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#$Date: 2025-07-06 17:55:56 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250479.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_7250479
loop_
_publ_author_name
'Bahrani-Pour, Maryam'
'Beheshti, Azizolla'
'Sedaghat, Tahereh'
'Samiee, Sepideh'
'Soleymani-babadi, Susan'
'Shakeri, Fatemeh'
'Janczak, Jan'
'Parisi, Emmanuele'
_publ_section_title
;
 Effect of anion variation on the iodine adsorption capacity of new
 silver(i)-dithione coordination polymers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4102
_journal_page_last               4115
_journal_paper_doi               10.1039/D5CE00275C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C16 H18 Ag N4 S2, Cl O4, C2 H3 N'
_chemical_formula_sum            'C18 H21 Ag Cl N5 O4 S2'
_chemical_formula_weight         578.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.097(7)
_cell_angle_beta                 106.306(8)
_cell_angle_gamma                92.910(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7317(8)
_cell_length_b                   9.0556(8)
_cell_length_c                   14.9153(13)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7770
_cell_measurement_theta_min      2.9260
_cell_volume                     1108.14(18)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0486
_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)+(0.0413P)²+0.1821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3061
_reflns_number_total             5280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           MB115_RT
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_database_code               7250479
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.922
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ag Ag 0.24666(4) -0.00461(3) 0.50316(2) 0.07797(15) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.4532(4) 0.5743(2) 0.0413(7) Uani 1 1 d . . . . .
C2 C 0.2655(4) 0.5942(4) 0.5952(2) 0.0474(8) Uani 1 1 d . . . . .
H2 H 0.278767 0.657659 0.653636 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3300(4) 0.6405(4) 0.5292(2) 0.0486(8) Uani 1 1 d . . . . .
H3 H 0.386402 0.735791 0.543853 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3135(3) 0.5500(4) 0.4426(2) 0.0425(7) Uani 1 1 d . . . . .
C5 C 0.2271(4) 0.4096(4) 0.4219(2) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.212800 0.346547 0.363126 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1625(4) 0.3628(4) 0.4873(2) 0.0477(8) Uani 1 1 d . . . . .
H6 H 0.105165 0.267885 0.472413 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1136(3) 0.4009(4) 0.6473(2) 0.0491(8) Uani 1 1 d . . . . .
H71 H 0.081265 0.486700 0.683896 0.059 Uiso 1 1 calc R U . . .
H72 H 0.019024 0.329945 0.615067 0.059 Uiso 1 1 calc R U . . .
N1 N 0.2312(3) 0.3287(3) 0.71213(16) 0.0397(6) Uani 1 1 d . . . . .
C8 C 0.2407(3) 0.1799(3) 0.70499(19) 0.0379(7) Uani 1 1 d . . . . .
S1 S 0.11475(10) 0.03820(10) 0.62355(6) 0.0586(2) Uani 1 1 d . . . . .
N2 N 0.3666(3) 0.1641(3) 0.77728(16) 0.0429(6) Uani 1 1 d . . . . .
C9 C 0.4380(4) 0.3030(4) 0.8276(2) 0.0485(8) Uani 1 1 d . . . . .
H9 H 0.528851 0.322775 0.880215 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3542(4) 0.4044(4) 0.7877(2) 0.0510(8) Uani 1 1 d . . . . .
H10 H 0.375249 0.508557 0.807522 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4178(4) 0.0191(4) 0.7975(2) 0.0617(9) Uani 1 1 d . . . . .
H111 H 0.325834 -0.047566 0.793207 0.093 Uiso 1 1 calc R U . . .
H112 H 0.491163 0.034164 0.860573 0.093 Uiso 1 1 calc R U . . .
H113 H 0.469987 -0.024477 0.752032 0.093 Uiso 1 1 calc R U . . .
C12 C 0.3876(3) 0.6001(4) 0.3722(2) 0.0502(8) Uani 1 1 d . . . . .
H121 H 0.477920 0.675294 0.405877 0.060 Uiso 1 1 calc R U . . .
H122 H 0.427992 0.514610 0.340420 0.060 Uiso 1 1 calc R U . . .
N3 N 0.2723(3) 0.6644(3) 0.29981(16) 0.0416(6) Uani 1 1 d . . . . .
C13 C 0.2628(3) 0.8126(4) 0.30007(19) 0.0399(7) Uani 1 1 d . . . . .
S2 S 0.37913(10) 0.95839(11) 0.38306(6) 0.0581(2) Uani 1 1 d . . . . .
N4 N 0.1483(3) 0.8209(3) 0.22025(17) 0.0458(6) Uani 1 1 d . . . . .
C14 C 0.0862(4) 0.6803(4) 0.1718(2) 0.0515(8) Uani 1 1 d . . . . .
H14 H 0.004175 0.656468 0.114553 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1624(4) 0.5817(4) 0.2198(2) 0.0492(8) Uani 1 1 d . . . . .
H15 H 0.144453 0.477094 0.202514 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0976(4) 0.9608(4) 0.1914(3) 0.0628(10) Uani 1 1 d . . . . .
H161 H 0.009465 0.989422 0.214864 0.094 Uiso 1 1 calc R U . . .
H162 H 0.064500 0.945997 0.123125 0.094 Uiso 1 1 calc R U . . .
H163 H 0.185445 1.038976 0.217241 0.094 Uiso 1 1 calc R U . . .
N5 N 0.6163(4) -0.2782(4) 0.7928(3) 0.0832(10) Uani 1 1 d . . . . .
C17 C 0.6504(4) -0.2631(4) 0.8731(4) 0.0623(10) Uani 1 1 d . . . . .
C18 C 0.6891(6) -0.2452(6) 0.9715(3) 0.1095(17) Uani 1 1 d . . . . .
H181 H 0.594331 -0.229837 0.991018 0.164 Uiso 1 1 calc R U . . .
H182 H 0.767432 -0.159472 1.000803 0.164 Uiso 1 1 calc R U . . .
H183 H 0.732211 -0.334062 0.990639 0.164 Uiso 1 1 calc R U . . .
Cl Cl 0.18201(11) -0.26253(10) 0.93031(6) 0.0571(2) Uani 1 1 d . . . . .
O1 O 0.1645(5) -0.2778(4) 0.8334(2) 0.1260(13) Uani 1 1 d . . . . .
O2 O 0.2786(11) -0.1358(8) 0.9872(5) 0.139(3) Uani 0.730(14) 1 d . . P A -1
O3 O 0.2471(11) -0.3871(9) 0.9650(6) 0.122(4) Uani 0.730(14) 1 d . . P A -1
O4 O 0.0308(5) -0.2555(11) 0.9395(4) 0.123(3) Uani 0.730(14) 1 d . . P A -1
O22 O 0.3445(14) -0.242(5) 0.9504(13) 0.179(15) Uani 0.270(14) 1 d . . P A -2
O23 O 0.140(4) -0.127(2) 0.9701(11) 0.173(14) Uani 0.270(14) 1 d . . P A -2
O24 O 0.130(4) -0.386(2) 0.9539(15) 0.165(17) Uani 0.270(14) 1 d . . P A -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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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
S2 Ag S1 178.75(3) 1_545 . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 121.4(3) . . ?
C2 C1 C7 119.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C12 121.3(3) . . ?
C5 C4 C12 120.6(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C1 111.7(2) . . ?
N1 C7 H71 109.3 . . ?
C1 C7 H71 109.3 . . ?
N1 C7 H72 109.3 . . ?
C1 C7 H72 109.3 . . ?
H71 C7 H72 107.9 . . ?
C8 N1 C10 109.1(2) . . ?
C8 N1 C7 126.2(3) . . ?
C10 N1 C7 124.7(3) . . ?
N2 C8 N1 106.3(2) . . ?
N2 C8 S1 126.4(2) . . ?
N1 C8 S1 127.3(2) . . ?
C8 S1 Ag 101.65(9) . . ?
C8 N2 C9 109.4(2) . . ?
C8 N2 C11 124.5(3) . . ?
C9 N2 C11 126.1(3) . . ?
C10 C9 N2 107.4(3) . . ?
C10 C9 H9 126.3 . . ?
N2 C9 H9 126.3 . . ?
C9 C10 N1 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
N1 C10 H10 126.1 . . ?
N2 C11 H111 109.5 . . ?
N2 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
N2 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
N3 C12 C4 112.3(2) . . ?
N3 C12 H121 109.1 . . ?
C4 C12 H121 109.1 . . ?
N3 C12 H122 109.1 . . ?
C4 C12 H122 109.1 . . ?
H121 C12 H122 107.9 . . ?
C13 N3 C15 109.4(2) . . ?
C13 N3 C12 125.6(3) . . ?
C15 N3 C12 124.9(3) . . ?
N4 C13 N3 106.1(2) . . ?
N4 C13 S2 127.3(3) . . ?
N3 C13 S2 126.5(2) . . ?
C13 S2 Ag 103.57(10) . 1_565 ?
C13 N4 C14 109.5(3) . . ?
C13 N4 C16 124.9(3) . . ?
C14 N4 C16 125.6(3) . . ?
C15 C14 N4 108.4(3) . . ?
C15 C14 H14 125.8 . . ?
N4 C14 H14 125.8 . . ?
C14 C15 N3 106.6(3) . . ?
C14 C15 H15 126.7 . . ?
N3 C15 H15 126.7 . . ?
N4 C16 H161 109.5 . . ?
N4 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
N4 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
N5 C17 C18 178.9(5) . . ?
C17 C18 H181 109.5 . . ?
C17 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C17 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
O24 Cl O22 113.5(16) . . ?
O24 Cl O23 117.3(16) . . ?
O22 Cl O23 104.9(15) . . ?
O4 Cl O2 108.7(4) . . ?
O24 Cl O1 113.6(9) . . ?
O22 Cl O1 90.6(8) . . ?
O4 Cl O1 106.0(3) . . ?
O23 Cl O1 113.4(8) . . ?
O2 Cl O1 114.9(4) . . ?
O4 Cl O3 109.4(4) . . ?
O2 Cl O3 106.6(5) . . ?
O1 Cl O3 111.2(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
Ag S2 2.3773(9) 1_545 ?
Ag S1 2.3799(10) . ?
C1 C6 1.369(4) . ?
C1 C2 1.382(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C12 1.499(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.466(3) . ?
C7 H71 0.9700 . ?
C7 H72 0.9700 . ?
N1 C8 1.342(3) . ?
N1 C10 1.367(4) . ?
C8 N2 1.340(3) . ?
C8 S1 1.700(3) . ?
N2 C9 1.364(4) . ?
N2 C11 1.462(4) . ?
C9 C10 1.321(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C12 N3 1.479(4) . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
N3 C13 1.348(4) . ?
N3 C15 1.370(4) . ?
C13 N4 1.339(3) . ?
C13 S2 1.701(3) . ?
N4 C14 1.351(4) . ?
N4 C16 1.459(4) . ?
C14 C15 1.330(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H161 0.9600 . ?
C16 H162 0.9600 . ?
C16 H163 0.9600 . ?
N5 C17 1.132(5) . ?
C17 C18 1.387(6) . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
Cl O24 1.329(14) . ?
Cl O22 1.361(13) . ?
Cl O4 1.368(4) . ?
Cl O23 1.379(13) . ?
Cl O2 1.381(5) . ?
Cl O1 1.391(3) . ?
Cl O3 1.403(6) . ?
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
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C12 -178.5(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C12 C4 C5 C6 178.5(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 C1 C6 C5 -178.5(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C6 C1 C7 N1 91.9(3) . . . . ?
C2 C1 C7 N1 -87.0(3) . . . . ?
C1 C7 N1 C8 -97.6(3) . . . . ?
C1 C7 N1 C10 79.2(4) . . . . ?
C10 N1 C8 N2 1.5(3) . . . . ?
C7 N1 C8 N2 178.7(2) . . . . ?
C10 N1 C8 S1 179.3(2) . . . . ?
C7 N1 C8 S1 -3.5(4) . . . . ?
N2 C8 S1 Ag -89.3(2) . . . . ?
N1 C8 S1 Ag 93.3(2) . . . . ?
N1 C8 N2 C9 -1.8(3) . . . . ?
S1 C8 N2 C9 -179.6(2) . . . . ?
N1 C8 N2 C11 178.5(3) . . . . ?
S1 C8 N2 C11 0.7(4) . . . . ?
C8 N2 C9 C10 1.4(3) . . . . ?
C11 N2 C9 C10 -178.9(3) . . . . ?
N2 C9 C10 N1 -0.4(4) . . . . ?
C8 N1 C10 C9 -0.7(3) . . . . ?
C7 N1 C10 C9 -178.0(3) . . . . ?
C3 C4 C12 N3 -96.9(3) . . . . ?
C5 C4 C12 N3 83.6(4) . . . . ?
C4 C12 N3 C13 100.7(3) . . . . ?
C4 C12 N3 C15 -82.0(4) . . . . ?
C15 N3 C13 N4 -0.5(3) . . . . ?
C12 N3 C13 N4 177.2(2) . . . . ?
C15 N3 C13 S2 -178.0(2) . . . . ?
C12 N3 C13 S2 -0.4(4) . . . . ?
N4 C13 S2 Ag 97.3(2) . . . 1_565 ?
N3 C13 S2 Ag -85.6(2) . . . 1_565 ?
N3 C13 N4 C14 0.8(3) . . . . ?
S2 C13 N4 C14 178.3(2) . . . . ?
N3 C13 N4 C16 179.9(3) . . . . ?
S2 C13 N4 C16 -2.5(4) . . . . ?
C13 N4 C14 C15 -0.9(4) . . . . ?
C16 N4 C14 C15 -180.0(3) . . . . ?
N4 C14 C15 N3 0.5(3) . . . . ?
C13 N3 C15 C14 -0.1(3) . . . . ?
C12 N3 C15 C14 -177.7(3) . . . . ?
