data_lsy2024072403_0m
_audit_creation_date               2024-08-19
_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           'C30 H30 N2 O2 S'
_chemical_formula_sum              'C30 H30 N2 O2 S'
_chemical_formula_weight           482.62
_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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     8.5994(2)
_cell_length_b                     11.1072(3)
_cell_length_c                     26.0801(8)
_cell_angle_alpha                  90
_cell_angle_beta                   96.6200(10)
_cell_angle_gamma                  90
_cell_volume                       2474.44(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9896
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        68.30
_cell_measurement_theta_min        3.41
_shelx_estimated_absorpt_T_max     0.612
_shelx_estimated_absorpt_T_min     0.585
_exptl_absorpt_coefficient_mu      1.397
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6638
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0854 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8814.
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      1.295
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1024
_exptl_crystal_size_max            0.43
_exptl_crystal_size_mid            0.4
_exptl_crystal_size_min            0.39
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0380
_diffrn_reflns_av_unetI/netI       0.0120
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              87014
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.422
_diffrn_reflns_theta_min           3.412
_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  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 venture microsource'
_diffrn_measurement_method         'ω and φ 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             1.01
_diffrn_source_power               0.0505
_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                  4272
_reflns_number_total               4544
_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           0.315
_refine_diff_density_min           -0.411
_refine_diff_density_rms           0.040
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       317
_refine_ls_number_reflns           4544
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0329
_refine_ls_R_factor_gt             0.0310
_refine_ls_restrained_S_all        1.039
_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)+(0.0346P)²+1.5610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0784
_refine_ls_wR_factor_ref           0.0795
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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 0.53743(3) 0.30246(3) 0.28261(2) 0.01454(9) Uani 1 1 d . . . . .
 O1 O 0.57934(11) 0.42825(8) 0.28607(4) 0.0199(2) Uani 1 1 d . . . . .
 O2 O 0.97658(11) 0.09972(10) 0.26509(4) 0.0255(2) Uani 1 1 d . . . . .
 N1 N 0.43344(12) 0.24233(10) 0.31770(4) 0.0161(2) Uani 1 1 d . . . . .
 N2 N 0.70798(12) 0.23131(10) 0.28466(4) 0.0165(2) Uani 1 1 d . . . . .
 C1 C 0.21001(16) -0.04678(13) 0.43634(6) 0.0228(3) Uani 1 1 d . . . . .
 H1 H 0.158566 -0.113277 0.449904 0.027 Uiso 1 1 calc R U . . .
 C2 C 0.30538(17) 0.02797(13) 0.46888(5) 0.0232(3) Uani 1 1 d . . . . .
 H2 H 0.318694 0.013036 0.504986 0.028 Uiso 1 1 calc R U . . .
 C3 C 0.38138(16) 0.12435(13) 0.44901(5) 0.0206(3) Uani 1 1 d . . . . .
 H3 H 0.446903 0.174522 0.471743 0.025 Uiso 1 1 calc R U . . .
 C4 C 0.36331(14) 0.14911(12) 0.39604(5) 0.0158(3) Uani 1 1 d . . . . .
 C5 C 0.44832(15) 0.25757(12) 0.37452(5) 0.0155(3) Uani 1 1 d . . . . .
 C6 C 0.44053(15) 0.27472(12) 0.21995(5) 0.0157(3) Uani 1 1 d . . . . .
 C7 C 0.32522(15) 0.18824(12) 0.21010(5) 0.0173(3) Uani 1 1 d . . . . .
 H7 H 0.292931 0.141473 0.237481 0.021 Uiso 1 1 calc R U . . .
 C8 C 0.25713(16) 0.17050(13) 0.15972(5) 0.0211(3) Uani 1 1 d . . . . .
 H8 H 0.176264 0.112401 0.153042 0.025 Uiso 1 1 calc R U . . .
 C9 C 0.30491(17) 0.23610(13) 0.11878(5) 0.0224(3) Uani 1 1 d . . . . .
 C10 C 0.2317(2) 0.21507(17) 0.06408(6) 0.0369(4) Uani 1 1 d . . . . .
 H10A H 0.204358 0.292623 0.047517 0.055 Uiso 1 1 calc R U . . .
 H10B H 0.136975 0.166198 0.064428 0.055 Uiso 1 1 calc R U . . .
 H10C H 0.306332 0.172758 0.044777 0.055 Uiso 1 1 calc R U . . .
 C11 C 0.49139(16) 0.34086(12) 0.17951(5) 0.0194(3) Uani 1 1 d . . . . .
 H11 H 0.571615 0.399439 0.186311 0.023 Uiso 1 1 calc R U . . .
 C12 C 0.42415(17) 0.32054(13) 0.12943(5) 0.0219(3) Uani 1 1 d . . . . .
 H12 H 0.459845 0.364823 0.101898 0.026 Uiso 1 1 calc R U . . .
 C13 C 0.83367(16) 0.28898(13) 0.25959(6) 0.0226(3) Uani 1 1 d . . . . .
 H13A H 0.841739 0.375264 0.269042 0.027 Uiso 1 1 calc R U . . .
 H13B H 0.811055 0.282769 0.221598 0.027 Uiso 1 1 calc R U . . .
 C14 C 0.98522(17) 0.22484(14) 0.27783(6) 0.0265(3) Uani 1 1 d . . . . .
 H14A H 1.071875 0.262325 0.261611 0.032 Uiso 1 1 calc R U . . .
 H14B H 1.008284 0.234032 0.315697 0.032 Uiso 1 1 calc R U . . .
 C15 C 0.85566(16) 0.04487(13) 0.29035(6) 0.0236(3) Uani 1 1 d . . . . .
 H15A H 0.880983 0.053386 0.328178 0.028 Uiso 1 1 calc R U . . .
 H15B H 0.850884 -0.042159 0.282122 0.028 Uiso 1 1 calc R U . . .
 C16 C 0.69757(16) 0.10147(12) 0.27387(5) 0.0203(3) Uani 1 1 d . . . . .
 H16A H 0.667321 0.087872 0.236532 0.024 Uiso 1 1 calc R U . . .
 H16B H 0.617027 0.064440 0.293083 0.024 Uiso 1 1 calc R U . . .
 C17 C 0.36096(15) 0.37321(12) 0.38835(5) 0.0164(3) Uani 1 1 d . . . . .
 C18 C 0.37583(16) 0.41690(13) 0.43886(5) 0.0224(3) Uani 1 1 d . . . . .
 H18 H 0.440996 0.375469 0.465001 0.027 Uiso 1 1 calc R U . . .
 C19 C 0.29710(17) 0.51979(14) 0.45156(6) 0.0274(3) Uani 1 1 d . . . . .
 H19 H 0.308310 0.547861 0.486194 0.033 Uiso 1 1 calc R U . . .
 C20 C 0.20212(18) 0.58175(13) 0.41385(6) 0.0277(3) Uani 1 1 d . . . . .
 H20 H 0.149775 0.653071 0.422363 0.033 Uiso 1 1 calc R U . . .
 C21 C 0.18424(17) 0.53874(13) 0.36368(6) 0.0249(3) Uani 1 1 d . . . . .
 H21 H 0.118403 0.580114 0.337697 0.030 Uiso 1 1 calc R U . . .
 C22 C 0.26252(15) 0.43507(12) 0.35128(5) 0.0194(3) Uani 1 1 d . . . . .
 H22 H 0.248480 0.405925 0.316812 0.023 Uiso 1 1 calc R U . . .
 C23 C 0.62221(15) 0.26004(13) 0.39782(5) 0.0178(3) Uani 1 1 d . . . . .
 C24 C 0.70276(16) 0.15290(14) 0.40940(5) 0.0220(3) Uani 1 1 d . . . . .
 H24 H 0.648667 0.078418 0.404749 0.026 Uiso 1 1 calc R U . . .
 C25 C 0.86131(17) 0.15332(16) 0.42767(6) 0.0285(3) Uani 1 1 d . . . . .
 H25 H 0.914021 0.079457 0.435924 0.034 Uiso 1 1 calc R U . . .
 C26 C 0.94254(17) 0.26087(16) 0.43387(6) 0.0307(4) Uani 1 1 d . . . . .
 H26 H 1.050827 0.261277 0.446279 0.037 Uiso 1 1 calc R U . . .
 C27 C 0.86417(17) 0.36788(16) 0.42177(6) 0.0295(3) Uani 1 1 d . . . . .
 H27 H 0.919429 0.441996 0.425562 0.035 Uiso 1 1 calc R U . . .
 C28 C 0.70479(16) 0.36781(14) 0.40406(5) 0.0225(3) Uani 1 1 d . . . . .
 H28 H 0.652202 0.441904 0.396188 0.027 Uiso 1 1 calc R U . . .
 C29 C 0.19058(16) -0.02344(12) 0.38384(6) 0.0214(3) Uani 1 1 d . . . . .
 H29 H 0.125398 -0.074207 0.361276 0.026 Uiso 1 1 calc R U . . .
 C30 C 0.26610(15) 0.07415(12) 0.36387(5) 0.0177(3) Uani 1 1 d . . . . .
 H30 H 0.250928 0.089608 0.327810 0.021 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 1.4431(10) . ?
 S1 N1 1.5073(11) . ?
 S1 N2 1.6614(11) . ?
 S1 C6 1.7737(13) . ?
 O2 C14 1.4289(18) . ?
 O2 C15 1.4298(18) . ?
 N1 C5 1.4822(16) . ?
 N2 C13 1.4727(17) . ?
 N2 C16 1.4701(17) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.386(2) . ?
 C1 C29 1.384(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.386(2) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.3996(19) . ?
 C4 C5 1.5476(18) . ?
 C4 C30 1.3908(19) . ?
 C5 C17 1.5514(18) . ?
 C5 C23 1.5481(17) . ?
 C6 C7 1.3832(19) . ?
 C6 C11 1.3964(19) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.3896(19) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.393(2) . ?
 C9 C10 1.510(2) . ?
 C9 C12 1.394(2) . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.385(2) . ?
 C12 H12 0.9500 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.513(2) . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.5145(19) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C17 C18 1.3958(19) . ?
 C17 C22 1.3909(19) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.388(2) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.387(2) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.385(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.391(2) . ?
 C22 H22 0.9500 . ?
 C23 C24 1.392(2) . ?
 C23 C28 1.392(2) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.392(2) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.384(2) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.385(2) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.395(2) . ?
 C28 H28 0.9500 . ?
 C29 H29 0.9500 . ?
 C29 C30 1.3950(19) . ?
 C30 H30 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 123.53(6) . . ?
 O1 S1 N2 104.20(6) . . ?
 O1 S1 C6 108.25(6) . . ?
 N1 S1 N2 110.67(6) . . ?
 N1 S1 C6 103.52(6) . . ?
 N2 S1 C6 105.44(6) . . ?
 C14 O2 C15 109.17(10) . . ?
 C5 N1 S1 124.58(9) . . ?
 C13 N2 S1 117.98(9) . . ?
 C16 N2 S1 115.24(9) . . ?
 C16 N2 C13 111.92(11) . . ?
 C2 C1 H1 120.4 . . ?
 C29 C1 H1 120.4 . . ?
 C29 C1 C2 119.25(13) . . ?
 C1 C2 H2 119.8 . . ?
 C3 C2 C1 120.33(13) . . ?
 C3 C2 H2 119.8 . . ?
 C2 C3 H3 119.4 . . ?
 C2 C3 C4 121.16(13) . . ?
 C4 C3 H3 119.4 . . ?
 C3 C4 C5 120.50(12) . . ?
 C30 C4 C3 117.94(12) . . ?
 C30 C4 C5 121.56(11) . . ?
 N1 C5 C4 106.48(10) . . ?
 N1 C5 C17 109.80(10) . . ?
 N1 C5 C23 111.26(10) . . ?
 C4 C5 C17 107.37(10) . . ?
 C4 C5 C23 110.29(10) . . ?
 C23 C5 C17 111.45(11) . . ?
 C7 C6 S1 122.84(10) . . ?
 C7 C6 C11 120.35(12) . . ?
 C11 C6 S1 116.73(10) . . ?
 C6 C7 H7 120.4 . . ?
 C6 C7 C8 119.27(12) . . ?
 C8 C7 H7 120.4 . . ?
 C7 C8 H8 119.3 . . ?
 C7 C8 C9 121.41(13) . . ?
 C9 C8 H8 119.3 . . ?
 C8 C9 C10 121.04(13) . . ?
 C8 C9 C12 118.33(13) . . ?
 C12 C9 C10 120.62(13) . . ?
 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 . . ?
 C6 C11 H11 120.2 . . ?
 C12 C11 C6 119.58(13) . . ?
 C12 C11 H11 120.2 . . ?
 C9 C12 H12 119.5 . . ?
 C11 C12 C9 121.01(13) . . ?
 C11 C12 H12 119.5 . . ?
 N2 C13 H13A 110.2 . . ?
 N2 C13 H13B 110.2 . . ?
 N2 C13 C14 107.78(11) . . ?
 H13A C13 H13B 108.5 . . ?
 C14 C13 H13A 110.2 . . ?
 C14 C13 H13B 110.2 . . ?
 O2 C14 C13 111.41(12) . . ?
 O2 C14 H14A 109.3 . . ?
 O2 C14 H14B 109.3 . . ?
 C13 C14 H14A 109.3 . . ?
 C13 C14 H14B 109.3 . . ?
 H14A C14 H14B 108.0 . . ?
 O2 C15 H15A 109.3 . . ?
 O2 C15 H15B 109.3 . . ?
 O2 C15 C16 111.66(12) . . ?
 H15A C15 H15B 107.9 . . ?
 C16 C15 H15A 109.3 . . ?
 C16 C15 H15B 109.3 . . ?
 N2 C16 C15 108.66(11) . . ?
 N2 C16 H16A 110.0 . . ?
 N2 C16 H16B 110.0 . . ?
 C15 C16 H16A 110.0 . . ?
 C15 C16 H16B 110.0 . . ?
 H16A C16 H16B 108.3 . . ?
 C18 C17 C5 120.87(12) . . ?
 C22 C17 C5 121.31(12) . . ?
 C22 C17 C18 117.80(13) . . ?
 C17 C18 H18 119.4 . . ?
 C19 C18 C17 121.16(13) . . ?
 C19 C18 H18 119.4 . . ?
 C18 C19 H19 119.9 . . ?
 C20 C19 C18 120.21(14) . . ?
 C20 C19 H19 119.9 . . ?
 C19 C20 H20 120.3 . . ?
 C21 C20 C19 119.41(14) . . ?
 C21 C20 H20 120.3 . . ?
 C20 C21 H21 120.0 . . ?
 C20 C21 C22 120.09(14) . . ?
 C22 C21 H21 120.0 . . ?
 C17 C22 H22 119.3 . . ?
 C21 C22 C17 121.30(13) . . ?
 C21 C22 H22 119.3 . . ?
 C24 C23 C5 120.25(12) . . ?
 C28 C23 C5 121.19(12) . . ?
 C28 C23 C24 118.38(12) . . ?
 C23 C24 H24 119.5 . . ?
 C25 C24 C23 120.97(14) . . ?
 C25 C24 H24 119.5 . . ?
 C24 C25 H25 119.9 . . ?
 C26 C25 C24 120.29(15) . . ?
 C26 C25 H25 119.9 . . ?
 C25 C26 H26 120.4 . . ?
 C25 C26 C27 119.24(13) . . ?
 C27 C26 H26 120.4 . . ?
 C26 C27 H27 119.7 . . ?
 C26 C27 C28 120.58(15) . . ?
 C28 C27 H27 119.7 . . ?
 C23 C28 C27 120.52(14) . . ?
 C23 C28 H28 119.7 . . ?
 C27 C28 H28 119.7 . . ?
 C1 C29 H29 119.8 . . ?
 C1 C29 C30 120.43(13) . . ?
 C30 C29 H29 119.8 . . ?
 C4 C30 C29 120.88(12) . . ?
 C4 C30 H30 119.6 . . ?
 C29 C30 H30 119.6 . . ?

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 -160.05(9) . . . . ?
 S1 N1 C5 C17 84.01(12) . . . . ?
 S1 N1 C5 C23 -39.85(15) . . . . ?
 S1 N2 C13 C14 166.01(9) . . . . ?
 S1 N2 C16 C15 -165.68(9) . . . . ?
 S1 C6 C7 C8 -178.76(10) . . . . ?
 S1 C6 C11 C12 177.83(10) . . . . ?
 O1 S1 N1 C5 -45.78(13) . . . . ?
 O1 S1 N2 C13 -35.24(11) . . . . ?
 O1 S1 N2 C16 -171.11(9) . . . . ?
 O1 S1 C6 C7 -148.82(11) . . . . ?
 O1 S1 C6 C11 34.30(12) . . . . ?
 O2 C15 C16 N2 -57.02(15) . . . . ?
 N1 S1 N2 C13 -170.03(10) . . . . ?
 N1 S1 N2 C16 54.10(11) . . . . ?
 N1 S1 C6 C7 -16.17(13) . . . . ?
 N1 S1 C6 C11 166.95(10) . . . . ?
 N1 C5 C17 C18 -170.87(12) . . . . ?
 N1 C5 C17 C22 10.72(16) . . . . ?
 N1 C5 C23 C24 -84.29(15) . . . . ?
 N1 C5 C23 C28 90.81(15) . . . . ?
 N2 S1 N1 C5 78.60(11) . . . . ?
 N2 S1 C6 C7 100.14(12) . . . . ?
 N2 S1 C6 C11 -76.75(11) . . . . ?
 N2 C13 C14 O2 59.31(15) . . . . ?
 C1 C2 C3 C4 0.4(2) . . . . ?
 C1 C29 C30 C4 0.6(2) . . . . ?
 C2 C1 C29 C30 0.0(2) . . . . ?
 C2 C3 C4 C5 179.65(12) . . . . ?
 C2 C3 C4 C30 0.23(19) . . . . ?
 C3 C4 C5 N1 167.73(11) . . . . ?
 C3 C4 C5 C17 -74.72(14) . . . . ?
 C3 C4 C5 C23 46.90(16) . . . . ?
 C3 C4 C30 C29 -0.74(19) . . . . ?
 C4 C5 C17 C18 73.76(15) . . . . ?
 C4 C5 C17 C22 -104.66(13) . . . . ?
 C4 C5 C23 C24 33.64(16) . . . . ?
 C4 C5 C23 C28 -151.26(12) . . . . ?
 C5 C4 C30 C29 179.85(12) . . . . ?
 C5 C17 C18 C19 -179.52(13) . . . . ?
 C5 C17 C22 C21 -179.99(12) . . . . ?
 C5 C23 C24 C25 176.41(12) . . . . ?
 C5 C23 C28 C27 -175.55(12) . . . . ?
 C6 S1 N1 C5 -168.86(10) . . . . ?
 C6 S1 N2 C13 78.65(11) . . . . ?
 C6 S1 N2 C16 -57.21(11) . . . . ?
 C6 C7 C8 C9 1.4(2) . . . . ?
 C6 C11 C12 C9 0.8(2) . . . . ?
 C7 C6 C11 C12 0.9(2) . . . . ?
 C7 C8 C9 C10 179.19(14) . . . . ?
 C7 C8 C9 C12 0.2(2) . . . . ?
 C8 C9 C12 C11 -1.4(2) . . . . ?
 C10 C9 C12 C11 179.66(14) . . . . ?
 C11 C6 C7 C8 -2.0(2) . . . . ?
 C13 N2 C16 C15 55.83(14) . . . . ?
 C14 O2 C15 C16 60.06(14) . . . . ?
 C15 O2 C14 C13 -61.45(15) . . . . ?
 C16 N2 C13 C14 -56.75(15) . . . . ?
 C17 C5 C23 C24 152.80(12) . . . . ?
 C17 C5 C23 C28 -32.10(17) . . . . ?
 C17 C18 C19 C20 -0.3(2) . . . . ?
 C18 C17 C22 C21 1.5(2) . . . . ?
 C18 C19 C20 C21 1.2(2) . . . . ?
 C19 C20 C21 C22 -0.7(2) . . . . ?
 C20 C21 C22 C17 -0.7(2) . . . . ?
 C22 C17 C18 C19 -1.0(2) . . . . ?
 C23 C5 C17 C18 -47.12(16) . . . . ?
 C23 C5 C17 C22 134.46(12) . . . . ?
 C23 C24 C25 C26 -1.1(2) . . . . ?
 C24 C23 C28 C27 -0.4(2) . . . . ?
 C24 C25 C26 C27 0.1(2) . . . . ?
 C25 C26 C27 C28 0.7(2) . . . . ?
 C26 C27 C28 C23 -0.6(2) . . . . ?
 C28 C23 C24 C25 1.2(2) . . . . ?
 C29 C1 C2 C3 -0.5(2) . . . . ?
 C30 C4 C5 N1 -12.87(16) . . . . ?
 C30 C4 C5 C17 104.69(13) . . . . ?
 C30 C4 C5 C23 -133.70(12) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
