# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_SCP
_audit_block_doi                 10.5517/cc1jpy9g
_database_code_depnum_ccdc_archive 'CCDC 1421266'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5SC04155D 2016
_audit_update_record             
;
2015-12-23 deposited with the CCDC.	2020-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        SCP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 N2 O2 S2'
_chemical_formula_weight         656.78

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.365(4)
_cell_length_b                   12.947(3)
_cell_length_c                   13.257(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.41(3)
_cell_angle_gamma                90.00
_cell_volume                     3188.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7565
_cell_measurement_theta_min      4.2150
_cell_measurement_theta_max      66.8200

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27632
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7240
_reflns_number_gt                5482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0565P)²+1.3644P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7240
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_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 0.27022(3) 0.59796(4) 0.36705(4) 0.02317(13) Uani 1 1 d . . .
S2 S 0.36685(3) 0.06685(5) 0.66280(4) 0.03305(15) Uani 1 1 d . . .
O1 O 0.23216(8) 0.58470(12) 0.25793(11) 0.0318(3) Uani 1 1 d . . .
O2 O 0.32427(8) 0.67792(11) 0.39722(12) 0.0311(3) Uani 1 1 d . . .
C25 C 0.31148(10) 0.48015(15) 0.41626(14) 0.0216(4) Uani 1 1 d . . .
N2 N 0.42700(9) 0.21036(13) 0.53349(12) 0.0245(4) Uani 1 1 d . . .
N1 N -0.09161(9) 0.69494(14) 0.79593(13) 0.0284(4) Uani 1 1 d . . .
C22 C 0.20681(11) 0.62141(15) 0.43776(15) 0.0240(4) Uani 1 1 d . . .
C23 C 0.22524(11) 0.68501(16) 0.52622(16) 0.0289(5) Uani 1 1 d . . .
H23 H 0.2704 0.7160 0.5472 0.035 Uiso 1 1 calc R . .
C29 C 0.33141(11) 0.29814(15) 0.39945(15) 0.0242(4) Uani 1 1 d . . .
H29 H 0.3198 0.2369 0.3617 0.029 Uiso 1 1 calc R . .
C37 C 0.37599(11) 0.03903(16) 0.53641(15) 0.0261(4) Uani 1 1 d . . .
C31 C 0.46880(11) 0.20582(16) 0.64188(15) 0.0256(4) Uani 1 1 d . . .
C13 C -0.04166(11) 0.68993(16) 0.73451(16) 0.0265(4) Uani 1 1 d . . .
C36 C 0.44536(11) 0.14283(17) 0.71127(16) 0.0270(4) Uani 1 1 d . . .
C19 C 0.10839(11) 0.65508(16) 0.55293(15) 0.0249(4) Uani 1 1 d . . .
C27 C 0.40061(11) 0.39180(16) 0.55263(15) 0.0261(4) Uani 1 1 d . . .
H27 H 0.4349 0.3931 0.6178 0.031 Uiso 1 1 calc R . .
C26 C 0.36388(11) 0.48104(16) 0.51288(15) 0.0259(4) Uani 1 1 d . . .
H26 H 0.3742 0.5422 0.5510 0.031 Uiso 1 1 calc R . .
C28 C 0.38655(10) 0.29895(15) 0.49534(14) 0.0217(4) Uani 1 1 d . . .
C14 C -0.06648(12) 0.68655(18) 0.62565(16) 0.0312(5) Uani 1 1 d . . .
H14 H -0.1155 0.6905 0.5920 0.037 Uiso 1 1 calc R . .
C20 C 0.09075(12) 0.59176(17) 0.46331(16) 0.0294(5) Uani 1 1 d . . .
H20 H 0.0457 0.5607 0.4420 0.035 Uiso 1 1 calc R . .
C24 C 0.17610(12) 0.70195(17) 0.58278(16) 0.0297(5) Uani 1 1 d . . .
H24 H 0.1883 0.7450 0.6413 0.036 Uiso 1 1 calc R . .
C41 C 0.41946(12) 0.08731(16) 0.38894(16) 0.0284(5) Uani 1 1 d . . .
H41 H 0.4426 0.1343 0.3565 0.034 Uiso 1 1 calc R . .
C42 C 0.40678(11) 0.11193(15) 0.48478(15) 0.0243(4) Uani 1 1 d . . .
C17 C 0.08004(12) 0.67771(19) 0.72484(17) 0.0340(5) Uani 1 1 d . . .
H17 H 0.1292 0.6762 0.7586 0.041 Uiso 1 1 calc R . .
C11 C -0.07163(12) 0.51912(18) 0.88066(16) 0.0314(5) Uani 1 1 d . . .
H11 H -0.0359 0.4989 0.8504 0.038 Uiso 1 1 calc R . .
C30 C 0.29438(11) 0.38842(15) 0.36103(15) 0.0228(4) Uani 1 1 d . . .
H30 H 0.2579 0.3872 0.2979 0.027 Uiso 1 1 calc R . .
C32 C 0.53195(12) 0.26249(17) 0.67761(17) 0.0303(5) Uani 1 1 d . . .
H32 H 0.5494 0.3002 0.6303 0.036 Uiso 1 1 calc R . .
C5 C -0.22946(12) 0.82207(19) 0.88309(16) 0.0323(5) Uani 1 1 d . . .
H5 H -0.2575 0.8064 0.9275 0.039 Uiso 1 1 calc R . .
C16 C 0.05603(11) 0.67057(16) 0.61518(15) 0.0256(4) Uani 1 1 d . . .
C6 C -0.17985(11) 0.75061(17) 0.86655(15) 0.0268(4) Uani 1 1 d . . .
C1 C -0.13773(11) 0.77709(17) 0.79825(15) 0.0263(4) Uani 1 1 d . . .
C33 C 0.56914(12) 0.26295(18) 0.78421(17) 0.0343(5) Uani 1 1 d . . .
H33 H 0.6105 0.3027 0.8087 0.041 Uiso 1 1 calc R . .
C38 C 0.35352(12) -0.05570(17) 0.48760(18) 0.0323(5) Uani 1 1 d . . .
H38 H 0.3319 -0.1041 0.5208 0.039 Uiso 1 1 calc R . .
C7 C -0.15833(11) 0.64770(17) 0.90593(15) 0.0265(4) Uani 1 1 d . . .
C15 C -0.01751(12) 0.67716(18) 0.56721(16) 0.0307(5) Uani 1 1 d . . .
H15 H -0.0344 0.6752 0.4942 0.037 Uiso 1 1 calc R . .
C9 C -0.14869(13) 0.48395(19) 0.99310(17) 0.0375(5) Uani 1 1 d . . .
H9 H -0.1631 0.4386 1.0377 0.045 Uiso 1 1 calc R . .
C12 C -0.10377(11) 0.61604(17) 0.86097(15) 0.0264(4) Uani 1 1 d . . .
C34 C 0.54389(13) 0.20349(19) 0.85365(18) 0.0387(6) Uani 1 1 d . . .
H34 H 0.5677 0.2054 0.9252 0.046 Uiso 1 1 calc R . .
C18 C 0.03151(12) 0.68698(19) 0.78380(16) 0.0336(5) Uani 1 1 d . . .
H18 H 0.0482 0.6912 0.8567 0.040 Uiso 1 1 calc R . .
C21 C 0.13968(12) 0.57496(17) 0.40614(16) 0.0293(5) Uani 1 1 d . . .
H21 H 0.1275 0.5328 0.3470 0.035 Uiso 1 1 calc R . .
C4 C -0.23640(13) 0.91653(19) 0.83256(18) 0.0386(6) Uani 1 1 d . . .
H4 H -0.2691 0.9647 0.8437 0.046 Uiso 1 1 calc R . .
C8 C -0.18035(12) 0.58008(19) 0.97291(16) 0.0335(5) Uani 1 1 d . . .
H8 H -0.2160 0.5996 1.0036 0.040 Uiso 1 1 calc R . .
C10 C -0.09503(13) 0.45410(19) 0.94698(17) 0.0360(5) Uani 1 1 d . . .
H10 H -0.0746 0.3888 0.9613 0.043 Uiso 1 1 calc R . .
C39 C 0.36300(13) -0.07811(17) 0.39075(18) 0.0335(5) Uani 1 1 d . . .
H39 H 0.3464 -0.1403 0.3577 0.040 Uiso 1 1 calc R . .
C35 C 0.48380(13) 0.14146(19) 0.81748(17) 0.0347(5) Uani 1 1 d . . .
H35 H 0.4690 0.0989 0.8640 0.042 Uiso 1 1 calc R . .
C40 C 0.39746(13) -0.00742(17) 0.34260(17) 0.0322(5) Uani 1 1 d . . .
H40 H 0.4058 -0.0239 0.2788 0.039 Uiso 1 1 calc R . .
C2 C -0.14436(12) 0.87165(18) 0.74759(17) 0.0334(5) Uani 1 1 d . . .
H2 H -0.1161 0.8883 0.7037 0.040 Uiso 1 1 calc R . .
C3 C -0.19473(14) 0.94056(19) 0.76477(18) 0.0389(5) Uani 1 1 d . . .
H3 H -0.2010 1.0041 0.7306 0.047 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 O1 1.4363(16) . ?
S1 O2 1.4459(16) . ?
S1 C25 1.760(2) . ?
S1 C22 1.769(2) . ?
S2 C37 1.771(2) . ?
S2 C36 1.772(2) . ?
C25 C30 1.385(3) . ?
C25 C26 1.392(3) . ?
N2 C28 1.400(2) . ?
N2 C42 1.432(3) . ?
N2 C31 1.437(3) . ?
N1 C1 1.395(3) . ?
N1 C12 1.399(3) . ?
N1 C13 1.431(3) . ?
C22 C21 1.386(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9300 . ?
C29 C30 1.390(3) . ?
C29 C28 1.411(3) . ?
C29 H29 0.9300 . ?
C37 C42 1.395(3) . ?
C37 C38 1.398(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.398(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.387(3) . ?
C36 C35 1.395(3) . ?
C19 C24 1.397(3) . ?
C19 C20 1.404(3) . ?
C19 C16 1.491(3) . ?
C27 C26 1.381(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C41 C40 1.384(3) . ?
C41 C42 1.397(3) . ?
C41 H41 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C16 1.399(3) . ?
C17 H17 0.9300 . ?
C11 C10 1.383(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9300 . ?
C5 C4 1.383(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C16 C15 1.389(3) . ?
C6 C1 1.421(3) . ?
C6 C7 1.449(3) . ?
C1 C2 1.385(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9300 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9300 . ?
C7 C8 1.397(3) . ?
C7 C12 1.413(3) . ?
C15 H15 0.9300 . ?
C9 C8 1.380(3) . ?
C9 C10 1.401(3) . ?
C9 H9 0.9300 . ?
C34 C35 1.383(4) . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C4 C3 1.402(3) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9300 . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C2 C3 1.387(3) . ?
C2 H2 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
O1 S1 O2 119.32(9) . . ?
O1 S1 C25 108.66(9) . . ?
O2 S1 C25 107.50(9) . . ?
O1 S1 C22 108.58(10) . . ?
O2 S1 C22 106.68(9) . . ?
C25 S1 C22 105.23(9) . . ?
C37 S2 C36 98.70(10) . . ?
C30 C25 C26 119.80(18) . . ?
C30 C25 S1 122.10(15) . . ?
C26 C25 S1 118.09(15) . . ?
C28 N2 C42 120.80(16) . . ?
C28 N2 C31 119.61(16) . . ?
C42 N2 C31 114.79(16) . . ?
C1 N1 C12 108.84(16) . . ?
C1 N1 C13 125.95(17) . . ?
C12 N1 C13 125.18(17) . . ?
C21 C22 C23 120.41(19) . . ?
C21 C22 S1 119.84(15) . . ?
C23 C22 S1 119.74(16) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C30 C29 C28 120.31(18) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C42 C37 C38 119.14(18) . . ?
C42 C37 S2 119.84(16) . . ?
C38 C37 S2 121.02(16) . . ?
C32 C31 C36 120.13(19) . . ?
C32 C31 N2 120.80(18) . . ?
C36 C31 N2 119.07(19) . . ?
C18 C13 C14 119.90(19) . . ?
C18 C13 N1 119.96(18) . . ?
C14 C13 N1 120.14(19) . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 S2 121.18(17) . . ?
C31 C36 S2 119.35(16) . . ?
C24 C19 C20 118.56(18) . . ?
C24 C19 C16 121.04(18) . . ?
C20 C19 C16 120.40(19) . . ?
C26 C27 C28 120.57(18) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 120.49(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N2 C28 C27 120.11(18) . . ?
N2 C28 C29 121.55(17) . . ?
C27 C28 C29 118.34(18) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C23 C24 C19 120.75(19) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C40 C41 C42 119.65(19) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 120.08(19) . . ?
C37 C42 N2 118.76(17) . . ?
C41 C42 N2 121.13(18) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C25 C30 C29 120.36(18) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C15 C16 C17 117.95(18) . . ?
C15 C16 C19 121.65(18) . . ?
C17 C16 C19 120.39(19) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 133.96(19) . . ?
C1 C6 C7 107.04(18) . . ?
C2 C1 N1 129.47(19) . . ?
C2 C1 C6 122.1(2) . . ?
N1 C1 C6 108.45(18) . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 C6 134.2(2) . . ?
C12 C7 C6 106.75(17) . . ?
C14 C15 C16 121.56(19) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C12 N1 129.01(19) . . ?
C11 C12 C7 122.04(19) . . ?
N1 C12 C7 108.93(18) . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C13 C18 C17 120.19(19) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C21 C22 119.59(19) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

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
O1 S1 C25 C30 -12.72(19) . . . . ?
O2 S1 C25 C30 -143.14(16) . . . . ?
C22 S1 C25 C30 103.41(17) . . . . ?
O1 S1 C25 C26 165.93(15) . . . . ?
O2 S1 C25 C26 35.52(18) . . . . ?
C22 S1 C25 C26 -77.93(17) . . . . ?
O1 S1 C22 C21 33.46(19) . . . . ?
O2 S1 C22 C21 163.25(17) . . . . ?
C25 S1 C22 C21 -82.73(18) . . . . ?
O1 S1 C22 C23 -147.76(17) . . . . ?
O2 S1 C22 C23 -17.97(19) . . . . ?
C25 S1 C22 C23 96.05(18) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
S1 C22 C23 C24 -178.84(16) . . . . ?
C36 S2 C37 C42 -33.52(19) . . . . ?
C36 S2 C37 C38 145.74(18) . . . . ?
C28 N2 C31 C32 -73.4(2) . . . . ?
C42 N2 C31 C32 130.9(2) . . . . ?
C28 N2 C31 C36 107.1(2) . . . . ?
C42 N2 C31 C36 -48.6(2) . . . . ?
C1 N1 C13 C18 114.8(2) . . . . ?
C12 N1 C13 C18 -67.5(3) . . . . ?
C1 N1 C13 C14 -66.1(3) . . . . ?
C12 N1 C13 C14 111.6(2) . . . . ?
C32 C31 C36 C35 3.3(3) . . . . ?
N2 C31 C36 C35 -177.15(18) . . . . ?
C32 C31 C36 S2 -177.22(16) . . . . ?
N2 C31 C36 S2 2.4(3) . . . . ?
C37 S2 C36 C35 -146.71(18) . . . . ?
C37 S2 C36 C31 33.79(18) . . . . ?
C28 C27 C26 C25 1.1(3) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
S1 C25 C26 C27 -176.64(16) . . . . ?
C42 N2 C28 C27 170.73(18) . . . . ?
C31 N2 C28 C27 16.5(3) . . . . ?
C42 N2 C28 C29 -9.5(3) . . . . ?
C31 N2 C28 C29 -163.75(18) . . . . ?
C26 C27 C28 N2 176.28(18) . . . . ?
C26 C27 C28 C29 -3.5(3) . . . . ?
C30 C29 C28 N2 -176.97(17) . . . . ?
C30 C29 C28 C27 2.8(3) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
N1 C13 C14 C15 -177.2(2) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C16 C19 C20 C21 -178.5(2) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C20 C19 C24 C23 -1.0(3) . . . . ?
C16 C19 C24 C23 178.2(2) . . . . ?
C38 C37 C42 C41 -4.4(3) . . . . ?
S2 C37 C42 C41 174.83(16) . . . . ?
C38 C37 C42 N2 177.52(19) . . . . ?
S2 C37 C42 N2 -3.2(3) . . . . ?
C40 C41 C42 C37 3.8(3) . . . . ?
C40 C41 C42 N2 -178.23(19) . . . . ?
C28 N2 C42 C37 -106.4(2) . . . . ?
C31 N2 C42 C37 49.0(3) . . . . ?
C28 N2 C42 C41 75.6(3) . . . . ?
C31 N2 C42 C41 -129.0(2) . . . . ?
C26 C25 C30 C29 -2.7(3) . . . . ?
S1 C25 C30 C29 175.90(15) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C36 C31 C32 C33 -4.9(3) . . . . ?
N2 C31 C32 C33 175.48(19) . . . . ?
C18 C17 C16 C15 2.5(3) . . . . ?
C18 C17 C16 C19 -176.8(2) . . . . ?
C24 C19 C16 C15 144.2(2) . . . . ?
C20 C19 C16 C15 -36.5(3) . . . . ?
C24 C19 C16 C17 -36.5(3) . . . . ?
C20 C19 C16 C17 142.7(2) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C12 N1 C1 C2 179.1(2) . . . . ?
C13 N1 C1 C2 -2.9(4) . . . . ?
C12 N1 C1 C6 0.4(2) . . . . ?
C13 N1 C1 C6 178.37(19) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C7 C6 C1 C2 -179.4(2) . . . . ?
C5 C6 C1 N1 178.88(19) . . . . ?
C7 C6 C1 N1 -0.5(2) . . . . ?
C31 C32 C33 C34 2.2(3) . . . . ?
C42 C37 C38 C39 1.4(3) . . . . ?
S2 C37 C38 C39 -177.82(18) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C1 C6 C7 C8 -178.6(2) . . . . ?
C5 C6 C7 C12 -178.8(2) . . . . ?
C1 C6 C7 C12 0.5(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C17 C16 C15 C14 -2.4(3) . . . . ?
C19 C16 C15 C14 176.8(2) . . . . ?
C10 C11 C12 N1 -178.4(2) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C1 N1 C12 C11 178.3(2) . . . . ?
C13 N1 C12 C11 0.3(3) . . . . ?
C1 N1 C12 C7 -0.1(2) . . . . ?
C13 N1 C12 C7 -178.08(19) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C6 C7 C12 C11 -178.73(19) . . . . ?
C8 C7 C12 N1 179.01(18) . . . . ?
C6 C7 C12 N1 -0.3(2) . . . . ?
C32 C33 C34 C35 2.2(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
N1 C13 C18 C17 177.3(2) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C23 C22 C21 C20 -0.2(3) . . . . ?
S1 C22 C21 C20 178.54(17) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 178.6(2) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C37 C38 C39 C40 2.2(3) . . . . ?
C33 C34 C35 C36 -3.8(3) . . . . ?
C31 C36 C35 C34 1.1(3) . . . . ?
S2 C36 C35 C34 -178.40(17) . . . . ?
C42 C41 C40 C39 -0.1(3) . . . . ?
C38 C39 C40 C41 -2.9(3) . . . . ?
N1 C1 C2 C3 -179.3(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.060
