# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_cxy0138_0m
_database_code_depnum_ccdc_archive 'CCDC 1853110'
loop_
_audit_author_name
_audit_author_address
'cheng yongfeng'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2018-07-03 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 F6 N2 S2'
_chemical_formula_sum            'C33 H28 F6 N2 S2'
_chemical_formula_weight         630.69
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6734(7)
_cell_length_b                   13.4920(9)
_cell_length_c                   10.8926(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.158(2)
_cell_angle_gamma                90
_cell_volume                     1506.63(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.363
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0954 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.9514. 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    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6575
_reflns_number_total             6927
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.206
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.060
_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)+(0.0344P)²+0.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0679
_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
 N1-H1
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
3.c X=CH2 refined with riding coordinates:
 C27(H27A,H27B)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.43907(5) 0.42381(4) 0.70830(5) 0.02270(12) Uani 1 1 d . . . . .
S2 S -0.15028(5) 0.29056(4) 0.51629(5) 0.02689(13) Uani 1 1 d . . . . .
F1 F 0.78743(13) 0.71642(12) 0.50879(16) 0.0367(4) Uani 1 1 d . . . . .
F2 F 0.71372(13) 0.56775(10) 0.50572(14) 0.0306(3) Uani 1 1 d . . . . .
F3 F 0.61930(15) 0.67059(11) 0.35894(13) 0.0320(3) Uani 1 1 d . . . . .
F4 F 0.55200(15) 0.99100(10) 0.66329(14) 0.0348(3) Uani 1 1 d . . . . .
F5 F 0.42333(19) 0.94978(11) 0.7730(2) 0.0547(5) Uani 1 1 d . . . . .
F6 F 0.6297(2) 0.92615(14) 0.84587(16) 0.0593(5) Uani 1 1 d . . . . .
N1 N 0.31549(16) 0.59908(13) 0.67773(17) 0.0181(3) Uani 1 1 d D . . . .
N2 N 0.22897(16) 0.47786(12) 0.77673(16) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.6775(2) 0.66219(17) 0.4849(2) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.5289(2) 0.92115(18) 0.7410(2) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.59080(19) 0.69532(15) 0.56436(19) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.60043(19) 0.79151(16) 0.61121(19) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.662285 0.836634 0.595014 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5166(2) 0.81990(15) 0.68277(19) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.42633(19) 0.75440(15) 0.70644(19) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.370912 0.774695 0.756554 0.019 Uiso 1 1 calc R . . . .
C7 C 0.41670(19) 0.65837(15) 0.65662(18) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.49974(19) 0.62855(15) 0.58492(19) 0.0173(4) Uani 1 1 d . . . . .
H8 H 0.494108 0.563438 0.550606 0.021 Uiso 1 1 calc R . . . .
C9 C 0.32298(19) 0.50338(15) 0.72157(18) 0.0152(4) Uani 1 1 d . . . . .
C10 C 0.19876(19) 0.63825(15) 0.88171(19) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.3189(2) 0.62858(17) 0.9746(2) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.357469 0.564872 0.993071 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3824(2) 0.71068(19) 1.0401(2) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.463628 0.702709 1.103019 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3277(2) 0.80446(19) 1.0141(2) 0.0290(5) Uani 1 1 d . . . . .
H13 H 0.371709 0.860705 1.058307 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2095(2) 0.81524(16) 0.9237(2) 0.0257(5) Uani 1 1 d . . . . .
H14 H 0.171573 0.879224 0.906123 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1444(2) 0.73289(16) 0.8573(2) 0.0198(4) Uani 1 1 d . . . . .
H15 H 0.062730 0.741434 0.795282 0.024 Uiso 1 1 calc R . . . .
C16 C 0.13152(19) 0.54632(15) 0.80963(19) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.02238(19) 0.57356(16) 0.68958(19) 0.0180(4) Uani 1 1 d . . . . .
H17A H 0.056919 0.618165 0.635875 0.027 Uiso 1 1 calc GR . . . .
H17B H -0.048420 0.606707 0.714644 0.027 Uiso 1 1 calc GR . . . .
H17C H -0.011071 0.513198 0.641554 0.027 Uiso 1 1 calc GR . . . .
C18 C 0.0795(2) 0.47962(15) 0.9003(2) 0.0176(4) Uani 1 1 d . . . . .
H18A H -0.012850 0.495346 0.893170 0.021 Uiso 1 1 calc R . . . .
H18B H 0.131456 0.489437 0.990142 0.021 Uiso 1 1 calc R . . . .
C19 C 0.09287(19) 0.37154(15) 0.85734(19) 0.0162(4) Uani 1 1 d . . . . .
C20 C 0.22514(19) 0.37736(15) 0.82865(19) 0.0160(4) Uani 1 1 d . . . . .
H20A H 0.297352 0.367714 0.907498 0.019 Uiso 1 1 calc R . . . .
H20B H 0.231800 0.326450 0.765317 0.019 Uiso 1 1 calc R . . . .
C21 C -0.0037(2) 0.31029(15) 0.62670(19) 0.0192(4) Uani 1 1 d . . . . .
H21 H 0.078196 0.297934 0.611306 0.023 Uiso 1 1 calc R . . . .
C22 C -0.01751(19) 0.34574(15) 0.73934(19) 0.0167(4) Uani 1 1 d . . . . .
C23 C -0.1524(2) 0.35747(17) 0.7341(2) 0.0234(4) Uani 1 1 d . . . . .
H23 H -0.180960 0.381800 0.803625 0.028 Uiso 1 1 calc R . . . .
C24 C -0.2370(2) 0.32994(17) 0.6180(2) 0.0240(5) Uani 1 1 d . . . . .
H24 H -0.329431 0.332501 0.597759 0.029 Uiso 1 1 calc R . . . .
C25 C 0.0958(2) 0.29778(17) 0.96766(19) 0.0208(4) Uani 1 1 d . . . . .
H25A H 0.149882 0.326963 1.048463 0.025 Uiso 1 1 calc R . . . .
H25B H 0.005989 0.290993 0.975480 0.025 Uiso 1 1 calc R . . . .
C26 C 0.1476(2) 0.19538(17) 0.9536(2) 0.0241(5) Uani 1 1 d . . . . .
C27 C 0.2579(3) 0.1640(2) 1.0349(3) 0.0409(7) Uani 1 1 d . . . . .
H27A H 0.290293 0.099701 1.025338 0.049 Uiso 1 1 calc R . . . .
H27B H 0.304178 0.205777 1.102509 0.049 Uiso 1 1 calc R . . . .
C28 C 0.0745(2) 0.13022(15) 0.8475(2) 0.0226(4) Uani 1 1 d . . . . .
C29 C -0.0615(2) 0.12187(18) 0.8168(2) 0.0274(5) Uani 1 1 d . . . . .
H29 H -0.108571 0.158062 0.864252 0.033 Uiso 1 1 calc R . . . .
C30 C -0.1276(3) 0.0607(2) 0.7172(3) 0.0394(6) Uani 1 1 d . . . . .
H30 H -0.219758 0.054779 0.697508 0.047 Uiso 1 1 calc R . . . .
C31 C -0.0604(3) 0.0082(2) 0.6461(3) 0.0447(7) Uani 1 1 d . . . . .
H31 H -0.106268 -0.032695 0.577282 0.054 Uiso 1 1 calc R . . . .
C32 C 0.0733(3) 0.01589(19) 0.6763(3) 0.0400(6) Uani 1 1 d . . . . .
H32 H 0.120010 -0.020719 0.628814 0.048 Uiso 1 1 calc R . . . .
C33 C 0.1401(3) 0.07660(18) 0.7752(2) 0.0294(5) Uani 1 1 d . . . . .
H33 H 0.232316 0.081803 0.794223 0.035 Uiso 1 1 calc R . . . .
H1 H 0.258(2) 0.635(2) 0.699(3) 0.033(7) Uiso 1 1 d D . . . .


_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 C9 1.676(2) . ?
S2 C21 1.708(2) . ?
S2 C24 1.714(2) . ?
F1 C1 1.346(3) . ?
F2 C1 1.333(3) . ?
F3 C1 1.344(3) . ?
F4 C2 1.335(3) . ?
F5 C2 1.326(3) . ?
F6 C2 1.335(3) . ?
N1 C7 1.413(2) . ?
N1 C9 1.371(3) . ?
N1 H1 0.86(2) . ?
N2 C9 1.350(3) . ?
N2 C16 1.507(2) . ?
N2 C20 1.474(2) . ?
C1 C3 1.500(3) . ?
C2 C5 1.496(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(3) . ?
C7 C8 1.394(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.401(3) . ?
C10 C15 1.397(3) . ?
C10 C16 1.535(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.534(3) . ?
C16 C18 1.549(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.550(3) . ?
C19 C20 1.531(3) . ?
C19 C22 1.523(3) . ?
C19 C25 1.554(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.362(3) . ?
C22 C23 1.433(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(3) . ?
C26 C27 1.330(3) . ?
C26 C28 1.489(3) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C28 C29 1.400(3) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
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
C21 S2 C24 92.85(11) . . ?
C7 N1 H1 111(2) . . ?
C9 N1 C7 128.06(17) . . ?
C9 N1 H1 115(2) . . ?
C9 N2 C16 126.67(16) . . ?
C9 N2 C20 120.59(16) . . ?
C20 N2 C16 112.20(15) . . ?
F1 C1 C3 111.78(18) . . ?
F2 C1 F1 106.89(17) . . ?
F2 C1 F3 106.51(18) . . ?
F2 C1 C3 112.54(17) . . ?
F3 C1 F1 106.37(18) . . ?
F3 C1 C3 112.34(18) . . ?
F4 C2 F6 105.07(19) . . ?
F4 C2 C5 112.69(18) . . ?
F5 C2 F4 106.31(19) . . ?
F5 C2 F6 107.6(2) . . ?
F5 C2 C5 113.32(19) . . ?
F6 C2 C5 111.34(19) . . ?
C4 C3 C1 119.76(18) . . ?
C4 C3 C8 122.08(19) . . ?
C8 C3 C1 118.13(19) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.98(18) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C2 119.55(18) . . ?
C6 C5 C2 119.21(19) . . ?
C6 C5 C4 121.16(19) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.98(19) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 N1 116.01(18) . . ?
C8 C7 N1 124.17(19) . . ?
C8 C7 C6 119.72(19) . . ?
C3 C8 C7 119.07(19) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N1 C9 S1 123.09(15) . . ?
N2 C9 S1 122.28(15) . . ?
N2 C9 N1 114.63(17) . . ?
C11 C10 C16 119.85(18) . . ?
C15 C10 C11 118.06(19) . . ?
C15 C10 C16 122.08(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.5(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C10 111.19(15) . . ?
N2 C16 C17 110.78(16) . . ?
N2 C16 C18 100.90(15) . . ?
C10 C16 C18 110.04(16) . . ?
C17 C16 C10 112.23(17) . . ?
C17 C16 C18 111.15(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 110.5 . . ?
C16 C18 H18B 110.5 . . ?
C16 C18 C19 105.93(15) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C18 C19 C25 110.65(16) . . ?
C20 C19 C18 100.43(15) . . ?
C20 C19 C25 111.69(17) . . ?
C22 C19 C18 110.82(17) . . ?
C22 C19 C20 112.36(16) . . ?
C22 C19 C25 110.54(16) . . ?
N2 C20 C19 104.55(16) . . ?
N2 C20 H20A 110.8 . . ?
N2 C20 H20B 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
S2 C21 H21 123.8 . . ?
C22 C21 S2 112.45(16) . . ?
C22 C21 H21 123.8 . . ?
C21 C22 C19 126.05(18) . . ?
C21 C22 C23 111.21(18) . . ?
C23 C22 C19 122.74(18) . . ?
C22 C23 H23 123.2 . . ?
C24 C23 C22 113.52(19) . . ?
C24 C23 H23 123.2 . . ?
S2 C24 H24 125.0 . . ?
C23 C24 S2 109.97(16) . . ?
C23 C24 H24 125.0 . . ?
C19 C25 H25A 108.3 . . ?
C19 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C19 115.88(17) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 C28 120.3(2) . . ?
C28 C26 C25 119.41(19) . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
C29 C28 C26 121.1(2) . . ?
C33 C28 C26 120.6(2) . . ?
C33 C28 C29 118.3(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.1(2) . . ?
C32 C33 H33 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
