# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_mo_190520c_0m
_database_code_depnum_ccdc_archive 'CCDC 1958311'
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          724
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H29 N3 S'
_chemical_formula_weight         523.21

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2367(7)
_cell_length_b                   12.9715(11)
_cell_length_c                   14.0133(12)
_cell_angle_alpha                86.405(4)
_cell_angle_beta                 75.922(3)
_cell_angle_gamma                86.498(3)
_cell_volume                     1447.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4319
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      24.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      1.201
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10150
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         24.20
_reflns_number_total             4017
_reflns_number_gt                2715
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4017
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.1263
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   2.500
_refine_ls_restrained_S_all      2.500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43483(13) 0.00983(8) 0.27699(7) 0.0515(4) Uani 1 1 d . . .
N1 N 0.3775(4) 0.3090(3) 0.6613(2) 0.0574(11) Uani 1 1 d . . .
N2 N 1.1582(5) -0.0552(4) -0.1264(4) 0.0923(17) Uani 1 1 d . . .
C1 C 1.0880(6) -0.1131(4) -0.1558(4) 0.0662(16) Uani 1 1 d . . .
C2 C 0.9933(5) -0.1857(3) -0.1902(3) 0.0550(13) Uani 1 1 d . . .
C4 C 0.8279(5) -0.1991(3) -0.1461(3) 0.0456(12) Uani 1 1 d . . .
C5 C 0.7251(5) -0.2675(3) -0.1882(3) 0.0531(13) Uani 1 1 d . . .
H5A H 0.7972 -0.3238 -0.2198 0.064 Uiso 1 1 calc R . .
H5B H 0.6819 -0.2278 -0.2384 0.064 Uiso 1 1 calc R . .
C6 C 0.5781(5) -0.3129(3) -0.1114(3) 0.0456(12) Uani 1 1 d . . .
C7 C 0.4635(5) -0.3641(4) -0.1637(3) 0.0741(16) Uani 1 1 d . . .
H7A H 0.4214 -0.3134 -0.2057 0.111 Uiso 1 1 calc R . .
H7B H 0.3714 -0.3927 -0.1156 0.111 Uiso 1 1 calc R . .
H7C H 0.5257 -0.4183 -0.2026 0.111 Uiso 1 1 calc R . .
C8 C 0.6440(5) -0.3922(3) -0.0430(3) 0.0666(15) Uani 1 1 d . . .
H8A H 0.7002 -0.4493 -0.0801 0.100 Uiso 1 1 calc R . .
H8B H 0.5520 -0.4167 0.0079 0.100 Uiso 1 1 calc R . .
H8C H 0.7212 -0.3605 -0.0138 0.100 Uiso 1 1 calc R . .
C9 C 0.4793(4) -0.2247(3) -0.0513(3) 0.0471(12) Uani 1 1 d . . .
H9A H 0.4210 -0.1817 -0.0928 0.056 Uiso 1 1 calc R . .
H9B H 0.3956 -0.2539 0.0031 0.056 Uiso 1 1 calc R . .
C10 C 0.5867(5) -0.1583(3) -0.0114(3) 0.0388(11) Uani 1 1 d . . .
C11 C 0.7476(5) -0.1461(3) -0.0593(3) 0.0446(12) Uani 1 1 d . . .
H11 H 0.8095 -0.1010 -0.0349 0.054 Uiso 1 1 calc R . .
C12 C 0.5226(5) -0.1062(3) 0.0788(3) 0.0434(12) Uani 1 1 d . . .
H12 H 0.5956 -0.0651 0.0988 0.052 Uiso 1 1 calc R . .
C13 C 0.3670(5) -0.1115(3) 0.1367(3) 0.0464(12) Uani 1 1 d . . .
H13 H 0.2927 -0.1515 0.1165 0.056 Uiso 1 1 calc R . .
C14 C 0.3061(5) -0.0598(3) 0.2279(3) 0.0458(12) Uani 1 1 d . . .
C15 C 0.1463(5) -0.0539(3) 0.2848(3) 0.0557(13) Uani 1 1 d . . .
H15 H 0.0588 -0.0881 0.2715 0.067 Uiso 1 1 calc R . .
C16 C 0.1267(5) 0.0091(3) 0.3659(3) 0.0537(13) Uani 1 1 d . . .
H16 H 0.0246 0.0217 0.4104 0.064 Uiso 1 1 calc R . .
C17 C 0.2720(5) 0.0493(3) 0.3724(3) 0.0438(12) Uani 1 1 d . . .
C18 C 0.3016(5) 0.1176(3) 0.4448(3) 0.0430(12) Uani 1 1 d . . .
C19 C 0.1687(5) 0.1758(3) 0.5021(3) 0.0499(13) Uani 1 1 d . . .
H19 H 0.0614 0.1723 0.4924 0.060 Uiso 1 1 calc R . .
C20 C 0.4582(5) 0.1274(3) 0.4607(3) 0.0551(13) Uani 1 1 d . . .
H20 H 0.5490 0.0905 0.4229 0.066 Uiso 1 1 calc R . .
C21 C 0.4853(5) 0.1901(3) 0.5304(3) 0.0581(14) Uani 1 1 d . . .
H21 H 0.5931 0.1954 0.5386 0.070 Uiso 1 1 calc R . .
C22 C 0.1947(5) 0.2382(3) 0.5725(3) 0.0515(13) Uani 1 1 d . . .
H22 H 0.1045 0.2762 0.6097 0.062 Uiso 1 1 calc R . .
C23 C 0.3513(5) 0.2455(3) 0.5888(3) 0.0470(13) Uani 1 1 d . . .
C24 C 0.5302(5) 0.3568(3) 0.6528(3) 0.0512(13) Uani 1 1 d . . .
C25 C 0.6099(6) 0.4055(4) 0.5643(4) 0.0874(18) Uani 1 1 d . . .
H25 H 0.5649 0.4052 0.5095 0.105 Uiso 1 1 calc R . .
C26 C 0.7558(8) 0.4544(5) 0.5581(5) 0.127(3) Uani 1 1 d . . .
H26 H 0.8086 0.4870 0.4986 0.152 Uiso 1 1 calc R . .
C27 C 0.8247(5) 0.4562(3) 0.6363(4) 0.117(3) Uani 1 1 d . . .
H27 H 0.9218 0.4913 0.6313 0.140 Uiso 1 1 calc R . .
C28 C 0.7493(5) 0.4058(3) 0.7224(4) 0.0857(19) Uani 1 1 d R . .
H28 H 0.7974 0.4039 0.7761 0.103 Uiso 1 1 d R . .
C29 C 0.6009(6) 0.3572(3) 0.7300(4) 0.0655(15) Uani 1 1 d . . .
H29 H 0.5492 0.3242 0.7896 0.079 Uiso 1 1 calc R . .
C30 C 0.2021(5) 0.4243(4) 0.7780(3) 0.0666(15) Uani 1 1 d . . .
H30 H 0.2550 0.4802 0.7412 0.080 Uiso 1 1 calc R . .
C31 C 0.0774(6) 0.4401(5) 0.8624(4) 0.090(2) Uani 1 1 d . . .
H31 H 0.0469 0.5068 0.8830 0.108 Uiso 1 1 calc R . .
C32 C -0.0009(6) 0.3578(7) 0.9157(4) 0.100(3) Uani 1 1 d . . .
H32 H -0.0848 0.3690 0.9724 0.120 Uiso 1 1 calc R . .
C33 C 0.0426(6) 0.2589(5) 0.8865(3) 0.0846(18) Uani 1 1 d . . .
H33 H -0.0117 0.2032 0.9230 0.102 Uiso 1 1 calc R . .
C34 C 0.1690(5) 0.2425(4) 0.8016(3) 0.0670(15) Uani 1 1 d . . .
H34 H 0.1996 0.1757 0.7812 0.080 Uiso 1 1 calc R . .
C35 C 0.2475(5) 0.3246(4) 0.7486(3) 0.0497(13) Uani 1 1 d . . .
C3 C 1.0771(5) -0.2406(4) -0.2760(4) 0.0806(18) Uani 1 1 d . . .
N3 N 1.1469(5) -0.2847(4) -0.3419(3) 0.125(2) Uani 1 1 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 C14 1.722(4) . ?
S1 C17 1.726(3) . ?
N1 C23 1.411(5) . ?
N1 C24 1.412(5) . ?
N1 C35 1.432(4) . ?
N2 C1 1.130(6) . ?
C1 C2 1.434(6) . ?
C2 C4 1.369(5) . ?
C2 C3 1.440(5) . ?
C4 C11 1.431(4) . ?
C4 C5 1.501(5) . ?
C5 C6 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.528(6) . ?
C6 C7 1.531(5) . ?
C6 C9 1.535(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.493(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.346(4) . ?
C10 C12 1.439(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.343(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.445(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(4) . ?
C15 C16 1.413(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.461(5) . ?
C18 C20 1.376(5) . ?
C18 C19 1.400(4) . ?
C19 C22 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C23 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C24 C29 1.348(6) . ?
C24 C25 1.388(6) . ?
C25 C26 1.374(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.353(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.3629 . ?
C27 H27 0.9300 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.382(5) . ?
C30 C35 1.384(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(6) . ?
C34 H34 0.9300 . ?
C3 N3 1.130(4) . ?

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
C14 S1 C17 92.65(19) . . ?
C23 N1 C24 122.5(3) . . ?
C23 N1 C35 119.8(3) . . ?
C24 N1 C35 117.7(3) . . ?
N2 C1 C2 177.8(5) . . ?
C4 C2 C1 121.5(3) . . ?
C4 C2 C3 121.2(4) . . ?
C1 C2 C3 117.2(4) . . ?
C2 C4 C11 120.5(4) . . ?
C2 C4 C5 121.3(3) . . ?
C11 C4 C5 118.2(3) . . ?
C4 C5 C6 113.7(3) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C8 C6 C7 110.1(4) . . ?
C8 C6 C5 109.8(3) . . ?
C7 C6 C5 109.5(3) . . ?
C8 C6 C9 109.6(3) . . ?
C7 C6 C9 109.3(3) . . ?
C5 C6 C9 108.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 113.5(3) . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C12 118.2(4) . . ?
C11 C10 C9 120.4(3) . . ?
C12 C10 C9 121.5(3) . . ?
C10 C11 C4 123.1(4) . . ?
C10 C11 H11 118.4 . . ?
C4 C11 H11 118.4 . . ?
C13 C12 C10 126.0(4) . . ?
C13 C12 H12 117.0 . . ?
C10 C12 H12 117.0 . . ?
C12 C13 C14 125.1(4) . . ?
C12 C13 H13 117.5 . . ?
C14 C13 H13 117.5 . . ?
C15 C14 C13 127.8(4) . . ?
C15 C14 S1 110.2(3) . . ?
C13 C14 S1 121.9(3) . . ?
C14 C15 C16 113.4(4) . . ?
C14 C15 H15 123.3 . . ?
C16 C15 H15 123.3 . . ?
C17 C16 C15 113.3(3) . . ?
C17 C16 H16 123.3 . . ?
C15 C16 H16 123.3 . . ?
C16 C17 C18 129.3(3) . . ?
C16 C17 S1 110.3(3) . . ?
C18 C17 S1 120.3(3) . . ?
C20 C18 C19 117.1(3) . . ?
C20 C18 C17 122.4(3) . . ?
C19 C18 C17 120.5(4) . . ?
C22 C19 C18 120.9(4) . . ?
C22 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C20 C21 122.3(3) . . ?
C18 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C23 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C23 C21 H21 120.0 . . ?
C23 C22 C19 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C19 C22 H22 119.4 . . ?
C22 C23 C21 118.4(4) . . ?
C22 C23 N1 121.1(3) . . ?
C21 C23 N1 120.5(4) . . ?
C29 C24 C25 118.6(5) . . ?
C29 C24 N1 121.2(4) . . ?
C25 C24 N1 120.3(5) . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.3(5) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C35 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C35 C30 H30 120.3 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 120.5(4) . . ?
C34 C35 N1 120.5(4) . . ?
C30 C35 N1 119.1(4) . . ?
N3 C3 C2 177.8(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
N2 C1 C2 C4 1(19) . . . . ?
N2 C1 C2 C3 178(100) . . . . ?
C1 C2 C4 C11 -4.6(7) . . . . ?
C3 C2 C4 C11 178.3(4) . . . . ?
C1 C2 C4 C5 174.0(5) . . . . ?
C3 C2 C4 C5 -3.0(6) . . . . ?
C2 C4 C5 C6 153.5(4) . . . . ?
C11 C4 C5 C6 -27.8(5) . . . . ?
C4 C5 C6 C8 -69.5(4) . . . . ?
C4 C5 C6 C7 169.5(3) . . . . ?
C4 C5 C6 C9 50.2(5) . . . . ?
C8 C6 C9 C10 69.1(4) . . . . ?
C7 C6 C9 C10 -170.2(4) . . . . ?
C5 C6 C9 C10 -50.8(5) . . . . ?
C6 C9 C10 C11 29.1(5) . . . . ?
C6 C9 C10 C12 -150.7(3) . . . . ?
C12 C10 C11 C4 175.9(3) . . . . ?
C9 C10 C11 C4 -3.9(6) . . . . ?
C2 C4 C11 C10 -178.2(4) . . . . ?
C5 C4 C11 C10 3.1(6) . . . . ?
C11 C10 C12 C13 -178.6(4) . . . . ?
C9 C10 C12 C13 1.2(6) . . . . ?
C10 C12 C13 C14 178.9(4) . . . . ?
C12 C13 C14 C15 173.1(4) . . . . ?
C12 C13 C14 S1 -4.1(5) . . . . ?
C17 S1 C14 C15 -1.4(3) . . . . ?
C17 S1 C14 C13 176.3(3) . . . . ?
C13 C14 C15 C16 -175.6(4) . . . . ?
S1 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C15 C16 C17 C18 179.6(4) . . . . ?
C15 C16 C17 S1 0.4(5) . . . . ?
C14 S1 C17 C16 0.6(4) . . . . ?
C14 S1 C17 C18 -178.7(3) . . . . ?
C16 C17 C18 C20 159.9(5) . . . . ?
S1 C17 C18 C20 -20.9(6) . . . . ?
C16 C17 C18 C19 -19.6(7) . . . . ?
S1 C17 C18 C19 159.6(3) . . . . ?
C20 C18 C19 C22 -1.4(6) . . . . ?
C17 C18 C19 C22 178.2(4) . . . . ?
C19 C18 C20 C21 1.0(6) . . . . ?
C17 C18 C20 C21 -178.5(4) . . . . ?
C18 C20 C21 C23 0.7(7) . . . . ?
C18 C19 C22 C23 0.1(6) . . . . ?
C19 C22 C23 C21 1.6(6) . . . . ?
C19 C22 C23 N1 -179.6(4) . . . . ?
C20 C21 C23 C22 -2.0(6) . . . . ?
C20 C21 C23 N1 179.3(4) . . . . ?
C24 N1 C23 C22 -150.0(4) . . . . ?
C35 N1 C23 C22 31.6(6) . . . . ?
C24 N1 C23 C21 28.7(6) . . . . ?
C35 N1 C23 C21 -149.7(4) . . . . ?
C23 N1 C24 C29 -135.9(4) . . . . ?
C35 N1 C24 C29 42.5(6) . . . . ?
C23 N1 C24 C25 44.7(6) . . . . ?
C35 N1 C24 C25 -136.8(4) . . . . ?
C29 C24 C25 C26 -1.3(7) . . . . ?
N1 C24 C25 C26 178.0(5) . . . . ?
C24 C25 C26 C27 0.1(9) . . . . ?
C25 C26 C27 C28 1.9(7) . . . . ?
C26 C27 C28 C29 -2.6(3) . . . . ?
C25 C24 C29 C28 0.6(6) . . . . ?
N1 C24 C29 C28 -178.8(3) . . . . ?
C27 C28 C29 C24 1.4(5) . . . . ?
C35 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C33 0.0(9) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C33 C34 C35 N1 180.0(4) . . . . ?
C31 C30 C35 C34 0.8(7) . . . . ?
C31 C30 C35 N1 -179.6(4) . . . . ?
C23 N1 C35 C34 49.1(6) . . . . ?
C24 N1 C35 C34 -129.4(5) . . . . ?
C23 N1 C35 C30 -130.6(4) . . . . ?
C24 N1 C35 C30 51.0(6) . . . . ?
C4 C2 C3 N3 -129(14) . . . . ?
C1 C2 C3 N3 54(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        24.20
_diffrn_measured_fraction_theta_full 0.862
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.063
