#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018116.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_2018116
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 I2 (C28 H24 N4 O3)] , C H4 O'
_chemical_formula_moiety         'C28 H24 Hg I2 N4 O3, C H4 O'
_chemical_formula_sum            'C29 H28 Hg I2 N4 O4'
_chemical_formula_weight         950.94
_chemical_name_systematic
;
catena-poly[[[diiodidomercury(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                95.975(4)
_cell_angle_beta                 99.503(4)
_cell_angle_gamma                97.271(4)
_cell_formula_units_Z            2
_cell_length_a                   9.046(3)
_cell_length_b                   13.153(4)
_cell_length_c                   13.213(4)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.131
_cell_measurement_theta_min      2.365
_cell_volume                     1525.5(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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    0.0762
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8032
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    7.109
_exptl_absorpt_correction_T_max  0.7641
_exptl_absorpt_correction_T_min  0.3168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0464
_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)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4328
_reflns_number_total             5543
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1525.4(7)
_cod_database_code               2018116
_cod_database_fobs_code          2018116
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
I I1 0.61915(7) 0.49150(5) 1.26739(4) 0.0630(2) Uani d . 1 1 . .
I I2 0.18974(7) 0.32120(5) 1.41435(5) 0.0632(2) Uani d . 1 1 . .
C C1 0.7947(10) 0.3845(6) 0.5172(6) 0.051(2) Uani d . 1 1 . .
H H1 0.8208 0.4133 0.4601 0.061 Uiso calc R 1 1 . .
C C2 0.9079(9) 0.3810(6) 0.5982(6) 0.047(2) Uani d . 1 1 . .
H H2 1.0067 0.4093 0.5961 0.056 Uiso calc R 1 1 . .
C C3 0.8762(9) 0.3354(5) 0.6838(5) 0.0365(17) Uani d . 1 1 . .
C C4 0.7253(10) 0.2986(7) 0.6803(6) 0.054(2) Uani d . 1 1 . .
H H4 0.6966 0.2674 0.7354 0.064 Uiso calc R 1 1 . .
C C5 0.6173(10) 0.3071(7) 0.5973(7) 0.057(2) Uani d . 1 1 . .
H H5 0.5168 0.2822 0.5985 0.068 Uiso calc R 1 1 . .
C C6 0.9958(9) 0.3286(5) 0.7746(6) 0.0411(18) Uani d . 1 1 . .
H H6A 1.0948 0.3502 0.7584 0.049 Uiso calc R 1 1 . .
H H6B 0.9829 0.3751 0.8334 0.049 Uiso calc R 1 1 . .
C C7 1.0385(8) 0.1541(6) 0.7407(5) 0.0376(17) Uani d . 1 1 . .
C C8 1.1214(9) 0.1734(6) 0.6628(6) 0.048(2) Uani d . 1 1 . .
H H8 1.1465 0.2410 0.6497 0.058 Uiso calc R 1 1 . .
C C9 1.1663(9) 0.0935(7) 0.6051(6) 0.048(2) Uani d . 1 1 . .
H H9 1.2195 0.1085 0.5526 0.058 Uiso calc R 1 1 . .
C C10 1.1349(9) -0.0082(6) 0.6225(6) 0.0457(19) Uani d . 1 1 . .
C C11 1.0557(8) -0.0266(6) 0.6999(6) 0.0422(18) Uani d . 1 1 . .
H H11 1.0330 -0.0946 0.7124 0.051 Uiso calc R 1 1 . .
C C12 1.0066(8) 0.0514(6) 0.7619(5) 0.0346(16) Uani d . 1 1 . .
C C13 1.1848(9) -0.0928(7) 0.5577(7) 0.058(2) Uani d . 1 1 . .
H H13A 1.2070 -0.0685 0.4950 0.087 Uiso calc R 1 1 . .
H H13B 1.1056 -0.1509 0.5411 0.087 Uiso calc R 1 1 . .
H H13C 1.2741 -0.1132 0.5953 0.087 Uiso calc R 1 1 . .
C C14 0.9234(8) 0.0248(6) 0.8431(5) 0.0365(17) Uani d . 1 1 . .
C C15 0.8129(8) -0.0765(6) 0.9323(5) 0.0373(17) Uani d . 1 1 . .
C C16 0.7627(8) -0.1785(5) 0.9614(6) 0.0367(17) Uani d . 1 1 . .
C C17 0.8060(9) -0.2658(6) 0.9131(6) 0.0404(18) Uani d . 1 1 . .
H H17 0.8660 -0.2580 0.8629 0.048 Uiso calc R 1 1 . .
C C18 0.7629(10) -0.3645(6) 0.9369(6) 0.051(2) Uani d . 1 1 . .
C C19 0.6741(10) -0.3730(6) 1.0119(6) 0.052(2) Uani d . 1 1 . .
H H19 0.6445 -0.4379 1.0300 0.062 Uiso calc R 1 1 . .
C C20 0.6276(10) -0.2873(6) 1.0611(6) 0.047(2) Uani d . 1 1 . .
H H20 0.5660 -0.2959 1.1103 0.056 Uiso calc R 1 1 . .
C C21 0.6720(8) -0.1892(6) 1.0376(5) 0.0382(17) Uani d . 1 1 . .
C C22 0.8147(11) -0.4571(6) 0.8852(7) 0.064(3) Uani d . 1 1 . .
H H22A 0.8127 -0.4502 0.8133 0.097 Uiso calc R 1 1 . .
H H22B 0.7486 -0.5184 0.8913 0.097 Uiso calc R 1 1 . .
H H22C 0.9162 -0.4620 0.9177 0.097 Uiso calc R 1 1 . .
C C23 0.5409(9) -0.1098(6) 1.1592(6) 0.0452(19) Uani d . 1 1 . .
H H23A 0.5893 -0.1449 1.2137 0.054 Uiso calc R 1 1 . .
H H23B 0.4428 -0.1498 1.1296 0.054 Uiso calc R 1 1 . .
C C24 0.5211(8) -0.0040(6) 1.2025(5) 0.0379(17) Uani d . 1 1 . .
C C25 0.5888(8) 0.0846(6) 1.1707(6) 0.0420(19) Uani d . 1 1 . .
H H25 0.6470 0.0803 1.1191 0.050 Uiso calc R 1 1 . .
C C26 0.5680(9) 0.1800(6) 1.2176(6) 0.050(2) Uani d . 1 1 . .
H H26 0.6147 0.2392 1.1964 0.059 Uiso calc R 1 1 . .
C C27 0.4177(9) 0.1065(7) 1.3184(6) 0.048(2) Uani d . 1 1 . .
H H27 0.3562 0.1137 1.3679 0.057 Uiso calc R 1 1 . .
C C28 0.4329(9) 0.0080(6) 1.2783(6) 0.045(2) Uani d . 1 1 . .
H H28 0.3849 -0.0494 1.3017 0.054 Uiso calc R 1 1 . .
C C29 0.7829(13) 0.3011(9) 1.0450(8) 0.085(3) Uani d . 1 1 . .
H H29A 0.8807 0.3149 1.0892 0.127 Uiso calc R 1 1 . .
H H29B 0.7276 0.2389 1.0600 0.127 Uiso calc R 1 1 . .
H H29C 0.7281 0.3577 1.0570 0.127 Uiso calc R 1 1 . .
Hg Hg1 0.46045(4) 0.36330(2) 1.36488(2) 0.04805(13) Uani d . 1 1 . .
N N1 0.8711(7) 0.0824(5) 0.9092(4) 0.0398(15) Uani d . 1 1 . .
N N2 0.7993(7) 0.0144(4) 0.9691(5) 0.0399(15) Uani d . 1 1 . .
N N3 0.4857(8) 0.1912(5) 1.2903(5) 0.0458(16) Uani d . 1 1 . .
N N4 0.6496(7) 0.3496(5) 0.5145(5) 0.0419(15) Uani d . 1 1 . .
O O1 0.8913(5) -0.0780(4) 0.8520(4) 0.0383(12) Uani d . 1 1 . .
O O2 0.6315(6) -0.1014(4) 1.0818(4) 0.0497(14) Uani d . 1 1 . .
O O3 0.9883(6) 0.2256(4) 0.8012(4) 0.0418(12) Uani d . 1 1 . .
O O4 0.8009(10) 0.2893(5) 0.9428(5) 0.083(2) Uani d . 1 1 . .
H H4A 0.8363 0.2359 0.9303 0.124 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 C1 C2 . . 124.4(7) ?
N4 C1 H1 . . 117.8 ?
C2 C1 H1 . . 117.8 ?
C1 C2 C3 . . 120.2(7) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C4 C3 C2 . . 115.1(7) ?
C4 C3 C6 . . 122.2(6) ?
C2 C3 C6 . . 122.6(7) ?
C5 C4 C3 . . 121.3(7) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
N4 C5 C4 . . 123.0(8) ?
N4 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
O3 C6 C3 . . 111.3(6) ?
O3 C6 H6A . . 109.4 ?
C3 C6 H6A . . 109.4 ?
O3 C6 H6B . . 109.4 ?
C3 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
O3 C7 C8 . . 125.8(7) ?
O3 C7 C12 . . 115.5(6) ?
C8 C7 C12 . . 118.7(7) ?
C9 C8 C7 . . 120.7(8) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 122.2(7) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C11 C10 C9 . . 116.9(7) ?
C11 C10 C13 . . 122.6(8) ?
C9 C10 C13 . . 120.5(8) ?
C10 C11 C12 . . 123.8(7) ?
C10 C11 H11 . . 118.1 ?
C12 C11 H11 . . 118.1 ?
C11 C12 C7 . . 117.7(7) ?
C11 C12 C14 . . 120.1(7) ?
C7 C12 C14 . . 122.2(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 . . 112.5(6) ?
N1 C14 C12 . . 130.7(7) ?
O1 C14 C12 . . 116.8(6) ?
N2 C15 O1 . . 113.0(6) ?
N2 C15 C16 . . 131.9(7) ?
O1 C15 C16 . . 115.2(6) ?
C17 C16 C21 . . 119.4(7) ?
C17 C16 C15 . . 119.4(7) ?
C21 C16 C15 . . 121.3(7) ?
C16 C17 C18 . . 122.4(7) ?
C16 C17 H17 . . 118.8 ?
C18 C17 H17 . . 118.8 ?
C19 C18 C17 . . 117.2(8) ?
C19 C18 C22 . . 121.7(8) ?
C17 C18 C22 . . 121.2(8) ?
C18 C19 C20 . . 121.9(7) ?
C18 C19 H19 . . 119.1 ?
C20 C19 H19 . . 119.1 ?
C21 C20 C19 . . 120.6(8) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
O2 C21 C20 . . 124.4(7) ?
O2 C21 C16 . . 117.0(6) ?
C20 C21 C16 . . 118.5(7) ?
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 . . 109.0(6) ?
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 . . 117.6(7) ?
C25 C24 C23 . . 122.5(7) ?
C28 C24 C23 . . 119.9(7) ?
C24 C25 C26 . . 118.7(7) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
N3 C26 C25 . . 123.6(7) ?
N3 C26 H26 . . 118.2 ?
C25 C26 H26 . . 118.2 ?
N3 C27 C28 . . 123.5(7) ?
N3 C27 H27 . . 118.3 ?
C28 C27 H27 . . 118.3 ?
C27 C28 C24 . . 119.0(7) ?
C27 C28 H28 . . 120.5 ?
C24 C28 H28 . . 120.5 ?
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 90.0(2) yes
N3 Hg1 I2 . . 98.62(15) yes
N4 Hg1 I2 1_556 . 108.08(14) yes
N3 Hg1 I1 . . 105.39(14) yes
N4 Hg1 I1 1_556 . 100.77(14) yes
I2 Hg1 I1 . . 142.20(3) yes
C14 N1 N2 . . 106.0(6) ?
C14 N1 H4A . . 136.4 ?
N2 N1 H4A . . 116.5 ?
C15 N2 N1 . . 106.2(6) ?
C26 N3 C27 . . 117.6(7) ?
C26 N3 Hg1 . . 119.7(5) ?
C27 N3 Hg1 . . 122.6(5) ?
C1 N4 C5 . . 115.9(7) ?
C1 N4 Hg1 . 1_554 120.4(5) ?
C5 N4 Hg1 . 1_554 123.7(5) ?
C14 O1 C15 . . 102.3(5) ?
C21 O2 C23 . . 118.2(6) ?
C7 O3 C6 . . 118.6(6) ?
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
I1 Hg1 . 2.6482(7) yes
I2 Hg1 . 2.6440(9) yes
C1 N4 . 1.328(10) ?
C1 C2 . 1.362(11) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.388(10) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(11) ?
C3 C6 . 1.495(10) ?
C4 C5 . 1.367(12) ?
C4 H4 . 0.9300 ?
C5 N4 . 1.337(10) ?
C5 H5 . 0.9300 ?
C6 O3 . 1.431(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O3 . 1.343(8) ?
C7 C8 . 1.395(10) ?
C7 C12 . 1.411(10) ?
C8 C9 . 1.376(11) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.384(11) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.367(10) ?
C10 C13 . 1.493(10) ?
C11 C12 . 1.407(10) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.456(9) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 N1 . 1.285(9) ?
C14 O1 . 1.368(8) ?
C15 N2 . 1.272(9) ?
C15 O1 . 1.370(8) ?
C15 C16 . 1.472(10) ?
C16 C17 . 1.387(10) ?
C16 C21 . 1.406(10) ?
C17 C18 . 1.390(10) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.379(11) ?
C18 C22 . 1.500(11) ?
C19 C20 . 1.389(11) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.385(10) ?
C20 H20 . 0.9300 ?
C21 O2 . 1.358(9) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O2 . 1.417(8) ?
C23 C24 . 1.492(10) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.384(10) ?
C24 C28 . 1.388(10) ?
C25 C26 . 1.389(10) ?
C25 H25 . 0.9300 ?
C26 N3 . 1.317(9) ?
C26 H26 . 0.9300 ?
C27 N3 . 1.321(10) ?
C27 C28 . 1.380(11) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 O4 . 1.383(10) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
Hg1 N3 . 2.427(6) yes
Hg1 N4 1_556 2.429(6) yes
N1 N2 . 1.421(8) ?
N4 Hg1 1_554 2.429(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 2.08 2.878(9) 164.3
O4 H4A O3 . 0.82 2.36 2.855(8) 119.1
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 . . . . 2.4(13) ?
C1 C2 C3 C4 . . . . -1.8(12) ?
C1 C2 C3 C6 . . . . 179.5(7) ?
C2 C3 C4 C5 . . . . 0.2(12) ?
C6 C3 C4 C5 . . . . 178.9(8) ?
C3 C4 C5 N4 . . . . 1.0(14) ?
C4 C3 C6 O3 . . . . 51.6(10) ?
C2 C3 C6 O3 . . . . -129.8(7) ?
O3 C7 C8 C9 . . . . -179.6(7) ?
C12 C7 C8 C9 . . . . 2.4(12) ?
C7 C8 C9 C10 . . . . -1.4(13) ?
C8 C9 C10 C11 . . . . 0.4(12) ?
C8 C9 C10 C13 . . . . 179.7(8) ?
C9 C10 C11 C12 . . . . -0.4(11) ?
C13 C10 C11 C12 . . . . -179.7(7) ?
C10 C11 C12 C7 . . . . 1.5(11) ?
C10 C11 C12 C14 . . . . -179.7(7) ?
O3 C7 C12 C11 . . . . 179.4(6) ?
C8 C7 C12 C11 . . . . -2.4(10) ?
O3 C7 C12 C14 . . . . 0.6(10) ?
C8 C7 C12 C14 . . . . 178.8(7) ?
C11 C12 C14 N1 . . . . 178.4(7) ?
C7 C12 C14 N1 . . . . -2.8(12) ?
C11 C12 C14 O1 . . . . -2.7(10) ?
C7 C12 C14 O1 . . . . 176.0(6) ?
N2 C15 C16 C17 . . . . -174.0(8) ?
O1 C15 C16 C17 . . . . 4.7(10) ?
N2 C15 C16 C21 . . . . 5.8(13) ?
O1 C15 C16 C21 . . . . -175.4(6) ?
C21 C16 C17 C18 . . . . 0.0(11) ?
C15 C16 C17 C18 . . . . 179.9(7) ?
C16 C17 C18 C19 . . . . -0.1(12) ?
C16 C17 C18 C22 . . . . -178.4(8) ?
C17 C18 C19 C20 . . . . 0.7(13) ?
C22 C18 C19 C20 . . . . 179.1(8) ?
C18 C19 C20 C21 . . . . -1.3(13) ?
C19 C20 C21 O2 . . . . 179.9(7) ?
C19 C20 C21 C16 . . . . 1.2(12) ?
C17 C16 C21 O2 . . . . -179.3(7) ?
C15 C16 C21 O2 . . . . 0.8(10) ?
C17 C16 C21 C20 . . . . -0.6(11) ?
C15 C16 C21 C20 . . . . 179.6(7) ?
O2 C23 C24 C25 . . . . -2.1(10) ?
O2 C23 C24 C28 . . . . 178.4(7) ?
C28 C24 C25 C26 . . . . 1.4(11) ?
C23 C24 C25 C26 . . . . -178.0(7) ?
C24 C25 C26 N3 . . . . -0.7(13) ?
N3 C27 C28 C24 . . . . -1.6(13) ?
C25 C24 C28 C27 . . . . -0.4(11) ?
C23 C24 C28 C27 . . . . 179.1(7) ?
O1 C14 N1 N2 . . . . 0.8(8) ?
C12 C14 N1 N2 . . . . 179.7(7) ?
O1 C14 N1 H4A . . . . -166.5 ?
C12 C14 N1 H4A . . . . 12.4 ?
O1 C15 N2 N1 . . . . 1.0(8) ?
C16 C15 N2 N1 . . . . 179.8(7) ?
C14 N1 N2 C15 . . . . -1.1(8) ?
H4A N1 N2 C15 . . . . 169.1 ?
C25 C26 N3 C27 . . . . -1.2(13) ?
C25 C26 N3 Hg1 . . . . 179.9(6) ?
C28 C27 N3 C26 . . . . 2.4(13) ?
C28 C27 N3 Hg1 . . . . -178.7(6) ?
N4 Hg1 N3 C26 1_556 . . . -100.6(7) ?
I2 Hg1 N3 C26 . . . . 151.1(6) ?
I1 Hg1 N3 C26 . . . . 0.6(7) ?
N4 Hg1 N3 C27 1_556 . . . 80.6(7) ?
I2 Hg1 N3 C27 . . . . -27.7(7) ?
I1 Hg1 N3 C27 . . . . -178.2(6) ?
C2 C1 N4 C5 . . . . -1.2(12) ?
C2 C1 N4 Hg1 . . . 1_554 179.3(6) ?
C4 C5 N4 C1 . . . . -0.5(13) ?
C4 C5 N4 Hg1 . . . 1_554 179.0(7) ?
N1 C14 O1 C15 . . . . -0.2(8) ?
C12 C14 O1 C15 . . . . -179.3(6) ?
N2 C15 O1 C14 . . . . -0.5(8) ?
C16 C15 O1 C14 . . . . -179.5(6) ?
C20 C21 O2 C23 . . . . 1.7(11) ?
C16 C21 O2 C23 . . . . -179.6(6) ?
C24 C23 O2 C21 . . . . 175.4(6) ?
C8 C7 O3 C6 . . . . 11.3(11) ?
C12 C7 O3 C6 . . . . -170.6(6) ?
C3 C6 O3 C7 . . . . 74.6(8) ?
