# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ZNZ3430
_database_code_depnum_ccdc_archive 'CCDC 1915211'
loop_
_audit_author_name
_audit_author_address
DTPA-DDTM
;The Cambridge Crystallographic Data centre
China
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H44 N2 O2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         985.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5727(13)
_cell_length_b                   11.4734(5)
_cell_length_c                   23.3323(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.189(2)
_cell_angle_gamma                90
_cell_volume                     6511.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      3.1615
_cell_measurement_theta_max      55.3869
_cell_measurement_temperature    193.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056

_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      193.(2)

_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'

_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            47973
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         57.09
_diffrn_reflns_theta_full        57.09
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             6660
_reflns_number_gt                4497
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1463
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         6660
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+1.4391P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.45508(3) 0.66155(5) 0.39490(3) 0.05290(18) Uani d . . . 1 . .
N N1 0.35678(7) 0.24911(14) 0.24227(6) 0.0381(4) Uani d . . . 1 . .
O O1 0.39909(7) 0.19823(14) 0.54509(7) 0.0560(4) Uani d . . . 1 . .
C C1 0.43152(8) 0.20252(17) 0.51009(8) 0.0357(4) Uani d . . . 1 . .
C C2 0.43880(8) 0.31203(16) 0.47781(8) 0.0338(4) Uani d . . . 1 . .
C C3 0.48644(8) 0.33309(17) 0.45344(8) 0.0369(4) Uani d . . . 1 . .
H H3 0.513928 0.27447 0.455162 0.044 Uiso calc U . R 1 . .
C C4 0.49424(9) 0.43837(18) 0.42673(9) 0.0419(5) Uani d . . . 1 . .
H H4 0.526975 0.453115 0.410646 0.05 Uiso calc U . R 1 . .
C C5 0.45295(9) 0.52203(17) 0.42403(8) 0.0385(5) Uani d . . . 1 . .
C C7 0.39750(8) 0.39560(16) 0.47431(8) 0.0353(4) Uani d . . . 1 . .
H H7 0.364978 0.380658 0.490744 0.042 Uiso calc U . R 1 . .
C C6 0.40389(8) 0.50108(16) 0.44673(8) 0.0356(4) Uani d . . . 1 . .
C C8 0.36668(9) 0.60056(17) 0.43853(8) 0.0398(5) Uani d . . . 1 . .
C C9 0.31337(10) 0.6101(2) 0.45132(9) 0.0517(6) Uani d . . . 1 . .
H H9 0.296562 0.546491 0.468071 0.062 Uiso calc U . R 1 . .
C C10 0.28503(12) 0.7136(2) 0.43934(10) 0.0615(7) Uani d . . . 1 . .
H H10 0.248241 0.720332 0.447108 0.074 Uiso calc U . R 1 . .
C C12 0.36207(12) 0.79978(19) 0.40196(11) 0.0604(7) Uani d . . . 1 . .
H H12 0.378557 0.864192 0.385483 0.072 Uiso calc U . R 1 . .
C C13 0.39020(10) 0.69420(18) 0.41256(9) 0.0465(5) Uani d . . . 1 . .
C C14 0.46569(8) 0.09670(16) 0.50239(8) 0.0316(4) Uani d . . . 1 . .
C C15 0.49421(8) 0.04817(16) 0.55256(8) 0.0334(4) Uani d . . . 1 . .
H H15 0.489818 0.081887 0.588802 0.04 Uiso calc U . R 1 . .
C C16 0.47118(7) 0.04745(16) 0.44807(8) 0.0313(4) Uani d . . . 1 . .
C C17 0.44027(8) 0.09268(16) 0.39351(8) 0.0312(4) Uani d . . . 1 . .
C C18 0.38534(8) 0.12555(16) 0.38941(8) 0.0327(4) Uani d . . . 1 . .
H H18 0.366388 0.113727 0.421699 0.039 Uiso calc U . R 1 . .
C C19 0.35774(8) 0.17474(17) 0.33980(8) 0.0337(4) Uani d . . . 1 . .
H H19 0.320238 0.196289 0.338299 0.04 Uiso calc U . R 1 . .
C C20 0.38441(8) 0.19311(17) 0.29184(8) 0.0334(4) Uani d . . . 1 . .
C C21 0.43840(8) 0.15613(19) 0.29444(9) 0.0418(5) Uani d . . . 1 . .
H H21 0.456677 0.164508 0.261437 0.05 Uiso calc U . R 1 . .
C C22 0.46594(8) 0.10728(18) 0.34439(8) 0.0393(5) Uani d . . . 1 . .
H H22 0.503041 0.083173 0.345321 0.047 Uiso calc U . R 1 . .
C C23 0.32233(8) 0.34631(17) 0.24930(8) 0.0343(4) Uani d . . . 1 . .
C C24 0.33898(9) 0.43335(19) 0.28896(9) 0.0466(5) Uani d . . . 1 . .
H H24 0.373748 0.428252 0.312552 0.056 Uiso calc U . R 1 . .
C C25 0.30515(10) 0.5276(2) 0.29432(10) 0.0554(6) Uani d . . . 1 . .
H H25 0.31688 0.587177 0.321598 0.066 Uiso calc U . R 1 . .
C C26 0.25462(10) 0.5363(2) 0.26057(10) 0.0555(6) Uani d . . . 1 . .
H H26 0.231431 0.601214 0.264374 0.067 Uiso calc U . R 1 . .
C C27 0.23827(9) 0.4500(2) 0.22147(10) 0.0528(6) Uani d . . . 1 . .
H H27 0.203544 0.455631 0.197823 0.063 Uiso calc U . R 1 . .
C C28 0.27136(9) 0.35490(18) 0.21583(9) 0.0429(5) Uani d . . . 1 . .
H H28 0.259118 0.295139 0.188864 0.052 Uiso calc U . R 1 . .
C C29 0.36602(8) 0.21638(19) 0.18559(8) 0.0371(5) Uani d . . . 1 . .
C C30 0.36937(9) 0.1001(2) 0.17083(9) 0.0484(5) Uani d . . . 1 . .
H H30 0.366335 0.041318 0.198881 0.058 Uiso calc U . R 1 . .
C C31 0.37719(10) 0.0691(3) 0.11485(11) 0.0623(7) Uani d . . . 1 . .
H H31 0.380076 -0.010855 0.105102 0.075 Uiso calc U . R 1 . .
C C32 0.38072(10) 0.1523(3) 0.07402(11) 0.0660(8) Uani d . . . 1 . .
H H32 0.385634 0.130524 0.035816 0.079 Uiso calc U . R 1 . .
C C33 0.37717(9) 0.2678(3) 0.08814(10) 0.0653(8) Uani d . . . 1 . .
H H33 0.379611 0.325703 0.059534 0.078 Uiso calc U . R 1 . .
C C34 0.37004(9) 0.3009(2) 0.14393(9) 0.0502(6) Uani d . . . 1 . .
H H34 0.367933 0.381153 0.153444 0.06 Uiso calc U . R 1 . .
C C11 0.30988(13) 0.8072(2) 0.41616(11) 0.0665(8) Uani d . . . 1 . .
H H11 0.290293 0.878533 0.409906 0.08 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C5 . 1.743(2) ?
S1 C13 . 1.743(3) ?
N1 C20 . 1.410(2) ?
N1 C29 . 1.424(2) ?
N1 C23 . 1.424(2) ?
O1 C1 . 1.221(2) ?
C1 C2 . 1.489(3) ?
C1 C14 . 1.501(3) ?
C2 C7 . 1.390(3) ?
C2 C3 . 1.394(3) ?
C3 C4 . 1.385(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.405(3) ?
C7 C6 . 1.390(3) ?
C7 H7 . 0.95 ?
C6 C8 . 1.458(3) ?
C8 C9 . 1.389(3) ?
C8 C13 . 1.398(3) ?
C9 C10 . 1.384(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.383(4) ?
C10 H10 . 0.95 ?
C12 C11 . 1.372(4) ?
C12 C13 . 1.399(3) ?
C12 H12 . 0.95 ?
C14 C15 . 1.392(2) ?
C14 C16 . 1.411(3) ?
C15 C16 5_656 1.389(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.480(2) ?
C17 C18 . 1.392(3) ?
C17 C22 . 1.395(3) ?
C18 C19 . 1.377(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.391(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.386(3) ?
C21 C22 . 1.380(3) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.382(3) ?
C23 C24 . 1.383(3) ?
C24 C25 . 1.381(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.376(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.367(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.378(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.384(3) ?
C29 C34 . 1.387(3) ?
C30 C31 . 1.393(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.361(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.370(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.391(3) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C11 H11 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 S1 C13 . . 91.48(10) ?
C20 N1 C29 . . 121.33(15) ?
C20 N1 C23 . . 119.16(15) ?
C29 N1 C23 . . 119.33(15) ?
O1 C1 C2 . . 120.63(18) ?
O1 C1 C14 . . 118.48(17) ?
C2 C1 C14 . . 120.83(17) ?
C7 C2 C3 . . 120.34(18) ?
C7 C2 C1 . . 118.20(18) ?
C3 C2 C1 . . 121.42(17) ?
C4 C3 C2 . . 120.86(18) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 118.37(19) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C4 C5 C6 . . 121.62(18) ?
C4 C5 S1 . . 126.08(16) ?
C6 C5 S1 . . 112.30(15) ?
C6 C7 C2 . . 119.88(19) ?
C6 C7 H7 . . 120.1 ?
C2 C7 H7 . . 120.1 ?
C7 C6 C5 . . 118.89(18) ?
C7 C6 C8 . . 129.22(19) ?
C5 C6 C8 . . 111.86(18) ?
C9 C8 C13 . . 119.55(19) ?
C9 C8 C6 . . 128.8(2) ?
C13 C8 C6 . . 111.6(2) ?
C10 C9 C8 . . 119.2(3) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
C11 C10 C9 . . 120.5(3) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C11 C12 C13 . . 117.8(3) ?
C11 C12 H12 . . 121.1 ?
C13 C12 H12 . . 121.1 ?
C8 C13 C12 . . 121.2(2) ?
C8 C13 S1 . . 112.69(15) ?
C12 C13 S1 . . 126.1(2) ?
C15 C14 C16 . . 119.59(17) ?
C15 C14 C1 . . 116.49(17) ?
C16 C14 C1 . . 123.90(16) ?
C16 C15 C14 5_656 . 122.86(18) ?
C16 C15 H15 5_656 . 118.6 ?
C14 C15 H15 . . 118.6 ?
C15 C16 C14 5_656 . 117.55(16) ?
C15 C16 C17 5_656 . 120.49(17) ?
C14 C16 C17 . . 121.93(16) ?
C18 C17 C22 . . 117.31(16) ?
C18 C17 C16 . . 121.85(16) ?
C22 C17 C16 . . 120.80(17) ?
C19 C18 C17 . . 121.71(17) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
C18 C19 C20 . . 120.43(18) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C21 C20 C19 . . 118.44(17) ?
C21 C20 N1 . . 121.43(17) ?
C19 C20 N1 . . 120.13(17) ?
C22 C21 C20 . . 120.82(18) ?
C22 C21 H21 . . 119.6 ?
C20 C21 H21 . . 119.6 ?
C21 C22 C17 . . 121.18(18) ?
C21 C22 H22 . . 119.4 ?
C17 C22 H22 . . 119.4 ?
C28 C23 C24 . . 118.98(18) ?
C28 C23 N1 . . 119.78(17) ?
C24 C23 N1 . . 121.24(17) ?
C25 C24 C23 . . 120.12(19) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.7(2) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C27 C26 C25 . . 119.0(2) ?
C27 C26 H26 . . 120.5 ?
C25 C26 H26 . . 120.5 ?
C26 C27 C28 . . 121.0(2) ?
C26 C27 H27 . . 119.5 ?
C28 C27 H27 . . 119.5 ?
C27 C28 C23 . . 120.14(19) ?
C27 C28 H28 . . 119.9 ?
C23 C28 H28 . . 119.9 ?
C30 C29 C34 . . 119.2(2) ?
C30 C29 N1 . . 120.58(18) ?
C34 C29 N1 . . 120.22(19) ?
C29 C30 C31 . . 120.1(2) ?
C29 C30 H30 . . 120.0 ?
C31 C30 H30 . . 120.0 ?
C32 C31 C30 . . 120.5(3) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 119.8(2) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C32 C33 C34 . . 120.7(3) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C29 C34 C33 . . 119.7(2) ?
C29 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C12 C11 C10 . . 121.7(2) ?
C12 C11 H11 . . 119.1 ?
C10 C11 H11 . . 119.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C7 . . . . -19.6(3) ?
C14 C1 C2 C7 . . . . 163.23(17) ?
O1 C1 C2 C3 . . . . 158.0(2) ?
C14 C1 C2 C3 . . . . -19.1(3) ?
C7 C2 C3 C4 . . . . 1.7(3) ?
C1 C2 C3 C4 . . . . -175.84(18) ?
C2 C3 C4 C5 . . . . -1.0(3) ?
C3 C4 C5 C6 . . . . -1.1(3) ?
C3 C4 C5 S1 . . . . 177.61(15) ?
C13 S1 C5 C4 . . . . -178.84(19) ?
C13 S1 C5 C6 . . . . -0.07(15) ?
C3 C2 C7 C6 . . . . -0.5(3) ?
C1 C2 C7 C6 . . . . 177.20(17) ?
C2 C7 C6 C5 . . . . -1.5(3) ?
C2 C7 C6 C8 . . . . -179.33(18) ?
C4 C5 C6 C7 . . . . 2.3(3) ?
S1 C5 C6 C7 . . . . -176.53(14) ?
C4 C5 C6 C8 . . . . -179.51(17) ?
S1 C5 C6 C8 . . . . 1.6(2) ?
C7 C6 C8 C9 . . . . -6.9(3) ?
C5 C6 C8 C9 . . . . 175.12(19) ?
C7 C6 C8 C13 . . . . 175.10(19) ?
C5 C6 C8 C13 . . . . -2.8(2) ?
C13 C8 C9 C10 . . . . -1.6(3) ?
C6 C8 C9 C10 . . . . -179.4(2) ?
C8 C9 C10 C11 . . . . -1.5(3) ?
C9 C8 C13 C12 . . . . 3.4(3) ?
C6 C8 C13 C12 . . . . -178.42(18) ?
C9 C8 C13 S1 . . . . -175.37(15) ?
C6 C8 C13 S1 . . . . 2.8(2) ?
C11 C12 C13 C8 . . . . -2.1(3) ?
C11 C12 C13 S1 . . . . 176.52(18) ?
C5 S1 C13 C8 . . . . -1.61(16) ?
C5 S1 C13 C12 . . . . 179.7(2) ?
O1 C1 C14 C15 . . . . -51.2(3) ?
C2 C1 C14 C15 . . . . 126.0(2) ?
O1 C1 C14 C16 . . . . 130.5(2) ?
C2 C1 C14 C16 . . . . -52.3(3) ?
C16 C14 C15 C16 . . . 5_656 0.6(3) ?
C1 C14 C15 C16 . . . 5_656 -177.84(17) ?
C15 C14 C16 C15 . . . 5_656 -0.5(3) ?
C1 C14 C16 C15 . . . 5_656 177.74(18) ?
C15 C14 C16 C17 . . . . 177.70(17) ?
C1 C14 C16 C17 . . . . -4.0(3) ?
C15 C16 C17 C18 5_656 . . . 136.92(19) ?
C14 C16 C17 C18 . . . . -41.3(3) ?
C15 C16 C17 C22 5_656 . . . -45.1(3) ?
C14 C16 C17 C22 . . . . 136.8(2) ?
C22 C17 C18 C19 . . . . -2.5(3) ?
C16 C17 C18 C19 . . . . 175.63(18) ?
C17 C18 C19 C20 . . . . 0.0(3) ?
C18 C19 C20 C21 . . . . 2.8(3) ?
C18 C19 C20 N1 . . . . -176.66(18) ?
C29 N1 C20 C21 . . . . 36.0(3) ?
C23 N1 C20 C21 . . . . -138.9(2) ?
C29 N1 C20 C19 . . . . -144.57(19) ?
C23 N1 C20 C19 . . . . 40.5(3) ?
C19 C20 C21 C22 . . . . -3.1(3) ?
N1 C20 C21 C22 . . . . 176.37(19) ?
C20 C21 C22 C17 . . . . 0.6(3) ?
C18 C17 C22 C21 . . . . 2.2(3) ?
C16 C17 C22 C21 . . . . -175.93(19) ?
C20 N1 C23 C28 . . . . -136.1(2) ?
C29 N1 C23 C28 . . . . 48.9(3) ?
C20 N1 C23 C24 . . . . 44.3(3) ?
C29 N1 C23 C24 . . . . -130.8(2) ?
C28 C23 C24 C25 . . . . -0.6(3) ?
N1 C23 C24 C25 . . . . 179.0(2) ?
C23 C24 C25 C26 . . . . 0.1(4) ?
C24 C25 C26 C27 . . . . 0.0(4) ?
C25 C26 C27 C28 . . . . 0.5(4) ?
C26 C27 C28 C23 . . . . -1.0(4) ?
C24 C23 C28 C27 . . . . 1.1(3) ?
N1 C23 C28 C27 . . . . -178.6(2) ?
C20 N1 C29 C30 . . . . 42.9(3) ?
C23 N1 C29 C30 . . . . -142.1(2) ?
C20 N1 C29 C34 . . . . -139.1(2) ?
C23 N1 C29 C34 . . . . 35.8(3) ?
C34 C29 C30 C31 . . . . 0.6(3) ?
N1 C29 C30 C31 . . . . 178.55(19) ?
C29 C30 C31 C32 . . . . -1.1(4) ?
C30 C31 C32 C33 . . . . 0.7(4) ?
C31 C32 C33 C34 . . . . 0.1(4) ?
C30 C29 C34 C33 . . . . 0.2(3) ?
N1 C29 C34 C33 . . . . -177.78(19) ?
C32 C33 C34 C29 . . . . -0.5(4) ?
C13 C12 C11 C10 . . . . -1.0(4) ?
C9 C10 C11 C12 . . . . 2.8(4) ?


