data_lsy1128_1
_audit_creation_date               2024-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C33 H30 N2 O S'
_chemical_formula_sum              'C33 H30 N2 O S'
_chemical_formula_weight           502.65
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.4679(7)
_cell_length_b                     12.0255(9)
_cell_length_c                     13.0782(10)
_cell_angle_alpha                  108.106(3)
_cell_angle_beta                   109.861(3)
_cell_angle_gamma                  92.837(3)
_cell_volume                       1310.94(17)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9860
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        68.143
_cell_measurement_theta_min        3.834
_shelx_estimated_absorpt_T_max     0.718
_shelx_estimated_absorpt_T_min     0.679
_exptl_absorpt_coefficient_mu      1.313
_exptl_absorpt_correction_T_max    0.1665
_exptl_absorpt_correction_T_min    0.0650
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.3904.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.273
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               532
_exptl_crystal_size_max            0.32
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.27
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0337
_diffrn_reflns_av_unetI/netI       0.0240
_diffrn_reflns_Laue_measured_fraction_full  0.987
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              20935
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.983
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.310
_diffrn_reflns_theta_min           3.834
_diffrn_ambient_temperature        100.0(2)
_diffrn_detector                   'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CMOS area detector'
_diffrn_measured_fraction_theta_full  0.987
_diffrn_measured_fraction_theta_max  0.983
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 venture microsource'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4494
_reflns_number_total               4728
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         'Apex3 (Bruker 2018)'
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.321
_refine_diff_density_min           -0.372
_refine_diff_density_rms           0.037
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       336
_refine_ls_number_reflns           4728
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0373
_refine_ls_R_factor_gt             0.0359
_refine_ls_restrained_S_all        1.049
_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)+(0.0501P)²+0.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0971
_refine_ls_wR_factor_ref           0.0984
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
  C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.57506(4) 0.33498(3) 0.88091(3) 0.02978(11) Uani 1 1 d . . . . .
 O1 O 0.65459(11) 0.44390(9) 0.97858(9) 0.0337(2) Uani 1 1 d . . . . .
 N1 N 0.58951(13) 0.30807(10) 0.76536(10) 0.0316(3) Uani 1 1 d . . . . .
 N2 N 0.40189(14) 0.32952(11) 0.88296(11) 0.0332(3) Uani 1 1 d . . . . .
 H2 H 0.389524 0.385356 0.939835 0.040 Uiso 1 1 calc R U . . .
 C1 C 0.59239(19) 0.16051(14) 0.36769(14) 0.0394(3) Uani 1 1 d . . . . .
 H1 H 0.592789 0.111785 0.295054 0.047 Uiso 1 1 calc R U . . .
 C2 C 0.66069(19) 0.27905(14) 0.41555(14) 0.0401(4) Uani 1 1 d . . . . .
 H2A H 0.710542 0.311264 0.376484 0.048 Uiso 1 1 calc R U . . .
 C3 C 0.65664(17) 0.35114(14) 0.52050(14) 0.0364(3) Uani 1 1 d . . . . .
 H3 H 0.702508 0.432538 0.551761 0.044 Uiso 1 1 calc R U . . .
 C4 C 0.58636(16) 0.30571(13) 0.58036(12) 0.0316(3) Uani 1 1 d . . . . .
 C5 C 0.57045(16) 0.38450(12) 0.69325(12) 0.0312(3) Uani 1 1 d . . . . .
 C6 C 0.27120(16) 0.24488(13) 0.80327(12) 0.0324(3) Uani 1 1 d . . . . .
 C7 C 0.12966(17) 0.27594(14) 0.79813(14) 0.0371(3) Uani 1 1 d . . . . .
 H7 H 0.123819 0.353948 0.841764 0.045 Uiso 1 1 calc R U . . .
 C8 C -0.00240(18) 0.19328(15) 0.72955(15) 0.0400(3) Uani 1 1 d . . . . .
 H8 H -0.098216 0.216156 0.725495 0.048 Uiso 1 1 calc R U . . .
 C9 C 0.00190(18) 0.07741(14) 0.66637(13) 0.0374(3) Uani 1 1 d . . . . .
 C10 C -0.14103(19) -0.01476(16) 0.60097(15) 0.0446(4) Uani 1 1 d . . . . .
 H10A H -0.168343 -0.043446 0.655354 0.067 Uiso 1 1 calc R U . . .
 H10B H -0.123426 -0.081369 0.543368 0.067 Uiso 1 1 calc R U . . .
 H10C H -0.224337 0.020552 0.561627 0.067 Uiso 1 1 calc R U . . .
 C11 C 0.52384(19) 0.11411(14) 0.42675(14) 0.0393(3) Uani 1 1 d . . . . .
 H11 H 0.477810 0.032723 0.395004 0.047 Uiso 1 1 calc R U . . .
 C12 C 0.52163(17) 0.18548(13) 0.53225(13) 0.0356(3) Uani 1 1 d . . . . .
 H12 H 0.475248 0.151902 0.572394 0.043 Uiso 1 1 calc R U . . .
 C13 C 0.40991(16) 0.41914(12) 0.66691(13) 0.0319(3) Uani 1 1 d . . . . .
 C14 C 0.28852(18) 0.36166(14) 0.56194(14) 0.0372(3) Uani 1 1 d . . . . .
 H14 H 0.305636 0.304338 0.500489 0.045 Uiso 1 1 calc R U . . .
 C15 C 0.14234(18) 0.38735(15) 0.54614(15) 0.0424(4) Uani 1 1 d . . . . .
 H15 H 0.060719 0.347237 0.474168 0.051 Uiso 1 1 calc R U . . .
 C16 C 0.11501(18) 0.47089(15) 0.63451(15) 0.0408(4) Uani 1 1 d . . . . .
 H16 H 0.014797 0.486870 0.624202 0.049 Uiso 1 1 calc R U . . .
 C17 C 0.23569(18) 0.53088(14) 0.73817(14) 0.0375(3) Uani 1 1 d . . . . .
 H17 H 0.218573 0.589523 0.798751 0.045 Uiso 1 1 calc R U . . .
 C18 C 0.38160(17) 0.50556(13) 0.75382(13) 0.0347(3) Uani 1 1 d . . . . .
 H18 H 0.463499 0.547876 0.824981 0.042 Uiso 1 1 calc R U . . .
 C19 C 0.69777(16) 0.49436(13) 0.75227(12) 0.0323(3) Uani 1 1 d . . . . .
 C20 C 0.67717(18) 0.59505(13) 0.72133(14) 0.0371(3) Uani 1 1 d . . . . .
 H20 H 0.580520 0.598923 0.669380 0.045 Uiso 1 1 calc R U . . .
 C21 C 0.7968(2) 0.68995(14) 0.76579(15) 0.0424(4) Uani 1 1 d . . . . .
 H21 H 0.781692 0.757608 0.743159 0.051 Uiso 1 1 calc R U . . .
 C22 C 0.93760(19) 0.68638(14) 0.84274(15) 0.0430(4) Uani 1 1 d . . . . .
 H22 H 1.018993 0.751458 0.873352 0.052 Uiso 1 1 calc R U . . .
 C23 C 0.95897(18) 0.58709(14) 0.87480(14) 0.0396(3) Uani 1 1 d . . . . .
 H23 H 1.055069 0.584396 0.928265 0.047 Uiso 1 1 calc R U . . .
 C24 C 0.84064(17) 0.49175(13) 0.82915(13) 0.0350(3) Uani 1 1 d . . . . .
 H24 H 0.857169 0.423507 0.850602 0.042 Uiso 1 1 calc R U . . .
 C25 C 0.63698(16) 0.21170(12) 0.91995(12) 0.0314(3) Uani 1 1 d . . . . .
 C26 C 0.71270(17) 0.13623(13) 0.86153(13) 0.0351(3) Uani 1 1 d . . . . .
 H26 H 0.729365 0.148115 0.797745 0.042 Uiso 1 1 calc R U . . .
 C27 C 0.76374(18) 0.04343(14) 0.89712(13) 0.0375(3) Uani 1 1 d . . . . .
 H27 H 0.814995 -0.008396 0.856729 0.045 Uiso 1 1 calc R U . . .
 C28 C 0.74176(18) 0.02446(13) 0.99026(13) 0.0368(3) Uani 1 1 d . . . . .
 C29 C 0.7974(2) -0.07720(16) 1.02751(16) 0.0471(4) Uani 1 1 d . . . . .
 H29A H 0.715034 -0.146250 0.989529 0.071 Uiso 1 1 calc R U . . .
 H29B H 0.828902 -0.053854 1.111864 0.071 Uiso 1 1 calc R U . . .
 H29C H 0.884362 -0.097638 1.005373 0.071 Uiso 1 1 calc R U . . .
 C30 C 0.66526(18) 0.10148(14) 1.04750(14) 0.0383(3) Uani 1 1 d . . . . .
 H30 H 0.649024 0.089910 1.111550 0.046 Uiso 1 1 calc R U . . .
 C31 C 0.61253(17) 0.19432(13) 1.01305(13) 0.0355(3) Uani 1 1 d . . . . .
 H31 H 0.560127 0.245640 1.052728 0.043 Uiso 1 1 calc R U . . .
 C32 C 0.27762(17) 0.13180(13) 0.73548(13) 0.0354(3) Uani 1 1 d . . . . .
 H32 H 0.372752 0.110874 0.734573 0.043 Uiso 1 1 calc R U . . .
 C33 C 0.14347(18) 0.04951(14) 0.66894(13) 0.0371(3) Uani 1 1 d . . . . .
 H33 H 0.148890 -0.028032 0.623957 0.045 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 O1 1.4572(10) . ?
 S1 N1 1.4993(12) . ?
 S1 N2 1.6473(12) . ?
 S1 C25 1.7762(15) . ?
 N1 C5 1.4854(18) . ?
 N2 H2 0.8800 . ?
 N2 C6 1.4117(19) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.386(2) . ?
 C1 C11 1.379(2) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.392(2) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.392(2) . ?
 C4 C5 1.548(2) . ?
 C4 C12 1.395(2) . ?
 C5 C13 1.549(2) . ?
 C5 C19 1.5397(19) . ?
 C6 C7 1.394(2) . ?
 C6 C32 1.391(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.384(2) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.392(2) . ?
 C9 C10 1.506(2) . ?
 C9 C33 1.390(2) . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.388(2) . ?
 C12 H12 0.9500 . ?
 C13 C14 1.394(2) . ?
 C13 C18 1.394(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.393(2) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.385(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.386(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.390(2) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.394(2) . ?
 C19 C24 1.393(2) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.391(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.383(2) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.386(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.385(2) . ?
 C24 H24 0.9500 . ?
 C25 C26 1.388(2) . ?
 C25 C31 1.387(2) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.385(2) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.385(2) . ?
 C28 C29 1.506(2) . ?
 C28 C30 1.395(2) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.383(2) . ?
 C31 H31 0.9500 . ?
 C32 H32 0.9500 . ?
 C32 C33 1.393(2) . ?
 C33 H33 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 S1 N1 122.60(6) . . ?
 O1 S1 N2 100.99(6) . . ?
 O1 S1 C25 108.83(6) . . ?
 N1 S1 N2 117.50(7) . . ?
 N1 S1 C25 102.13(7) . . ?
 N2 S1 C25 103.17(7) . . ?
 C5 N1 S1 128.36(10) . . ?
 S1 N2 H2 116.5 . . ?
 C6 N2 S1 126.98(10) . . ?
 C6 N2 H2 116.5 . . ?
 C2 C1 H1 120.4 . . ?
 C11 C1 H1 120.4 . . ?
 C11 C1 C2 119.23(15) . . ?
 C1 C2 H2A 119.8 . . ?
 C1 C2 C3 120.35(15) . . ?
 C3 C2 H2A 119.8 . . ?
 C2 C3 H3 119.5 . . ?
 C2 C3 C4 120.97(14) . . ?
 C4 C3 H3 119.5 . . ?
 C3 C4 C5 122.55(13) . . ?
 C3 C4 C12 117.82(14) . . ?
 C12 C4 C5 119.54(13) . . ?
 N1 C5 C4 104.63(11) . . ?
 N1 C5 C13 109.48(11) . . ?
 N1 C5 C19 111.17(11) . . ?
 C4 C5 C13 110.63(11) . . ?
 C19 C5 C4 108.71(11) . . ?
 C19 C5 C13 111.97(11) . . ?
 C7 C6 N2 117.23(13) . . ?
 C32 C6 N2 123.39(14) . . ?
 C32 C6 C7 119.29(14) . . ?
 C6 C7 H7 119.9 . . ?
 C8 C7 C6 120.11(14) . . ?
 C8 C7 H7 119.9 . . ?
 C7 C8 H8 119.2 . . ?
 C7 C8 C9 121.55(15) . . ?
 C9 C8 H8 119.2 . . ?
 C8 C9 C10 121.07(15) . . ?
 C33 C9 C8 117.44(14) . . ?
 C33 C9 C10 121.46(15) . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C1 C11 H11 119.8 . . ?
 C1 C11 C12 120.46(15) . . ?
 C12 C11 H11 119.8 . . ?
 C4 C12 H12 119.4 . . ?
 C11 C12 C4 121.14(14) . . ?
 C11 C12 H12 119.4 . . ?
 C14 C13 C5 122.63(13) . . ?
 C14 C13 C18 118.07(14) . . ?
 C18 C13 C5 119.16(13) . . ?
 C13 C14 H14 119.6 . . ?
 C15 C14 C13 120.72(15) . . ?
 C15 C14 H14 119.6 . . ?
 C14 C15 H15 119.7 . . ?
 C16 C15 C14 120.56(15) . . ?
 C16 C15 H15 119.7 . . ?
 C15 C16 H16 120.4 . . ?
 C15 C16 C17 119.18(15) . . ?
 C17 C16 H16 120.4 . . ?
 C16 C17 H17 119.9 . . ?
 C16 C17 C18 120.26(15) . . ?
 C18 C17 H17 119.9 . . ?
 C13 C18 H18 119.4 . . ?
 C17 C18 C13 121.15(14) . . ?
 C17 C18 H18 119.4 . . ?
 C20 C19 C5 120.38(13) . . ?
 C24 C19 C5 121.06(13) . . ?
 C24 C19 C20 118.28(14) . . ?
 C19 C20 H20 119.7 . . ?
 C21 C20 C19 120.62(15) . . ?
 C21 C20 H20 119.7 . . ?
 C20 C21 H21 119.8 . . ?
 C22 C21 C20 120.40(15) . . ?
 C22 C21 H21 119.8 . . ?
 C21 C22 H22 120.3 . . ?
 C21 C22 C23 119.45(14) . . ?
 C23 C22 H22 120.3 . . ?
 C22 C23 H23 119.9 . . ?
 C24 C23 C22 120.21(15) . . ?
 C24 C23 H23 119.9 . . ?
 C19 C24 H24 119.5 . . ?
 C23 C24 C19 121.03(15) . . ?
 C23 C24 H24 119.5 . . ?
 C26 C25 S1 121.12(11) . . ?
 C31 C25 S1 118.52(11) . . ?
 C31 C25 C26 120.32(14) . . ?
 C25 C26 H26 120.3 . . ?
 C27 C26 C25 119.38(14) . . ?
 C27 C26 H26 120.3 . . ?
 C26 C27 H27 119.2 . . ?
 C26 C27 C28 121.52(14) . . ?
 C28 C27 H27 119.2 . . ?
 C27 C28 C29 120.85(14) . . ?
 C27 C28 C30 118.01(14) . . ?
 C30 C28 C29 121.14(14) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30 119.3 . . ?
 C31 C30 C28 121.46(14) . . ?
 C31 C30 H30 119.3 . . ?
 C25 C31 H31 120.3 . . ?
 C30 C31 C25 119.31(14) . . ?
 C30 C31 H31 120.3 . . ?
 C6 C32 H32 120.3 . . ?
 C6 C32 C33 119.46(14) . . ?
 C33 C32 H32 120.3 . . ?
 C9 C33 C32 121.97(15) . . ?
 C9 C33 H33 119.0 . . ?
 C32 C33 H33 119.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 N1 C5 C4 -175.66(10) . . . . ?
 S1 N1 C5 C13 -57.07(16) . . . . ?
 S1 N1 C5 C19 67.17(16) . . . . ?
 S1 N2 C6 C7 -160.21(12) . . . . ?
 S1 N2 C6 C32 23.2(2) . . . . ?
 S1 C25 C26 C27 177.82(11) . . . . ?
 S1 C25 C31 C30 -177.51(12) . . . . ?
 O1 S1 N1 C5 -50.83(15) . . . . ?
 O1 S1 N2 C6 176.55(12) . . . . ?
 O1 S1 C25 C26 -117.02(12) . . . . ?
 O1 S1 C25 C31 60.89(13) . . . . ?
 N1 S1 N2 C6 40.50(15) . . . . ?
 N1 S1 C25 C26 13.95(14) . . . . ?
 N1 S1 C25 C31 -168.15(12) . . . . ?
 N1 C5 C13 C14 -99.73(16) . . . . ?
 N1 C5 C13 C18 75.75(16) . . . . ?
 N1 C5 C19 C20 -158.99(13) . . . . ?
 N1 C5 C19 C24 27.23(18) . . . . ?
 N2 S1 N1 C5 75.20(13) . . . . ?
 N2 S1 C25 C26 136.32(12) . . . . ?
 N2 S1 C25 C31 -45.77(13) . . . . ?
 N2 C6 C7 C8 -174.22(14) . . . . ?
 N2 C6 C32 C33 172.77(14) . . . . ?
 C1 C2 C3 C4 1.0(2) . . . . ?
 C1 C11 C12 C4 0.9(2) . . . . ?
 C2 C1 C11 C12 0.7(2) . . . . ?
 C2 C3 C4 C5 -176.05(14) . . . . ?
 C2 C3 C4 C12 0.6(2) . . . . ?
 C3 C4 C5 N1 -143.92(13) . . . . ?
 C3 C4 C5 C13 98.27(16) . . . . ?
 C3 C4 C5 C19 -25.07(18) . . . . ?
 C3 C4 C12 C11 -1.6(2) . . . . ?
 C4 C5 C13 C14 15.07(19) . . . . ?
 C4 C5 C13 C18 -169.45(12) . . . . ?
 C4 C5 C19 C20 86.36(16) . . . . ?
 C4 C5 C19 C24 -87.43(16) . . . . ?
 C5 C4 C12 C11 175.21(14) . . . . ?
 C5 C13 C14 C15 173.44(14) . . . . ?
 C5 C13 C18 C17 -173.37(13) . . . . ?
 C5 C19 C20 C21 -173.59(14) . . . . ?
 C5 C19 C24 C23 174.60(13) . . . . ?
 C6 C7 C8 C9 1.4(2) . . . . ?
 C6 C32 C33 C9 1.2(2) . . . . ?
 C7 C6 C32 C33 -3.7(2) . . . . ?
 C7 C8 C9 C10 174.26(15) . . . . ?
 C7 C8 C9 C33 -3.9(2) . . . . ?
 C8 C9 C33 C32 2.6(2) . . . . ?
 C10 C9 C33 C32 -175.53(14) . . . . ?
 C11 C1 C2 C3 -1.7(2) . . . . ?
 C12 C4 C5 N1 39.46(17) . . . . ?
 C12 C4 C5 C13 -78.35(16) . . . . ?
 C12 C4 C5 C19 158.31(13) . . . . ?
 C13 C5 C19 C20 -36.17(18) . . . . ?
 C13 C5 C19 C24 150.04(13) . . . . ?
 C13 C14 C15 C16 0.2(2) . . . . ?
 C14 C13 C18 C17 2.3(2) . . . . ?
 C14 C15 C16 C17 1.5(2) . . . . ?
 C15 C16 C17 C18 -1.3(2) . . . . ?
 C16 C17 C18 C13 -0.6(2) . . . . ?
 C18 C13 C14 C15 -2.1(2) . . . . ?
 C19 C5 C13 C14 136.50(14) . . . . ?
 C19 C5 C13 C18 -48.02(17) . . . . ?
 C19 C20 C21 C22 -0.9(2) . . . . ?
 C20 C19 C24 C23 0.7(2) . . . . ?
 C20 C21 C22 C23 0.4(2) . . . . ?
 C21 C22 C23 C24 0.7(2) . . . . ?
 C22 C23 C24 C19 -1.2(2) . . . . ?
 C24 C19 C20 C21 0.4(2) . . . . ?
 C25 S1 N1 C5 -172.80(12) . . . . ?
 C25 S1 N2 C6 -70.92(13) . . . . ?
 C25 C26 C27 C28 -0.4(2) . . . . ?
 C26 C25 C31 C30 0.4(2) . . . . ?
 C26 C27 C28 C29 179.73(15) . . . . ?
 C26 C27 C28 C30 0.4(2) . . . . ?
 C27 C28 C30 C31 0.0(2) . . . . ?
 C28 C30 C31 C25 -0.4(2) . . . . ?
 C29 C28 C30 C31 -179.35(15) . . . . ?
 C31 C25 C26 C27 0.0(2) . . . . ?
 C32 C6 C7 C8 2.5(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
