data_22019694so2_0m
_audit_creation_date               2019-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           'C43 H29 N O2 S'
_chemical_formula_sum              'C43 H29 N O2 S'
_chemical_formula_weight           623.73
_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        '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                     8.2499(4)
_cell_length_b                     16.3857(8)
_cell_length_c                     23.2184(9)
_cell_angle_alpha                  90
_cell_angle_beta                   91.583(2)
_cell_angle_gamma                  90
_cell_volume                       3137.5(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5612
_cell_measurement_temperature      100
_cell_measurement_theta_max        27.337
_cell_measurement_theta_min        2.486
_shelx_estimated_absorpt_T_max     0.983
_shelx_estimated_absorpt_T_min     0.975
_exptl_absorpt_coefficient_mu      0.144
_exptl_absorpt_correction_T_max    0.2616
_exptl_absorpt_correction_T_min    0.2147
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1302 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8207. 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      1.320
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1304
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0642
_diffrn_reflns_av_unetI/netI       0.0644
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              25568
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.977
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.504
_diffrn_reflns_theta_min           2.150
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4853
_reflns_number_total               7047
_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 V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.265
_refine_diff_density_min           -0.386
_refine_diff_density_rms           0.058
_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       424
_refine_ls_number_reflns           7047
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0900
_refine_ls_R_factor_gt             0.0514
_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)+(0.0414P)²+1.4862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1028
_refine_ls_wR_factor_ref           0.1225
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C43(H43), C36(H36), C28(H28), C21(H21), C24(H24), C31(H31),
 C29(H29), C14(H14), C9(H9), C23(H23), C8(H8), C22(H22), C34(H34), C30(H30),
 C35(H35), C12(H12), C11(H11), C39(H39), C16(H16), C2(H2), C40(H40), C15(H15),
 C6(H6), C3(H3), C42(H42), C41(H41), C4(H4), C5(H5)
;
_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 0.41899(7) 0.51684(4) 0.68541(2) 0.02971(15) Uani 1 1 d . . . . .
 O2 O 0.4086(2) 0.56922(10) 0.73496(6) 0.0402(4) Uani 1 1 d . . . . .
 N1 N 0.0890(2) 0.77002(10) 0.60393(7) 0.0229(4) Uani 1 1 d . . . . .
 O1 O 0.29420(18) 0.45719(10) 0.67421(8) 0.0424(4) Uani 1 1 d . . . . .
 C37 C 0.2092(2) 0.83028(12) 0.60022(8) 0.0200(4) Uani 1 1 d . . . . .
 C25 C 0.2376(2) 0.87700(12) 0.40123(8) 0.0202(4) Uani 1 1 d . . . . .
 C19 C 0.2252(2) 0.80497(12) 0.49154(8) 0.0186(4) Uani 1 1 d . . . . .
 C32 C 0.2779(2) 0.84854(12) 0.54735(8) 0.0187(4) Uani 1 1 d . . . . .
 C20 C 0.1424(2) 0.86450(11) 0.44949(8) 0.0191(4) Uani 1 1 d . . . . .
 C13 C 0.4995(2) 0.72914(12) 0.47582(8) 0.0210(4) Uani 1 1 d . . . . .
 C38 C -0.0085(2) 0.76557(12) 0.65407(8) 0.0220(4) Uani 1 1 d . . . . .
 C26 C 0.1176(2) 0.73161(12) 0.50352(8) 0.0196(4) Uani 1 1 d . . . . .
 C18 C 0.3763(2) 0.78240(12) 0.45868(8) 0.0196(4) Uani 1 1 d . . . . .
 C27 C 0.0526(2) 0.71769(12) 0.55739(8) 0.0196(4) Uani 1 1 d . . . . .
 C17 C 0.3868(2) 0.82823(12) 0.40798(8) 0.0207(4) Uani 1 1 d . . . . .
 C33 C 0.4011(2) 0.90669(12) 0.54599(8) 0.0214(4) Uani 1 1 d . . . . .
 H33 H 0.447465 0.919637 0.510119 0.026 Uiso 1 1 calc R . . . .
 C1 C 0.6077(3) 0.46582(13) 0.68983(8) 0.0240(5) Uani 1 1 d . . . . .
 C43 C -0.1436(3) 0.81549(13) 0.65677(9) 0.0268(5) Uani 1 1 d . . . . .
 H43 H -0.166673 0.853683 0.626872 0.032 Uiso 1 1 calc R . . . .
 C36 C 0.2654(2) 0.87066(12) 0.65021(8) 0.0223(4) Uani 1 1 d . . . . .
 H36 H 0.218673 0.858746 0.686190 0.027 Uiso 1 1 calc R . . . .
 C28 C -0.0475(2) 0.64913(12) 0.56489(9) 0.0233(4) Uani 1 1 d . . . . .
 H28 H -0.094096 0.639540 0.601238 0.028 Uiso 1 1 calc R . . . .
 C21 C -0.0041(2) 0.90374(12) 0.45462(9) 0.0225(4) Uani 1 1 d . . . . .
 H21 H -0.067784 0.895467 0.487597 0.027 Uiso 1 1 calc R . . . .
 C7 C 0.4367(2) 0.57957(13) 0.62418(9) 0.0243(5) Uani 1 1 d . . . . .
 C24 C 0.1845(3) 0.92884(12) 0.35690(8) 0.0233(5) Uani 1 1 d . . . . .
 H24 H 0.248177 0.937382 0.323958 0.028 Uiso 1 1 calc R . . . .
 C10 C 0.4816(2) 0.67651(12) 0.52807(9) 0.0216(4) Uani 1 1 d . . . . .
 C31 C 0.0826(2) 0.67706(12) 0.45876(9) 0.0222(4) Uani 1 1 d . . . . .
 H31 H 0.126158 0.686964 0.421950 0.027 Uiso 1 1 calc R . . . .
 C29 C -0.0786(2) 0.59573(12) 0.52001(9) 0.0240(5) Uani 1 1 d . . . . .
 H29 H -0.145357 0.549379 0.525877 0.029 Uiso 1 1 calc R . . . .
 C14 C 0.6378(2) 0.72716(14) 0.44318(9) 0.0271(5) Uani 1 1 d . . . . .
 H14 H 0.724512 0.691791 0.454180 0.033 Uiso 1 1 calc R . . . .
 C9 C 0.4189(2) 0.59795(13) 0.52229(9) 0.0252(5) Uani 1 1 d . . . . .
 H9 H 0.390741 0.577576 0.485038 0.030 Uiso 1 1 calc R . . . .
 C23 C 0.0359(3) 0.96762(12) 0.36232(9) 0.0260(5) Uani 1 1 d . . . . .
 H23 H -0.002708 1.002848 0.332471 0.031 Uiso 1 1 calc R . . . .
 C8 C 0.3970(2) 0.54919(13) 0.57006(9) 0.0270(5) Uani 1 1 d . . . . .
 H8 H 0.355133 0.495452 0.565744 0.032 Uiso 1 1 calc R . . . .
 C22 C -0.0574(3) 0.95586(12) 0.41052(9) 0.0261(5) Uani 1 1 d . . . . .
 H22 H -0.158057 0.983475 0.413467 0.031 Uiso 1 1 calc R . . . .
 C34 C 0.4581(2) 0.94621(12) 0.59527(9) 0.0238(5) Uani 1 1 d . . . . .
 H34 H 0.543055 0.985185 0.593438 0.029 Uiso 1 1 calc R . . . .
 C30 C -0.0135(2) 0.60906(12) 0.46638(9) 0.0232(5) Uani 1 1 d . . . . .
 H30 H -0.034465 0.572166 0.435507 0.028 Uiso 1 1 calc R . . . .
 C35 C 0.3884(2) 0.92761(12) 0.64737(9) 0.0230(4) Uani 1 1 d . . . . .
 H35 H 0.425640 0.954389 0.681516 0.028 Uiso 1 1 calc R . . . .
 C12 C 0.5000(3) 0.65771(13) 0.63086(9) 0.0265(5) Uani 1 1 d . . . . .
 H12 H 0.527485 0.678033 0.668186 0.032 Uiso 1 1 calc R . . . .
 C11 C 0.5228(2) 0.70561(13) 0.58275(9) 0.0248(5) Uani 1 1 d . . . . .
 H11 H 0.566956 0.758863 0.587104 0.030 Uiso 1 1 calc R . . . .
 C39 C 0.0281(3) 0.71099(13) 0.69817(9) 0.0272(5) Uani 1 1 d . . . . .
 H39 H 0.122516 0.677941 0.696865 0.033 Uiso 1 1 calc R . . . .
 C16 C 0.5257(2) 0.82567(13) 0.37562(9) 0.0243(5) Uani 1 1 d . . . . .
 H16 H 0.533970 0.857075 0.341434 0.029 Uiso 1 1 calc R . . . .
 C2 C 0.6139(3) 0.38200(13) 0.68183(9) 0.0275(5) Uani 1 1 d . . . . .
 H2 H 0.517901 0.351501 0.673988 0.033 Uiso 1 1 calc R . . . .
 C40 C -0.0753(3) 0.70526(14) 0.74438(9) 0.0322(5) Uani 1 1 d . . . . .
 H40 H -0.051916 0.667813 0.774721 0.039 Uiso 1 1 calc R . . . .
 C15 C 0.6516(3) 0.77609(14) 0.39465(9) 0.0282(5) Uani 1 1 d . . . . .
 H15 H 0.749666 0.775412 0.374139 0.034 Uiso 1 1 calc R . . . .
 C6 C 0.7475(3) 0.51135(14) 0.70058(9) 0.0283(5) Uani 1 1 d . . . . .
 H6 H 0.740908 0.568626 0.706412 0.034 Uiso 1 1 calc R . . . .
 C3 C 0.7645(3) 0.34371(14) 0.68559(9) 0.0318(5) Uani 1 1 d . . . . .
 H3 H 0.771378 0.286123 0.681595 0.038 Uiso 1 1 calc R . . . .
 C42 C -0.2449(3) 0.80961(15) 0.70309(9) 0.0325(5) Uani 1 1 d . . . . .
 H42 H -0.337191 0.844029 0.705148 0.039 Uiso 1 1 calc R . . . .
 C41 C -0.2118(3) 0.75386(15) 0.74622(9) 0.0345(6) Uani 1 1 d . . . . .
 H41 H -0.283288 0.748815 0.777407 0.041 Uiso 1 1 calc R . . . .
 C4 C 0.9042(3) 0.38905(14) 0.69513(9) 0.0321(5) Uani 1 1 d . . . . .
 H4 H 1.006760 0.362625 0.696484 0.039 Uiso 1 1 calc R . . . .
 C5 C 0.8954(3) 0.47270(15) 0.70269(10) 0.0337(5) Uani 1 1 d . . . . .
 H5 H 0.991679 0.503457 0.709350 0.040 Uiso 1 1 calc R . . . .


_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 O2 1.4397(17) . ?
 S1 O1 1.4381(17) . ?
 S1 C1 1.768(2) . ?
 S1 C7 1.763(2) . ?
 N1 C37 1.404(2) . ?
 N1 C38 1.435(3) . ?
 N1 C27 1.405(2) . ?
 C37 C32 1.398(3) . ?
 C37 C36 1.404(3) . ?
 C25 C20 1.401(3) . ?
 C25 C17 1.472(3) . ?
 C25 C24 1.396(3) . ?
 C19 C32 1.532(3) . ?
 C19 C20 1.528(3) . ?
 C19 C26 1.525(3) . ?
 C19 C18 1.525(3) . ?
 C32 C33 1.394(3) . ?
 C20 C21 1.377(3) . ?
 C13 C18 1.389(3) . ?
 C13 C10 1.499(3) . ?
 C13 C14 1.388(3) . ?
 C38 C43 1.385(3) . ?
 C38 C39 1.386(3) . ?
 C26 C27 1.393(3) . ?
 C26 C31 1.395(3) . ?
 C18 C17 1.401(3) . ?
 C27 C28 1.408(3) . ?
 C17 C16 1.388(3) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.386(3) . ?
 C1 C2 1.387(3) . ?
 C1 C6 1.390(3) . ?
 C43 H43 0.9500 . ?
 C43 C42 1.383(3) . ?
 C36 H36 0.9500 . ?
 C36 C35 1.381(3) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.379(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.395(3) . ?
 C7 C8 1.383(3) . ?
 C7 C12 1.390(3) . ?
 C24 H24 0.9500 . ?
 C24 C23 1.390(3) . ?
 C10 C9 1.393(3) . ?
 C10 C11 1.390(3) . ?
 C31 H31 0.9500 . ?
 C31 C30 1.382(3) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.387(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.390(3) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.383(3) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.389(3) . ?
 C8 H8 0.9500 . ?
 C22 H22 0.9500 . ?
 C34 H34 0.9500 . ?
 C34 C35 1.388(3) . ?
 C30 H30 0.9500 . ?
 C35 H35 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.382(3) . ?
 C11 H11 0.9500 . ?
 C39 H39 0.9500 . ?
 C39 C40 1.392(3) . ?
 C16 H16 0.9500 . ?
 C16 C15 1.382(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.392(3) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.381(3) . ?
 C15 H15 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.374(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.384(3) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.377(3) . ?
 C41 H41 0.9500 . ?
 C4 H4 0.9500 . ?
 C4 C5 1.384(3) . ?
 C5 H5 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
 O2 S1 C1 107.88(10) . . ?
 O2 S1 C7 107.74(10) . . ?
 O1 S1 O2 119.44(11) . . ?
 O1 S1 C1 108.31(10) . . ?
 O1 S1 C7 108.99(10) . . ?
 C7 S1 C1 103.30(10) . . ?
 C37 N1 C38 119.90(16) . . ?
 C37 N1 C27 121.20(16) . . ?
 C27 N1 C38 118.70(16) . . ?
 C32 C37 N1 120.56(17) . . ?
 C32 C37 C36 119.49(18) . . ?
 C36 C37 N1 119.90(18) . . ?
 C20 C25 C17 108.74(17) . . ?
 C24 C25 C20 120.46(18) . . ?
 C24 C25 C17 130.80(19) . . ?
 C20 C19 C32 110.76(15) . . ?
 C26 C19 C32 111.47(16) . . ?
 C26 C19 C20 111.55(15) . . ?
 C18 C19 C32 108.65(15) . . ?
 C18 C19 C20 101.10(15) . . ?
 C18 C19 C26 112.85(16) . . ?
 C37 C32 C19 122.04(17) . . ?
 C33 C32 C37 118.65(17) . . ?
 C33 C32 C19 119.28(17) . . ?
 C25 C20 C19 110.69(17) . . ?
 C21 C20 C25 120.93(18) . . ?
 C21 C20 C19 128.38(18) . . ?
 C18 C13 C10 120.36(18) . . ?
 C14 C13 C18 117.67(18) . . ?
 C14 C13 C10 121.97(18) . . ?
 C43 C38 N1 118.45(18) . . ?
 C43 C38 C39 120.4(2) . . ?
 C39 C38 N1 121.08(19) . . ?
 C27 C26 C19 122.24(17) . . ?
 C27 C26 C31 119.16(18) . . ?
 C31 C26 C19 118.60(18) . . ?
 C13 C18 C19 127.63(17) . . ?
 C13 C18 C17 121.05(18) . . ?
 C17 C18 C19 111.14(17) . . ?
 N1 C27 C28 120.35(18) . . ?
 C26 C27 N1 120.74(17) . . ?
 C26 C27 C28 118.90(18) . . ?
 C18 C17 C25 108.04(17) . . ?
 C16 C17 C25 131.22(18) . . ?
 C16 C17 C18 120.63(18) . . ?
 C32 C33 H33 118.9 . . ?
 C34 C33 C32 122.11(19) . . ?
 C34 C33 H33 118.9 . . ?
 C2 C1 S1 119.74(17) . . ?
 C2 C1 C6 121.5(2) . . ?
 C6 C1 S1 118.80(16) . . ?
 C38 C43 H43 120.1 . . ?
 C42 C43 C38 119.9(2) . . ?
 C42 C43 H43 120.1 . . ?
 C37 C36 H36 119.8 . . ?
 C35 C36 C37 120.34(19) . . ?
 C35 C36 H36 119.8 . . ?
 C27 C28 H28 119.7 . . ?
 C29 C28 C27 120.68(19) . . ?
 C29 C28 H28 119.7 . . ?
 C20 C21 H21 120.6 . . ?
 C20 C21 C22 118.8(2) . . ?
 C22 C21 H21 120.6 . . ?
 C8 C7 S1 119.99(17) . . ?
 C8 C7 C12 120.80(19) . . ?
 C12 C7 S1 119.10(16) . . ?
 C25 C24 H24 120.9 . . ?
 C23 C24 C25 118.12(19) . . ?
 C23 C24 H24 120.9 . . ?
 C9 C10 C13 119.91(18) . . ?
 C11 C10 C13 121.00(18) . . ?
 C11 C10 C9 119.08(19) . . ?
 C26 C31 H31 119.0 . . ?
 C30 C31 C26 121.92(19) . . ?
 C30 C31 H31 119.0 . . ?
 C28 C29 H29 119.7 . . ?
 C28 C29 C30 120.63(19) . . ?
 C30 C29 H29 119.7 . . ?
 C13 C14 H14 119.5 . . ?
 C13 C14 C15 121.07(19) . . ?
 C15 C14 H14 119.5 . . ?
 C10 C9 H9 119.6 . . ?
 C8 C9 C10 120.89(19) . . ?
 C8 C9 H9 119.6 . . ?
 C24 C23 H23 119.4 . . ?
 C22 C23 C24 121.28(19) . . ?
 C22 C23 H23 119.4 . . ?
 C7 C8 C9 119.2(2) . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 H8 120.4 . . ?
 C21 C22 H22 119.8 . . ?
 C23 C22 C21 120.42(19) . . ?
 C23 C22 H22 119.8 . . ?
 C33 C34 H34 120.7 . . ?
 C33 C34 C35 118.53(19) . . ?
 C35 C34 H34 120.7 . . ?
 C31 C30 C29 118.69(18) . . ?
 C31 C30 H30 120.7 . . ?
 C29 C30 H30 120.7 . . ?
 C36 C35 C34 120.86(18) . . ?
 C36 C35 H35 119.6 . . ?
 C34 C35 H35 119.6 . . ?
 C7 C12 H12 120.3 . . ?
 C11 C12 C7 119.47(19) . . ?
 C11 C12 H12 120.3 . . ?
 C10 C11 H11 119.7 . . ?
 C12 C11 C10 120.6(2) . . ?
 C12 C11 H11 119.7 . . ?
 C38 C39 H39 120.4 . . ?
 C38 C39 C40 119.1(2) . . ?
 C40 C39 H39 120.4 . . ?
 C17 C16 H16 121.0 . . ?
 C15 C16 C17 117.99(19) . . ?
 C15 C16 H16 121.0 . . ?
 C1 C2 H2 120.9 . . ?
 C1 C2 C3 118.3(2) . . ?
 C3 C2 H2 120.9 . . ?
 C39 C40 H40 119.9 . . ?
 C41 C40 C39 120.2(2) . . ?
 C41 C40 H40 119.9 . . ?
 C14 C15 H15 119.3 . . ?
 C16 C15 C14 121.4(2) . . ?
 C16 C15 H15 119.3 . . ?
 C1 C6 H6 120.3 . . ?
 C5 C6 C1 119.4(2) . . ?
 C5 C6 H6 120.3 . . ?
 C2 C3 H3 119.8 . . ?
 C4 C3 C2 120.4(2) . . ?
 C4 C3 H3 119.8 . . ?
 C43 C42 H42 120.0 . . ?
 C41 C42 C43 120.0(2) . . ?
 C41 C42 H42 120.0 . . ?
 C40 C41 H41 119.8 . . ?
 C42 C41 C40 120.4(2) . . ?
 C42 C41 H41 119.8 . . ?
 C3 C4 H4 119.8 . . ?
 C5 C4 C3 120.3(2) . . ?
 C5 C4 H4 119.8 . . ?
 C6 C5 C4 120.1(2) . . ?
 C6 C5 H5 119.9 . . ?
 C4 C5 H5 119.9 . . ?


_olex2_submission_special_instructions  'No special instructions were received'
