data_241112zyd_3_muban
_audit_creation_date               2024-11-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_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
;
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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H25 N O S'
_chemical_formula_sum              'C24 H25 N O S'
_chemical_formula_weight           375.51
_chemical_absolute_configuration   rmad
_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' 0.0033 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'

_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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     6.1503(2)
_cell_length_b                     16.9911(7)
_cell_length_c                     20.2854(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2119.83(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5444
_cell_measurement_temperature      296
_cell_measurement_theta_max        24.610
_cell_measurement_theta_min        2.338
_shelx_estimated_absorpt_T_max     0.992
_shelx_estimated_absorpt_T_min     0.972
_exptl_absorpt_coefficient_mu      0.165
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6824
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.9152.
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      1.177
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               800
_exptl_crystal_size_max            0.17
_exptl_crystal_size_mid            0.17
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0596
_diffrn_reflns_av_unetI/netI       0.0620
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              19473
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.477
_diffrn_reflns_theta_min           2.599
_diffrn_ambient_temperature        296
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.735
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.992
_reflns_number_gt                  3025
_reflns_number_total               4822
_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 V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.264
_refine_diff_density_min           -0.186
_refine_diff_density_rms           0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 919 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.04(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       278
_refine_ls_number_reflns           4822
_refine_ls_number_restraints       75
_refine_ls_R_factor_all            0.1138
_refine_ls_R_factor_gt             0.0604
_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)+(0.0461P)²+0.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1172
_refine_ls_wR_factor_ref           0.1409
_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. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.02
 C14-C17 \\sim C14-C17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C16A \\sim C15 \\sim C15A \\sim C17 \\sim C17A \\sim C16: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C15A(H15D,H15E,
 H15F), C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.56495(19) 0.45928(7) 0.29233(6) 0.0644(3) Uani 1 1 d . . . . .
 O1 O 0.8933(7) 0.4491(2) 0.37865(17) 0.1003(12) Uani 1 1 d . . . . .
 N1 N 0.5909(7) 0.5213(2) 0.35404(17) 0.0706(10) Uani 1 1 d . . . . .
 C1 C 0.3731(8) 0.3863(3) 0.3228(2) 0.0676(12) Uani 1 1 d . . . . .
 H1A H 0.443275 0.354242 0.356124 0.081 Uiso 1 1 calc R U . . .
 H1B H 0.250858 0.412915 0.343266 0.081 Uiso 1 1 calc R U . . .
 C2 C 0.2917(8) 0.3343(2) 0.2682(2) 0.0598(11) Uani 1 1 d . . . . .
 C3 C 0.0928(8) 0.3493(3) 0.2392(2) 0.0720(13) Uani 1 1 d . . . . .
 H3 H 0.008622 0.391254 0.253930 0.086 Uiso 1 1 calc R U . . .
 C4 C 0.0184(8) 0.3025(3) 0.1887(2) 0.0822(15) Uani 1 1 d . . . . .
 H4 H -0.114893 0.313548 0.169156 0.099 Uiso 1 1 calc R U . . .
 C5 C 0.1375(11) 0.2402(3) 0.1670(3) 0.0850(16) Uani 1 1 d . . . . .
 H5 H 0.084915 0.208573 0.133124 0.102 Uiso 1 1 calc R U . . .
 C6 C 0.3338(10) 0.2244(3) 0.1949(2) 0.0805(15) Uani 1 1 d . . . . .
 H6 H 0.415963 0.182210 0.179636 0.097 Uiso 1 1 calc R U . . .
 C7 C 0.4123(8) 0.2707(2) 0.2459(2) 0.0705(12) Uani 1 1 d . . . . .
 H7 H 0.545858 0.259149 0.265048 0.085 Uiso 1 1 calc R U . . .
 C8 C 0.4034(7) 0.5135(2) 0.23671(19) 0.0576(11) Uani 1 1 d . . . . .
 C9 C 0.2417(8) 0.5638(3) 0.2550(2) 0.0764(14) Uani 1 1 d . . . . .
 H9 H 0.206846 0.569788 0.299283 0.092 Uiso 1 1 calc R U . . .
 C10 C 0.1302(8) 0.6057(3) 0.2080(2) 0.0758(13) Uani 1 1 d . . . . .
 H10 H 0.020289 0.639716 0.221495 0.091 Uiso 1 1 calc R U . . .
 C11 C 0.1749(8) 0.5994(3) 0.1413(2) 0.0601(11) Uani 1 1 d . . . . .
 C12 C 0.3381(9) 0.5465(3) 0.1247(2) 0.0777(14) Uani 1 1 d . . . . .
 H12 H 0.371027 0.539197 0.080326 0.093 Uiso 1 1 calc R U . . .
 C13 C 0.4530(8) 0.5047(3) 0.1709(2) 0.0738(13) Uani 1 1 d . . . . .
 H13 H 0.563357 0.470624 0.157915 0.089 Uiso 1 1 calc R U . . .
 C14 C 0.0593(10) 0.6471(3) 0.0890(2) 0.0757(13) Uani 1 1 d D U . . .
 C15 C 0.135(2) 0.7370(6) 0.0986(7) 0.105(4) Uani 0.535(9) 1 d D U P A 1
 H15A H 0.061267 0.769778 0.067177 0.157 Uiso 0.535(9) 1 calc R U P A 1
 H15B H 0.289191 0.740850 0.091872 0.157 Uiso 0.535(9) 1 calc R U P A 1
 H15C H 0.099866 0.754049 0.142422 0.157 Uiso 0.535(9) 1 calc R U P A 1
 C16 C 0.127(2) 0.6284(8) 0.0178(4) 0.103(4) Uani 0.535(9) 1 d D U P A 1
 H16A H 0.090956 0.574784 0.007696 0.155 Uiso 0.535(9) 1 calc R U P A 1
 H16B H 0.281368 0.635769 0.013192 0.155 Uiso 0.535(9) 1 calc R U P A 1
 H16C H 0.052312 0.662911 -0.011959 0.155 Uiso 0.535(9) 1 calc R U P A 1
 C17 C -0.178(2) 0.6456(11) 0.0975(8) 0.122(5) Uani 0.535(9) 1 d D U P A 1
 H17A H -0.231677 0.594104 0.086856 0.183 Uiso 0.535(9) 1 calc R U P A 1
 H17B H -0.243178 0.683720 0.068805 0.183 Uiso 0.535(9) 1 calc R U P A 1
 H17C H -0.213046 0.657868 0.142426 0.183 Uiso 0.535(9) 1 calc R U P A 1
 C18 C 0.7714(7) 0.5056(3) 0.3881(2) 0.0587(11) Uani 1 1 d . . . . .
 C19 C 0.8166(7) 0.5622(2) 0.44308(19) 0.0532(10) Uani 1 1 d . . . . .
 C20 C 1.0222(7) 0.5656(3) 0.4702(2) 0.0724(13) Uani 1 1 d . . . . .
 H20 H 1.130983 0.532630 0.454393 0.087 Uiso 1 1 calc R U . . .
 C21 C 1.0675(9) 0.6172(3) 0.5204(2) 0.0852(15) Uani 1 1 d . . . . .
 H21 H 1.206867 0.619221 0.538055 0.102 Uiso 1 1 calc R U . . .
 C22 C 0.9090(10) 0.6656(3) 0.5445(2) 0.0836(15) Uani 1 1 d . . . . .
 H22 H 0.940330 0.700117 0.578837 0.100 Uiso 1 1 calc R U . . .
 C23 C 0.7037(9) 0.6633(3) 0.5182(2) 0.0792(14) Uani 1 1 d . . . . .
 H23 H 0.595106 0.696011 0.534527 0.095 Uiso 1 1 calc R U . . .
 C24 C 0.6598(8) 0.6119(3) 0.4670(2) 0.0680(12) Uani 1 1 d . . . . .
 H24 H 0.521501 0.611095 0.448454 0.082 Uiso 1 1 calc R U . . .
 C15A C -0.135(3) 0.6954(9) 0.1180(8) 0.104(5) Uani 0.465(9) 1 d D U P A 2
 H15D H -0.207427 0.722975 0.083046 0.157 Uiso 0.465(9) 1 calc R U P A 2
 H15E H -0.080594 0.732690 0.149585 0.157 Uiso 0.465(9) 1 calc R U P A 2
 H15F H -0.235117 0.660370 0.139189 0.157 Uiso 0.465(9) 1 calc R U P A 2
 C17A C -0.054(2) 0.5862(8) 0.0422(6) 0.100(4) Uani 0.465(9) 1 d D U P A 2
 H17D H -0.147436 0.552542 0.067725 0.149 Uiso 0.465(9) 1 calc R U P A 2
 H17E H 0.054006 0.555003 0.020418 0.149 Uiso 0.465(9) 1 calc R U P A 2
 H17F H -0.139455 0.613765 0.009960 0.149 Uiso 0.465(9) 1 calc R U P A 2
 C16A C 0.210(3) 0.6968(11) 0.0533(9) 0.126(5) Uani 0.465(9) 1 d D U P A 2
 H16D H 0.131401 0.727639 0.021477 0.189 Uiso 0.465(9) 1 calc R U P A 2
 H16E H 0.314972 0.664649 0.031019 0.189 Uiso 0.465(9) 1 calc R U P A 2
 H16F H 0.282676 0.731243 0.083603 0.189 Uiso 0.465(9) 1 calc R U P A 2


_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 N1 1.644(3) . ?
 S1 C1 1.820(5) . ?
 S1 C8 1.763(4) . ?
 O1 C18 1.233(5) . ?
 N1 C18 1.334(5) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.502(6) . ?
 C2 C3 1.381(6) . ?
 C2 C7 1.387(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.376(6) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.360(7) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.360(8) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.386(6) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.363(6) . ?
 C8 C13 1.377(6) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.373(6) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.384(6) . ?
 C11 C12 1.389(6) . ?
 C11 C14 1.513(6) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.373(6) . ?
 C13 H13 0.9300 . ?
 C14 C15 1.609(12) . ?
 C14 C16 1.536(10) . ?
 C14 C17 1.468(14) . ?
 C14 C15A 1.564(14) . ?
 C14 C17A 1.568(12) . ?
 C14 C16A 1.448(14) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C18 C19 1.498(6) . ?
 C19 C20 1.381(6) . ?
 C19 C24 1.371(6) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.371(7) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.366(8) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.372(7) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.383(6) . ?
 C24 H24 0.9300 . ?
 C15A H15D 0.9600 . ?
 C15A H15E 0.9600 . ?
 C15A H15F 0.9600 . ?
 C17A H17D 0.9600 . ?
 C17A H17E 0.9600 . ?
 C17A H17F 0.9600 . ?
 C16A H16D 0.9600 . ?
 C16A H16E 0.9600 . ?
 C16A H16F 0.9600 . ?

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
 N1 S1 C1 103.9(2) . . ?
 N1 S1 C8 101.96(19) . . ?
 C8 S1 C1 102.0(2) . . ?
 C18 N1 S1 110.3(3) . . ?
 S1 C1 H1A 109.3 . . ?
 S1 C1 H1B 109.3 . . ?
 H1A C1 H1B 108.0 . . ?
 C2 C1 S1 111.5(3) . . ?
 C2 C1 H1A 109.3 . . ?
 C2 C1 H1B 109.3 . . ?
 C3 C2 C1 120.0(4) . . ?
 C3 C2 C7 118.5(4) . . ?
 C7 C2 C1 121.4(4) . . ?
 C2 C3 H3 119.8 . . ?
 C4 C3 C2 120.4(5) . . ?
 C4 C3 H3 119.8 . . ?
 C3 C4 H4 119.6 . . ?
 C5 C4 C3 120.8(5) . . ?
 C5 C4 H4 119.6 . . ?
 C4 C5 H5 120.1 . . ?
 C4 C5 C6 119.8(5) . . ?
 C6 C5 H5 120.1 . . ?
 C5 C6 H6 119.8 . . ?
 C5 C6 C7 120.5(5) . . ?
 C7 C6 H6 119.8 . . ?
 C2 C7 C6 120.0(5) . . ?
 C2 C7 H7 120.0 . . ?
 C6 C7 H7 120.0 . . ?
 C9 C8 S1 124.4(3) . . ?
 C9 C8 C13 119.5(4) . . ?
 C13 C8 S1 116.0(3) . . ?
 C8 C9 H9 119.9 . . ?
 C8 C9 C10 120.1(4) . . ?
 C10 C9 H9 119.9 . . ?
 C9 C10 H10 118.7 . . ?
 C9 C10 C11 122.6(4) . . ?
 C11 C10 H10 118.7 . . ?
 C10 C11 C12 115.6(4) . . ?
 C10 C11 C14 123.4(4) . . ?
 C12 C11 C14 121.0(4) . . ?
 C11 C12 H12 118.6 . . ?
 C13 C12 C11 122.7(4) . . ?
 C13 C12 H12 118.6 . . ?
 C8 C13 H13 120.3 . . ?
 C12 C13 C8 119.5(4) . . ?
 C12 C13 H13 120.3 . . ?
 C11 C14 C15 106.7(5) . . ?
 C11 C14 C16 114.9(6) . . ?
 C11 C14 C15A 112.1(7) . . ?
 C11 C14 C17A 106.3(6) . . ?
 C16 C14 C15 103.4(8) . . ?
 C17 C14 C11 112.0(7) . . ?
 C17 C14 C15 106.9(10) . . ?
 C17 C14 C16 112.2(9) . . ?
 C15A C14 C17A 103.5(9) . . ?
 C16A C14 C11 111.3(7) . . ?
 C16A C14 C15A 111.7(10) . . ?
 C16A C14 C17A 111.6(10) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C14 C17 H17A 109.5 . . ?
 C14 C17 H17B 109.5 . . ?
 C14 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 O1 C18 N1 125.5(4) . . ?
 O1 C18 C19 120.2(4) . . ?
 N1 C18 C19 114.3(4) . . ?
 C20 C19 C18 119.6(4) . . ?
 C24 C19 C18 121.9(4) . . ?
 C24 C19 C20 118.5(4) . . ?
 C19 C20 H20 119.7 . . ?
 C21 C20 C19 120.6(5) . . ?
 C21 C20 H20 119.7 . . ?
 C20 C21 H21 119.8 . . ?
 C22 C21 C20 120.4(5) . . ?
 C22 C21 H21 119.8 . . ?
 C21 C22 H22 120.0 . . ?
 C21 C22 C23 120.0(5) . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 H23 120.3 . . ?
 C22 C23 C24 119.4(5) . . ?
 C24 C23 H23 120.3 . . ?
 C19 C24 C23 121.1(4) . . ?
 C19 C24 H24 119.4 . . ?
 C23 C24 H24 119.4 . . ?
 C14 C15A H15D 109.5 . . ?
 C14 C15A H15E 109.5 . . ?
 C14 C15A H15F 109.5 . . ?
 H15D C15A H15E 109.5 . . ?
 H15D C15A H15F 109.5 . . ?
 H15E C15A H15F 109.5 . . ?
 C14 C17A H17D 109.5 . . ?
 C14 C17A H17E 109.5 . . ?
 C14 C17A H17F 109.5 . . ?
 H17D C17A H17E 109.5 . . ?
 H17D C17A H17F 109.5 . . ?
 H17E C17A H17F 109.5 . . ?
 C14 C16A H16D 109.5 . . ?
 C14 C16A H16E 109.5 . . ?
 C14 C16A H16F 109.5 . . ?
 H16D C16A H16E 109.5 . . ?
 H16D C16A H16F 109.5 . . ?
 H16E C16A H16F 109.5 . . ?

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 C18 O1 -5.6(6) . . . . ?
 S1 N1 C18 C19 176.5(3) . . . . ?
 S1 C1 C2 C3 -98.6(5) . . . . ?
 S1 C1 C2 C7 81.4(4) . . . . ?
 S1 C8 C9 C10 177.5(4) . . . . ?
 S1 C8 C13 C12 -178.3(4) . . . . ?
 O1 C18 C19 C20 19.2(6) . . . . ?
 O1 C18 C19 C24 -161.7(4) . . . . ?
 N1 S1 C1 C2 167.7(3) . . . . ?
 N1 S1 C8 C9 -35.8(4) . . . . ?
 N1 S1 C8 C13 142.3(4) . . . . ?
 N1 C18 C19 C20 -162.8(4) . . . . ?
 N1 C18 C19 C24 16.3(6) . . . . ?
 C1 S1 N1 C18 99.1(3) . . . . ?
 C1 S1 C8 C9 71.5(4) . . . . ?
 C1 S1 C8 C13 -110.5(4) . . . . ?
 C1 C2 C3 C4 179.2(4) . . . . ?
 C1 C2 C7 C6 -179.2(4) . . . . ?
 C2 C3 C4 C5 0.8(7) . . . . ?
 C3 C2 C7 C6 0.8(6) . . . . ?
 C3 C4 C5 C6 -0.8(8) . . . . ?
 C4 C5 C6 C7 0.8(8) . . . . ?
 C5 C6 C7 C2 -0.8(7) . . . . ?
 C7 C2 C3 C4 -0.8(7) . . . . ?
 C8 S1 N1 C18 -155.1(3) . . . . ?
 C8 S1 C1 C2 62.0(4) . . . . ?
 C8 C9 C10 C11 -0.1(8) . . . . ?
 C9 C8 C13 C12 -0.2(7) . . . . ?
 C9 C10 C11 C12 1.1(7) . . . . ?
 C9 C10 C11 C14 -177.8(5) . . . . ?
 C10 C11 C12 C13 -1.8(7) . . . . ?
 C10 C11 C14 C15 68.5(9) . . . . ?
 C10 C11 C14 C16 -177.6(8) . . . . ?
 C10 C11 C14 C17 -48.1(11) . . . . ?
 C10 C11 C14 C15A -7.4(10) . . . . ?
 C10 C11 C14 C17A -119.9(8) . . . . ?
 C10 C11 C14 C16A 118.4(11) . . . . ?
 C11 C12 C13 C8 1.4(8) . . . . ?
 C12 C11 C14 C15 -110.4(8) . . . . ?
 C12 C11 C14 C16 3.5(9) . . . . ?
 C12 C11 C14 C17 133.0(10) . . . . ?
 C12 C11 C14 C15A 173.7(9) . . . . ?
 C12 C11 C14 C17A 61.2(8) . . . . ?
 C12 C11 C14 C16A -60.5(11) . . . . ?
 C13 C8 C9 C10 -0.4(7) . . . . ?
 C14 C11 C12 C13 177.2(5) . . . . ?
 C18 C19 C20 C21 179.7(4) . . . . ?
 C18 C19 C24 C23 179.4(4) . . . . ?
 C19 C20 C21 C22 0.5(8) . . . . ?
 C20 C19 C24 C23 -1.5(7) . . . . ?
 C20 C21 C22 C23 -0.6(8) . . . . ?
 C21 C22 C23 C24 -0.3(8) . . . . ?
 C22 C23 C24 C19 1.3(7) . . . . ?
 C24 C19 C20 C21 0.6(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
