#------------------------------------------------------------------------------
#$Date: 2025-05-03 04:48:21 +0300 (Sat, 03 May 2025) $
#$Revision: 299504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/34/2023491.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_2023491
loop_
_publ_author_name
'Moussaif, Ahmed'
'El Ghayati, Lhoussaine'
'Kalonji Mubengayi, Camille'
'Alsubari, Abdulsalam'
'Essassi, El Mokhtar'
'Mague, Joel T.'
'Ramli, Youssef'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 1,1′-[oxybis(ethane-2,1-diyl)]bis(2-methylsulfanyl-1H-benzo[d]imidazole)
;
_journal_coeditor_code           VM2313
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003809
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C20 H22 N4 O S2'
_chemical_formula_moiety         'C20 H22 N4 O S2'
_chemical_formula_sum            'C20 H22 N4 O S2'
_chemical_formula_weight         398.53
_chemical_name_systematic
1,1'-[Oxybis(ethane-2,1-diyl)]bis(2-methylsulfanyl-1H-benzo[d]imidazole)
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                109.206(2)
_cell_angle_beta                 101.687(2)
_cell_angle_gamma                107.789(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6654(12)
_cell_length_b                   13.5974(15)
_cell_length_c                   15.7917(17)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.012
_cell_measurement_theta_min      2.578
_cell_volume                     1938.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'BrukerSmart APEX diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36334
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.181
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                5628
_reflns_number_total             10449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vm2313.cif
_cod_data_source_block           I
_cod_database_code               2023491
_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   0.903
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 S1 0.28306(8) 0.39883(6) 0.31081(5) 0.03271(19) Uani d 1 . .
S S2 0.28353(10) 0.94354(7) 0.40847(8) 0.0589(3) Uani d 1 . .
O O1 0.14040(17) 0.69787(14) 0.45180(12) 0.0265(4) Uani d 1 . .
N N1 0.3274(2) 0.34561(18) 0.46399(16) 0.0261(5) Uani d 1 . .
N N2 0.3144(2) 0.51604(17) 0.49496(15) 0.0245(5) Uani d 1 . .
N N3 0.0989(2) 0.90589(18) 0.50202(16) 0.0287(5) Uani d 1 . .
N N4 0.2898(2) 1.0698(2) 0.58629(18) 0.0370(6) Uani d 1 . .
C C1 0.3323(3) 0.5043(2) 0.57981(18) 0.0254(6) Uani d 1 . .
C C2 0.3387(3) 0.5740(2) 0.66891(19) 0.0301(6) Uani d 1 . .
H H2 0.332501 0.645270 0.681074 0.036 Uiso calc 1 . .
C C3 0.3544(3) 0.5346(2) 0.73914(19) 0.0347(7) Uani d 1 . .
H H3 0.358552 0.579523 0.801018 0.042 Uiso calc 1 . .
C C4 0.3641(3) 0.4298(2) 0.7205(2) 0.0331(7) Uani d 1 . .
H H4 0.374925 0.405259 0.770283 0.040 Uiso calc 1 . .
C C5 0.3586(3) 0.3602(2) 0.6312(2) 0.0306(6) Uani d 1 . .
H H5 0.365884 0.289325 0.619425 0.037 Uiso calc 1 . .
C C6 0.3419(3) 0.3990(2) 0.56012(19) 0.0256(6) Uani d 1 . .
C C7 0.3107(3) 0.4180(2) 0.42919(19) 0.0253(6) Uani d 1 . .
C C8 0.2915(4) 0.2620(2) 0.2606(2) 0.0437(8) Uani d 1 . .
H H8A 0.210903 0.203462 0.261097 0.066 Uiso calc 1 . .
H H8B 0.378035 0.264102 0.298536 0.066 Uiso calc 1 . .
H H8C 0.290012 0.244072 0.194921 0.066 Uiso calc 1 . .
C C9 0.2979(3) 0.6119(2) 0.47908(19) 0.0266(6) Uani d 1 . .
H H9A 0.319226 0.612552 0.421047 0.032 Uiso calc 1 . .
H H9B 0.364700 0.684011 0.533683 0.032 Uiso calc 1 . .
C C10 0.1505(3) 0.6037(2) 0.46773(19) 0.0269(6) Uani d 1 . .
H H10A 0.082889 0.531822 0.413204 0.032 Uiso calc 1 . .
H H10B 0.128798 0.604427 0.525953 0.032 Uiso calc 1 . .
C C11 0.0038(3) 0.6962(2) 0.44035(19) 0.0277(6) Uani d 1 . .
H H11A -0.019845 0.697939 0.498150 0.033 Uiso calc 1 . .
H H11B -0.065672 0.625561 0.385448 0.033 Uiso calc 1 . .
C C12 0.0002(3) 0.7980(2) 0.42393(19) 0.0299(6) Uani d 1 . .
H H12A 0.021078 0.793568 0.364827 0.036 Uiso calc 1 . .
H H12B -0.095464 0.795720 0.414292 0.036 Uiso calc 1 . .
C C13 0.2245(3) 0.9775(2) 0.5057(2) 0.0360(7) Uani d 1 . .
C C14 0.3995(4) 1.0841(3) 0.4299(3) 0.0683(12) Uani d 1 . .
H H14A 0.435052 1.079617 0.376729 0.103 Uiso calc 1 . .
H H14B 0.478065 1.115441 0.489089 0.103 Uiso calc 1 . .
H H14C 0.348430 1.133494 0.435353 0.103 Uiso calc 1 . .
C C15 0.2020(3) 1.0574(2) 0.6399(2) 0.0328(7) Uani d 1 . .
C C16 0.2183(3) 1.1275(2) 0.7317(2) 0.0410(8) Uani d 1 . .
H H16 0.298217 1.197014 0.767967 0.049 Uiso calc 1 . .
C C17 0.1160(4) 1.0933(3) 0.7681(2) 0.0506(9) Uani d 1 . .
H H17 0.126520 1.139227 0.831367 0.061 Uiso calc 1 . .
C C18 -0.0043(4) 0.9924(3) 0.7150(2) 0.0517(9) Uani d 1 . .
H H18 -0.074229 0.972461 0.742407 0.062 Uiso calc 1 . .
C C19 -0.0230(3) 0.9218(2) 0.6238(2) 0.0384(7) Uani d 1 . .
H H19 -0.104208 0.853237 0.587287 0.046 Uiso calc 1 . .
C C20 0.0820(3) 0.9558(2) 0.58821(19) 0.0290(6) Uani d 1 . .
O O2 0.3432(2) 0.27334(17) 0.01613(14) 0.0388(5) Uani d 1 . .
S S3 0.16784(16) -0.00367(13) 0.02660(19) 0.0477(5) Uani d 0.775(6) A 1
N N5 0.3973(3) 0.04310(18) 0.17227(15) 0.0359(8) Uani d 0.775(6) A 1
N N6 0.44458(15) 0.10270(18) 0.06022(10) 0.0285(6) Uani d 0.775(6) A 1
C C21 0.57282(16) 0.13722(15) 0.12777(10) 0.0269(7) Uani d 0.775(6) A 1
C C22 0.70801(15) 0.1992(2) 0.13525(16) 0.0274(8) Uani d 0.775(6) A 1
H H22 0.726802 0.224703 0.088098 0.033 Uiso calc 0.775(6) A 1
C C23 0.81397(19) 0.2219(2) 0.21508(18) 0.0331(9) Uani d 0.775(6) A 1
H H23 0.908138 0.264333 0.223266 0.040 Uiso calc 0.775(6) A 1
C C24 0.7853(3) 0.1837(2) 0.28399(14) 0.0332(10) Uani d 0.775(6) A 1
H H24 0.860720 0.200592 0.337720 0.040 Uiso calc 0.775(6) A 1
C C25 0.6500(3) 0.1219(3) 0.27622(13) 0.0349(10) Uani d 0.775(6) A 1
H H25 0.631661 0.096128 0.323322 0.042 Uiso calc 0.775(6) A 1
C C26 0.5421(2) 0.09900(16) 0.19659(11) 0.0315(8) Uani d 0.775(6) A 1
C C27 0.34510(18) 0.04853(11) 0.09217(12) 0.0343(8) Uani d 0.775(6) A 1
C C28 0.1014(6) -0.1083(4) 0.0703(4) 0.0574(16) Uani d 0.775(6) A 1
H H28A -0.000450 -0.147436 0.039998 0.086 Uiso calc 0.775(6) A 1
H H28B 0.143558 -0.163816 0.055384 0.086 Uiso calc 0.775(6) A 1
H H28C 0.124789 -0.070815 0.139505 0.086 Uiso calc 0.775(6) A 1
S S3A 0.1493(6) 0.0051(5) -0.0063(5) 0.0477(5) Uani d 0.225(6) A 2
N N5A 0.3535(8) 0.0386(7) 0.1495(5) 0.0359(8) Uani d 0.225(6) A 2
N N6A 0.4310(6) 0.1156(7) 0.0536(4) 0.0285(6) Uani d 0.225(6) A 2
C C21A 0.5488(6) 0.1448(7) 0.1284(4) 0.0269(7) Uani d 0.225(6) A 2
C C22A 0.6890(6) 0.2104(10) 0.1500(6) 0.0274(8) Uani d 0.225(6) A 2
H H22A 0.720515 0.243208 0.109577 0.033 Uiso calc 0.225(6) A 2
C C23A 0.7804(7) 0.2254(9) 0.2336(6) 0.0331(9) Uani d 0.225(6) A 2
H H23A 0.877397 0.269824 0.251334 0.040 Uiso calc 0.225(6) A 2
C C24A 0.7330(9) 0.1763(10) 0.2925(5) 0.0332(10) Uani d 0.225(6) A 2
H H24A 0.798933 0.188189 0.349213 0.040 Uiso calc 0.225(6) A 2
C C25A 0.5928(10) 0.1110(11) 0.2707(5) 0.0349(10) Uani d 0.225(6) A 2
H H25A 0.561761 0.077973 0.311061 0.042 Uiso calc 0.225(6) A 2
C C26A 0.4993(8) 0.0958(7) 0.1871(4) 0.0315(8) Uani d 0.225(6) A 2
C C27A 0.3187(6) 0.0537(4) 0.0717(4) 0.0343(8) Uani d 0.225(6) A 2
C C28A 0.067(2) -0.1135(11) 0.0191(15) 0.0574(16) Uani d 0.225(6) A 2
H H28D -0.032413 -0.152168 -0.019878 0.086 Uiso calc 0.225(6) A 2
H H28E 0.112093 -0.166856 0.004352 0.086 Uiso calc 0.225(6) A 2
H H28F 0.076253 -0.086085 0.086683 0.086 Uiso calc 0.225(6) A 2
C C29 0.4256(3) 0.1246(2) -0.02772(19) 0.0342(7) Uani d 1 . .
H H29A 0.329141 0.074043 -0.072048 0.041 Uiso calc 1 A 1
H H29B 0.490264 0.102472 -0.059150 0.041 Uiso calc 1 A 1
C C30 0.4495(3) 0.2450(2) -0.0135(2) 0.0330(6) Uani d 1 . .
H H30A 0.542073 0.298032 0.035349 0.040 Uiso calc 1 . .
H H30B 0.448728 0.252538 -0.073792 0.040 Uiso calc 1 . .
C C31 0.3493(3) 0.3779(2) 0.0136(2) 0.0355(7) Uani d 1 . .
H H31A 0.322927 0.368331 -0.053359 0.043 Uiso calc 1 B 1
H H31B 0.446198 0.436242 0.047735 0.043 Uiso calc 1 B 1
C C32 0.2527(5) 0.4171(3) 0.0588(3) 0.0296(9) Uani d 0.7195(12) C 1
H H32A 0.164360 0.351176 0.040756 0.036 Uiso calc 0.7195(12) C 1
H H32B 0.296278 0.452162 0.128946 0.036 Uiso calc 0.7195(12) C 1
C C32A 0.1981(13) 0.3781(6) 0.0241(9) 0.0296(9) Uani d 0.2805(12) C 2
H H32C 0.119843 0.314492 -0.031603 0.036 Uiso calc 0.2805(12) C 2
H H32D 0.188617 0.368449 0.082266 0.036 Uiso calc 0.2805(12) C 2
S S4 0.39349(9) 0.68180(7) 0.19358(6) 0.0311(2) Uani d 0.7195(12) C 1
N N7 0.22350(13) 0.49926(7) 0.02765(7) 0.0211(5) Uani d 0.7195(12) C 1
N N8 0.21846(13) 0.66717(8) 0.03301(7) 0.0223(6) Uani d 0.7195(12) C 1
C C33 0.27146(8) 0.61603(6) 0.07802(5) 0.0231(7) Uani d 0.7195(12) C 1
C C34 0.41965(18) 0.82874(7) 0.22143(9) 0.0458(12) Uani d 0.7195(12) C 1
H H34A 0.450478 0.850518 0.173404 0.069 Uiso calc 0.7195(12) C 1
H H34B 0.491032 0.878050 0.284386 0.069 Uiso calc 0.7195(12) C 1
H H34C 0.331546 0.836988 0.221551 0.069 Uiso calc 0.7195(12) C 1
C C35 0.12425(11) 0.57701(9) -0.05554(6) 0.0244(7) Uani d 0.7195(12) C 1
C C36 0.03477(17) 0.58012(13) -0.13155(8) 0.0288(8) Uani d 0.7195(12) C 1
H H36 0.032523 0.649751 -0.130650 0.035 Uiso calc 0.7195(12) C 1
C C37 -0.04984(16) 0.47801(15) -0.20768(7) 0.0264(8) Uani d 0.7195(12) C 1
H H37 -0.111558 0.477422 -0.260650 0.032 Uiso calc 0.7195(12) C 1
C C38 -0.04811(17) 0.37225(13) -0.20983(8) 0.0354(9) Uani d 0.7195(12) C 1
H H38 -0.109548 0.303410 -0.263525 0.042 Uiso calc 0.7195(12) C 1
C C39 0.04091(19) 0.36846(10) -0.13557(9) 0.0313(9) Uani d 0.7195(12) C 1
H H39 0.043377 0.298685 -0.137039 0.038 Uiso calc 0.7195(12) C 1
C C40 0.12734(12) 0.47218(8) -0.05802(6) 0.0239(7) Uani d 0.7195(12) C 1
S S4A 0.0421(3) 0.39830(19) -0.15751(16) 0.0311(2) Uani d 0.2805(12) C 2
N N7A 0.1945(4) 0.4857(2) 0.02976(17) 0.0211(5) Uani d 0.2805(12) C 2
N N8A 0.1597(4) 0.61691(18) -0.02063(18) 0.0223(6) Uani d 0.2805(12) C 2
C C33A 0.1366(2) 0.50973(18) -0.04389(15) 0.0231(7) Uani d 0.2805(12) C 2
C C34A -0.0100(5) 0.4769(3) -0.22092(19) 0.0458(12) Uani d 0.2805(12) C 2
H H34D 0.073521 0.533118 -0.220876 0.069 Uiso calc 0.2805(12) C 2
H H34E -0.062280 0.515944 -0.189389 0.069 Uiso calc 0.2805(12) C 2
H H34F -0.069224 0.424149 -0.286721 0.069 Uiso calc 0.2805(12) C 2
C C35A 0.2426(3) 0.6713(2) 0.07740(18) 0.0244(7) Uani d 0.2805(12) C 2
C C36A 0.3022(5) 0.7864(2) 0.1396(2) 0.0288(8) Uani d 0.2805(12) C 2
H H36A 0.287487 0.841980 0.119762 0.035 Uiso calc 0.2805(12) C 2
C C37A 0.3831(5) 0.8157(3) 0.2307(2) 0.0264(8) Uani d 0.2805(12) C 2
H H37A 0.424704 0.893413 0.274827 0.032 Uiso calc 0.2805(12) C 2
C C38A 0.4068(5) 0.7329(4) 0.26154(19) 0.0354(9) Uani d 0.2805(12) C 2
H H38A 0.464784 0.757051 0.324994 0.042 Uiso calc 0.2805(12) C 2
C C39A 0.3472(6) 0.6189(3) 0.20094(18) 0.0313(9) Uani d 0.2805(12) C 2
H H39A 0.361568 0.563534 0.221265 0.038 Uiso calc 0.2805(12) C 2
C C40A 0.2647(4) 0.5887(2) 0.10817(16) 0.0239(7) Uani d 0.2805(12) C 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'
O O 0.0106 0.0060 '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'
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
C7 S1 C8 . . 100.14(14) ?
C13 S2 C14 . . 99.88(16) ?
C10 O1 C11 . . 111.49(18) ?
C7 N1 C6 . . 103.9(2) ?
C7 N2 C1 . . 106.1(2) ?
C7 N2 C9 . . 127.7(2) ?
C1 N2 C9 . . 126.2(2) ?
C13 N3 C20 . . 106.6(2) ?
C13 N3 C12 . . 127.9(3) ?
C20 N3 C12 . . 125.5(2) ?
C13 N4 C15 . . 104.2(2) ?
N2 C1 C2 . . 131.7(2) ?
N2 C1 C6 . . 105.5(2) ?
C2 C1 C6 . . 122.7(2) ?
C3 C2 C1 . . 116.8(2) ?
C3 C2 H2 . . 121.6 ?
C1 C2 H2 . . 121.6 ?
C2 C3 C4 . . 121.0(3) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 122.1(3) ?
C5 C4 H4 . . 118.9 ?
C3 C4 H4 . . 118.9 ?
C6 C5 C4 . . 117.1(2) ?
C6 C5 H5 . . 121.5 ?
C4 C5 H5 . . 121.5 ?
C5 C6 C1 . . 120.2(2) ?
C5 C6 N1 . . 129.4(2) ?
C1 C6 N1 . . 110.3(2) ?
N1 C7 N2 . . 114.2(2) ?
N1 C7 S1 . . 126.1(2) ?
N2 C7 S1 . . 119.69(19) ?
S1 C8 H8A . . 109.5 ?
S1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
S1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C10 . . 110.6(2) ?
N2 C9 H9A . . 109.5 ?
C10 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
C10 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
O1 C10 C9 . . 108.1(2) ?
O1 C10 H10A . . 110.1 ?
C9 C10 H10A . . 110.1 ?
O1 C10 H10B . . 110.1 ?
C9 C10 H10B . . 110.1 ?
H10A C10 H10B . . 108.4 ?
O1 C11 C12 . . 108.8(2) ?
O1 C11 H11A . . 109.9 ?
C12 C11 H11A . . 109.9 ?
O1 C11 H11B . . 109.9 ?
C12 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
N3 C12 C11 . . 113.5(2) ?
N3 C12 H12A . . 108.9 ?
C11 C12 H12A . . 108.9 ?
N3 C12 H12B . . 108.9 ?
C11 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
N4 C13 N3 . . 113.6(3) ?
N4 C13 S2 . . 126.0(2) ?
N3 C13 S2 . . 120.4(2) ?
S2 C14 H14A . . 109.5 ?
S2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
S2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 N4 . . 130.1(3) ?
C16 C15 C20 . . 119.5(3) ?
N4 C15 C20 . . 110.5(3) ?
C17 C16 C15 . . 117.9(3) ?
C17 C16 H16 . . 121.1 ?
C15 C16 H16 . . 121.1 ?
C16 C17 C18 . . 122.0(3) ?
C16 C17 H17 . . 119.0 ?
C18 C17 H17 . . 119.0 ?
C19 C18 C17 . . 121.2(3) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C20 . . 116.5(3) ?
C18 C19 H19 . . 121.8 ?
C20 C19 H19 . . 121.8 ?
C19 C20 N3 . . 131.9(2) ?
C19 C20 C15 . . 123.0(3) ?
N3 C20 C15 . . 105.1(2) ?
C31 O2 C30 . . 110.7(2) ?
C27 S3 C28 . . 98.26(19) ?
C27 N5 C26 . . 104.2 ?
C27 N6 C21 . . 106.1 ?
C27 N6 C29 . . 129.48(13) ?
C21 N6 C29 . . 124.46(13) ?
N6 C21 C22 . . 131.6 ?
N6 C21 C26 . . 105.4 ?
C22 C21 C26 . . 123.0 ?
C23 C22 C21 . . 116.4 ?
C23 C22 H22 . . 121.8 ?
C21 C22 H22 . . 121.8 ?
C22 C23 C24 . . 121.4 ?
C22 C23 H23 . . 119.3 ?
C24 C23 H23 . . 119.3 ?
C25 C24 C23 . . 122.0 ?
C25 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
C24 C25 C26 . . 117.4 ?
C24 C25 H25 . . 121.3 ?
C26 C25 H25 . . 121.3 ?
C25 C26 N5 . . 129.7 ?
C25 C26 C21 . . 119.9 ?
N5 C26 C21 . . 110.3 ?
N5 C27 N6 . . 114.0 ?
N5 C27 S3 . . 126.5 ?
N6 C27 S3 . . 119.5 ?
S3 C28 H28A . . 109.5 ?
S3 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
S3 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27A S3A C28A . . 98.3(8) ?
C27A N5A C26A . . 104.2 ?
C29 N6A C27A . . 125.0(3) ?
C29 N6A C21A . . 127.8(3) ?
C27A N6A C21A . . 106.1 ?
N6A C21A C22A . . 131.6 ?
N6A C21A C26A . . 105.4 ?
C22A C21A C26A . . 123.0 ?
C23A C22A C21A . . 116.4 ?
C23A C22A H22A . . 121.8 ?
C21A C22A H22A . . 121.8 ?
C22A C23A C24A . . 121.4 ?
C22A C23A H23A . . 119.3 ?
C24A C23A H23A . . 119.3 ?
C25A C24A C23A . . 122.0 ?
C25A C24A H24A . . 119.0 ?
C23A C24A H24A . . 119.0 ?
C24A C25A C26A . . 117.4 ?
C24A C25A H25A . . 121.3 ?
C26A C25A H25A . . 121.3 ?
C25A C26A N5A . . 129.7 ?
C25A C26A C21A . . 119.9 ?
N5A C26A C21A . . 110.3 ?
N5A C27A N6A . . 114.0 ?
N5A C27A S3A . . 126.5 ?
N6A C27A S3A . . 119.5 ?
S3A C28A H28D . . 109.5 ?
S3A C28A H28E . . 109.5 ?
H28D C28A H28E . . 109.5 ?
S3A C28A H28F . . 109.5 ?
H28D C28A H28F . . 109.5 ?
H28E C28A H28F . . 109.5 ?
N6A C29 C30 . . 109.5(4) ?
N6 C29 C30 . . 116.4(2) ?
N6 C29 H29A . . 108.2 ?
C30 C29 H29A . . 108.2 ?
N6 C29 H29B . . 108.2 ?
C30 C29 H29B . . 108.2 ?
H29A C29 H29B . . 107.3 ?
O2 C30 C29 . . 110.0(2) ?
O2 C30 H30A . . 109.7 ?
C29 C30 H30A . . 109.7 ?
O2 C30 H30B . . 109.7 ?
C29 C30 H30B . . 109.7 ?
H30A C30 H30B . . 108.2 ?
O2 C31 C32 . . 110.8(2) ?
O2 C31 C32A . . 102.3(3) ?
O2 C31 H31A . . 109.5 ?
C32 C31 H31A . . 109.5 ?
O2 C31 H31B . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 108.1 ?
N7 C32 C31 . . 109.8(3) ?
N7 C32 H32A . . 109.7 ?
C31 C32 H32A . . 109.7 ?
N7 C32 H32B . . 109.7 ?
C31 C32 H32B . . 109.7 ?
H32A C32 H32B . . 108.2 ?
N7A C32A C31 . . 108.3(7) ?
N7A C32A H32C . . 110.0 ?
C31 C32A H32C . . 110.0 ?
N7A C32A H32D . . 110.0 ?
C31 C32A H32D . . 110.0 ?
H32C C32A H32D . . 108.4 ?
C33 S4 C34 . . 99.7 ?
C40 N7 C33 . . 105.9 ?
C40 N7 C32 . . 124.77(17) ?
C33 N7 C32 . . 129.05(17) ?
C33 N8 C35 . . 103.7 ?
N8 C33 N7 . . 115.1 ?
N8 C33 S4 . . 125.9 ?
N7 C33 S4 . . 119.0 ?
S4 C34 H34A . . 109.5 ?
S4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
S4 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 N8 . . 129.5 ?
C36 C35 C40 . . 121.0 ?
N8 C35 C40 . . 109.5 ?
C37 C36 C35 . . 117.0 ?
C37 C36 H36 . . 121.5 ?
C35 C36 H36 . . 121.5 ?
C36 C37 C38 . . 122.1 ?
C36 C37 H37 . . 118.9 ?
C38 C37 H37 . . 118.9 ?
C39 C38 C37 . . 121.3 ?
C39 C38 H38 . . 119.4 ?
C37 C38 H38 . . 119.4 ?
C38 C39 C40 . . 116.8 ?
C38 C39 H39 . . 121.6 ?
C40 C39 H39 . . 121.6 ?
N7 C40 C39 . . 132.2 ?
N7 C40 C35 . . 105.9 ?
C39 C40 C35 . . 121.8 ?
C33A S4A C34A . . 99.7 ?
C40A N7A C33A . . 105.9 ?
C40A N7A C32A . . 125.9(5) ?
C33A N7A C32A . . 127.7(5) ?
C33A N8A C35A . . 103.7 ?
N8A C33A N7A . . 115.1 ?
N8A C33A S4A . . 125.9 ?
N7A C33A S4A . . 119.0 ?
S4A C34A H34D . . 109.5 ?
S4A C34A H34E . . 109.5 ?
H34D C34A H34E . . 109.5 ?
S4A C34A H34F . . 109.5 ?
H34D C34A H34F . . 109.5 ?
H34E C34A H34F . . 109.5 ?
C36A C35A N8A . . 129.5 ?
C36A C35A C40A . . 121.0 ?
N8A C35A C40A . . 109.5 ?
C37A C36A C35A . . 117.0 ?
C37A C36A H36A . . 121.5 ?
C35A C36A H36A . . 121.5 ?
C36A C37A C38A . . 122.1 ?
C36A C37A H37A . . 118.9 ?
C38A C37A H37A . . 118.9 ?
C39A C38A C37A . . 121.3 ?
C39A C38A H38A . . 119.4 ?
C37A C38A H38A . . 119.4 ?
C38A C39A C40A . . 116.8 ?
C38A C39A H39A . . 121.6 ?
C40A C39A H39A . . 121.6 ?
N7A C40A C39A . . 132.2 ?
N7A C40A C35A . . 105.9 ?
C39A C40A C35A . . 121.8 ?
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
S1 C7 . 1.749(3) ?
S1 C8 . 1.805(3) ?
S2 C13 . 1.753(3) ?
S2 C14 . 1.805(3) ?
O1 C10 . 1.414(3) ?
O1 C11 . 1.423(3) ?
N1 C7 . 1.314(3) ?
N1 C6 . 1.402(3) ?
N2 C7 . 1.377(3) ?
N2 C1 . 1.383(3) ?
N2 C9 . 1.460(3) ?
N3 C13 . 1.371(4) ?
N3 C20 . 1.383(4) ?
N3 C12 . 1.457(3) ?
N4 C13 . 1.317(4) ?
N4 C15 . 1.393(4) ?
C1 C2 . 1.388(4) ?
C1 C6 . 1.402(3) ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.399(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.392(4) ?
C5 H5 . 0.9500 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.511(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.500(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.388(4) ?
C15 C20 . 1.402(4) ?
C16 C17 . 1.363(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.401(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.375(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.376(4) ?
C19 H19 . 0.9500 ?
O2 C31 . 1.418(3) ?
O2 C30 . 1.420(3) ?
S3 C27 . 1.7474 ?
S3 C28 . 1.798(5) ?
N5 C27 . 1.3103 ?
N5 C26 . 1.3998 ?
N6 C27 . 1.3808 ?
N6 C21 . 1.3843 ?
N6 C29 . 1.501(3) ?
C21 C22 . 1.3879 ?
C21 C26 . 1.4038 ?
C22 C23 . 1.3839 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.3994 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.3863 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.3930 ?
C25 H25 . 0.9500 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
S3A C27A . 1.7474 ?
S3A C28A . 1.799(5) ?
N5A C27A . 1.3103 ?
N5A C26A . 1.3998 ?
N6A C29 . 1.321(6) ?
N6A C27A . 1.3808 ?
N6A C21A . 1.3843 ?
C21A C22A . 1.3879 ?
C21A C26A . 1.4038 ?
C22A C23A . 1.3840 ?
C22A H22A . 0.9500 ?
C23A C24A . 1.3994 ?
C23A H23A . 0.9500 ?
C24A C25A . 1.3863 ?
C24A H24A . 0.9500 ?
C25A C26A . 1.3929 ?
C25A H25A . 0.9500 ?
C28A H28D . 0.9800 ?
C28A H28E . 0.9800 ?
C28A H28F . 0.9800 ?
C29 C30 . 1.508(4) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.495(5) ?
C31 C32A . 1.654(13) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 N7 . 1.449(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32A N7A . 1.449(4) ?
C32A H32C . 0.9900 ?
C32A H32D . 0.9900 ?
S4 C33 . 1.7540 ?
S4 C34 . 1.8152 ?
N7 C40 . 1.3773 ?
N7 C33 . 1.3868 ?
N8 C33 . 1.3081 ?
N8 C35 . 1.4206 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.3954 ?
C35 C40 . 1.4237 ?
C36 C37 . 1.3726 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.4330 ?
C37 H37 . 0.9500 ?
C38 C39 . 1.3777 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.3966 ?
C39 H39 . 0.9500 ?
S4A C33A . 1.7540 ?
S4A C34A . 1.8152 ?
N7A C40A . 1.3773 ?
N7A C33A . 1.3867 ?
N8A C33A . 1.3081 ?
N8A C35A . 1.4206 ?
C34A H34D . 0.9800 ?
C34A H34E . 0.9800 ?
C34A H34F . 0.9800 ?
C35A C36A . 1.3954 ?
C35A C40A . 1.4237 ?
C36A C37A . 1.3726 ?
C36A H36A . 0.9500 ?
C37A C38A . 1.4330 ?
C37A H37A . 0.9500 ?
C38A C39A . 1.3776 ?
C38A H38A . 0.9500 ?
C39A C40A . 1.3966 ?
C39A H39A . 0.9500 ?
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
C2 H2 Cg5 2_666 0.95 2.71 3.583(3) 153 y
C11 H11B Cg11 2_566 0.99 2.74 3.423(3) 126 y
C29 H29B Cg1 2_655 0.99 2.70 3.489(3) 137 y
C34 H34B N4 2_676 0.98 2.50 3.398(3) 153 y
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
C7 N2 C1 C2 . . . . -177.5(3) ?
C9 N2 C1 C2 . . . . 0.5(4) ?
C7 N2 C1 C6 . . . . 1.4(3) ?
C9 N2 C1 C6 . . . . 179.4(2) ?
N2 C1 C2 C3 . . . . 178.4(3) ?
C6 C1 C2 C3 . . . . -0.3(4) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C3 C4 C5 C6 . . . . -0.4(4) ?
C4 C5 C6 C1 . . . . 0.4(4) ?
C4 C5 C6 N1 . . . . -177.2(3) ?
N2 C1 C6 C5 . . . . -179.1(2) ?
C2 C1 C6 C5 . . . . -0.1(4) ?
N2 C1 C6 N1 . . . . -1.1(3) ?
C2 C1 C6 N1 . . . . 177.9(2) ?
C7 N1 C6 C5 . . . . 178.1(3) ?
C7 N1 C6 C1 . . . . 0.3(3) ?
C6 N1 C7 N2 . . . . 0.7(3) ?
C6 N1 C7 S1 . . . . -178.45(19) ?
C1 N2 C7 N1 . . . . -1.4(3) ?
C9 N2 C7 N1 . . . . -179.3(2) ?
C1 N2 C7 S1 . . . . 177.80(17) ?
C9 N2 C7 S1 . . . . -0.1(3) ?
C8 S1 C7 N1 . . . . -1.8(3) ?
C8 S1 C7 N2 . . . . 179.1(2) ?
C7 N2 C9 C10 . . . . 99.1(3) ?
C1 N2 C9 C10 . . . . -78.4(3) ?
C11 O1 C10 C9 . . . . -180.0(2) ?
N2 C9 C10 O1 . . . . -179.5(2) ?
C10 O1 C11 C12 . . . . 179.9(2) ?
C13 N3 C12 C11 . . . . 103.6(3) ?
C20 N3 C12 C11 . . . . -76.4(3) ?
O1 C11 C12 N3 . . . . -60.0(3) ?
C15 N4 C13 N3 . . . . 0.8(3) ?
C15 N4 C13 S2 . . . . -179.9(2) ?
C20 N3 C13 N4 . . . . -0.6(3) ?
C12 N3 C13 N4 . . . . 179.4(2) ?
C20 N3 C13 S2 . . . . -179.87(19) ?
C12 N3 C13 S2 . . . . 0.1(4) ?
C14 S2 C13 N4 . . . . -23.2(3) ?
C14 S2 C13 N3 . . . . 156.0(3) ?
C13 N4 C15 C16 . . . . 178.5(3) ?
C13 N4 C15 C20 . . . . -0.8(3) ?
N4 C15 C16 C17 . . . . -178.7(3) ?
C20 C15 C16 C17 . . . . 0.5(4) ?
C15 C16 C17 C18 . . . . -1.6(5) ?
C16 C17 C18 C19 . . . . 1.4(6) ?
C17 C18 C19 C20 . . . . -0.1(5) ?
C18 C19 C20 N3 . . . . 178.7(3) ?
C18 C19 C20 C15 . . . . -1.0(4) ?
C13 N3 C20 C19 . . . . -179.6(3) ?
C12 N3 C20 C19 . . . . 0.4(4) ?
C13 N3 C20 C15 . . . . 0.0(3) ?
C12 N3 C20 C15 . . . . -180.0(2) ?
C16 C15 C20 C19 . . . . 0.8(4) ?
N4 C15 C20 C19 . . . . -179.8(2) ?
C16 C15 C20 N3 . . . . -178.9(2) ?
N4 C15 C20 N3 . . . . 0.4(3) ?
C27 N6 C21 C22 . . . . -176.9 ?
C29 N6 C21 C22 . . . . 2.2(2) ?
C27 N6 C21 C26 . . . . 1.1 ?
C29 N6 C21 C26 . . . . -179.8(2) ?
N6 C21 C22 C23 . . . . 178.1 ?
C26 C21 C22 C23 . . . . 0.3 ?
C21 C22 C23 C24 . . . . 0.2 ?
C22 C23 C24 C25 . . . . -0.3 ?
C23 C24 C25 C26 . . . . -0.2 ?
C24 C25 C26 N5 . . . . -177.3 ?
C24 C25 C26 C21 . . . . 0.7 ?
C27 N5 C26 C25 . . . . 178.0 ?
C27 N5 C26 C21 . . . . -0.1 ?
N6 C21 C26 C25 . . . . -179.0 ?
C22 C21 C26 C25 . . . . -0.8 ?
N6 C21 C26 N5 . . . . -0.7 ?
C22 C21 C26 N5 . . . . 177.6 ?
C26 N5 C27 N6 . . . . 0.9 ?
C26 N5 C27 S3 . . . . -178.4 ?
C21 N6 C27 N5 . . . . -1.3 ?
C29 N6 C27 N5 . . . . 179.6(2) ?
C21 N6 C27 S3 . . . . 178.0 ?
C29 N6 C27 S3 . . . . -1.0(2) ?
C28 S3 C27 N5 . . . . -23.16(19) ?
C28 S3 C27 N6 . . . . 157.56(19) ?
C29 N6A C21A C22A . . . . 15.0(9) ?
C27A N6A C21A C22A . . . . -176.9 ?
C29 N6A C21A C26A . . . . -166.9(9) ?
C27A N6A C21A C26A . . . . 1.1 ?
N6A C21A C22A C23A . . . . 178.1 ?
C26A C21A C22A C23A . . . . 0.3 ?
C21A C22A C23A C24A . . . . 0.2 ?
C22A C23A C24A C25A . . . . -0.3 ?
C23A C24A C25A C26A . . . . -0.2 ?
C24A C25A C26A N5A . . . . -177.3 ?
C24A C25A C26A C21A . . . . 0.7 ?
C27A N5A C26A C25A . . . . 178.0 ?
C27A N5A C26A C21A . . . . -0.1 ?
N6A C21A C26A C25A . . . . -179.0 ?
C22A C21A C26A C25A . . . . -0.8 ?
N6A C21A C26A N5A . . . . -0.7 ?
C22A C21A C26A N5A . . . . 177.6 ?
C26A N5A C27A N6A . . . . 0.9 ?
C26A N5A C27A S3A . . . . -178.4 ?
C29 N6A C27A N5A . . . . 167.2(9) ?
C21A N6A C27A N5A . . . . -1.3 ?
C29 N6A C27A S3A . . . . -13.5(9) ?
C21A N6A C27A S3A . . . . 178.0 ?
C28A S3A C27A N5A . . . . -25.4(8) ?
C28A S3A C27A N6A . . . . 155.3(8) ?
C27A N6A C29 C30 . . . . 112.2(6) ?
C21A N6A C29 C30 . . . . -81.8(5) ?
C27 N6 C29 C30 . . . . 105.3(3) ?
C21 N6 C29 C30 . . . . -73.6(3) ?
C31 O2 C30 C29 . . . . -169.6(2) ?
N6A C29 C30 O2 . . . . -61.3(4) ?
N6 C29 C30 O2 . . . . -68.0(3) ?
C30 O2 C31 C32 . . . . -171.2(3) ?
C30 O2 C31 C32A . . . . 166.8(5) ?
O2 C31 C32 N7 . . . . -160.5(2) ?
O2 C31 C32A N7A . . . . 175.8(6) ?
C31 C32 N7 C40 . . . . 80.5(3) ?
C31 C32 N7 C33 . . . . -106.9(3) ?
C35 N8 C33 N7 . . . . 0.9 ?
C35 N8 C33 S4 . . . . -178.6 ?
C40 N7 C33 N8 . . . . -1.4 ?
C32 N7 C33 N8 . . . . -175.1(3) ?
C40 N7 C33 S4 . . . . 178.2 ?
C32 N7 C33 S4 . . . . 4.5(3) ?
C34 S4 C33 N8 . . . . -1.8 ?
C34 S4 C33 N7 . . . . 178.7 ?
C33 N8 C35 C36 . . . . 177.9 ?
C33 N8 C35 C40 . . . . -0.1 ?
N8 C35 C36 C37 . . . . -177.3 ?
C40 C35 C36 C37 . . . . 0.4 ?
C35 C36 C37 C38 . . . . 0.3 ?
C36 C37 C38 C39 . . . . -1.0 ?
C37 C38 C39 C40 . . . . 0.9 ?
C33 N7 C40 C39 . . . . -176.9 ?
C32 N7 C40 C39 . . . . -2.8(3) ?
C33 N7 C40 C35 . . . . 1.1 ?
C32 N7 C40 C35 . . . . 175.2(3) ?
C38 C39 C40 N7 . . . . 177.7 ?
C38 C39 C40 C35 . . . . -0.1 ?
C36 C35 C40 N7 . . . . -178.8 ?
N8 C35 C40 N7 . . . . -0.7 ?
C36 C35 C40 C39 . . . . -0.6 ?
N8 C35 C40 C39 . . . . 177.6 ?
C31 C32A N7A C40A . . . . -75.9(9) ?
C31 C32A N7A C33A . . . . 94.9(7) ?
C35A N8A C33A N7A . . . . 0.9 ?
C35A N8A C33A S4A . . . . -178.6 ?
C40A N7A C33A N8A . . . . -1.4 ?
C32A N7A C33A N8A . . . . -173.6(8) ?
C40A N7A C33A S4A . . . . 178.2 ?
C32A N7A C33A S4A . . . . 6.0(8) ?
C34A S4A C33A N8A . . . . -1.8 ?
C34A S4A C33A N7A . . . . 178.7 ?
C33A N8A C35A C36A . . . . 177.9 ?
C33A N8A C35A C40A . . . . -0.1 ?
N8A C35A C36A C37A . . . . -177.3 ?
C40A C35A C36A C37A . . . . 0.4 ?
C35A C36A C37A C38A . . . . 0.3 ?
C36A C37A C38A C39A . . . . -1.0 ?
C37A C38A C39A C40A . . . . 0.9 ?
C33A N7A C40A C39A . . . . -176.9 ?
C32A N7A C40A C39A . . . . -4.4(8) ?
C33A N7A C40A C35A . . . . 1.1 ?
C32A N7A C40A C35A . . . . 173.6(8) ?
C38A C39A C40A N7A . . . . 177.7 ?
C38A C39A C40A C35A . . . . -0.1 ?
C36A C35A C40A N7A . . . . -178.8 ?
N8A C35A C40A N7A . . . . -0.7 ?
C36A C35A C40A C39A . . . . -0.6 ?
N8A C35A C40A C39A . . . . 177.6 ?
