#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/54/1545440.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_1545440
loop_
_publ_author_name
'Crespin, Lorène'
'Biancalana, Lorenzo'
'Morack, Tobias'
'Blakemore, David C.'
'Ley, Steven V.'
_publ_section_title
;
 One-Pot Acid-Catalyzed Ring-Opening/Cyclization/Oxidation of Aziridines
 with N-Tosylhydrazones: Access to 1,2,4-Triazines.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1084
_journal_page_last               1087
_journal_paper_doi               10.1021/acs.orglett.7b00101
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C29 H28 Br N3 O4 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C32 H35 Br N3 O4 S2'
_chemical_formula_weight         669.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.583(2)
_cell_angle_beta                 97.723(2)
_cell_angle_gamma                92.687(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6338(3)
_cell_length_b                   11.7849(4)
_cell_length_c                   14.3792(4)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.20
_cell_volume                     1567.24(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38636
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.918
_diffrn_reflns_theta_max         66.918
_diffrn_reflns_theta_min         3.198
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0653
_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)+(0.0514P)²+2.6869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4388
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b00101_si_001.cif
_cod_data_source_block           SL_B2_0005
_cod_database_code               1545440
_cambridge_user_name             'Lorene Crespin'
_cambridge_user_crsid            lc667
_cambridge_supervisor_name       'Steven Ley'
_cambridge_supervisor_crsid      svl1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             LB1_56
_cambridge_data_id               SL_B2_0005
_ccdc_publ_extra_info
;
_cambridge_sample_id LB1_56
_cambridge_data_id SL_B2_0005
;
_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   0.730
_shelx_estimated_absorpt_t_max   0.799
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
Br1 Br 0.42808(6) 0.80811(5) 0.58734(3) 0.0831(2) Uani 1 1 d . .
S1 S 0.50493(8) 0.30833(6) 0.01771(5) 0.03031(19) Uani 1 1 d . .
S2 S 0.96751(8) 0.67100(6) 0.12784(6) 0.03088(19) Uani 1 1 d . .
O1 O 0.4005(2) 0.38611(19) -0.00044(17) 0.0410(6) Uani 1 1 d . .
O2 O 0.5611(3) 0.24033(19) -0.06242(15) 0.0389(6) Uani 1 1 d . .
O3 O 0.9291(3) 0.7473(2) 0.06605(17) 0.0430(6) Uani 1 1 d . .
O4 O 1.1106(2) 0.6440(2) 0.14483(17) 0.0418(6) Uani 1 1 d . .
N1 N 0.6424(3) 0.3899(2) 0.08892(17) 0.0260(5) Uani 1 1 d . .
N2 N 0.6252(3) 0.4495(2) 0.18428(17) 0.0284(6) Uani 1 1 d . .
N3 N 0.8725(3) 0.5493(2) 0.08277(18) 0.0289(6) Uani 1 1 d . .
H3A H 0.8088 0.5414 0.0313 0.035 Uiso 1 1 calc R U
C1 C 0.7859(3) 0.3494(2) 0.0811(2) 0.0269(6) Uani 1 1 d . .
H1A H 0.7946 0.3273 0.0108 0.032 Uiso 1 1 calc R U
C2 C 0.8941(3) 0.4520(2) 0.1289(2) 0.0289(7) Uani 1 1 d . .
H2A H 0.8861 0.4784 0.1985 0.035 Uiso 1 1 calc R U
H2B H 0.9898 0.4265 0.1236 0.035 Uiso 1 1 calc R U
C3 C 0.8185(3) 0.2439(3) 0.1214(2) 0.0291(7) Uani 1 1 d . .
C4 C 0.8154(4) 0.2450(3) 0.2180(2) 0.0370(8) Uani 1 1 d . .
H4A H 0.7942 0.3139 0.2614 0.044 Uiso 1 1 calc R U
C5 C 0.8431(4) 0.1457(3) 0.2510(3) 0.0454(9) Uani 1 1 d . .
H5A H 0.8417 0.1469 0.3171 0.055 Uiso 1 1 calc R U
C6 C 0.8728(4) 0.0450(3) 0.1881(3) 0.0474(9) Uani 1 1 d . .
H6A H 0.8907 -0.0231 0.2109 0.057 Uiso 1 1 calc R U
C7 C 0.8765(4) 0.0430(3) 0.0925(3) 0.0435(9) Uani 1 1 d . .
H7A H 0.8962 -0.0265 0.0492 0.052 Uiso 1 1 calc R U
C8 C 0.8513(3) 0.1425(3) 0.0595(3) 0.0361(8) Uani 1 1 d . .
H8A H 0.8565 0.1415 -0.0062 0.043 Uiso 1 1 calc R U
C9 C 0.9194(4) 0.7333(3) 0.2423(2) 0.0330(7) Uani 1 1 d . .
C10 C 1.0135(5) 0.7408(4) 0.3248(3) 0.0543(10) Uani 1 1 d . .
H10A H 1.1020 0.7093 0.3206 0.065 Uiso 1 1 calc R U
C11 C 0.9783(6) 0.7947(4) 0.4139(3) 0.0711(13) Uani 1 1 d . .
H11A H 1.0433 0.7993 0.4707 0.085 Uiso 1 1 calc R U
C12 C 0.8512(5) 0.8416(4) 0.4218(3) 0.0631(13) Uani 1 1 d . .
C13 C 0.7574(5) 0.8304(3) 0.3383(3) 0.0567(11) Uani 1 1 d . .
H13A H 0.6679 0.8602 0.3426 0.068 Uiso 1 1 calc R U
C14 C 0.7898(4) 0.7770(3) 0.2484(3) 0.0434(9) Uani 1 1 d . .
H14A H 0.7237 0.7704 0.1917 0.052 Uiso 1 1 calc R U
C15 C 0.8146(7) 0.9004(5) 0.5199(4) 0.099(2) Uani 1 1 d . .
H15A H 0.7206 0.9285 0.5118 0.148 Uiso 1 1 calc R U
H15B H 0.8158 0.8439 0.5603 0.148 Uiso 1 1 calc R U
H15C H 0.8835 0.9667 0.5511 0.148 Uiso 1 1 calc R U
C16 C 0.5281(4) 0.5185(3) 0.1923(2) 0.0331(7) Uani 1 1 d . .
H16A H 0.4698 0.5269 0.1359 0.040 Uiso 1 1 calc R U
C17 C 0.5049(3) 0.5856(3) 0.2879(2) 0.0326(7) Uani 1 1 d . .
C18 C 0.5685(4) 0.5624(3) 0.3731(2) 0.0440(9) Uani 1 1 d . .
H18A H 0.6281 0.5001 0.3706 0.053 Uiso 1 1 calc R U
C19 C 0.5457(5) 0.6292(4) 0.4614(3) 0.0546(10) Uani 1 1 d . .
H19A H 0.5886 0.6127 0.5198 0.065 Uiso 1 1 calc R U
C20 C 0.4606(4) 0.7195(4) 0.4643(3) 0.0494(10) Uani 1 1 d . .
C21 C 0.3966(4) 0.7456(4) 0.3811(3) 0.0509(10) Uani 1 1 d . .
H21A H 0.3386 0.8090 0.3844 0.061 Uiso 1 1 calc R U
C22 C 0.4185(4) 0.6775(3) 0.2930(3) 0.0433(8) Uani 1 1 d . .
H22A H 0.3739 0.6936 0.2350 0.052 Uiso 1 1 calc R U
C23 C 0.4335(3) 0.2161(3) 0.0828(2) 0.0300(7) Uani 1 1 d . .
C24 C 0.3098(4) 0.2404(3) 0.1192(3) 0.0387(8) Uani 1 1 d . .
H24A H 0.2644 0.3082 0.1115 0.046 Uiso 1 1 calc R U
C25 C 0.2527(4) 0.1645(3) 0.1670(3) 0.0435(8) Uani 1 1 d . .
H25A H 0.1674 0.1807 0.1919 0.052 Uiso 1 1 calc R U
C26 C 0.3177(4) 0.0649(3) 0.1793(2) 0.0358(8) Uani 1 1 d . .
C27 C 0.4428(4) 0.0436(3) 0.1430(2) 0.0353(7) Uani 1 1 d . .
H27A H 0.4897 -0.0230 0.1521 0.042 Uiso 1 1 calc R U
C28 C 0.5005(4) 0.1171(3) 0.0938(2) 0.0329(7) Uani 1 1 d . .
H28A H 0.5849 0.1002 0.0678 0.039 Uiso 1 1 calc R U
C29 C 0.2555(4) -0.0190(3) 0.2305(3) 0.0506(10) Uani 1 1 d . .
H29A H 0.1678 0.0089 0.2515 0.076 Uiso 1 1 calc R U
H29B H 0.2361 -0.0969 0.1862 0.076 Uiso 1 1 calc R U
H29C H 0.3223 -0.0235 0.2871 0.076 Uiso 1 1 calc R U
C1S C 0.1815(7) 0.4292(7) 0.3368(5) 0.131(3) Uani 1 1 d D .
H1SA H 0.2841 0.4421 0.3445 0.197 Uiso 1 1 calc R U
H1SB H 0.1532 0.3456 0.3102 0.197 Uiso 1 1 calc R U
H1SC H 0.1386 0.4740 0.2927 0.197 Uiso 1 1 calc R U
C2S C 0.1373(9) 0.4656(13) 0.4259(6) 0.222(7) Uani 1 1 d D .
H2SA H 0.1754 0.5483 0.4506 0.266 Uiso 1 1 calc R U
H2SB H 0.1898 0.4215 0.4679 0.266 Uiso 1 1 calc R U
C3S C -0.0009(7) 0.4632(7) 0.4484(3) 0.136(3) Uani 1 1 d D .
H3SA H -0.0367 0.3815 0.4433 0.163 Uiso 1 1 calc R U
H3SB H -0.0636 0.4953 0.4023 0.163 Uiso 1 1 calc R U
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'
Br Br -0.6763 1.2805 '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
O2 S1 O1 118.57(14) . .
O2 S1 N1 105.22(13) . .
O1 S1 N1 107.21(13) . .
O2 S1 C23 110.25(14) . .
O1 S1 C23 106.94(15) . .
N1 S1 C23 108.24(13) . .
O4 S2 O3 119.81(15) . .
O4 S2 N3 107.65(14) . .
O3 S2 N3 106.75(14) . .
O4 S2 C9 106.84(15) . .
O3 S2 C9 107.58(15) . .
N3 S2 C9 107.70(13) . .
N2 N1 C1 113.7(2) . .
N2 N1 S1 118.28(19) . .
C1 N1 S1 118.65(18) . .
C16 N2 N1 116.9(3) . .
C2 N3 S2 118.9(2) . .
C2 N3 H3A 120.6 . .
S2 N3 H3A 120.6 . .
N1 C1 C3 115.6(2) . .
N1 C1 C2 108.7(2) . .
C3 C1 C2 110.5(2) . .
N1 C1 H1A 107.2 . .
C3 C1 H1A 107.2 . .
C2 C1 H1A 107.2 . .
N3 C2 C1 110.6(2) . .
N3 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N3 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C8 C3 C4 118.9(3) . .
C8 C3 C1 118.9(3) . .
C4 C3 C1 122.2(3) . .
C5 C4 C3 120.1(3) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C7 C6 C5 120.1(3) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C8 119.9(3) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C7 C8 C3 120.7(3) . .
C7 C8 H8A 119.6 . .
C3 C8 H8A 119.6 . .
C10 C9 C14 120.2(3) . .
C10 C9 S2 119.6(3) . .
C14 C9 S2 120.1(3) . .
C9 C10 C11 119.5(4) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 121.4(4) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C13 117.9(4) . .
C11 C12 C15 120.7(5) . .
C13 C12 C15 121.4(5) . .
C12 C13 C14 121.8(4) . .
C12 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C9 C14 C13 119.0(4) . .
C9 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C17 120.6(3) . .
N2 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C22 119.0(3) . .
C18 C17 C16 122.4(3) . .
C22 C17 C16 118.7(3) . .
C19 C18 C17 120.4(3) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C20 C19 C18 119.4(4) . .
C20 C19 H19A 120.3 . .
C18 C19 H19A 120.3 . .
C19 C20 C21 121.8(3) . .
C19 C20 Br1 118.4(3) . .
C21 C20 Br1 119.8(3) . .
C20 C21 C22 118.5(4) . .
C20 C21 H21A 120.7 . .
C22 C21 H21A 120.7 . .
C21 C22 C17 121.0(3) . .
C21 C22 H22A 119.5 . .
C17 C22 H22A 119.5 . .
C24 C23 C28 120.7(3) . .
C24 C23 S1 120.0(2) . .
C28 C23 S1 119.3(2) . .
C23 C24 C25 119.0(3) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
C24 C25 C26 121.4(3) . .
C24 C25 H25A 119.3 . .
C26 C25 H25A 119.3 . .
C27 C26 C25 118.2(3) . .
C27 C26 C29 120.0(3) . .
C25 C26 C29 121.8(3) . .
C28 C27 C26 121.3(3) . .
C28 C27 H27A 119.3 . .
C26 C27 H27A 119.3 . .
C27 C28 C23 119.2(3) . .
C27 C28 H28A 120.4 . .
C23 C28 H28A 120.4 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C1S C2S C3S 128.7(8) . .
C1S C2S H2SA 105.1 . .
C3S C2S H2SA 105.1 . .
C1S C2S H2SB 105.1 . .
C3S C2S H2SB 105.1 . .
H2SA C2S H2SB 105.9 . .
C2S C3S C3S 108.8(7) . 2_566
C2S C3S H3SA 109.9 . .
C3S C3S H3SA 109.9 2_566 .
C2S C3S H3SB 109.9 . .
C3S C3S H3SB 109.9 2_566 .
H3SA C3S H3SB 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C20 1.906(3) .
S1 O2 1.427(2) .
S1 O1 1.431(2) .
S1 N1 1.668(2) .
S1 C23 1.764(3) .
S2 O4 1.431(2) .
S2 O3 1.433(2) .
S2 N3 1.611(2) .
S2 C9 1.770(3) .
N1 N2 1.421(3) .
N1 C1 1.493(4) .
N2 C16 1.267(4) .
N3 C2 1.463(4) .
N3 H3A 0.8800 .
C1 C3 1.519(4) .
C1 C2 1.523(4) .
C1 H1A 1.0000 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C8 1.389(4) .
C3 C4 1.389(4) .
C4 C5 1.387(5) .
C4 H4A 0.9500 .
C5 C6 1.380(5) .
C5 H5A 0.9500 .
C6 C7 1.374(5) .
C6 H6A 0.9500 .
C7 C8 1.384(5) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.375(5) .
C9 C14 1.378(5) .
C10 C11 1.383(6) .
C10 H10A 0.9500 .
C11 C12 1.374(7) .
C11 H11A 0.9500 .
C12 C13 1.379(7) .
C12 C15 1.513(6) .
C13 C14 1.381(5) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.467(4) .
C16 H16A 0.9500 .
C17 C18 1.387(5) .
C17 C22 1.390(5) .
C18 C19 1.380(5) .
C18 H18A 0.9500 .
C19 C20 1.370(6) .
C19 H19A 0.9500 .
C20 C21 1.377(6) .
C21 C22 1.381(5) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.381(5) .
C23 C28 1.390(4) .
C24 C25 1.386(5) .
C24 H24A 0.9500 .
C25 C26 1.391(5) .
C25 H25A 0.9500 .
C26 C27 1.388(5) .
C26 C29 1.512(4) .
C27 C28 1.381(4) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C1S C2S 1.382(7) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.412(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C3S 1.531(8) 2_566
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O1 0.88 2.26 2.945(3) 135.1 2_665
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_4
O2 S1 N1 N2 -167.24(19) .
O1 S1 N1 N2 65.7(2) .
C23 S1 N1 N2 -49.4(2) .
O2 S1 N1 C1 -22.8(2) .
O1 S1 N1 C1 -149.9(2) .
C23 S1 N1 C1 95.1(2) .
C1 N1 N2 C16 157.2(3) .
S1 N1 N2 C16 -56.6(3) .
O4 S2 N3 C2 47.4(3) .
O3 S2 N3 C2 177.2(2) .
C9 S2 N3 C2 -67.5(3) .
N2 N1 C1 C3 74.2(3) .
S1 N1 C1 C3 -71.8(3) .
N2 N1 C1 C2 -50.6(3) .
S1 N1 C1 C2 163.37(19) .
S2 N3 C2 C1 174.9(2) .
N1 C1 C2 N3 -58.6(3) .
C3 C1 C2 N3 173.6(2) .
N1 C1 C3 C8 119.1(3) .
C2 C1 C3 C8 -117.0(3) .
N1 C1 C3 C4 -60.3(4) .
C2 C1 C3 C4 63.6(4) .
C8 C3 C4 C5 -0.7(5) .
C1 C3 C4 C5 178.7(3) .
C3 C4 C5 C6 -0.5(6) .
C4 C5 C6 C7 0.7(6) .
C5 C6 C7 C8 0.4(6) .
C6 C7 C8 C3 -1.7(5) .
C4 C3 C8 C7 1.9(5) .
C1 C3 C8 C7 -177.6(3) .
O4 S2 C9 C10 -3.3(3) .
O3 S2 C9 C10 -133.2(3) .
N3 S2 C9 C10 112.1(3) .
O4 S2 C9 C14 174.8(3) .
O3 S2 C9 C14 45.0(3) .
N3 S2 C9 C14 -69.7(3) .
C14 C9 C10 C11 -1.3(6) .
S2 C9 C10 C11 176.9(3) .
C9 C10 C11 C12 -0.4(7) .
C10 C11 C12 C13 2.0(7) .
C10 C11 C12 C15 -179.9(4) .
C11 C12 C13 C14 -1.9(6) .
C15 C12 C13 C14 180.0(4) .
C10 C9 C14 C13 1.4(5) .
S2 C9 C14 C13 -176.8(3) .
C12 C13 C14 C9 0.3(6) .
N1 N2 C16 C17 -178.6(3) .
N2 C16 C17 C18 -11.8(5) .
N2 C16 C17 C22 166.7(3) .
C22 C17 C18 C19 0.3(5) .
C16 C17 C18 C19 178.8(3) .
C17 C18 C19 C20 -0.6(6) .
C18 C19 C20 C21 0.1(6) .
C18 C19 C20 Br1 178.7(3) .
C19 C20 C21 C22 0.6(6) .
Br1 C20 C21 C22 -177.9(3) .
C20 C21 C22 C17 -1.0(6) .
C18 C17 C22 C21 0.5(5) .
C16 C17 C22 C21 -178.0(3) .
O2 S1 C23 C24 -140.5(3) .
O1 S1 C23 C24 -10.3(3) .
N1 S1 C23 C24 105.0(3) .
O2 S1 C23 C28 37.2(3) .
O1 S1 C23 C28 167.4(2) .
N1 S1 C23 C28 -77.4(3) .
C28 C23 C24 C25 0.0(5) .
S1 C23 C24 C25 177.6(3) .
C23 C24 C25 C26 0.2(5) .
C24 C25 C26 C27 0.5(5) .
C24 C25 C26 C29 -179.4(3) .
C25 C26 C27 C28 -1.5(5) .
C29 C26 C27 C28 178.4(3) .
C26 C27 C28 C23 1.7(5) .
C24 C23 C28 C27 -0.9(5) .
S1 C23 C28 C27 -178.6(2) .
C1S C2S C3S C3S -167.7(12) 2_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139049712
