#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:58:08 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312672.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_2312672
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Dominikowska, Justyna'
'Wojtulewski, Sławomir'
'Rybarczyk-Pirek, Agnieszka J'
_publ_section_title
;
 X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine
 cocrystals: an unexpected molecular conformation stabilized by hydrogen
 bonds.
;
_journal_coeditor_code           DG3037
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1107/S2053229622012256
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C12 H8 N6, C6 H6 N2 O4 S'
_chemical_formula_moiety         'C12 H8 N6, C6 H6 N2 O4 S'
_chemical_formula_sum            'C18 H14 N8 O4 S'
_chemical_formula_weight         438.43
_chemical_name_systematic
;
3,6-Bis(pyridin-2-yl)-1,2,4,5-tetrazine--4-nitrobenzenesulfonamide (1/1)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                100.946(2)
_cell_angle_beta                 107.154(2)
_cell_angle_gamma                110.429(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8081(3)
_cell_length_b                   13.0756(4)
_cell_length_c                   15.6720(3)
_cell_measurement_reflns_used    15754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3360
_cell_measurement_theta_min      3.1420
_cell_volume                     1874.13(10)
_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_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku OD SuperNova (Dual, Cu at home/near) diffractometer with an Atlas
detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30142
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.451
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0587
_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)+(0.1143P)²+0.6984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                7172
_reflns_number_total             7852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3037sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1874.13(9)
_cod_database_code               2312672
_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 0.58235(4) 0.33635(3) -0.10282(3) 0.00759(12) Uani d 1 . .
S S14B 0.65019(4) 0.37165(3) 0.41984(3) 0.00973(12) Uani d 1 . .
O O15A 0.67429(12) 0.28566(10) -0.12124(9) 0.0132(2) Uani d 1 . .
O O14A 0.55321(13) 0.33598(10) -0.01902(9) 0.0129(2) Uani d 1 . .
O O14B 0.74939(13) 0.32079(11) 0.42468(10) 0.0173(3) Uani d 1 . .
O O15B 0.59122(14) 0.37722(11) 0.49087(9) 0.0162(3) Uani d 1 . .
O O11A 0.96989(14) 0.86984(11) -0.07946(10) 0.0187(3) Uani d 1 . .
N N4A 0.91581(14) 0.48759(12) 0.12383(10) 0.0113(3) Uani d 1 . .
N N2A 0.76597(15) 0.52038(12) 0.20004(10) 0.0098(3) Uani d 1 . .
N N1B 0.61510(15) 0.38461(12) 0.68867(10) 0.0097(3) Uani d 1 . .
O O11B 0.86204(16) 0.89893(13) 0.39055(13) 0.0294(4) Uani d 1 . .
N N14A 0.43142(14) 0.27279(12) -0.19120(10) 0.0105(3) Uani d 1 . .
O O12A 0.76725(15) 0.87787(11) -0.10031(12) 0.0241(3) Uani d 1 . .
N N14B 0.51782(15) 0.30319(12) 0.32004(10) 0.0114(3) Uani d 1 . .
N N32B 0.77246(15) 0.71228(12) 0.68843(10) 0.0123(3) Uani d 1 . .
N N32A 0.83064(15) 0.72860(12) 0.16747(10) 0.0119(3) Uani d 1 . .
O O12B 1.06560(16) 0.88982(12) 0.42642(13) 0.0303(4) Uani d 1 . .
N N2B 0.67212(14) 0.49448(12) 0.69597(10) 0.0100(3) Uani d 1 . .
N N5A 0.86377(15) 0.37819(12) 0.11984(10) 0.0120(3) Uani d 1 . .
N N1A 0.71408(15) 0.41077(12) 0.19604(10) 0.0104(3) Uani d 1 . .
N N62B 0.47635(16) 0.15338(12) 0.64354(11) 0.0141(3) Uani d 1 . .
N N4B 0.87463(15) 0.47662(12) 0.67677(10) 0.0119(3) Uani d 1 . .
N N5B 0.81655(15) 0.36579(12) 0.66861(10) 0.0123(3) Uani d 1 . .
N N62A 0.59172(17) 0.18414(13) 0.17489(11) 0.0148(3) Uani d 1 . .
N N11A 0.84385(16) 0.82688(12) -0.08919(10) 0.0127(3) Uani d 1 . .
N N11B 0.93774(17) 0.84900(13) 0.41202(11) 0.0156(3) Uani d 1 . .
C C3B 0.79533(17) 0.53509(14) 0.68258(11) 0.0088(3) Uani d 1 . .
C C13A 0.80501(17) 0.53335(14) -0.08578(11) 0.0099(3) Uani d 1 . .
H H13A 0.858652 0.490880 -0.081667 0.012 Uiso calc 1 . .
C C6A 0.75921(16) 0.34191(14) 0.15162(11) 0.0089(3) Uani d 1 . .
C C6B 0.68354(17) 0.32107(13) 0.66745(11) 0.0086(3) Uani d 1 . .
C C3A 0.86050(16) 0.55384(13) 0.15969(11) 0.0089(3) Uani d 1 . .
C C31B 0.85190(17) 0.65458(14) 0.67942(11) 0.0100(3) Uani d 1 . .
C C14A 0.66290(17) 0.48365(13) -0.09540(11) 0.0085(3) Uani d 1 . .
C C36A 1.04107(17) 0.72481(14) 0.14626(12) 0.0122(3) Uani d 1 . .
H H36A 1.096300 0.684810 0.141498 0.015 Uiso calc 1 . .
C C11A 0.78092(17) 0.70726(13) -0.08927(11) 0.0095(3) Uani d 1 . .
C C13B 0.87767(17) 0.55440(14) 0.42236(11) 0.0111(3) Uani d 1 . .
H H13B 0.923171 0.505764 0.421955 0.013 Uiso calc 1 . .
C C15B 0.67148(17) 0.58772(15) 0.42663(12) 0.0129(3) Uani d 1 . .
H H15B 0.582419 0.561782 0.430906 0.015 Uiso calc 1 . .
C C31A 0.91304(17) 0.67443(13) 0.15821(11) 0.0093(3) Uani d 1 . .
C C61B 0.61078(18) 0.19464(14) 0.64698(11) 0.0102(3) Uani d 1 . .
C C11B 0.87071(17) 0.73349(14) 0.41895(12) 0.0112(3) Uani d 1 . .
C C14B 0.74122(17) 0.51627(14) 0.42423(11) 0.0099(3) Uani d 1 . .
C C12A 0.86552(17) 0.64789(14) -0.08241(11) 0.0105(3) Uani d 1 . .
H H12A 0.960422 0.683672 -0.075711 0.013 Uiso calc 1 . .
C C61A 0.69273(17) 0.21684(13) 0.13963(11) 0.0103(3) Uani d 1 . .
C C16A 0.64039(18) 0.65968(14) -0.09621(12) 0.0128(3) Uani d 1 . .
H H16A 0.587661 0.702857 -0.098676 0.015 Uiso calc 1 . .
C C36B 0.97882(18) 0.70070(15) 0.66540(12) 0.0137(3) Uani d 1 . .
H H36B 1.031280 0.658294 0.660259 0.016 Uiso calc 1 . .
C C15A 0.58098(17) 0.54553(14) -0.09936(12) 0.0131(3) Uani d 1 . .
H H15A 0.486978 0.510732 -0.104079 0.016 Uiso calc 1 . .
C C35A 1.08407(19) 0.83647(15) 0.14166(13) 0.0155(3) Uani d 1 . .
H H35A 1.168747 0.872539 0.133637 0.019 Uiso calc 1 . .
C C12B 0.94519(17) 0.66594(14) 0.42112(12) 0.0123(3) Uani d 1 . .
H H12B 1.037345 0.694255 0.421730 0.015 Uiso calc 1 . .
C C33A 0.87433(19) 0.83618(15) 0.16279(13) 0.0158(3) Uani d 1 . .
H H33A 0.818221 0.874956 0.168972 0.019 Uiso calc 1 . .
C C35B 1.02523(19) 0.81147(16) 0.65926(13) 0.0176(4) Uani d 1 . .
H H35B 1.109496 0.844641 0.649994 0.021 Uiso calc 1 . .
C C66B 0.68031(19) 0.12553(15) 0.63161(13) 0.0149(3) Uani d 1 . .
H H66B 0.773482 0.157436 0.634306 0.018 Uiso calc 1 . .
C C33B 0.8195(2) 0.81864(15) 0.68232(13) 0.0167(3) Uani d 1 . .
H H33B 0.765909 0.859796 0.688533 0.020 Uiso calc 1 . .
C C34A 0.99867(19) 0.89295(14) 0.14923(13) 0.0160(3) Uani d 1 . .
H H34A 1.023867 0.967058 0.145333 0.019 Uiso calc 1 . .
C C16B 0.73579(18) 0.69789(15) 0.42259(12) 0.0133(3) Uani d 1 . .
H H16B 0.690074 0.746400 0.422319 0.016 Uiso calc 1 . .
C C65B 0.6062(2) 0.00712(15) 0.61206(13) 0.0184(4) Uani d 1 . .
H H65B 0.649202 -0.041681 0.601194 0.022 Uiso calc 1 . .
C C64B 0.4679(2) -0.03706(15) 0.60900(13) 0.0181(4) Uani d 1 . .
H H64B 0.416614 -0.115638 0.596860 0.022 Uiso calc 1 . .
C C34B 0.9437(2) 0.87158(15) 0.66720(13) 0.0181(4) Uani d 1 . .
H H34B 0.971295 0.945414 0.662555 0.022 Uiso calc 1 . .
C C66A 0.73584(19) 0.14113(15) 0.09493(13) 0.0163(3) Uani d 1 . .
H H66A 0.805371 0.167148 0.070644 0.020 Uiso calc 1 . .
C C65A 0.6720(2) 0.02545(16) 0.08763(15) 0.0214(4) Uani d 1 . .
H H65A 0.698311 -0.027519 0.058367 0.026 Uiso calc 1 . .
C C63B 0.4074(2) 0.03938(15) 0.62460(14) 0.0180(4) Uani d 1 . .
H H63B 0.314003 0.009505 0.621696 0.022 Uiso calc 1 . .
C C63A 0.5315(2) 0.07230(16) 0.16664(14) 0.0209(4) Uani d 1 . .
H H63A 0.460835 0.048017 0.190346 0.025 Uiso calc 1 . .
C C64A 0.5689(2) -0.00954(15) 0.12449(15) 0.0229(4) Uani d 1 . .
H H64A 0.525425 -0.086171 0.121206 0.027 Uiso calc 1 . .
H H14A 0.436(3) 0.261(2) -0.248(2) 0.025(6) Uiso d 1 . .
H H14B 0.366(3) 0.291(3) -0.185(2) 0.031(7) Uiso d 1 . .
H H14C 0.442(3) 0.321(3) 0.312(2) 0.031(7) Uiso d 1 . .
H H14D 0.544(3) 0.291(2) 0.273(2) 0.027(7) Uiso d 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'
O O 0.0492 0.0322 '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
O15A S14A O14A . . 119.13(7) ?
O15A S14A N14A . . 108.06(7) ?
O15A S14A C14A . . 107.09(7) ?
O14A S14A N14A . . 107.37(7) ?
O14A S14A C14A . . 106.44(7) ?
N14A S14A C14A . . 108.37(7) ?
O14B S14B O15B . . 119.57(8) ?
O14B S14B N14B . . 108.08(8) ?
O14B S14B C14B . . 106.81(8) ?
O15B S14B N14B . . 106.98(8) ?
O15B S14B C14B . . 106.53(7) ?
N14B S14B C14B . . 108.49(7) ?
N5A N4A C3A . . 117.58(13) ?
N1A N2A C3A . . 117.24(13) ?
N2B N1B C6B . . 117.64(13) ?
S14A N14A H14A . . 115.6(18) ?
S14A N14A H14B . . 115(2) ?
H14A N14A H14B . . 117(3) ?
S14B N14B H14C . . 116.3(19) ?
S14B N14B H14D . . 112.9(19) ?
H14C N14B H14D . . 119(3) ?
C33B N32B C31B . . 116.90(15) ?
C31A N32A C33A . . 117.03(14) ?
N1B N2B C3B . . 117.41(14) ?
N4A N5A C6A . . 117.43(14) ?
N2A N1A C6A . . 117.52(13) ?
C63B N62B C61B . . 117.23(15) ?
N5B N4B C3B . . 117.40(13) ?
N4B N5B C6B . . 117.44(14) ?
C63A N62A C61A . . 117.07(16) ?
O11A N11A C11A . . 118.16(14) ?
O12A N11A O11A . . 123.38(14) ?
O12A N11A C11A . . 118.46(14) ?
O11B N11B C11B . . 118.19(15) ?
O12B N11B O11B . . 123.23(15) ?
O12B N11B C11B . . 118.57(15) ?
N2B C3B C31B . . 118.07(14) ?
N4B C3B N2B . . 124.27(14) ?
N4B C3B C31B . . 117.57(14) ?
C14A C13A H13A . . 120.6 ?
C14A C13A C12A . . 118.76(14) ?
C12A C13A H13A . . 120.6 ?
N5A C6A N1A . . 124.77(14) ?
N5A C6A C61A . . 117.19(14) ?
N1A C6A C61A . . 118.00(14) ?
N1B C6B C61B . . 117.91(14) ?
N5B C6B N1B . . 124.08(14) ?
N5B C6B C61B . . 117.91(14) ?
N4A C3A N2A . . 124.76(14) ?
N4A C3A C31A . . 117.12(14) ?
N2A C3A C31A . . 118.06(14) ?
N32B C31B C3B . . 116.23(14) ?
N32B C31B C36B . . 123.37(15) ?
C36B C31B C3B . . 120.38(15) ?
C13A C14A S14A . . 119.42(12) ?
C15A C14A S14A . . 118.54(12) ?
C15A C14A C13A . . 122.04(14) ?
C31A C36A H36A . . 120.8 ?
C35A C36A H36A . . 120.8 ?
C35A C36A C31A . . 118.34(15) ?
C12A C11A N11A . . 118.11(14) ?
C12A C11A C16A . . 123.36(14) ?
C16A C11A N11A . . 118.53(14) ?
C14B C13B H13B . . 120.3 ?
C12B C13B H13B . . 120.3 ?
C12B C13B C14B . . 119.36(14) ?
C14B C15B H15B . . 120.2 ?
C16B C15B H15B . . 120.2 ?
C16B C15B C14B . . 119.51(15) ?
N32A C31A C3A . . 116.47(14) ?
N32A C31A C36A . . 123.51(15) ?
C36A C31A C3A . . 120.01(14) ?
N62B C61B C6B . . 115.80(14) ?
N62B C61B C66B . . 123.59(15) ?
C66B C61B C6B . . 120.61(15) ?
C12B C11B N11B . . 118.26(14) ?
C12B C11B C16B . . 123.59(15) ?
C16B C11B N11B . . 118.14(15) ?
C13B C14B S14B . . 119.76(12) ?
C15B C14B S14B . . 118.56(12) ?
C15B C14B C13B . . 121.66(15) ?
C13A C12A H12A . . 120.8 ?
C11A C12A C13A . . 118.40(14) ?
C11A C12A H12A . . 120.8 ?
N62A C61A C6A . . 115.62(14) ?
N62A C61A C66A . . 123.63(15) ?
C66A C61A C6A . . 120.75(15) ?
C11A C16A H16A . . 121.1 ?
C11A C16A C15A . . 117.84(15) ?
C15A C16A H16A . . 121.1 ?
C31B C36B H36B . . 120.7 ?
C35B C36B C31B . . 118.55(16) ?
C35B C36B H36B . . 120.7 ?
C14A C15A H15A . . 120.2 ?
C16A C15A C14A . . 119.54(14) ?
C16A C15A H15A . . 120.2 ?
C36A C35A H35A . . 120.5 ?
C34A C35A C36A . . 118.92(15) ?
C34A C35A H35A . . 120.5 ?
C13B C12B H12B . . 121.1 ?
C11B C12B C13B . . 117.88(15) ?
C11B C12B H12B . . 121.1 ?
N32A C33A H33A . . 118.1 ?
N32A C33A C34A . . 123.77(16) ?
C34A C33A H33A . . 118.1 ?
C36B C35B H35B . . 120.6 ?
C34B C35B C36B . . 118.83(16) ?
C34B C35B H35B . . 120.6 ?
C61B C66B H66B . . 121.0 ?
C61B C66B C65B . . 118.04(16) ?
C65B C66B H66B . . 121.0 ?
N32B C33B H33B . . 118.0 ?
N32B C33B C34B . . 124.01(17) ?
C34B C33B H33B . . 118.0 ?
C35A C34A C33A . . 118.41(15) ?
C35A C34A H34A . . 120.8 ?
C33A C34A H34A . . 120.8 ?
C15B C16B C11B . . 117.88(15) ?
C15B C16B H16B . . 121.1 ?
C11B C16B H16B . . 121.1 ?
C66B C65B H65B . . 120.4 ?
C64B C65B C66B . . 119.28(16) ?
C64B C65B H65B . . 120.4 ?
C65B C64B H64B . . 120.9 ?
C65B C64B C63B . . 118.21(16) ?
C63B C64B H64B . . 120.9 ?
C35B C34B C33B . . 118.34(16) ?
C35B C34B H34B . . 120.8 ?
C33B C34B H34B . . 120.8 ?
C61A C66A H66A . . 120.9 ?
C65A C66A C61A . . 118.15(16) ?
C65A C66A H66A . . 120.9 ?
C66A C65A H65A . . 120.5 ?
C64A C65A C66A . . 119.01(17) ?
C64A C65A H65A . . 120.5 ?
N62B C63B C64B . . 123.65(17) ?
N62B C63B H63B . . 118.2 ?
C64B C63B H63B . . 118.2 ?
N62A C63A H63A . . 118.2 ?
N62A C63A C64A . . 123.53(18) ?
C64A C63A H63A . . 118.2 ?
C65A C64A C63A . . 118.59(17) ?
C65A C64A H64A . . 120.7 ?
C63A C64A H64A . . 120.7 ?
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 O15A . 1.4375(11) ?
S14A O14A . 1.4385(12) ?
S14A N14A . 1.5981(14) ?
S14A C14A . 1.7794(16) ?
S14B O14B . 1.4376(12) ?
S14B O15B . 1.4391(13) ?
S14B N14B . 1.5965(14) ?
S14B C14B . 1.7778(16) ?
O11A N11A . 1.227(2) ?
N4A N5A . 1.3229(19) ?
N4A C3A . 1.341(2) ?
N2A N1A . 1.3254(19) ?
N2A C3A . 1.345(2) ?
N1B N2B . 1.3171(19) ?
N1B C6B . 1.348(2) ?
O11B N11B . 1.226(2) ?
N14A H14A . 0.90(3) ?
N14A H14B . 0.85(3) ?
O12A N11A . 1.227(2) ?
N14B H14C . 0.90(3) ?
N14B H14D . 0.87(3) ?
N32B C31B . 1.345(2) ?
N32B C33B . 1.337(2) ?
N32A C31A . 1.339(2) ?
N32A C33A . 1.343(2) ?
O12B N11B . 1.225(2) ?
N2B C3B . 1.346(2) ?
N5A C6A . 1.341(2) ?
N1A C6A . 1.342(2) ?
N62B C61B . 1.342(2) ?
N62B C63B . 1.338(2) ?
N4B N5B . 1.326(2) ?
N4B C3B . 1.343(2) ?
N5B C6B . 1.343(2) ?
N62A C61A . 1.342(2) ?
N62A C63A . 1.339(2) ?
N11A C11A . 1.4714(19) ?
N11B C11B . 1.471(2) ?
C3B C31B . 1.482(2) ?
C13A H13A . 0.9300 ?
C13A C14A . 1.391(2) ?
C13A C12A . 1.393(2) ?
C6A C61A . 1.486(2) ?
C6B C61B . 1.482(2) ?
C3A C31A . 1.485(2) ?
C31B C36B . 1.394(2) ?
C14A C15A . 1.389(2) ?
C36A H36A . 0.9300 ?
C36A C31A . 1.395(2) ?
C36A C35A . 1.392(2) ?
C11A C12A . 1.385(2) ?
C11A C16A . 1.387(2) ?
C13B H13B . 0.9300 ?
C13B C14B . 1.394(2) ?
C13B C12B . 1.391(2) ?
C15B H15B . 0.9300 ?
C15B C14B . 1.392(2) ?
C15B C16B . 1.387(2) ?
C61B C66B . 1.392(2) ?
C11B C12B . 1.386(2) ?
C11B C16B . 1.390(2) ?
C12A H12A . 0.9300 ?
C61A C66A . 1.392(2) ?
C16A H16A . 0.9300 ?
C16A C15A . 1.388(2) ?
C36B H36B . 0.9300 ?
C36B C35B . 1.390(2) ?
C15A H15A . 0.9300 ?
C35A H35A . 0.9300 ?
C35A C34A . 1.385(3) ?
C12B H12B . 0.9300 ?
C33A H33A . 0.9300 ?
C33A C34A . 1.391(2) ?
C35B H35B . 0.9300 ?
C35B C34B . 1.386(3) ?
C66B H66B . 0.9300 ?
C66B C65B . 1.394(2) ?
C33B H33B . 0.9300 ?
C33B C34B . 1.393(3) ?
C34A H34A . 0.9300 ?
C16B H16B . 0.9300 ?
C65B H65B . 0.9300 ?
C65B C64B . 1.384(3) ?
C64B H64B . 0.9300 ?
C64B C63B . 1.394(3) ?
C34B H34B . 0.9300 ?
C66A H66A . 0.9300 ?
C66A C65A . 1.391(2) ?
C65A H65A . 0.9300 ?
C65A C64A . 1.382(3) ?
C63B H63B . 0.9300 ?
C63A H63A . 0.9300 ?
C63A C64A . 1.391(3) ?
C64A H64A . 0.9300 ?
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
_geom_hbond_publ_flag
C13A H13A N4A 2_765 0.93 2.65 3.333(2) 131.3 yes
C36A H36A O15A 2_765 0.93 2.50 3.2592(19) 139.2 yes
C15B H15B N2B 2_666 0.93 2.62 3.295(2) 129.9 yes
C12A H12A N5A 2_765 0.93 2.53 3.264(2) 136.6 yes
C15A H15A N2A 2_665 0.93 2.54 3.321(2) 141.4 yes
C12B H12B N5B 2_766 0.93 2.62 3.383(2) 139.3 yes
C66B H66B O12B 2_766 0.93 2.41 3.193(2) 141.6 yes
C34A H34A O11A 2_775 0.93 2.53 3.421(2) 160.8 yes
C16B H16B N62B 2_666 0.93 2.66 3.548(2) 159.7 yes
C64B H64B O14B 2_656 0.93 2.54 3.464(2) 170.6 yes
C34B H34B O11B 2_776 0.93 2.65 3.462(2) 145.6 yes
C66A H66A O11A 2_765 0.93 2.61 3.310(2) 132.7 yes
C63B H63B O11B 2_666 0.93 2.56 3.239(2) 130.2 yes
C64A H64A S14A 2_655 0.93 2.99 3.9106(18) 172.1 yes
N14A H14A N1B 1_554 0.90(3) 2.62(3) 3.2934(19) 132(2) yes
N14A H14A N62B 1_554 0.90(3) 2.24(3) 3.019(2) 146(2) yes
N14A H14B N32A 2_665 0.85(3) 2.15(3) 2.958(2) 158(3) yes
N14B H14C N32B 2_666 0.90(3) 2.21(3) 3.034(2) 152(3) yes
N14B H14D N1A . 0.87(3) 2.70(3) 3.412(2) 140(2) yes
N14B H14D N62A . 0.87(3) 2.18(3) 2.972(2) 152(2) yes
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
S14A C14A C15A C16A . . . . -178.31(13) ?
O15A S14A C14A C13A . . . . -14.45(15) ?
O15A S14A C14A C15A . . . . 165.63(13) ?
O14A S14A C14A C13A . . . . 113.99(13) ?
O14A S14A C14A C15A . . . . -65.93(14) ?
O14B S14B C14B C13B . . . . 5.86(16) ?
O14B S14B C14B C15B . . . . -176.04(13) ?
O15B S14B C14B C13B . . . . 134.71(13) ?
O15B S14B C14B C15B . . . . -47.18(15) ?
O11A N11A C11A C12A . . . . -2.7(2) ?
O11A N11A C11A C16A . . . . 177.31(15) ?
N4A N5A C6A N1A . . . . -7.3(2) ?
N4A N5A C6A C61A . . . . 175.03(13) ?
N4A C3A C31A N32A . . . . 161.06(15) ?
N4A C3A C31A C36A . . . . -18.1(2) ?
N2A N1A C6A N5A . . . . 7.4(2) ?
N2A N1A C6A C61A . . . . -174.98(13) ?
N2A C3A C31A N32A . . . . -21.6(2) ?
N2A C3A C31A C36A . . . . 159.30(15) ?
N1B N2B C3B N4B . . . . -10.7(2) ?
N1B N2B C3B C31B . . . . 172.99(13) ?
N1B C6B C61B N62B . . . . 5.6(2) ?
N1B C6B C61B C66B . . . . -175.14(15) ?
O11B N11B C11B C12B . . . . 165.15(17) ?
O11B N11B C11B C16B . . . . -14.6(2) ?
N14A S14A C14A C13A . . . . -130.80(13) ?
N14A S14A C14A C15A . . . . 49.28(15) ?
O12A N11A C11A C12A . . . . 176.17(16) ?
O12A N11A C11A C16A . . . . -3.8(2) ?
N14B S14B C14B C13B . . . . -110.43(14) ?
N14B S14B C14B C15B . . . . 67.68(15) ?
N32B C31B C36B C35B . . . . -0.8(3) ?
N32B C33B C34B C35B . . . . -0.9(3) ?
N32A C33A C34A C35A . . . . -1.1(3) ?
O12B N11B C11B C12B . . . . -13.7(2) ?
O12B N11B C11B C16B . . . . 166.57(17) ?
N2B N1B C6B N5B . . . . 11.4(2) ?
N2B N1B C6B C61B . . . . -172.27(13) ?
N2B C3B C31B N32B . . . . -1.3(2) ?
N2B C3B C31B C36B . . . . -179.78(15) ?
N5A N4A C3A N2A . . . . 6.6(2) ?
N5A N4A C3A C31A . . . . -176.20(13) ?
N5A C6A C61A N62A . . . . 177.96(15) ?
N5A C6A C61A C66A . . . . -1.6(2) ?
N1A N2A C3A N4A . . . . -6.6(2) ?
N1A N2A C3A C31A . . . . 176.30(13) ?
N1A C6A C61A N62A . . . . 0.1(2) ?
N1A C6A C61A C66A . . . . -179.41(16) ?
N62B C61B C66B C65B . . . . -0.3(3) ?
N4B N5B C6B N1B . . . . -10.8(2) ?
N4B N5B C6B C61B . . . . 172.88(14) ?
N4B C3B C31B N32B . . . . -177.93(14) ?
N4B C3B C31B C36B . . . . 3.6(2) ?
N5B N4B C3B N2B . . . . 11.2(2) ?
N5B N4B C3B C31B . . . . -172.39(13) ?
N5B C6B C61B N62B . . . . -177.91(15) ?
N5B C6B C61B C66B . . . . 1.4(2) ?
N62A C61A C66A C65A . . . . -0.9(3) ?
N62A C63A C64A C65A . . . . -1.1(3) ?
N11A C11A C12A C13A . . . . -177.79(14) ?
N11A C11A C16A C15A . . . . 177.90(14) ?
N11B C11B C12B C13B . . . . -176.49(14) ?
N11B C11B C16B C15B . . . . 178.35(15) ?
C3B N4B N5B C6B . . . . -0.5(2) ?
C3B C31B C36B C35B . . . . 177.56(14) ?
C13A C14A C15A C16A . . . . 1.8(3) ?
C6A C61A C66A C65A . . . . 178.60(15) ?
C6B N1B N2B C3B . . . . -0.7(2) ?
C6B C61B C66B C65B . . . . -179.59(15) ?
C3A N4A N5A C6A . . . . 0.3(2) ?
C3A N2A N1A C6A . . . . -0.4(2) ?
C31B N32B C33B C34B . . . . 0.1(3) ?
C31B C36B C35B C34B . . . . -0.1(3) ?
C14A C13A C12A C11A . . . . -0.3(2) ?
C36A C35A C34A C33A . . . . 1.1(3) ?
C11A C16A C15A C14A . . . . 0.1(2) ?
C31A N32A C33A C34A . . . . -0.1(3) ?
C31A C36A C35A C34A . . . . 0.1(2) ?
C61B N62B C63B C64B . . . . 0.3(3) ?
C61B C66B C65B C64B . . . . -0.2(3) ?
C14B C13B C12B C11B . . . . -1.9(2) ?
C14B C15B C16B C11B . . . . -1.8(2) ?
C12A C13A C14A S14A . . . . 178.43(12) ?
C12A C13A C14A C15A . . . . -1.6(2) ?
C12A C11A C16A C15A . . . . -2.1(3) ?
C61A N62A C63A C64A . . . . 0.4(3) ?
C61A C66A C65A C64A . . . . 0.2(3) ?
C16A C11A C12A C13A . . . . 2.2(2) ?
C36B C35B C34B C33B . . . . 0.9(3) ?
C35A C36A C31A N32A . . . . -1.4(2) ?
C35A C36A C31A C3A . . . . 177.61(14) ?
C12B C13B C14B S14B . . . . 176.85(12) ?
C12B C13B C14B C15B . . . . -1.2(2) ?
C12B C11B C16B C15B . . . . -1.4(3) ?
C33A N32A C31A C3A . . . . -177.64(14) ?
C33A N32A C31A C36A . . . . 1.4(2) ?
C66B C65B C64B C63B . . . . 0.8(3) ?
C33B N32B C31B C3B . . . . -177.67(14) ?
C33B N32B C31B C36B . . . . 0.7(2) ?
C16B C15B C14B S14B . . . . -174.97(13) ?
C16B C15B C14B C13B . . . . 3.1(3) ?
C16B C11B C12B C13B . . . . 3.2(3) ?
C65B C64B C63B N62B . . . . -0.8(3) ?
C66A C65A C64A C63A . . . . 0.8(3) ?
C63B N62B C61B C6B . . . . 179.59(15) ?
C63B N62B C61B C66B . . . . 0.3(3) ?
C63A N62A C61A C6A . . . . -178.90(15) ?
C63A N62A C61A C66A . . . . 0.7(3) ?

_cod_database_fobs_code 2312672
