data_20220110-hjp-3195
_audit_creation_date               2022-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_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           'C33 H26 N2 O S'
_chemical_formula_sum              'C33 H26 N2 O S'
_chemical_formula_weight           498.62
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C41 H43 N O3'
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        '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                     8.8644(3)
_cell_length_b                     9.5173(3)
_cell_length_c                     30.8497(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90.765(3)
_cell_angle_gamma                  90
_cell_volume                       2602.41(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7314
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        26.7490
_cell_measurement_theta_min        3.7380
_shelx_estimated_absorpt_T_max     0.960
_shelx_estimated_absorpt_T_min     0.950
_exptl_absorpt_coefficient_mu      0.154
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.43697
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_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               1048
_exptl_crystal_size_max            0.34
_exptl_crystal_size_mid            0.31
_exptl_crystal_size_min            0.27
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0342
_diffrn_reflns_av_unetI/netI       0.0372
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.890
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -41
_diffrn_reflns_number              22594
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.890
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.102
_diffrn_reflns_theta_min           3.395
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0892
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -7.00  39.00   1.00   13.50    --   18.74  77.00-180.00   46
  2  ω     17.00  60.00   1.00   13.50    --   18.74 -99.00-120.00   43
  3  ω     -8.00  39.00   1.00   13.50    --   18.74  77.00  60.00   47
  4  ω    -41.00   3.00   1.00   13.50    --  -18.85 -57.00 -60.00   44
  5  ω    -12.00  14.00   1.00   13.50    --  -18.85  77.00 -60.00   26
  6  ω    -80.00   6.00   1.00   13.50    --  -18.85 -38.00-120.00   86
  7  ω    -67.00  53.00   1.00   13.50    --  -18.85   0.00  90.00  120
  8  ω    -90.00 -60.00   1.00   13.50    --  -18.85 178.00 -90.00   30
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0350100000
_diffrn_orient_matrix_UB_12        0.0573879000
_diffrn_orient_matrix_UB_13        -0.0105374000
_diffrn_orient_matrix_UB_21        0.0370617000
_diffrn_orient_matrix_UB_22        -0.0473522000
_diffrn_orient_matrix_UB_23        -0.0140728000
_diffrn_orient_matrix_UB_31        -0.0616881000
_diffrn_orient_matrix_UB_32        0.0041348000
_diffrn_orient_matrix_UB_33        -0.0148241000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4138
_reflns_number_total               6201
_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         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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           0.205
_refine_diff_density_min           -0.384
_refine_diff_density_rms           0.042
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.069
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       334
_refine_ls_number_reflns           6201
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0879
_refine_ls_R_factor_gt             0.0567
_refine_ls_restrained_S_all        1.069
_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)+(0.0447P)²+1.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1309
_refine_ls_wR_factor_ref           0.1483
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C15(H15A,H15B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C29(H29), C20(H20), C33(H33), C18(H18), C19(H19),
 C10(H10), C30(H30), C11(H11), C14(H14), C32(H32), C31(H31), C12(H12), C13(H13),
  C4(H4), C2(H2), C1(H1), C3(H3)
;
_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 0.26577(9) 0.43324(8) 0.47016(2) 0.0690(2) Uani 1 1 d . . . . .
 N2 N 0.44324(18) 0.07575(17) 0.31236(5) 0.0388(4) Uani 1 1 d . . . . .
 O1 O 0.0452(2) 0.3217(2) 0.51368(6) 0.0761(6) Uani 1 1 d . . . . .
 N1 N 0.0603(2) 0.2305(2) 0.44634(7) 0.0642(6) Uani 1 1 d . . . . .
 C22 C 0.5929(2) 0.1223(2) 0.31512(6) 0.0392(4) Uani 1 1 d . . . . .
 C9 C 0.4269(2) 0.5125(2) 0.40212(6) 0.0429(5) Uani 1 1 d . . . . .
 C17 C 0.3692(2) 0.1132(2) 0.35112(7) 0.0424(5) Uani 1 1 d . . . . .
 C28 C 0.8545(2) 0.0065(2) 0.22266(7) 0.0424(5) Uani 1 1 d . . . . .
 C16 C 0.4718(2) 0.1868(2) 0.37736(7) 0.0427(5) Uani 1 1 d . . . . .
 C25 C 0.7210(2) 0.0093(2) 0.25092(7) 0.0426(5) Uani 1 1 d . . . . .
 C24 C 0.7121(2) 0.0982(2) 0.28472(7) 0.0425(5) Uani 1 1 d . . . . .
 H24 H 0.797449 0.153458 0.289221 0.051 Uiso 1 1 calc R U . . .
 C23 C 0.6065(2) 0.1918(2) 0.35474(7) 0.0448(5) Uani 1 1 d . . . . .
 H23 H 0.694024 0.235765 0.364732 0.054 Uiso 1 1 calc R U . . .
 C21 C 0.3630(2) 0.0144(2) 0.27822(7) 0.0416(5) Uani 1 1 d . . . . .
 C8 C 0.3425(3) 0.3833(2) 0.41731(7) 0.0456(5) Uani 1 1 d . . . . .
 H8 H 0.257803 0.366680 0.397232 0.055 Uiso 1 1 calc R U . . .
 C29 C 0.8935(2) -0.1145(2) 0.19969(7) 0.0491(5) Uani 1 1 d . . . . .
 H29 H 0.839702 -0.196991 0.204313 0.059 Uiso 1 1 calc R U . . .
 C20 C 0.2166(2) -0.0209(2) 0.28450(8) 0.0497(5) Uani 1 1 d . . . . .
 H20 H 0.162995 -0.064378 0.262122 0.060 Uiso 1 1 calc R U . . .
 C27 C 0.4398(2) -0.0080(2) 0.23623(7) 0.0483(5) Uani 1 1 d . . . . .
 H27A H 0.456596 0.082878 0.222924 0.058 Uiso 1 1 calc R U . . .
 H27B H 0.372364 -0.060458 0.217214 0.058 Uiso 1 1 calc R U . . .
 C33 C 0.9423(3) 0.1258(3) 0.21559(8) 0.0530(6) Uani 1 1 d . . . . .
 H33 H 0.920962 0.207857 0.230672 0.064 Uiso 1 1 calc R U . . .
 C15 C 0.4350(3) 0.2474(2) 0.42081(7) 0.0501(5) Uani 1 1 d . . . . .
 H15A H 0.528148 0.266633 0.436576 0.060 Uiso 1 1 calc R U . . .
 H15B H 0.378643 0.178685 0.437219 0.060 Uiso 1 1 calc R U . . .
 C18 C 0.2179(2) 0.0736(2) 0.35664(8) 0.0505(5) Uani 1 1 d . . . . .
 H18 H 0.169378 0.093434 0.382473 0.061 Uiso 1 1 calc R U . . .
 C26 C 0.5907(2) -0.0858(2) 0.23893(8) 0.0526(6) Uani 1 1 d . . . . .
 H26A H 0.583731 -0.160080 0.260338 0.063 Uiso 1 1 calc R U . . .
 H26B H 0.610459 -0.129217 0.211127 0.063 Uiso 1 1 calc R U . . .
 C19 C 0.1429(3) 0.0064(3) 0.32415(8) 0.0557(6) Uani 1 1 d . . . . .
 H19 H 0.043432 -0.021778 0.327841 0.067 Uiso 1 1 calc R U . . .
 C10 C 0.3609(3) 0.6009(2) 0.37158(7) 0.0531(6) Uani 1 1 d . . . . .
 H10 H 0.268045 0.577001 0.359287 0.064 Uiso 1 1 calc R U . . .
 C30 C 1.0097(3) -0.1149(3) 0.17034(8) 0.0592(6) Uani 1 1 d . . . . .
 H30 H 1.031659 -0.196240 0.154979 0.071 Uiso 1 1 calc R U . . .
 C7 C 0.1155(3) 0.3169(3) 0.47399(8) 0.0610(7) Uani 1 1 d . . . . .
 C11 C 0.4304(3) 0.7233(3) 0.35915(9) 0.0662(7) Uani 1 1 d . . . . .
 H11 H 0.384881 0.780491 0.338304 0.079 Uiso 1 1 calc R U . . .
 C5 C -0.0627(3) 0.1678(3) 0.46788(9) 0.0648(7) Uani 1 1 d . . . . .
 C14 C 0.5644(3) 0.5512(3) 0.41963(9) 0.0646(7) Uani 1 1 d . . . . .
 H14 H 0.611856 0.493145 0.439883 0.077 Uiso 1 1 calc R U . . .
 C32 C 1.0606(3) 0.1250(3) 0.18667(9) 0.0663(7) Uani 1 1 d . . . . .
 H32 H 1.118075 0.205584 0.182698 0.080 Uiso 1 1 calc R U . . .
 C31 C 1.0927(3) 0.0047(3) 0.16382(9) 0.0688(7) Uani 1 1 d . . . . .
 H31 H 1.170760 0.004426 0.143965 0.083 Uiso 1 1 calc R U . . .
 C6 C -0.0712(3) 0.2250(3) 0.50866(10) 0.0701(8) Uani 1 1 d . . . . .
 C12 C 0.5659(4) 0.7616(3) 0.37725(10) 0.0723(8) Uani 1 1 d . . . . .
 H12 H 0.612052 0.845153 0.369129 0.087 Uiso 1 1 calc R U . . .
 C13 C 0.6330(3) 0.6760(3) 0.40734(11) 0.0787(8) Uani 1 1 d . . . . .
 H13 H 0.725265 0.701420 0.419707 0.094 Uiso 1 1 calc R U . . .
 C4 C -0.1657(3) 0.0666(4) 0.45486(12) 0.0835(9) Uani 1 1 d . . . . .
 H4 H -0.161950 0.026094 0.427467 0.100 Uiso 1 1 calc R U . . .
 C2 C -0.2813(4) 0.0889(4) 0.52477(15) 0.0998(13) Uani 1 1 d . . . . .
 H2 H -0.357653 0.061268 0.543319 0.120 Uiso 1 1 calc R U . . .
 C1 C -0.1788(4) 0.1894(4) 0.53894(12) 0.0949(11) Uani 1 1 d . . . . .
 H1 H -0.181916 0.229549 0.566399 0.114 Uiso 1 1 calc R U . . .
 C3 C -0.2745(4) 0.0282(4) 0.48427(15) 0.0950(11) Uani 1 1 d . . . . .
 H3 H -0.344853 -0.040132 0.476543 0.114 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 C8 1.838(2) . ?
 S1 C7 1.737(3) . ?
 N2 C22 1.400(2) . ?
 N2 C17 1.417(3) . ?
 N2 C21 1.391(2) . ?
 O1 C7 1.382(3) . ?
 O1 C6 1.390(3) . ?
 N1 C7 1.278(3) . ?
 N1 C5 1.417(3) . ?
 C22 C24 1.441(3) . ?
 C22 C23 1.394(3) . ?
 C9 C8 1.516(3) . ?
 C9 C10 1.387(3) . ?
 C9 C14 1.377(3) . ?
 C17 C16 1.398(3) . ?
 C17 C18 1.406(3) . ?
 C28 C25 1.479(3) . ?
 C28 C29 1.398(3) . ?
 C28 C33 1.395(3) . ?
 C16 C23 1.392(3) . ?
 C16 C15 1.499(3) . ?
 C25 C24 1.346(3) . ?
 C25 C26 1.510(3) . ?
 C24 H24 0.9300 . ?
 C23 H23 0.9300 . ?
 C21 C20 1.357(3) . ?
 C21 C27 1.487(3) . ?
 C8 H8 0.9800 . ?
 C8 C15 1.534(3) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.381(3) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.418(3) . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C26 1.530(3) . ?
 C33 H33 0.9300 . ?
 C33 C32 1.386(3) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C18 H18 0.9300 . ?
 C18 C19 1.356(3) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C19 H19 0.9300 . ?
 C10 H10 0.9300 . ?
 C10 C11 1.375(3) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.371(4) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.368(4) . ?
 C5 C6 1.374(4) . ?
 C5 C4 1.383(4) . ?
 C14 H14 0.9300 . ?
 C14 C13 1.390(4) . ?
 C32 H32 0.9300 . ?
 C32 C31 1.377(4) . ?
 C31 H31 0.9300 . ?
 C6 C1 1.385(4) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.365(4) . ?
 C13 H13 0.9300 . ?
 C4 H4 0.9300 . ?
 C4 C3 1.382(4) . ?
 C2 H2 0.9300 . ?
 C2 C1 1.386(5) . ?
 C2 C3 1.378(5) . ?
 C1 H1 0.9300 . ?
 C3 H3 0.9300 . ?

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
 C7 S1 C8 100.89(11) . . ?
 C22 N2 C17 108.56(16) . . ?
 C21 N2 C22 130.77(17) . . ?
 C21 N2 C17 120.43(17) . . ?
 C7 O1 C6 102.8(2) . . ?
 C7 N1 C5 104.4(2) . . ?
 N2 C22 C24 127.79(18) . . ?
 C23 C22 N2 105.95(17) . . ?
 C23 C22 C24 126.19(18) . . ?
 C10 C9 C8 119.8(2) . . ?
 C14 C9 C8 122.2(2) . . ?
 C14 C9 C10 117.9(2) . . ?
 C16 C17 N2 108.02(17) . . ?
 C16 C17 C18 132.7(2) . . ?
 C18 C17 N2 119.23(19) . . ?
 C29 C28 C25 121.2(2) . . ?
 C33 C28 C25 122.00(19) . . ?
 C33 C28 C29 116.7(2) . . ?
 C17 C16 C15 124.3(2) . . ?
 C23 C16 C17 106.43(18) . . ?
 C23 C16 C15 129.3(2) . . ?
 C28 C25 C26 117.38(18) . . ?
 C24 C25 C28 121.57(19) . . ?
 C24 C25 C26 120.95(19) . . ?
 C22 C24 H24 114.5 . . ?
 C25 C24 C22 130.9(2) . . ?
 C25 C24 H24 114.5 . . ?
 C22 C23 H23 124.5 . . ?
 C16 C23 C22 111.00(19) . . ?
 C16 C23 H23 124.5 . . ?
 N2 C21 C27 119.00(18) . . ?
 C20 C21 N2 118.4(2) . . ?
 C20 C21 C27 122.6(2) . . ?
 S1 C8 H8 108.2 . . ?
 C9 C8 S1 104.73(14) . . ?
 C9 C8 H8 108.2 . . ?
 C9 C8 C15 116.12(18) . . ?
 C15 C8 S1 111.06(14) . . ?
 C15 C8 H8 108.2 . . ?
 C28 C29 H29 119.1 . . ?
 C30 C29 C28 121.7(2) . . ?
 C30 C29 H29 119.1 . . ?
 C21 C20 H20 119.0 . . ?
 C21 C20 C19 122.0(2) . . ?
 C19 C20 H20 119.0 . . ?
 C21 C27 H27A 108.4 . . ?
 C21 C27 H27B 108.4 . . ?
 C21 C27 C26 115.59(19) . . ?
 H27A C27 H27B 107.4 . . ?
 C26 C27 H27A 108.4 . . ?
 C26 C27 H27B 108.4 . . ?
 C28 C33 H33 119.2 . . ?
 C32 C33 C28 121.7(2) . . ?
 C32 C33 H33 119.2 . . ?
 C16 C15 C8 112.58(17) . . ?
 C16 C15 H15A 109.1 . . ?
 C16 C15 H15B 109.1 . . ?
 C8 C15 H15A 109.1 . . ?
 C8 C15 H15B 109.1 . . ?
 H15A C15 H15B 107.8 . . ?
 C17 C18 H18 120.1 . . ?
 C19 C18 C17 119.7(2) . . ?
 C19 C18 H18 120.1 . . ?
 C25 C26 C27 112.88(18) . . ?
 C25 C26 H26A 109.0 . . ?
 C25 C26 H26B 109.0 . . ?
 C27 C26 H26A 109.0 . . ?
 C27 C26 H26B 109.0 . . ?
 H26A C26 H26B 107.8 . . ?
 C20 C19 H19 120.1 . . ?
 C18 C19 C20 119.8(2) . . ?
 C18 C19 H19 120.1 . . ?
 C9 C10 H10 119.4 . . ?
 C11 C10 C9 121.2(2) . . ?
 C11 C10 H10 119.4 . . ?
 C29 C30 H30 120.0 . . ?
 C31 C30 C29 120.1(2) . . ?
 C31 C30 H30 120.0 . . ?
 O1 C7 S1 113.2(2) . . ?
 N1 C7 S1 130.70(19) . . ?
 N1 C7 O1 116.1(2) . . ?
 C10 C11 H11 119.8 . . ?
 C12 C11 C10 120.4(3) . . ?
 C12 C11 H11 119.8 . . ?
 C6 C5 N1 108.3(3) . . ?
 C6 C5 C4 119.9(3) . . ?
 C4 C5 N1 131.8(3) . . ?
 C9 C14 H14 119.7 . . ?
 C9 C14 C13 120.6(2) . . ?
 C13 C14 H14 119.7 . . ?
 C33 C32 H32 120.1 . . ?
 C31 C32 C33 119.9(3) . . ?
 C31 C32 H32 120.1 . . ?
 C30 C31 C32 120.0(2) . . ?
 C30 C31 H31 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C5 C6 O1 108.4(2) . . ?
 C5 C6 C1 124.5(3) . . ?
 C1 C6 O1 127.1(3) . . ?
 C11 C12 H12 120.3 . . ?
 C13 C12 C11 119.4(3) . . ?
 C13 C12 H12 120.3 . . ?
 C14 C13 H13 119.7 . . ?
 C12 C13 C14 120.5(3) . . ?
 C12 C13 H13 119.7 . . ?
 C5 C4 H4 121.4 . . ?
 C3 C4 C5 117.2(4) . . ?
 C3 C4 H4 121.4 . . ?
 C1 C2 H2 118.7 . . ?
 C3 C2 H2 118.7 . . ?
 C3 C2 C1 122.6(3) . . ?
 C6 C1 C2 114.2(3) . . ?
 C6 C1 H1 122.9 . . ?
 C2 C1 H1 122.9 . . ?
 C4 C3 H3 119.2 . . ?
 C2 C3 C4 121.6(4) . . ?
 C2 C3 H3 119.2 . . ?

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 C8 C15 C16 167.86(16) . . . . ?
 N2 C22 C24 C25 -12.6(4) . . . . ?
 N2 C22 C23 C16 1.7(2) . . . . ?
 N2 C17 C16 C23 -0.7(2) . . . . ?
 N2 C17 C16 C15 178.46(18) . . . . ?
 N2 C17 C18 C19 -3.1(3) . . . . ?
 N2 C21 C20 C19 1.8(3) . . . . ?
 N2 C21 C27 C26 52.1(3) . . . . ?
 O1 C6 C1 C2 -179.9(3) . . . . ?
 N1 C5 C6 O1 -0.7(3) . . . . ?
 N1 C5 C6 C1 179.5(3) . . . . ?
 N1 C5 C4 C3 -179.7(3) . . . . ?
 C22 N2 C17 C16 1.8(2) . . . . ?
 C22 N2 C17 C18 -178.06(18) . . . . ?
 C22 N2 C21 C20 -179.9(2) . . . . ?
 C22 N2 C21 C27 -0.8(3) . . . . ?
 C9 C8 C15 C16 -72.7(2) . . . . ?
 C9 C10 C11 C12 -0.9(4) . . . . ?
 C9 C14 C13 C12 -0.8(5) . . . . ?
 C17 N2 C22 C24 174.9(2) . . . . ?
 C17 N2 C22 C23 -2.1(2) . . . . ?
 C17 N2 C21 C20 -6.3(3) . . . . ?
 C17 N2 C21 C27 172.84(18) . . . . ?
 C17 C16 C23 C22 -0.6(2) . . . . ?
 C17 C16 C15 C8 -76.6(3) . . . . ?
 C17 C18 C19 C20 -1.3(3) . . . . ?
 C28 C25 C24 C22 177.5(2) . . . . ?
 C28 C25 C26 C27 -128.0(2) . . . . ?
 C28 C29 C30 C31 1.6(4) . . . . ?
 C28 C33 C32 C31 0.6(4) . . . . ?
 C16 C17 C18 C19 177.1(2) . . . . ?
 C25 C28 C29 C30 174.2(2) . . . . ?
 C25 C28 C33 C32 -175.3(2) . . . . ?
 C24 C22 C23 C16 -175.4(2) . . . . ?
 C24 C25 C26 C27 48.6(3) . . . . ?
 C23 C22 C24 C25 163.9(2) . . . . ?
 C23 C16 C15 C8 102.4(3) . . . . ?
 C21 N2 C22 C24 -10.9(3) . . . . ?
 C21 N2 C22 C23 172.09(19) . . . . ?
 C21 N2 C17 C16 -173.11(17) . . . . ?
 C21 N2 C17 C18 7.0(3) . . . . ?
 C21 C20 C19 C18 2.1(4) . . . . ?
 C21 C27 C26 C25 -82.4(3) . . . . ?
 C8 S1 C7 O1 173.64(18) . . . . ?
 C8 S1 C7 N1 -7.1(3) . . . . ?
 C8 C9 C10 C11 175.9(2) . . . . ?
 C8 C9 C14 C13 -175.0(2) . . . . ?
 C29 C28 C25 C24 154.3(2) . . . . ?
 C29 C28 C25 C26 -29.1(3) . . . . ?
 C29 C28 C33 C32 1.1(3) . . . . ?
 C29 C30 C31 C32 0.2(4) . . . . ?
 C20 C21 C27 C26 -128.9(2) . . . . ?
 C27 C21 C20 C19 -177.3(2) . . . . ?
 C33 C28 C25 C24 -29.4(3) . . . . ?
 C33 C28 C25 C26 147.1(2) . . . . ?
 C33 C28 C29 C30 -2.2(3) . . . . ?
 C33 C32 C31 C30 -1.3(4) . . . . ?
 C15 C16 C23 C22 -179.8(2) . . . . ?
 C18 C17 C16 C23 179.1(2) . . . . ?
 C18 C17 C16 C15 -1.7(4) . . . . ?
 C26 C25 C24 C22 1.0(4) . . . . ?
 C10 C9 C8 S1 -101.1(2) . . . . ?
 C10 C9 C8 C15 136.0(2) . . . . ?
 C10 C9 C14 C13 0.9(4) . . . . ?
 C10 C11 C12 C13 1.0(4) . . . . ?
 C7 S1 C8 C9 156.55(15) . . . . ?
 C7 S1 C8 C15 -77.36(18) . . . . ?
 C7 O1 C6 C5 1.0(3) . . . . ?
 C7 O1 C6 C1 -179.2(3) . . . . ?
 C7 N1 C5 C6 0.1(3) . . . . ?
 C7 N1 C5 C4 -179.9(3) . . . . ?
 C11 C12 C13 C14 -0.1(5) . . . . ?
 C5 N1 C7 S1 -178.6(2) . . . . ?
 C5 N1 C7 O1 0.6(3) . . . . ?
 C5 C6 C1 C2 -0.2(5) . . . . ?
 C5 C4 C3 C2 0.6(5) . . . . ?
 C14 C9 C8 S1 74.7(2) . . . . ?
 C14 C9 C8 C15 -48.2(3) . . . . ?
 C14 C9 C10 C11 0.0(3) . . . . ?
 C6 O1 C7 S1 178.34(17) . . . . ?
 C6 O1 C7 N1 -1.1(3) . . . . ?
 C6 C5 C4 C3 0.3(4) . . . . ?
 C4 C5 C6 O1 179.3(2) . . . . ?
 C4 C5 C6 C1 -0.5(4) . . . . ?
 C1 C2 C3 C4 -1.3(5) . . . . ?
 C3 C2 C1 C6 1.1(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.677
_oxdiff_exptl_absorpt_empirical_full_min  0.485
