#------------------------------------------------------------------------------
#$Date: 2021-07-21 08:12:38 +0300 (Wed, 21 Jul 2021) $
#$Revision: 267665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022404.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_2022404
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Ksiażkiewicz, Olga'
'Palusiak, Marcin'
_publ_section_title
;
 A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and
 trithiocyanuric acid
;
_journal_coeditor_code           VP3018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621007208
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '2C3 H3 N3 S3, 2C10 H8 N2 S, C10 H8 N2 S4'
_chemical_formula_moiety
'2(C3 H3 N3 S3), 2(C10 H8 N2 S), C10 H8 N2 S4'
_chemical_formula_sum            'C36 H30 N12 S12'
_chemical_formula_weight         1015.44
_chemical_name_systematic
'1,3,5-Triazinane-2,4,6-trithione--4-(pyridin-4-ylsulfanyl)pyridine--1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1)'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.8400(10)
_cell_angle_beta                 99.6550(10)
_cell_angle_gamma                104.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.88980(10)
_cell_length_b                   15.8351(2)
_cell_length_c                   16.43270(10)
_cell_measurement_reflns_used    62113
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1280
_cell_measurement_theta_min      3.0160
_cell_volume                     2210.08(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy Dualflex HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            97687
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.497
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.880
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015) based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+2.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7622
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vp3018sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2210.08(4)
_cod_database_code               2022404
_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.
;
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S14A 0.45301(7) 0.72754(5) 0.51736(4) 0.03680(14) Uani d 1 . .
S S6A 0.11717(7) 0.08688(5) 0.47154(4) 0.03876(15) Uani d 1 . .
S S4 0.64345(8) 0.47550(5) 0.09540(4) 0.04126(16) Uani d 1 . .
S S4A 0.19866(7) 0.30095(5) 0.29083(4) 0.03966(15) Uani d 1 . .
S S6 0.67670(7) 0.28206(5) 0.29409(4) 0.03959(15) Uani d 1 . .
S S214 0.51010(7) 0.78854(5) 0.13003(4) 0.04105(15) Uani d 1 . .
S S14 0.93259(8) 0.51217(5) 0.72259(4) 0.04151(15) Uani d 1 . .
S S2 0.89149(8) 0.20942(5) 0.00995(5) 0.04610(17) Uani d 1 . .
S S2A 0.38249(9) 0.00076(5) 0.21551(5) 0.04830(18) Uani d 1 . .
S S215 0.60762(9) 0.70169(5) 0.16163(5) 0.05069(18) Uani d 1 . .
S S114 0.94467(9) 0.84802(6) 0.21324(5) 0.0555(2) Uani d 1 . .
S S115 0.79305(11) 0.79720(6) 0.27025(5) 0.0605(2) Uani d 1 . .
N N1A 0.2510(2) 0.05711(14) 0.34230(13) 0.0320(4) Uani d 1 . .
H H1A 0.263049 0.010298 0.353718 0.038 Uiso calc 1 . .
N N3A 0.2798(2) 0.14637(14) 0.25888(12) 0.0319(4) Uani d 1 . .
H H3A 0.306569 0.155519 0.214779 0.038 Uiso calc 1 . .
N N5A 0.1704(2) 0.18672(14) 0.37471(13) 0.0327(4) Uani d 1 . .
H H5A 0.129874 0.223509 0.406897 0.039 Uiso calc 1 . .
N N5 0.6707(2) 0.37086(14) 0.18696(12) 0.0321(4) Uani d 1 . .
H H5 0.625246 0.401656 0.220621 0.039 Uiso calc 1 . .
N N1 0.7795(2) 0.25407(14) 0.15023(13) 0.0327(4) Uani d 1 . .
H H1 0.804766 0.209897 0.160291 0.039 Uiso calc 1 . .
N N3 0.7685(2) 0.34177(14) 0.06562(13) 0.0326(4) Uani d 1 . .
H H3 0.788665 0.355047 0.021897 0.039 Uiso calc 1 . .
N N11A 0.5505(2) 0.48681(15) 0.30347(14) 0.0363(4) Uani d 1 . .
N N211 0.6627(2) 0.83718(16) -0.10083(13) 0.0378(5) Uani d 1 . .
N N21A 0.3125(2) 0.91838(15) 0.39551(14) 0.0385(5) Uani d 1 . .
N N21 0.8222(2) 0.39099(15) 0.92374(14) 0.0379(5) Uani d 1 . .
N N11 1.0759(2) 0.31365(15) 0.49983(14) 0.0367(4) Uani d 1 . .
N N111 0.8457(2) 1.10050(15) 0.17649(15) 0.0403(5) Uani d 1 . .
C C6A 0.1828(3) 0.11167(17) 0.39294(15) 0.0311(5) Uani d 1 . .
C C4A 0.2181(3) 0.20796(17) 0.30836(15) 0.0324(5) Uani d 1 . .
C C14A 0.4914(3) 0.63826(17) 0.43071(15) 0.0321(5) Uani d 1 . .
C C2 0.8102(3) 0.27077(17) 0.07846(15) 0.0333(5) Uani d 1 . .
C C14 0.9889(3) 0.43199(17) 0.63876(17) 0.0350(5) Uani d 1 . .
C C2A 0.3019(3) 0.07154(17) 0.27423(15) 0.0331(5) Uani d 1 . .
C C25 0.8759(3) 0.36327(19) 0.78098(16) 0.0368(5) Uani d 1 . .
H H25 0.886205 0.320460 0.727471 0.044 Uiso calc 1 . .
C C15 1.0842(3) 0.38746(18) 0.65830(17) 0.0361(5) Uani d 1 . .
H H15 1.122352 0.397300 0.718120 0.043 Uiso calc 1 . .
C C24 0.8960(3) 0.45905(18) 0.79758(16) 0.0347(5) Uani d 1 . .
C C4 0.6970(3) 0.39323(17) 0.11726(15) 0.0321(5) Uani d 1 . .
C C213 0.5455(3) 0.87480(19) 0.01797(17) 0.0393(5) Uani d 1 . .
H H213 0.494653 0.911561 0.048994 0.047 Uiso calc 1 . .
C C15A 0.5600(3) 0.58280(18) 0.45825(16) 0.0369(5) Uani d 1 . .
H H15A 0.588410 0.595649 0.519771 0.044 Uiso calc 1 . .
C C24A 0.4011(3) 0.79975(17) 0.46653(15) 0.0333(5) Uani d 1 . .
C C214 0.5790(3) 0.80605(18) 0.04220(15) 0.0347(5) Uani d 1 . .
C C6 0.7114(3) 0.30303(17) 0.20706(15) 0.0322(5) Uani d 1 . .
C C16 1.1217(3) 0.32803(19) 0.58717(16) 0.0366(5) Uani d 1 . .
H H16 1.182565 0.295790 0.600416 0.044 Uiso calc 1 . .
C C25A 0.2794(3) 0.82454(18) 0.48064(17) 0.0377(5) Uani d 1 . .
H H25A 0.224825 0.801202 0.513522 0.045 Uiso calc 1 . .
C C26 0.8400(3) 0.33326(19) 0.84614(17) 0.0380(5) Uani d 1 . .
H H26 0.827702 0.269397 0.835240 0.046 Uiso calc 1 . .
C C12A 0.4852(3) 0.54177(19) 0.27839(16) 0.0382(5) Uani d 1 . .
H H12A 0.460276 0.528501 0.216673 0.046 Uiso calc 1 . .
C C23 0.8768(3) 0.51929(19) 0.87732(18) 0.0405(6) Uani d 1 . .
H H23 0.888841 0.583561 0.890161 0.049 Uiso calc 1 . .
C C22A 0.4308(3) 0.89441(19) 0.38293(17) 0.0381(5) Uani d 1 . .
H H22A 0.482575 0.917830 0.348975 0.046 Uiso calc 1 . .
C C23A 0.4796(3) 0.83703(19) 0.41756(17) 0.0390(5) Uani d 1 . .
H H23A 0.563477 0.823520 0.408336 0.047 Uiso calc 1 . .
C C13 0.9409(3) 0.41929(19) 0.54936(17) 0.0385(5) Uani d 1 . .
H H13 0.877536 0.449263 0.534302 0.046 Uiso calc 1 . .
C C216 0.6955(3) 0.7717(2) -0.07614(16) 0.0396(6) Uani d 1 . .
H H216 0.747147 0.736386 -0.108066 0.047 Uiso calc 1 . .
C C215 0.6567(3) 0.75369(19) -0.00536(16) 0.0384(5) Uani d 1 . .
H H215 0.681979 0.707641 0.009907 0.046 Uiso calc 1 . .
C C16A 0.5854(3) 0.50828(19) 0.39281(17) 0.0378(5) Uani d 1 . .
H H16A 0.629422 0.470825 0.412015 0.045 Uiso calc 1 . .
C C13A 0.4527(3) 0.61623(19) 0.33782(17) 0.0384(5) Uani d 1 . .
H H13A 0.405871 0.651196 0.316444 0.046 Uiso calc 1 . .
C C212 0.5894(3) 0.8874(2) -0.05349(17) 0.0420(6) Uani d 1 . .
H H212 0.566599 0.933685 -0.069591 0.050 Uiso calc 1 . .
C C22 0.8395(3) 0.4822(2) 0.93761(18) 0.0421(6) Uani d 1 . .
H H22 0.825691 0.523023 0.990795 0.051 Uiso calc 1 . .
C C112 0.8022(3) 1.07305(19) 0.23815(18) 0.0424(6) Uani d 1 . .
H H112 0.750865 1.106376 0.272466 0.051 Uiso calc 1 . .
C C116 0.9203(3) 1.0510(2) 0.12812(19) 0.0447(6) Uani d 1 . .
H H116 0.953098 1.069483 0.085403 0.054 Uiso calc 1 . .
C C113 0.8286(3) 0.99818(19) 0.25421(19) 0.0444(6) Uani d 1 . .
H H113 0.797315 0.982397 0.298682 0.053 Uiso calc 1 . .
C C26A 0.2402(3) 0.88439(19) 0.44516(18) 0.0412(6) Uani d 1 . .
H H26A 0.159884 0.901905 0.456289 0.049 Uiso calc 1 . .
C C12 0.9890(3) 0.36121(19) 0.48303(17) 0.0406(6) Uani d 1 . .
H H12 0.959386 0.354903 0.423640 0.049 Uiso calc 1 . .
C C114 0.9031(3) 0.94725(19) 0.20220(18) 0.0444(6) Uani d 1 . .
C C115 0.9506(3) 0.9747(2) 0.13823(19) 0.0458(6) Uani d 1 . .
H H115 1.001858 0.942321 0.102932 0.055 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C14A S14A C24A . . 105.17(11) ?
C214 S214 S215 . . 104.79(9) ?
C24 S14 C14 . . 106.27(12) ?
S214 S215 S115 . . 104.50(4) ?
C114 S114 S115 . . 104.05(11) ?
S114 S115 S215 . . 106.05(4) ?
C6A N1A C2A . . 124.4(2) ?
C6A N1A H1A . . 117.8 ?
C2A N1A H1A . . 117.8 ?
C2A N3A C4A . . 124.77(19) ?
C2A N3A H3A . . 117.6 ?
C4A N3A H3A . . 117.6 ?
C6A N5A C4A . . 124.5(2) ?
C6A N5A H5A . . 117.7 ?
C4A N5A H5A . . 117.7 ?
C4 N5 C6 . . 124.6(2) ?
C4 N5 H5 . . 117.7 ?
C6 N5 H5 . . 117.7 ?
C2 N1 C6 . . 124.2(2) ?
C2 N1 H1 . . 117.9 ?
C6 N1 H1 . . 117.9 ?
C2 N3 C4 . . 124.64(19) ?
C2 N3 H3 . . 117.7 ?
C4 N3 H3 . . 117.7 ?
C16A N11A C12A . . 116.2(2) ?
C216 N211 C212 . . 117.1(2) ?
C26A N21A C22A . . 117.2(2) ?
C26 N21 C22 . . 117.1(2) ?
C12 N11 C16 . . 116.5(2) ?
C112 N111 C116 . . 116.5(2) ?
N1A C6A N5A . . 115.80(19) ?
N1A C6A S6A . . 121.81(17) ?
N5A C6A S6A . . 122.39(17) ?
N3A C4A N5A . . 115.0(2) ?
N3A C4A S4A . . 123.68(17) ?
N5A C4A S4A . . 121.31(18) ?
C15A C14A C13A . . 117.9(2) ?
C15A C14A S14A . . 116.30(17) ?
C13A C14A S14A . . 125.68(19) ?
N3 C2 N1 . . 115.6(2) ?
N3 C2 S2 . . 121.25(17) ?
N1 C2 S2 . . 123.13(18) ?
C15 C14 C13 . . 118.8(2) ?
C15 C14 S14 . . 123.91(19) ?
C13 C14 S14 . . 117.18(19) ?
N3A C2A N1A . . 115.4(2) ?
N3A C2A S2A . . 123.57(17) ?
N1A C2A S2A . . 121.07(18) ?
C26 C25 C24 . . 118.3(2) ?
C26 C25 H25 . . 120.8 ?
C24 C25 H25 . . 120.8 ?
C14 C15 C16 . . 118.4(2) ?
C14 C15 H15 . . 120.8 ?
C16 C15 H15 . . 120.8 ?
C23 C24 C25 . . 118.6(2) ?
C23 C24 S14 . . 114.68(19) ?
C25 C24 S14 . . 126.56(19) ?
N5 C4 N3 . . 115.3(2) ?
N5 C4 S4 . . 122.52(18) ?
N3 C4 S4 . . 122.21(17) ?
C212 C213 C214 . . 118.3(2) ?
C212 C213 H213 . . 120.8 ?
C214 C213 H213 . . 120.8 ?
C16A C15A C14A . . 119.0(2) ?
C16A C15A H15A . . 120.5 ?
C14A C15A H15A . . 120.5 ?
C25A C24A C23A . . 118.3(2) ?
C25A C24A S14A . . 117.88(18) ?
C23A C24A S14A . . 123.76(19) ?
C213 C214 C215 . . 118.8(2) ?
C213 C214 S214 . . 115.97(19) ?
C215 C214 S214 . . 125.16(19) ?
N5 C6 N1 . . 115.62(19) ?
N5 C6 S6 . . 121.10(17) ?
N1 C6 S6 . . 123.27(17) ?
N11 C16 C15 . . 124.1(2) ?
N11 C16 H16 . . 117.9 ?
C15 C16 H16 . . 117.9 ?
C26A C25A C24A . . 119.1(2) ?
C26A C25A H25A . . 120.5 ?
C24A C25A H25A . . 120.5 ?
N21 C26 C25 . . 123.6(2) ?
N21 C26 H26 . . 118.2 ?
C25 C26 H26 . . 118.2 ?
N11A C12A C13A . . 124.4(2) ?
N11A C12A H12A . . 117.8 ?
C13A C12A H12A . . 117.8 ?
C24 C23 C22 . . 118.7(2) ?
C24 C23 H23 . . 120.6 ?
C22 C23 H23 . . 120.6 ?
N21A C22A C23A . . 123.6(2) ?
N21A C22A H22A . . 118.2 ?
C23A C22A H22A . . 118.2 ?
C22A C23A C24A . . 118.7(2) ?
C22A C23A H23A . . 120.6 ?
C24A C23A H23A . . 120.6 ?
C12 C13 C14 . . 118.7(2) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
N211 C216 C215 . . 123.4(2) ?
N211 C216 H216 . . 118.3 ?
C215 C216 H216 . . 118.3 ?
C216 C215 C214 . . 118.4(2) ?
C216 C215 H215 . . 120.8 ?
C214 C215 H215 . . 120.8 ?
N11A C16A C15A . . 123.9(2) ?
N11A C16A H16A . . 118.1 ?
C15A C16A H16A . . 118.1 ?
C12A C13A C14A . . 118.6(2) ?
C12A C13A H13A . . 120.7 ?
C14A C13A H13A . . 120.7 ?
N211 C212 C213 . . 123.9(2) ?
N211 C212 H212 . . 118.1 ?
C213 C212 H212 . . 118.1 ?
N21 C22 C23 . . 123.6(2) ?
N21 C22 H22 . . 118.2 ?
C23 C22 H22 . . 118.2 ?
N111 C112 C113 . . 124.1(3) ?
N111 C112 H112 . . 117.9 ?
C113 C112 H112 . . 117.9 ?
N111 C116 C115 . . 123.8(3) ?
N111 C116 H116 . . 118.1 ?
C115 C116 H116 . . 118.1 ?
C112 C113 C114 . . 118.2(3) ?
C112 C113 H113 . . 120.9 ?
C114 C113 H113 . . 120.9 ?
N21A C26A C25A . . 123.1(2) ?
N21A C26A H26A . . 118.4 ?
C25A C26A H26A . . 118.4 ?
N11 C12 C13 . . 123.4(2) ?
N11 C12 H12 . . 118.3 ?
C13 C12 H12 . . 118.3 ?
C115 C114 C113 . . 119.0(2) ?
C115 C114 S114 . . 117.0(2) ?
C113 C114 S114 . . 124.0(2) ?
C116 C115 C114 . . 118.4(3) ?
C116 C115 H115 . . 120.8 ?
C114 C115 H115 . . 120.8 ?
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
S14A C14A . 1.768(2) ?
S14A C24A . 1.770(2) ?
S6A C6A . 1.665(2) ?
S4 C4 . 1.655(2) ?
S4A C4A . 1.652(2) ?
S6 C6 . 1.653(2) ?
S214 C214 . 1.777(2) ?
S214 S215 . 2.0316(10) ?
S14 C24 . 1.767(2) ?
S14 C14 . 1.770(3) ?
S2 C2 . 1.656(2) ?
S2A C2A . 1.652(2) ?
S215 S115 . 2.0792(12) ?
S114 C114 . 1.785(3) ?
S114 S115 . 2.0479(13) ?
N1A C6A . 1.357(3) ?
N1A C2A . 1.370(3) ?
N1A H1A . 0.8600 ?
N3A C2A . 1.361(3) ?
N3A C4A . 1.365(3) ?
N3A H3A . 0.8600 ?
N5A C6A . 1.358(3) ?
N5A C4A . 1.374(3) ?
N5A H5A . 0.8600 ?
N5 C4 . 1.364(3) ?
N5 C6 . 1.365(3) ?
N5 H5 . 0.8600 ?
N1 C2 . 1.365(3) ?
N1 C6 . 1.365(3) ?
N1 H1 . 0.8600 ?
N3 C2 . 1.364(3) ?
N3 C4 . 1.365(3) ?
N3 H3 . 0.8600 ?
N11A C16A . 1.338(3) ?
N11A C12A . 1.344(3) ?
N211 C216 . 1.336(3) ?
N211 C212 . 1.336(3) ?
N21A C26A . 1.339(3) ?
N21A C22A . 1.343(3) ?
N21 C26 . 1.335(3) ?
N21 C22 . 1.336(3) ?
N11 C12 . 1.336(3) ?
N11 C16 . 1.343(3) ?
N111 C112 . 1.334(3) ?
N111 C116 . 1.347(3) ?
C14A C15A . 1.390(3) ?
C14A C13A . 1.392(3) ?
C14 C15 . 1.376(3) ?
C14 C13 . 1.386(3) ?
C25 C26 . 1.385(3) ?
C25 C24 . 1.391(4) ?
C25 H25 . 0.9300 ?
C15 C16 . 1.376(3) ?
C15 H15 . 0.9300 ?
C24 C23 . 1.381(4) ?
C213 C212 . 1.382(3) ?
C213 C214 . 1.384(4) ?
C213 H213 . 0.9300 ?
C15A C16A . 1.381(4) ?
C15A H15A . 0.9300 ?
C24A C25A . 1.387(3) ?
C24A C23A . 1.389(3) ?
C214 C215 . 1.389(4) ?
C16 H16 . 0.9300 ?
C25A C26A . 1.382(4) ?
C25A H25A . 0.9300 ?
C26 H26 . 0.9300 ?
C12A C13A . 1.374(4) ?
C12A H12A . 0.9300 ?
C23 C22 . 1.381(4) ?
C23 H23 . 0.9300 ?
C22A C23A . 1.378(4) ?
C22A H22A . 0.9300 ?
C23A H23A . 0.9300 ?
C13 C12 . 1.382(4) ?
C13 H13 . 0.9300 ?
C216 C215 . 1.387(3) ?
C216 H216 . 0.9300 ?
C215 H215 . 0.9300 ?
C16A H16A . 0.9300 ?
C13A H13A . 0.9300 ?
C212 H212 . 0.9300 ?
C22 H22 . 0.9300 ?
C112 C113 . 1.382(4) ?
C112 H112 . 0.9300 ?
C116 C115 . 1.377(4) ?
C116 H116 . 0.9300 ?
C113 C114 . 1.387(4) ?
C113 H113 . 0.9300 ?
C26A H26A . 0.9300 ?
C12 H12 . 0.9300 ?
C114 C115 . 1.384(4) ?
C115 H115 . 0.9300 ?
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
C2A N1A C6A N5A . . . . -2.1(3) ?
C2A N1A C6A S6A . . . . 177.26(18) ?
C4A N5A C6A N1A . . . . 1.8(3) ?
C4A N5A C6A S6A . . . . -177.59(18) ?
C2A N3A C4A N5A . . . . -3.3(3) ?
C2A N3A C4A S4A . . . . 177.41(19) ?
C6A N5A C4A N3A . . . . 0.7(3) ?
C6A N5A C4A S4A . . . . -179.95(18) ?
C24A S14A C14A C15A . . . . 168.76(19) ?
C24A S14A C14A C13A . . . . -14.5(2) ?
C4 N3 C2 N1 . . . . -1.8(3) ?
C4 N3 C2 S2 . . . . 177.81(18) ?
C6 N1 C2 N3 . . . . 0.2(3) ?
C6 N1 C2 S2 . . . . -179.34(18) ?
C24 S14 C14 C15 . . . . -43.2(2) ?
C24 S14 C14 C13 . . . . 141.4(2) ?
C4A N3A C2A N1A . . . . 3.0(3) ?
C4A N3A C2A S2A . . . . -177.64(19) ?
C6A N1A C2A N3A . . . . -0.1(3) ?
C6A N1A C2A S2A . . . . -179.48(18) ?
C13 C14 C15 C16 . . . . -3.4(4) ?
S14 C14 C15 C16 . . . . -178.76(19) ?
C26 C25 C24 C23 . . . . -1.1(4) ?
C26 C25 C24 S14 . . . . -176.49(19) ?
C14 S14 C24 C23 . . . . 168.46(19) ?
C14 S14 C24 C25 . . . . -16.0(3) ?
C6 N5 C4 N3 . . . . 0.4(3) ?
C6 N5 C4 S4 . . . . 179.35(18) ?
C2 N3 C4 N5 . . . . 1.5(3) ?
C2 N3 C4 S4 . . . . -177.47(19) ?
C13A C14A C15A C16A . . . . -0.6(4) ?
S14A C14A C15A C16A . . . . 176.39(19) ?
C14A S14A C24A C25A . . . . 135.2(2) ?
C14A S14A C24A C23A . . . . -48.3(2) ?
C212 C213 C214 C215 . . . . 0.8(4) ?
C212 C213 C214 S214 . . . . -176.4(2) ?
S215 S214 C214 C213 . . . . -170.77(18) ?
S215 S214 C214 C215 . . . . 12.2(2) ?
C4 N5 C6 N1 . . . . -1.8(3) ?
C4 N5 C6 S6 . . . . 179.10(18) ?
C2 N1 C6 N5 . . . . 1.4(3) ?
C2 N1 C6 S6 . . . . -179.48(19) ?
C12 N11 C16 C15 . . . . 0.2(4) ?
C14 C15 C16 N11 . . . . 2.9(4) ?
C23A C24A C25A C26A . . . . 0.5(4) ?
S14A C24A C25A C26A . . . . 177.2(2) ?
C22 N21 C26 C25 . . . . 0.4(4) ?
C24 C25 C26 N21 . . . . 0.7(4) ?
C16A N11A C12A C13A . . . . -0.4(4) ?
C25 C24 C23 C22 . . . . 0.5(4) ?
S14 C24 C23 C22 . . . . 176.3(2) ?
C26A N21A C22A C23A . . . . 0.5(4) ?
N21A C22A C23A C24A . . . . 1.5(4) ?
C25A C24A C23A C22A . . . . -1.9(4) ?
S14A C24A C23A C22A . . . . -178.4(2) ?
C15 C14 C13 C12 . . . . 0.9(4) ?
S14 C14 C13 C12 . . . . 176.62(19) ?
C212 N211 C216 C215 . . . . 0.4(4) ?
N211 C216 C215 C214 . . . . 0.3(4) ?
C213 C214 C215 C216 . . . . -0.9(4) ?
S214 C214 C215 C216 . . . . 176.1(2) ?
C12A N11A C16A C15A . . . . -0.9(4) ?
C14A C15A C16A N11A . . . . 1.4(4) ?
N11A C12A C13A C14A . . . . 1.1(4) ?
C15A C14A C13A C12A . . . . -0.6(4) ?
S14A C14A C13A C12A . . . . -177.24(19) ?
C216 N211 C212 C213 . . . . -0.6(4) ?
C214 C213 C212 N211 . . . . 0.0(4) ?
C26 N21 C22 C23 . . . . -1.2(4) ?
C24 C23 C22 N21 . . . . 0.7(4) ?
C116 N111 C112 C113 . . . . -0.2(4) ?
C112 N111 C116 C115 . . . . 1.0(4) ?
N111 C112 C113 C114 . . . . -1.0(4) ?
C22A N21A C26A C25A . . . . -2.0(4) ?
C24A C25A C26A N21A . . . . 1.6(4) ?
C16 N11 C12 C13 . . . . -2.9(4) ?
C14 C13 C12 N11 . . . . 2.4(4) ?
C112 C113 C114 C115 . . . . 1.5(4) ?
C112 C113 C114 S114 . . . . -179.4(2) ?
S115 S114 C114 C115 . . . . -157.90(19) ?
S115 S114 C114 C113 . . . . 23.0(2) ?
N111 C116 C115 C114 . . . . -0.5(4) ?
C113 C114 C115 C116 . . . . -0.8(4) ?
S114 C114 C115 C116 . . . . -180.0(2) ?

_cod_database_fobs_code 2022404
