#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018115.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_2018115
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 Br2 (C28 H24 N4 O3)] , C H4 O'
_chemical_formula_moiety         'C28 H24 Br2 Hg N4 O3, C H4 O'
_chemical_formula_sum            'C29 H28 Br2 Hg N4 O4'
_chemical_formula_weight         856.96
_chemical_name_systematic
;
catena-poly[[[dibromidomercury(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                95.747(2)
_cell_angle_beta                 99.101(2)
_cell_angle_gamma                98.902(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8247(12)
_cell_length_b                   12.9673(18)
_cell_length_c                   13.0197(18)
_cell_measurement_reflns_used    4801
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.056
_cell_measurement_theta_min      2.403
_cell_volume                     1441.5(3)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7538
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  0.4961
_exptl_absorpt_correction_T_min  0.1389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.725
_refine_diff_density_min         -3.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0848P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                4754
_reflns_number_total             5274
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           III
_cod_database_code               2018115
_cod_database_fobs_code          2018115
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
Br Br1 0.61390(9) 0.48874(6) 1.27101(5) 0.03088(19) Uani d . 1 1 . .
Br Br2 0.19318(9) 0.32231(6) 1.41557(6) 0.03231(19) Uani d . 1 1 . .
C C1 0.7988(8) 0.3911(5) 0.5109(5) 0.0251(15) Uani d . 1 1 . .
H H1 0.8237 0.4191 0.4498 0.030 Uiso calc R 1 1 . .
C C2 0.9202(8) 0.3855(5) 0.5910(5) 0.0236(14) Uani d . 1 1 . .
H H2 1.0254 0.4089 0.5847 0.028 Uiso calc R 1 1 . .
C C3 0.8845(8) 0.3451(5) 0.6802(5) 0.0182(13) Uani d . 1 1 . .
C C4 0.7297(8) 0.3125(5) 0.6856(5) 0.0257(15) Uani d . 1 1 . .
H H4 0.7020 0.2843 0.7460 0.031 Uiso calc R 1 1 . .
C C5 0.6145(8) 0.3211(5) 0.6023(5) 0.0263(15) Uani d . 1 1 . .
H H5 0.5083 0.2993 0.6071 0.032 Uiso calc R 1 1 . .
C C6 1.0121(8) 0.3385(5) 0.7714(5) 0.0217(14) Uani d . 1 1 . .
H H6A 1.1153 0.3602 0.7519 0.026 Uiso calc R 1 1 . .
H H6B 1.0036 0.3875 0.8328 0.026 Uiso calc R 1 1 . .
C C7 1.0503(7) 0.1601(5) 0.7363(5) 0.0187(13) Uani d . 1 1 . .
C C8 1.1326(8) 0.1814(5) 0.6571(5) 0.0214(13) Uani d . 1 1 . .
H H8 1.1594 0.2519 0.6435 0.026 Uiso calc R 1 1 . .
C C9 1.1770(8) 0.0997(6) 0.5968(5) 0.0238(14) Uani d . 1 1 . .
H H9 1.2334 0.1158 0.5424 0.029 Uiso calc R 1 1 . .
C C10 1.1410(8) -0.0035(5) 0.6143(5) 0.0236(14) Uani d . 1 1 . .
C C11 1.0602(8) -0.0249(5) 0.6948(5) 0.0222(14) Uani d . 1 1 . .
H H11 1.0353 -0.0956 0.7084 0.027 Uiso calc R 1 1 . .
C C12 1.0141(7) 0.0555(5) 0.7568(5) 0.0174(13) Uani d . 1 1 . .
C C13 1.1906(9) -0.0914(6) 0.5480(5) 0.0310(16) Uani d . 1 1 . .
H H13A 1.1759 -0.0784 0.4745 0.046 Uiso calc R 1 1 . .
H H13B 1.1272 -0.1589 0.5540 0.046 Uiso calc R 1 1 . .
H H13C 1.3008 -0.0935 0.5728 0.046 Uiso calc R 1 1 . .
C C14 0.9285(7) 0.0294(5) 0.8402(5) 0.0154(12) Uani d . 1 1 . .
C C15 0.8123(7) -0.0756(5) 0.9320(5) 0.0171(12) Uani d . 1 1 . .
C C16 0.7549(7) -0.1783(5) 0.9633(5) 0.0168(13) Uani d . 1 1 . .
C C17 0.7998(8) -0.2679(5) 0.9122(5) 0.0207(13) Uani d . 1 1 . .
H H17 0.8615 -0.2598 0.8591 0.025 Uiso calc R 1 1 . .
C C18 0.7538(8) -0.3678(5) 0.9398(5) 0.0232(14) Uani d . 1 1 . .
C C19 0.6653(8) -0.3766(5) 1.0173(5) 0.0245(15) Uani d . 1 1 . .
H H19 0.6350 -0.4443 1.0371 0.029 Uiso calc R 1 1 . .
C C20 0.6183(8) -0.2910(5) 1.0677(5) 0.0240(14) Uani d . 1 1 . .
H H20 0.5549 -0.3003 1.1198 0.029 Uiso calc R 1 1 . .
C C21 0.6657(7) -0.1901(5) 1.0408(5) 0.0190(13) Uani d . 1 1 . .
C C22 0.8045(10) -0.4619(5) 0.8859(6) 0.0332(17) Uani d . 1 1 . .
H H22A 0.8021 -0.4543 0.8115 0.050 Uiso calc R 1 1 . .
H H22B 0.7337 -0.5261 0.8923 0.050 Uiso calc R 1 1 . .
H H22C 0.9108 -0.4664 0.9188 0.050 Uiso calc R 1 1 . .
C C23 0.5319(7) -0.1107(5) 1.1651(5) 0.0188(13) Uani d . 1 1 . .
H H23A 0.5827 -0.1463 1.2215 0.023 Uiso calc R 1 1 . .
H H23B 0.4281 -0.1532 1.1356 0.023 Uiso calc R 1 1 . .
C C24 0.5150(7) -0.0023(5) 1.2083(5) 0.0194(13) Uani d . 1 1 . .
C C25 0.5905(8) 0.0879(5) 1.1772(5) 0.0216(13) Uani d . 1 1 . .
H H25 0.6549 0.0832 1.1256 0.026 Uiso calc R 1 1 . .
C C26 0.5710(8) 0.1842(5) 1.2219(5) 0.0236(14) Uani d . 1 1 . .
H H26 0.6238 0.2458 1.2005 0.028 Uiso calc R 1 1 . .
C C27 0.4076(8) 0.1086(5) 1.3251(5) 0.0213(13) Uani d . 1 1 . .
H H27 0.3429 0.1154 1.3763 0.026 Uiso calc R 1 1 . .
C C28 0.4232(8) 0.0091(5) 1.2846(5) 0.0220(14) Uani d . 1 1 . .
H H28 0.3715 -0.0512 1.3088 0.026 Uiso calc R 1 1 . .
C C29 0.7860(10) 0.3041(6) 1.0472(6) 0.0371(19) Uani d . 1 1 . .
H H29A 0.8834 0.3188 1.0983 0.056 Uiso calc R 1 1 . .
H H29B 0.7245 0.2373 1.0571 0.056 Uiso calc R 1 1 . .
H H29C 0.7263 0.3609 1.0576 0.056 Uiso calc R 1 1 . .
Hg Hg1 0.45331(3) 0.368829(18) 1.365854(17) 0.02196(12) Uani d . 1 1 . .
N N1 0.8778(6) 0.0868(4) 0.9089(4) 0.0182(11) Uani d . 1 1 . .
N N2 0.8016(6) 0.0181(4) 0.9699(4) 0.0185(11) Uani d . 1 1 . .
N N3 0.4796(6) 0.1952(4) 1.2951(4) 0.0191(11) Uani d . 1 1 . .
N N4 0.6492(6) 0.3594(4) 0.5151(4) 0.0215(11) Uani d . 1 1 . .
O O1 0.8910(5) -0.0755(3) 0.8503(3) 0.0184(9) Uani d . 1 1 . .
O O2 0.6245(6) -0.1009(3) 1.0854(3) 0.0229(10) Uani d . 1 1 . .
O O3 0.9998(5) 0.2333(3) 0.7987(3) 0.0196(9) Uani d . 1 1 . .
O O4 0.8198(7) 0.2975(4) 0.9458(4) 0.0361(13) Uani d . 1 1 . .
H H4A 0.8495 0.2401 0.9314 0.054 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'
Br Br -0.2901 2.4595 '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 . . 123.5(6) ?
N4 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 118.5(7) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C2 C3 C4 . . 118.4(6) ?
C2 C3 C6 . . 121.0(6) ?
C4 C3 C6 . . 120.6(6) ?
C3 C4 C5 . . 119.8(6) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
N4 C5 C4 . . 121.8(7) ?
N4 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
O3 C6 C3 . . 110.8(5) ?
O3 C6 H6A . . 109.5 ?
C3 C6 H6A . . 109.5 ?
O3 C6 H6B . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 108.1 ?
O3 C7 C8 . . 125.1(6) ?
O3 C7 C12 . . 115.8(6) ?
C8 C7 C12 . . 119.1(6) ?
C7 C8 C9 . . 120.3(6) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C10 C9 C8 . . 121.7(6) ?
C10 C9 H9 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
C9 C10 C11 . . 118.2(6) ?
C9 C10 C13 . . 120.9(6) ?
C11 C10 C13 . . 120.9(6) ?
C10 C11 C12 . . 121.5(6) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C11 C12 C7 . . 119.3(6) ?
C11 C12 C14 . . 119.7(6) ?
C7 C12 C14 . . 121.0(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 . . 111.0(5) ?
N1 C14 C12 . . 132.2(6) ?
O1 C14 C12 . . 116.8(5) ?
N2 C15 O1 . . 112.1(5) ?
N2 C15 C16 . . 130.6(6) ?
O1 C15 C16 . . 117.3(5) ?
C21 C16 C17 . . 119.8(6) ?
C21 C16 C15 . . 123.3(6) ?
C17 C16 C15 . . 116.9(6) ?
C18 C17 C16 . . 120.3(6) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 118.3(6) ?
C19 C18 C22 . . 122.1(6) ?
C17 C18 C22 . . 119.6(7) ?
C18 C19 C20 . . 122.7(6) ?
C18 C19 H19 . . 118.6 ?
C20 C19 H19 . . 118.6 ?
C19 C20 C21 . . 119.1(7) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
O2 C21 C16 . . 116.7(6) ?
O2 C21 C20 . . 123.6(6) ?
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 . . 108.0(5) ?
O2 C23 H23A . . 110.1 ?
C24 C23 H23A . . 110.1 ?
O2 C23 H23B . . 110.1 ?
C24 C23 H23B . . 110.1 ?
H23A C23 H23B . . 108.4 ?
C25 C24 C28 . . 118.1(6) ?
C25 C24 C23 . . 122.8(6) ?
C28 C24 C23 . . 119.1(6) ?
C26 C25 C24 . . 119.1(6) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
N3 C26 C25 . . 122.7(6) ?
N3 C26 H26 . . 118.6 ?
C25 C26 H26 . . 118.6 ?
N3 C27 C28 . . 122.4(6) ?
N3 C27 H27 . . 118.8 ?
C28 C27 H27 . . 118.8 ?
C27 C28 C24 . . 119.5(6) ?
C27 C28 H28 . . 120.2 ?
C24 C28 H28 . . 120.2 ?
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 ?
N3 Hg1 N4 . 1_556 89.01(17) yes
N3 Hg1 Br2 . . 97.87(14) yes
N4 Hg1 Br2 1_556 . 108.12(13) yes
N3 Hg1 Br1 . . 104.29(13) yes
N4 Hg1 Br1 1_556 . 99.03(13) yes
Br2 Hg1 Br1 . . 145.07(3) yes
C14 N1 N2 . . 107.2(5) ?
C14 N1 H4A . . 135.7 ?
N2 N1 H4A . . 116.0 ?
C15 N2 N1 . . 106.0(5) ?
C27 N3 C26 . . 118.1(5) ?
C27 N3 Hg1 . . 122.5(4) ?
C26 N3 Hg1 . . 119.4(4) ?
C1 N4 C5 . . 118.0(6) ?
C1 N4 Hg1 . 1_554 119.2(4) ?
C5 N4 Hg1 . 1_554 122.8(5) ?
C15 O1 C14 . . 103.7(5) ?
C21 O2 C23 . . 118.0(5) ?
C7 O3 C6 . . 118.1(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
Br1 Hg1 . 2.4914(7) yes
Br2 Hg1 . 2.4844(8) yes
C1 N4 . 1.332(9) ?
C1 C2 . 1.388(10) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.381(9) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.382(10) ?
C3 C6 . 1.520(9) ?
C4 C5 . 1.390(10) ?
C4 H4 . 0.9500 ?
C5 N4 . 1.343(9) ?
C5 H5 . 0.9500 ?
C6 O3 . 1.436(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O3 . 1.359(7) ?
C7 C8 . 1.378(9) ?
C7 C12 . 1.407(9) ?
C8 C9 . 1.396(9) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.378(10) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(10) ?
C10 C13 . 1.521(9) ?
C11 C12 . 1.403(8) ?
C11 H11 . 0.9500 ?
C12 C14 . 1.456(9) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 N1 . 1.284(8) ?
C14 O1 . 1.374(7) ?
C15 N2 . 1.288(8) ?
C15 O1 . 1.359(8) ?
C15 C16 . 1.470(9) ?
C16 C21 . 1.381(9) ?
C16 C17 . 1.422(8) ?
C17 C18 . 1.396(9) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.374(10) ?
C18 C22 . 1.510(9) ?
C19 C20 . 1.385(9) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.406(9) ?
C20 H20 . 0.9500 ?
C21 O2 . 1.367(7) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 O2 . 1.423(7) ?
C23 C24 . 1.499(8) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.384(9) ?
C24 C28 . 1.388(9) ?
C25 C26 . 1.371(9) ?
C25 H25 . 0.9500 ?
C26 N3 . 1.352(8) ?
C26 H26 . 0.9500 ?
C27 N3 . 1.328(9) ?
C27 C28 . 1.380(9) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 O4 . 1.397(8) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
Hg1 N3 . 2.405(5) yes
Hg1 N4 1_556 2.415(5) yes
N1 N2 . 1.415(7) ?
N4 Hg1 1_554 2.415(5) ?
O4 H4A . 0.8400 ?
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 . 0.84 2.04 2.865(7) 167.1
O4 H4A O3 . 0.84 2.34 2.818(6) 116.4
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 . . . . -0.2(10) ?
C1 C2 C3 C4 . . . . -0.2(9) ?
C1 C2 C3 C6 . . . . -179.0(6) ?
C2 C3 C4 C5 . . . . -0.1(9) ?
C6 C3 C4 C5 . . . . 178.7(6) ?
C3 C4 C5 N4 . . . . 0.8(10) ?
C2 C3 C6 O3 . . . . -126.2(6) ?
C4 C3 C6 O3 . . . . 55.0(8) ?
O3 C7 C8 C9 . . . . -179.1(6) ?
C12 C7 C8 C9 . . . . 1.1(9) ?
C7 C8 C9 C10 . . . . -0.2(10) ?
C8 C9 C10 C11 . . . . -0.7(10) ?
C8 C9 C10 C13 . . . . -179.8(6) ?
C9 C10 C11 C12 . . . . 0.7(9) ?
C13 C10 C11 C12 . . . . 179.8(6) ?
C10 C11 C12 C7 . . . . 0.3(9) ?
C10 C11 C12 C14 . . . . 179.6(6) ?
O3 C7 C12 C11 . . . . 179.1(5) ?
C8 C7 C12 C11 . . . . -1.2(9) ?
O3 C7 C12 C14 . . . . -0.3(8) ?
C8 C7 C12 C14 . . . . 179.5(5) ?
C11 C12 C14 N1 . . . . 177.6(6) ?
C7 C12 C14 N1 . . . . -3.1(10) ?
C11 C12 C14 O1 . . . . -2.9(8) ?
C7 C12 C14 O1 . . . . 176.4(5) ?
N2 C15 C16 C21 . . . . 4.2(10) ?
O1 C15 C16 C21 . . . . -176.2(5) ?
N2 C15 C16 C17 . . . . -173.6(6) ?
O1 C15 C16 C17 . . . . 6.1(8) ?
C21 C16 C17 C18 . . . . 0.2(9) ?
C15 C16 C17 C18 . . . . 178.1(5) ?
C16 C17 C18 C19 . . . . -0.3(9) ?
C16 C17 C18 C22 . . . . -179.1(6) ?
C17 C18 C19 C20 . . . . 0.9(10) ?
C22 C18 C19 C20 . . . . 179.8(6) ?
C18 C19 C20 C21 . . . . -1.5(10) ?
C17 C16 C21 O2 . . . . -179.0(5) ?
C15 C16 C21 O2 . . . . 3.3(9) ?
C17 C16 C21 C20 . . . . -0.8(9) ?
C15 C16 C21 C20 . . . . -178.5(5) ?
C19 C20 C21 O2 . . . . 179.5(6) ?
C19 C20 C21 C16 . . . . 1.5(9) ?
O2 C23 C24 C25 . . . . -4.5(8) ?
O2 C23 C24 C28 . . . . 177.2(5) ?
C28 C24 C25 C26 . . . . -0.5(9) ?
C23 C24 C25 C26 . . . . -178.9(6) ?
C24 C25 C26 N3 . . . . -0.5(10) ?
N3 C27 C28 C24 . . . . -1.2(9) ?
C25 C24 C28 C27 . . . . 1.3(9) ?
C23 C24 C28 C27 . . . . 179.7(6) ?
O1 C14 N1 N2 . . . . 0.2(6) ?
C12 C14 N1 N2 . . . . 179.7(6) ?
O1 C14 N1 H4A . . . . -166.9 ?
C12 C14 N1 H4A . . . . 12.6 ?
O1 C15 N2 N1 . . . . 0.4(6) ?
C16 C15 N2 N1 . . . . -179.9(6) ?
C14 N1 N2 C15 . . . . -0.4(6) ?
H4A N1 N2 C15 . . . . 169.7 ?
C28 C27 N3 C26 . . . . 0.2(9) ?
C28 C27 N3 Hg1 . . . . -179.8(5) ?
C25 C26 N3 C27 . . . . 0.6(9) ?
C25 C26 N3 Hg1 . . . . -179.3(5) ?
N4 Hg1 N3 C27 1_556 . . . 82.2(5) ?
Br2 Hg1 N3 C27 . . . . -26.0(5) ?
Br1 Hg1 N3 C27 . . . . -178.7(4) ?
N4 Hg1 N3 C26 1_556 . . . -97.8(5) ?
Br2 Hg1 N3 C26 . . . . 154.0(4) ?
Br1 Hg1 N3 C26 . . . . 1.3(5) ?
C2 C1 N4 C5 . . . . 0.8(9) ?
C2 C1 N4 Hg1 . . . 1_554 -177.7(5) ?
C4 C5 N4 C1 . . . . -1.1(10) ?
C4 C5 N4 Hg1 . . . 1_554 177.4(5) ?
N2 C15 O1 C14 . . . . -0.3(6) ?
C16 C15 O1 C14 . . . . 179.9(5) ?
N1 C14 O1 C15 . . . . 0.1(6) ?
C12 C14 O1 C15 . . . . -179.5(5) ?
C16 C21 O2 C23 . . . . 179.7(5) ?
C20 C21 O2 C23 . . . . 1.6(8) ?
C24 C23 O2 C21 . . . . 174.8(5) ?
C8 C7 O3 C6 . . . . 9.6(9) ?
C12 C7 O3 C6 . . . . -170.6(5) ?
C3 C6 O3 C7 . . . . 76.8(7) ?
