#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018114
loop_
_publ_author_name
'Yang, Rui'
'Ma, Jian-Ping'
'Huang, Ru-Qi'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination-directed one-dimensional coordination polymers generated
 from a new oxadiazole bridging ligand and HgX₂ (X =
 Cl, Br and I)
;
_journal_coeditor_code           SQ3288
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m176
_journal_page_last               m180
_journal_paper_doi               10.1107/S0108270111016246
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 Cl2 (C28 H24 N4 O3)] , C H4 O'
_chemical_formula_moiety         'C28 H24 Cl2 Hg N4 O3, C H4 O'
_chemical_formula_sum            'C29 H28 Cl2 Hg N4 O4'
_chemical_formula_weight         768.04
_chemical_name_systematic
;
catena-poly[[[dichloridomercury(II)]-μ-2,5-bis{5-methyl-
2-[(4-pyridyl)methoxy]phenyl}-1,3,4-oxadiazole] methanol monosolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.232(3)
_cell_angle_beta                 97.758(3)
_cell_angle_gamma                99.318(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8422(18)
_cell_length_b                   12.927(3)
_cell_length_c                   13.066(3)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.509
_cell_measurement_theta_min      2.361
_cell_volume                     1450.5(6)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7519
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0515
_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)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4319
_reflns_number_total             5294
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           II
_cod_original_cell_volume        1450.5(5)
_cod_database_code               2018114
_cod_database_fobs_code          2018114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.6190(3) 0.48310(19) 1.27556(18) 0.0765(6) Uani d . 1 1 . .
Cl Cl2 0.2212(3) 0.3264(2) 1.4246(2) 0.0840(7) Uani d . 1 1 . .
C C1 0.8050(9) 0.3897(6) 0.5070(6) 0.0550(19) Uani d . 1 1 . .
H H1 0.8302 0.4151 0.4460 0.066 Uiso calc R 1 1 . .
C C2 0.9242(9) 0.3840(6) 0.5850(6) 0.0514(17) Uani d . 1 1 . .
H H2 1.0269 0.4051 0.5764 0.062 Uiso calc R 1 1 . .
C C3 0.8890(8) 0.3467(5) 0.6758(5) 0.0401(15) Uani d . 1 1 . .
C C4 0.7354(9) 0.3175(6) 0.6840(6) 0.0509(18) Uani d . 1 1 . .
H H4 0.7072 0.2919 0.7442 0.061 Uiso calc R 1 1 . .
C C5 0.6227(9) 0.3262(6) 0.6028(6) 0.0552(19) Uani d . 1 1 . .
H H5 0.5191 0.3070 0.6103 0.066 Uiso calc R 1 1 . .
C C6 1.0139(8) 0.3402(5) 0.7644(5) 0.0463(16) Uani d . 1 1 . .
H H6A 1.1147 0.3619 0.7439 0.056 Uiso calc R 1 1 . .
H H6B 1.0050 0.3884 0.8238 0.056 Uiso calc R 1 1 . .
C C7 1.0527(7) 0.1606(5) 0.7323(5) 0.0394(14) Uani d . 1 1 . .
C C8 1.1368(8) 0.1814(6) 0.6529(5) 0.0506(17) Uani d . 1 1 . .
H H8 1.1638 0.2507 0.6387 0.061 Uiso calc R 1 1 . .
C C9 1.1815(8) 0.1002(7) 0.5940(6) 0.0561(19) Uani d . 1 1 . .
H H9 1.2381 0.1157 0.5406 0.067 Uiso calc R 1 1 . .
C C10 1.1435(8) -0.0032(6) 0.6132(5) 0.0500(18) Uani d . 1 1 . .
C C11 1.0616(7) -0.0231(5) 0.6934(5) 0.0432(15) Uani d . 1 1 . .
H H11 1.0362 -0.0924 0.7079 0.052 Uiso calc R 1 1 . .
C C12 1.0149(7) 0.0571(5) 0.7543(5) 0.0382(14) Uani d . 1 1 . .
C C13 1.1914(10) -0.0912(8) 0.5480(6) 0.071(3) Uani d . 1 1 . .
H H13A 1.1975 -0.0720 0.4792 0.106 Uiso calc R 1 1 . .
H H13B 1.1162 -0.1545 0.5442 0.106 Uiso calc R 1 1 . .
H H13C 1.2909 -0.1031 0.5790 0.106 Uiso calc R 1 1 . .
C C14 0.9278(7) 0.0299(5) 0.8381(5) 0.0366(14) Uani d . 1 1 . .
C C15 0.8112(7) -0.0738(5) 0.9317(5) 0.0361(14) Uani d . 1 1 . .
C C16 0.7548(7) -0.1765(4) 0.9635(5) 0.0354(14) Uani d . 1 1 . .
C C17 0.7914(8) -0.2667(5) 0.9125(5) 0.0474(16) Uani d . 1 1 . .
H H17 0.8507 -0.2592 0.8592 0.057 Uiso calc R 1 1 . .
C C18 0.7429(10) -0.3665(6) 0.9384(6) 0.0558(19) Uani d . 1 1 . .
C C19 0.6591(9) -0.3760(5) 1.0198(6) 0.0521(18) Uani d . 1 1 . .
H H19 0.6293 -0.4423 1.0405 0.063 Uiso calc R 1 1 . .
C C20 0.6187(9) -0.2886(5) 1.0710(6) 0.0508(17) Uani d . 1 1 . .
H H20 0.5592 -0.2968 1.1241 0.061 Uiso calc R 1 1 . .
C C21 0.6670(8) -0.1880(5) 1.0431(5) 0.0418(15) Uani d . 1 1 . .
C C22 0.7850(12) -0.4623(6) 0.8817(7) 0.076(3) Uani d . 1 1 . .
H H22A 0.7820 -0.4535 0.8094 0.114 Uiso calc R 1 1 . .
H H22B 0.7122 -0.5239 0.8891 0.114 Uiso calc R 1 1 . .
H H22C 0.8875 -0.4704 0.9108 0.114 Uiso calc R 1 1 . .
C C23 0.5339(8) -0.1077(5) 1.1671(5) 0.0463(16) Uani d . 1 1 . .
H H23A 0.5789 -0.1440 1.2222 0.056 Uiso calc R 1 1 . .
H H23B 0.4329 -0.1484 1.1375 0.056 Uiso calc R 1 1 . .
C C24 0.5170(7) 0.0000(5) 1.2102(5) 0.0412(15) Uani d . 1 1 . .
C C25 0.5910(8) 0.0889(5) 1.1761(5) 0.0472(16) Uani d . 1 1 . .
H H25 0.6532 0.0836 1.1245 0.057 Uiso calc R 1 1 . .
C C26 0.5719(8) 0.1866(6) 1.2196(5) 0.0467(16) Uani d . 1 1 . .
H H26 0.6233 0.2467 1.1965 0.056 Uiso calc R 1 1 . .
C C27 0.4098(8) 0.1113(6) 1.3247(5) 0.0486(17) Uani d . 1 1 . .
H H27 0.3455 0.1179 1.3748 0.058 Uiso calc R 1 1 . .
C C28 0.4257(8) 0.0122(6) 1.2861(5) 0.0464(16) Uani d . 1 1 . .
H H28 0.3749 -0.0467 1.3112 0.056 Uiso calc R 1 1 . .
C C29 0.7942(12) 0.3096(8) 1.0448(7) 0.079(3) Uani d . 1 1 . .
H H29A 0.8915 0.3236 1.0906 0.118 Uiso calc R 1 1 . .
H H29B 0.7332 0.2456 1.0591 0.118 Uiso calc R 1 1 . .
H H29C 0.7395 0.3671 1.0554 0.118 Uiso calc R 1 1 . .
Hg Hg1 0.46076(3) 0.37308(2) 1.36711(2) 0.05369(14) Uani d . 1 1 . .
N N1 0.8781(6) 0.0882(4) 0.9074(4) 0.0395(12) Uani d . 1 1 . .
N N2 0.8021(6) 0.0210(4) 0.9694(4) 0.0413(12) Uani d . 1 1 . .
N N3 0.4828(6) 0.1989(5) 1.2933(4) 0.0456(13) Uani d . 1 1 . .
N N4 0.6559(7) 0.3609(5) 0.5146(4) 0.0479(14) Uani d . 1 1 . .
O O1 0.8918(5) -0.0737(3) 0.8499(3) 0.0389(10) Uani d . 1 1 . .
O O2 0.6302(6) -0.0988(4) 1.0899(4) 0.0494(11) Uani d . 1 1 . .
O O3 1.0028(5) 0.2354(3) 0.7935(3) 0.0443(10) Uani d . 1 1 . .
O O4 0.8205(10) 0.2989(5) 0.9445(5) 0.088(2) Uani d . 1 1 . .
H H4A 0.8378 0.2394 0.9294 0.133 Uiso calc R 1 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 C1 C2 . . 123.4(7) ?
N4 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 119.1(7) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C4 C3 C2 . . 117.6(6) ?
C4 C3 C6 . . 120.9(6) ?
C2 C3 C6 . . 121.5(6) ?
C3 C4 C5 . . 119.9(7) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
N4 C5 C4 . . 122.7(7) ?
N4 C5 H5 . . 118.6 ?
C4 C5 H5 . . 118.6 ?
O3 C6 C3 . . 111.5(5) ?
O3 C6 H6A . . 109.3 ?
C3 C6 H6A . . 109.3 ?
O3 C6 H6B . . 109.3 ?
C3 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
O3 C7 C8 . . 124.5(6) ?
O3 C7 C12 . . 116.1(6) ?
C8 C7 C12 . . 119.4(6) ?
C7 C8 C9 . . 120.6(7) ?
C7 C8 H8 . . 119.7 ?
C9 C8 H8 . . 119.7 ?
C10 C9 C8 . . 121.1(7) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C11 C10 C9 . . 117.9(7) ?
C11 C10 C13 . . 121.4(7) ?
C9 C10 C13 . . 120.7(7) ?
C10 C11 C12 . . 122.3(7) ?
C10 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C7 C12 C11 . . 118.7(6) ?
C7 C12 C14 . . 122.1(6) ?
C11 C12 C14 . . 119.2(6) ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 O1 . . 111.4(6) ?
N1 C14 C12 . . 131.5(6) ?
O1 C14 C12 . . 117.2(5) ?
N2 C15 O1 . . 112.1(5) ?
N2 C15 C16 . . 131.3(6) ?
O1 C15 C16 . . 116.6(5) ?
C21 C16 C17 . . 118.5(6) ?
C21 C16 C15 . . 122.5(6) ?
C17 C16 C15 . . 119.0(6) ?
C18 C17 C16 . . 122.4(7) ?
C18 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
C17 C18 C19 . . 118.1(7) ?
C17 C18 C22 . . 121.0(8) ?
C19 C18 C22 . . 120.8(7) ?
C18 C19 C20 . . 121.0(7) ?
C18 C19 H19 . . 119.5 ?
C20 C19 H19 . . 119.5 ?
C19 C20 C21 . . 120.2(7) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
O2 C21 C16 . . 117.2(6) ?
O2 C21 C20 . . 123.1(7) ?
C16 C21 C20 . . 119.7(6) ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O2 C23 C24 . . 109.1(5) ?
O2 C23 H23A . . 109.9 ?
C24 C23 H23A . . 109.9 ?
O2 C23 H23B . . 109.9 ?
C24 C23 H23B . . 109.9 ?
H23A C23 H23B . . 108.3 ?
C25 C24 C28 . . 118.2(6) ?
C25 C24 C23 . . 121.6(6) ?
C28 C24 C23 . . 120.3(6) ?
C24 C25 C26 . . 118.9(6) ?
C24 C25 H25 . . 120.5 ?
C26 C25 H25 . . 120.5 ?
N3 C26 C25 . . 123.1(7) ?
N3 C26 H26 . . 118.5 ?
C25 C26 H26 . . 118.5 ?
N3 C27 C28 . . 122.7(6) ?
N3 C27 H27 . . 118.7 ?
C28 C27 H27 . . 118.7 ?
C27 C28 C24 . . 119.9(7) ?
C27 C28 H28 . . 120.0 ?
C24 C28 H28 . . 120.0 ?
O4 C29 H29A . . 109.5 ?
O4 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
O4 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Cl2 Hg1 Cl1 . . 149.21(10) yes
Cl2 Hg1 N3 . . 97.36(15) yes
Cl1 Hg1 N3 . . 102.37(15) yes
Cl2 Hg1 N4 . 1_556 105.22(16) yes
Cl1 Hg1 N4 . 1_556 98.30(16) yes
N3 Hg1 N4 . 1_556 89.80(19) yes
C14 N1 N2 . . 107.5(5) ?
C14 N1 H4A . . 137.5 ?
N2 N1 H4A . . 113.1 ?
C15 N2 N1 . . 105.6(5) ?
C27 N3 C26 . . 117.2(6) ?
C27 N3 Hg1 . . 122.1(4) ?
C26 N3 Hg1 . . 120.7(5) ?
C5 N4 C1 . . 117.2(6) ?
C5 N4 Hg1 . 1_554 123.9(5) ?
C1 N4 Hg1 . 1_554 118.9(5) ?
C14 O1 C15 . . 103.5(5) ?
C21 O2 C23 . . 119.0(5) ?
C7 O3 C6 . . 119.0(5) ?
C29 O4 H4A . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 Hg1 . 2.352(2) yes
Cl2 Hg1 . 2.348(2) yes
C1 N4 . 1.330(9) ?
C1 C2 . 1.380(10) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.375(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.371(10) ?
C3 C6 . 1.506(10) ?
C4 C5 . 1.379(11) ?
C4 H4 . 0.9300 ?
C5 N4 . 1.327(9) ?
C5 H5 . 0.9300 ?
C6 O3 . 1.432(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O3 . 1.365(7) ?
C7 C8 . 1.376(9) ?
C7 C12 . 1.391(9) ?
C8 C9 . 1.386(10) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.379(11) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.373(10) ?
C10 C13 . 1.509(10) ?
C11 C12 . 1.398(9) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.459(9) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 N1 . 1.292(8) ?
C14 O1 . 1.354(7) ?
C15 N2 . 1.297(8) ?
C15 O1 . 1.362(7) ?
C15 C16 . 1.459(8) ?
C16 C21 . 1.383(9) ?
C16 C17 . 1.395(9) ?
C17 C18 . 1.379(10) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.380(11) ?
C18 C22 . 1.509(10) ?
C19 C20 . 1.381(10) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.399(9) ?
C20 H20 . 0.9300 ?
C21 O2 . 1.363(8) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O2 . 1.406(8) ?
C23 C24 . 1.492(9) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.370(10) ?
C24 C28 . 1.374(9) ?
C25 C26 . 1.383(10) ?
C25 H25 . 0.9300 ?
C26 N3 . 1.338(8) ?
C26 H26 . 0.9300 ?
C27 N3 . 1.337(9) ?
C27 C28 . 1.369(10) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 O4 . 1.360(10) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
Hg1 N3 . 2.416(6) yes
Hg1 N4 1_556 2.441(6) yes
N1 N2 . 1.395(7) ?
N4 Hg1 1_554 2.441(6) ?
O4 H4A . 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4A N1 . 0.82 2.05 2.862(8) 173.9
O4 H4A O3 . 0.82 2.45 2.856(7) 111.8
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 C1 C2 C3 . . . . 0.1(11) ?
C1 C2 C3 C4 . . . . -0.4(10) ?
C1 C2 C3 C6 . . . . -179.0(6) ?
C2 C3 C4 C5 . . . . 0.0(11) ?
C6 C3 C4 C5 . . . . 178.6(7) ?
C3 C4 C5 N4 . . . . 0.9(12) ?
C4 C3 C6 O3 . . . . 57.3(8) ?
C2 C3 C6 O3 . . . . -124.2(7) ?
O3 C7 C8 C9 . . . . -179.4(6) ?
C12 C7 C8 C9 . . . . 1.1(10) ?
C7 C8 C9 C10 . . . . -0.1(11) ?
C8 C9 C10 C11 . . . . -0.8(10) ?
C8 C9 C10 C13 . . . . 179.4(6) ?
C9 C10 C11 C12 . . . . 0.8(10) ?
C13 C10 C11 C12 . . . . -179.4(6) ?
O3 C7 C12 C11 . . . . 179.4(5) ?
C8 C7 C12 C11 . . . . -1.1(9) ?
O3 C7 C12 C14 . . . . -0.3(8) ?
C8 C7 C12 C14 . . . . 179.2(6) ?
C10 C11 C12 C7 . . . . 0.2(9) ?
C10 C11 C12 C14 . . . . 179.9(6) ?
C7 C12 C14 N1 . . . . -4.0(10) ?
C11 C12 C14 N1 . . . . 176.3(6) ?
C7 C12 C14 O1 . . . . 177.3(5) ?
C11 C12 C14 O1 . . . . -2.4(8) ?
N2 C15 C16 C21 . . . . 4.2(10) ?
O1 C15 C16 C21 . . . . -177.8(5) ?
N2 C15 C16 C17 . . . . -175.3(6) ?
O1 C15 C16 C17 . . . . 2.7(8) ?
C21 C16 C17 C18 . . . . 0.2(10) ?
C15 C16 C17 C18 . . . . 179.8(6) ?
C16 C17 C18 C19 . . . . -2.0(11) ?
C16 C17 C18 C22 . . . . -179.8(7) ?
C17 C18 C19 C20 . . . . 2.9(11) ?
C22 C18 C19 C20 . . . . -179.2(7) ?
C18 C19 C20 C21 . . . . -2.2(11) ?
C17 C16 C21 O2 . . . . -178.6(5) ?
C15 C16 C21 O2 . . . . 1.9(9) ?
C17 C16 C21 C20 . . . . 0.6(9) ?
C15 C16 C21 C20 . . . . -178.9(6) ?
C19 C20 C21 O2 . . . . 179.5(6) ?
C19 C20 C21 C16 . . . . 0.4(10) ?
O2 C23 C24 C25 . . . . -1.2(8) ?
O2 C23 C24 C28 . . . . 178.9(6) ?
C28 C24 C25 C26 . . . . 0.4(10) ?
C23 C24 C25 C26 . . . . -179.5(6) ?
C24 C25 C26 N3 . . . . -0.6(11) ?
N3 C27 C28 C24 . . . . -1.6(10) ?
C25 C24 C28 C27 . . . . 0.6(10) ?
C23 C24 C28 C27 . . . . -179.5(6) ?
O1 C14 N1 N2 . . . . -0.8(6) ?
C12 C14 N1 N2 . . . . -179.6(6) ?
O1 C14 N1 H4A . . . . -163.2 ?
C12 C14 N1 H4A . . . . 18.0 ?
O1 C15 N2 N1 . . . . 1.5(6) ?
C16 C15 N2 N1 . . . . 179.5(6) ?
C14 N1 N2 C15 . . . . -0.4(6) ?
H4A N1 N2 C15 . . . . 166.8 ?
C28 C27 N3 C26 . . . . 1.3(10) ?
C28 C27 N3 Hg1 . . . . -177.6(5) ?
C25 C26 N3 C27 . . . . -0.2(10) ?
C25 C26 N3 Hg1 . . . . 178.7(5) ?
Cl2 Hg1 N3 C27 . . . . -24.2(5) ?
Cl1 Hg1 N3 C27 . . . . 179.6(5) ?
N4 Hg1 N3 C27 1_556 . . . 81.1(5) ?
Cl2 Hg1 N3 C26 . . . . 156.9(5) ?
Cl1 Hg1 N3 C26 . . . . 0.7(5) ?
N4 Hg1 N3 C26 1_556 . . . -97.8(5) ?
C4 C5 N4 C1 . . . . -1.2(11) ?
C4 C5 N4 Hg1 . . . 1_554 178.3(6) ?
C2 C1 N4 C5 . . . . 0.8(11) ?
C2 C1 N4 Hg1 . . . 1_554 -178.7(6) ?
N1 C14 O1 C15 . . . . 1.6(6) ?
C12 C14 O1 C15 . . . . -179.4(5) ?
N2 C15 O1 C14 . . . . -1.9(6) ?
C16 C15 O1 C14 . . . . 179.8(5) ?
C16 C21 O2 C23 . . . . 176.5(6) ?
C20 C21 O2 C23 . . . . -2.7(9) ?
C24 C23 O2 C21 . . . . 177.1(5) ?
C8 C7 O3 C6 . . . . 11.1(9) ?
C12 C7 O3 C6 . . . . -169.4(5) ?
C3 C6 O3 C7 . . . . 76.3(7) ?
