 S1 N4 112.0(2) . . ?
O2 S1 C17 111.0(2) . . ?
O3 S1 N4 110.1(2) . . ?
O3 S1 C17 111.5(2) . . ?
N4 S1 C17 95.7(2) . . ?
C8 N1 Hg1 119.8(3) . . ?
C8 N1 Hg1 119.8(3) 2_556 . ?
C8 N1 C8 120.3(5) 2_556 . ?
C1 N2 Hg1 139.0(3) . . ?
C7 N2 Hg1 115.2(3) . . ?
C7 N2 C1 105.7(4) . . ?
C6 N3 H3 126.6 . . ?
C7 N3 H3 126.6 . . ?
C7 N3 C6 106.8(4) . . ?
S1 N4 Hg1 131.5(2) . . ?
C11 N4 Hg1 114.7(3) . . ?
C11 N4 S1 113.1(3) . . ?
C2 C1 N2 131.0(5) . . ?
C6 C1 N2 108.5(4) . . ?
C6 C1 C2 120.4(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(5) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.7(5) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(5) . . ?
C6 C5 H5 121.9 . . ?
N3 C6 C1 106.6(4) . . ?
N3 C6 C5 131.2(5) . . ?
C1 C6 C5 122.3(5) . . ?
N2 C7 N3 112.4(4) . . ?
N2 C7 C8 123.0(4) . . ?
N3 C7 C8 124.6(4) . . ?
N1 C8 C7 113.8(4) . . ?
N1 C8 C9 121.2(4) . . ?
C9 C8 C7 125.0(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C9 120.4(6) 2_556 . ?
C9 C10 H10 119.8 2_556 . ?
C9 C10 H10 119.8 . . ?
O1 C11 N4 123.6(5) . . ?
O1 C11 C12 125.2(5) . . ?
N4 C11 C12 111.1(4) . . ?
C13 C12 C11 128.3(5) . . ?
C17 C12 C11 112.4(4) . . ?
C17 C12 C13 119.2(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.8(5) . . ?
C17 C16 H16 121.6 . . ?
C12 C17 S1 107.6(4) . . ?
C16 C17 S1 129.7(4) . . ?
C16 C17 C12 122.7(4) . . ?
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 N1 2.420(5) . ?
Hg1 N2 2.437(3) 2_556 ?
Hg1 N2 2.437(3) . ?
Hg1 N4 2.215(4) . ?
Hg1 N4 2.215(4) 2_556 ?
S1 O2 1.424(3) . ?
S1 O3 1.443(3) . ?
S1 N4 1.623(4) . ?
S1 C17 1.761(5) . ?
O1 C11 1.212(6) . ?
N1 C8 1.340(5) . ?
N1 C8 1.340(5) 2_556 ?
N2 C1 1.397(6) . ?
N2 C7 1.317(5) . ?
N3 H3 0.8600 . ?
N3 C6 1.377(6) . ?
N3 C7 1.359(5) . ?
N4 C11 1.364(6) . ?
C1 C2 1.389(7) . ?
C1 C6 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.384(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(6) . ?
C7 C8 1.455(6) . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.493(7) . ?
C12 C13 1.386(7) . ?
C12 C17 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
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
_geom_hbond_publ_flag
N3 H3 O3 0.86 1.91 2.752(5) 164.7 5_666 ?
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
Hg1 N1 C8 C7 0.7(4) . . . . ?
Hg1 N1 C8 C9 179.4(3) . . . . ?
Hg1 N2 C1 C2 5.5(9) . . . . ?
Hg1 N2 C1 C6 -176.7(3) . . . . ?
Hg1 N2 C7 N3 177.1(3) . . . . ?
Hg1 N2 C7 C8 -4.2(6) . . . . ?
Hg1 N4 C11 O1 -8.1(8) . . . . ?
Hg1 N4 C11 C12 174.3(4) . . . . ?
S1 N4 C11 O1 -179.8(6) . . . . ?
S1 N4 C11 C12 2.6(6) . . . . ?
O1 C11 C12 C13 4.2(11) . . . . ?
O1 C11 C12 C17 -179.4(6) . . . . ?
O2 S1 N4 Hg1 -56.7(4) . . . . ?
O2 S1 N4 C11 113.3(4) . . . . ?
O2 S1 C17 C12 -115.3(4) . . . . ?
O2 S1 C17 C16 64.4(5) . . . . ?
O3 S1 N4 Hg1 72.5(3) . . . . ?
O3 S1 N4 C11 -117.5(4) . . . . ?
O3 S1 C17 C12 115.2(4) . . . . ?
O3 S1 C17 C16 -65.1(5) . . . . ?
N1 C8 C9 C10 1.2(6) . . . . ?
N2 C1 C2 C3 177.6(5) . . . . ?
N2 C1 C6 N3 -0.3(5) . . . . ?
N2 C1 C6 C5 -178.6(4) . . . . ?
N2 C7 C8 N1 2.5(6) . . . . ?
N2 C7 C8 C9 -176.2(5) . . . . ?
N3 C7 C8 N1 -179.0(4) . . . . ?
N3 C7 C8 C9 2.3(7) . . . . ?
N4 S1 C17 C12 0.9(4) . . . . ?
N4 S1 C17 C16 -179.4(5) . . . . ?
N4 C11 C12 C13 -178.3(6) . . . . ?
N4 C11 C12 C17 -1.9(7) . . . . ?
C1 N2 C7 N3 -1.2(5) . . . . ?
C1 N2 C7 C8 177.5(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C1 C6 N3 177.7(4) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 N3 -177.7(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C6 N3 C7 N2 1.0(5) . . . . ?
C6 N3 C7 C8 -177.7(4) . . . . ?
C6 C1 C2 C3 0.1(8) . . . . ?
C7 N2 C1 C2 -176.9(5) . . . . ?
C7 N2 C1 C6 0.9(5) . . . . ?
C7 N3 C6 C1 -0.4(5) . . . . ?
C7 N3 C6 C5 177.7(5) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 N1 C8 C7 -179.3(4) 2_556 . . . ?
C8 N1 C8 C9 -0.6(3) 2_556 . . . ?
C8 C9 C10 C9 -0.6(3) . . . 2_556 ?
C11 C12 C13 C14 177.2(6) . . . . ?
C11 C12 C17 S1 0.4(6) . . . . ?
C11 C12 C17 C16 -179.3(5) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C13 C12 C17 S1 177.1(5) . . . . ?
C13 C12 C17 C16 -2.6(8) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 S1 -177.6(4) . . . . ?
C15 C16 C17 C12 2.1(7) . . . . ?
C17 S1 N4 Hg1 -172.1(3) . . . . ?
C17 S1 N4 C11 -2.1(4) . . . . ?
C17 C12 C13 C14 1.0(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.0245 2.0065 -6.9871 0.0293 0.0755 0.9819
-0.0075 -19.0208 9.9945 -0.4321 -0.9004 -0.0472
-1.9955 20.0199 -2.9910 0.2418 0.9763 -0.1079
-0.0060 -15.0108 -20.0251 0.5585 -0.8182 0.0380
-1.0025 -1.9962 -30.0249 0.9708 -0.2146 0.0101
1.0025 1.9962 30.0249 -0.9708 0.2146 -0.0101
0.9994 -6.0115 29.0187 -0.9847 -0.1846 -0.0159
1.0049 8.0026 28.0275 -0.8717 0.5034 0.0017
9.0208 14.0186 -13.9901 0.3985 0.6403 0.6704
-14.0245 -2.0065 6.9871 -0.0293 -0.0755 -0.9819
14.0241 1.0051 -4.9863 -0.0410 0.0338 0.9755
