# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_md054
_database_code_depnum_ccdc_archive 'CCDC 2109395'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-06-14T11:50:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H32 N4 S8'
_chemical_formula_sum            'C44 H32 N4 S8'
_chemical_formula_weight         873.21

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   13.6654(2)
_cell_length_b                   14.8503(2)
_cell_length_c                   20.1186(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8500(10)
_cell_angle_gamma                90
_cell_volume                     4077.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    11855
_cell_measurement_theta_min      2.919
_cell_measurement_theta_max      76.227

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.201
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1808

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_number            17395
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.238
_diffrn_reflns_theta_max         76.421
_diffrn_reflns_theta_full        75
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             8328
_reflns_number_gt                7702
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+4.5311P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.33609(17) 0.43041(15) 0.98956(11) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.47835(19) 0.3696(2) 1.07055(13) 0.0370(6) Uani 1 1 d . . . . .
C3 C 0.46115(18) 0.45302(19) 1.09190(12) 0.0338(5) Uani 1 1 d . . . . .
C4 C 0.6272(2) 0.2512(2) 1.0464(2) 0.0597(10) Uani 1 1 d . . . . .
H4A H 0.587281 0.212172 1.018351 0.09 Uiso 1 1 calc R U . . .
H4B H 0.682533 0.218197 1.064885 0.09 Uiso 1 1 calc R U . . .
H4C H 0.649698 0.30079 1.020661 0.09 Uiso 1 1 calc R U . . .
C5 C 0.4203(3) 0.5208(3) 1.21368(17) 0.0735(13) Uani 1 1 d . . . . .
H5A H 0.372411 0.559892 1.192388 0.11 Uiso 1 1 calc R U . . .
H5B H 0.444006 0.547123 1.255004 0.11 Uiso 1 1 calc R U . . .
H5C H 0.390977 0.463477 1.222141 0.11 Uiso 1 1 calc R U . . .
C6 C 0.26530(16) 0.44062(14) 0.94054(10) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.24228(15) 0.37166(14) 0.88944(10) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.23430(16) 0.28046(15) 0.90480(11) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.242338 0.262578 0.949032 0.028 Uiso 1 1 calc R U . . .
C9 C 0.21467(16) 0.21513(15) 0.85613(11) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.20052(15) 0.24284(15) 0.78962(11) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.20366(15) 0.33471(15) 0.77469(11) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.191567 0.352879 0.730809 0.028 Uiso 1 1 calc R U . . .
C12 C 0.22424(15) 0.40009(14) 0.82310(10) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.22659(16) 0.49742(15) 0.80880(11) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.19299(15) 0.55500(14) 0.86307(11) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.14144(16) 0.63508(15) 0.85246(11) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.129152 0.654866 0.808986 0.03 Uiso 1 1 calc R U . . .
C16 C 0.10742(16) 0.68689(15) 0.90457(11) 0.0244(4) Uani 1 1 d . . . . .
C17 C 0.12462(16) 0.65613(15) 0.97046(11) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.17380(16) 0.57502(15) 0.98126(11) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.182468 0.553297 1.024512 0.028 Uiso 1 1 calc R U . . .
C19 C 0.21043(15) 0.52540(14) 0.92938(11) 0.0218(4) Uani 1 1 d . . . . .
C20 C 0.26490(16) 0.53199(16) 0.75317(11) 0.0259(4) Uani 1 1 d . . . . .
C21 C 0.3735(2) 0.5498(2) 0.64992(13) 0.0402(6) Uani 1 1 d . . . . .
C22 C 0.3601(2) 0.6338(2) 0.67224(14) 0.0429(6) Uani 1 1 d . . . . .
C23 C 0.3908(3) 0.4215(3) 0.55076(17) 0.0587(9) Uani 1 1 d . . . . .
H23A H 0.389536 0.374577 0.583555 0.088 Uiso 1 1 calc R U . . .
H23B H 0.425831 0.400909 0.513453 0.088 Uiso 1 1 calc R U . . .
H23C H 0.324935 0.436817 0.536202 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5204(3) 0.7426(3) 0.6945(3) 0.0788(14) Uani 1 1 d . . . . .
H24A H 0.50172 0.746069 0.73983 0.118 Uiso 1 1 calc R U . . .
H24B H 0.555409 0.796155 0.683519 0.118 Uiso 1 1 calc R U . . .
H24C H 0.56171 0.691017 0.68928 0.118 Uiso 1 1 calc R U . . .
C25 C 0.21309(16) 0.11992(15) 0.87865(11) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.27765(19) 0.05626(17) 0.85556(14) 0.0344(5) Uani 1 1 d . . . . .
H26 H 0.318895 0.070894 0.821784 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2802(2) -0.02915(17) 0.88320(15) 0.0390(6) Uani 1 1 d . . . . .
H27 H 0.324969 -0.070208 0.867544 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1580(2) 0.00448(17) 0.95122(13) 0.0348(5) Uani 1 1 d . . . . .
H28 H 0.115138 -0.013034 0.983293 0.042 Uiso 1 1 calc R U . . .
C29 C 0.15140(18) 0.09181(16) 0.92741(12) 0.0301(5) Uani 1 1 d . . . . .
H29 H 0.1059 0.13146 0.943973 0.036 Uiso 1 1 calc R U . . .
C30 C 0.17785(17) 0.17974(15) 0.73368(11) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.2288(2) 0.18637(18) 0.67552(13) 0.0352(5) Uani 1 1 d . . . . .
H31 H 0.279199 0.228017 0.672396 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2036(2) 0.1304(2) 0.62266(14) 0.0441(7) Uani 1 1 d . . . . .
H32 H 0.237835 0.136489 0.58411 0.053 Uiso 1 1 calc R U . . .
C33 C 0.0848(2) 0.06229(18) 0.67911(13) 0.0379(6) Uani 1 1 d . . . . .
H33 H 0.035328 0.019442 0.680872 0.045 Uiso 1 1 calc R U . . .
C34 C 0.10333(18) 0.11607(16) 0.73475(12) 0.0296(5) Uani 1 1 d . . . . .
H34 H 0.066528 0.10963 0.772119 0.035 Uiso 1 1 calc R U . . .
C35 C 0.09642(16) 0.70586(15) 1.03106(11) 0.0241(4) Uani 1 1 d . . . . .
C36 C 0.04501(18) 0.66267(17) 1.07979(13) 0.0312(5) Uani 1 1 d . . . . .
H36 H 0.024274 0.603457 1.073756 0.037 Uiso 1 1 calc R U . . .
C37 C 0.02504(19) 0.70876(19) 1.13733(13) 0.0359(6) Uani 1 1 d . . . . .
H37 H -0.009657 0.678761 1.169216 0.043 Uiso 1 1 calc R U . . .
C38 C 0.10277(18) 0.83469(17) 1.10299(13) 0.0319(5) Uani 1 1 d . . . . .
H38 H 0.123256 0.893658 1.110707 0.038 Uiso 1 1 calc R U . . .
C39 C 0.12600(17) 0.79455(15) 1.04371(12) 0.0266(4) Uani 1 1 d . . . . .
H39 H 0.160825 0.82617 1.012731 0.032 Uiso 1 1 calc R U . . .
C40 C 0.05029(18) 0.76953(15) 0.88721(12) 0.0290(5) Uani 1 1 d . . . . .
C41 C -0.0339(2) 0.79336(18) 0.91888(13) 0.0364(6) Uani 1 1 d . . . . .
H41 H -0.056703 0.75752 0.952709 0.044 Uiso 1 1 calc R U . . .
C42 C -0.0836(2) 0.8715(2) 0.89942(15) 0.0464(7) Uani 1 1 d . . . . .
H42 H -0.139847 0.886188 0.921304 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0230(3) 0.90265(19) 0.82115(16) 0.0491(8) Uani 1 1 d . . . . .
H43 H 0.043579 0.940054 0.787498 0.059 Uiso 1 1 calc R U . . .
C44 C 0.0777(2) 0.82546(17) 0.83597(14) 0.0386(6) Uani 1 1 d . . . . .
H44 H 0.131981 0.811487 0.811832 0.046 Uiso 1 1 calc R U . . .
N1 N 0.22236(17) -0.05631(14) 0.93089(12) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.1332(2) 0.06799(16) 0.62320(12) 0.0456(6) Uani 1 1 d . . . . .
N3 N 0.05250(17) 0.79375(16) 1.14998(11) 0.0368(5) Uani 1 1 d . . . . .
N4 N -0.0565(2) 0.92610(17) 0.85202(13) 0.0515(7) Uani 1 1 d . . . . .
S1 S 0.40990(5) 0.33310(4) 0.99971(3) 0.03338(15) Uani 1 1 d . . . . .
S2 S 0.37095(4) 0.51530(4) 1.04744(3) 0.03058(14) Uani 1 1 d . . . . .
S3 S 0.55737(8) 0.29245(7) 1.11161(4) 0.0662(3) Uani 1 1 d . . . . .
S4 S 0.52003(5) 0.50581(6) 1.16075(4) 0.04570(18) Uani 1 1 d . . . . .
S5 S 0.31403(5) 0.46392(4) 0.69109(3) 0.03451(15) Uani 1 1 d . . . . .
S6 S 0.28347(5) 0.64728(4) 0.73851(3) 0.03323(15) Uani 1 1 d . . . . .
S7 S 0.45116(7) 0.51949(8) 0.58665(5) 0.0636(3) Uani 1 1 d . . . . .
S8 S 0.41155(8) 0.73210(7) 0.63966(5) 0.0660(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.355(3) . ?
C1 S2 1.765(2) . ?
C1 S1 1.768(2) . ?
C2 C3 1.336(4) . ?
C2 S1 1.751(3) . ?
C2 S3 1.753(3) . ?
C3 S2 1.751(3) . ?
C3 S4 1.752(3) . ?
C4 S3 1.769(4) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 S4 1.784(4) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.474(3) . ?
C6 C19 1.477(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.93 . ?
C9 C10 1.404(3) . ?
C9 C25 1.485(3) . ?
C10 C11 1.398(3) . ?
C10 C30 1.485(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.93 . ?
C12 C13 1.474(3) . ?
C13 C20 1.360(3) . ?
C13 C14 1.478(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.414(3) . ?
C15 C16 1.398(3) . ?
C15 H15 0.93 . ?
C16 C17 1.411(3) . ?
C16 C40 1.487(3) . ?
C17 C18 1.391(3) . ?
C17 C35 1.492(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.93 . ?
C20 S6 1.758(2) . ?
C20 S5 1.765(2) . ?
C21 C22 1.342(5) . ?
C21 S5 1.744(3) . ?
C21 S7 1.756(3) . ?
C22 S6 1.747(3) . ?
C22 S8 1.761(3) . ?
C23 S7 1.806(4) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 S8 1.815(5) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.389(3) . ?
C25 C29 1.389(3) . ?
C26 C27 1.385(4) . ?
C26 H26 0.93 . ?
C27 N1 1.335(4) . ?
C27 H27 0.93 . ?
C28 N1 1.338(4) . ?
C28 C29 1.384(3) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
C30 C34 1.391(3) . ?
C30 C31 1.394(3) . ?
C31 C32 1.380(4) . ?
C31 H31 0.93 . ?
C32 N2 1.336(4) . ?
C32 H32 0.93 . ?
C33 N2 1.336(4) . ?
C33 C34 1.388(3) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.391(3) . ?
C35 C39 1.397(3) . ?
C36 C37 1.384(4) . ?
C36 H36 0.93 . ?
C37 N3 1.338(4) . ?
C37 H37 0.93 . ?
C38 N3 1.342(4) . ?
C38 C39 1.384(3) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 C41 1.388(4) . ?
C40 C44 1.390(4) . ?
C41 C42 1.391(4) . ?
C41 H41 0.93 . ?
C42 N4 1.319(5) . ?
C42 H42 0.93 . ?
C43 N4 1.324(5) . ?
C43 C44 1.393(4) . ?
C43 H43 0.93 . ?
C44 H44 0.93 . ?

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
C6 C1 S2 124.03(17) . . ?
C6 C1 S1 123.91(18) . . ?
S2 C1 S1 111.94(12) . . ?
C3 C2 S1 116.9(2) . . ?
C3 C2 S3 124.7(2) . . ?
S1 C2 S3 118.23(16) . . ?
C2 C3 S2 117.1(2) . . ?
C2 C3 S4 126.0(2) . . ?
S2 C3 S4 116.85(16) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 123.4(2) . . ?
C1 C6 C19 123.0(2) . . ?
C7 C6 C19 113.40(18) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 122.45(19) . . ?
C12 C7 C6 118.25(19) . . ?
C7 C8 C9 122.3(2) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 C25 116.95(19) . . ?
C10 C9 C25 124.5(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C30 117.40(19) . . ?
C9 C10 C30 123.4(2) . . ?
C12 C11 C10 122.5(2) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C13 123.51(19) . . ?
C7 C12 C13 118.29(19) . . ?
C20 C13 C12 122.9(2) . . ?
C20 C13 C14 122.4(2) . . ?
C12 C13 C14 114.36(18) . . ?
C15 C14 C19 118.0(2) . . ?
C15 C14 C13 123.64(19) . . ?
C19 C14 C13 118.25(19) . . ?
C14 C15 C16 122.6(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 C40 117.9(2) . . ?
C17 C16 C40 123.3(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C35 116.31(19) . . ?
C16 C17 C35 124.7(2) . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119 . . ?
C17 C18 H18 119 . . ?
C18 C19 C14 119.57(19) . . ?
C18 C19 C6 122.44(19) . . ?
C14 C19 C6 117.97(19) . . ?
C13 C20 S6 124.79(18) . . ?
C13 C20 S5 122.81(18) . . ?
S6 C20 S5 112.08(12) . . ?
C22 C21 S5 116.5(2) . . ?
C22 C21 S7 125.4(2) . . ?
S5 C21 S7 118.00(19) . . ?
C21 C22 S6 117.3(2) . . ?
C21 C22 S8 125.6(2) . . ?
S6 C22 S8 117.07(19) . . ?
S7 C23 H23A 109.5 . . ?
S7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S8 C24 H24A 109.5 . . ?
S8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 116.7(2) . . ?
C26 C25 C9 121.8(2) . . ?
C29 C25 C9 121.3(2) . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C26 124.2(2) . . ?
N1 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N1 C28 C29 124.0(2) . . ?
N1 C28 H28 118 . . ?
C29 C28 H28 118 . . ?
C28 C29 C25 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C25 C29 H29 120.2 . . ?
C34 C30 C31 117.2(2) . . ?
C34 C30 C10 122.9(2) . . ?
C31 C30 C10 119.8(2) . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N2 C32 C31 124.3(3) . . ?
N2 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
N2 C33 C34 124.3(3) . . ?
N2 C33 H33 117.8 . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C30 118.9(2) . . ?
C33 C34 H34 120.6 . . ?
C30 C34 H34 120.6 . . ?
C36 C35 C39 117.3(2) . . ?
C36 C35 C17 120.5(2) . . ?
C39 C35 C17 122.1(2) . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
N3 C37 C36 124.1(2) . . ?
N3 C37 H37 117.9 . . ?
C36 C37 H37 117.9 . . ?
N3 C38 C39 124.0(2) . . ?
N3 C38 H38 118 . . ?
C39 C38 H38 118 . . ?
C38 C39 C35 119.1(2) . . ?
C38 C39 H39 120.5 . . ?
C35 C39 H39 120.5 . . ?
C41 C40 C44 116.6(2) . . ?
C41 C40 C16 122.7(2) . . ?
C44 C40 C16 120.6(2) . . ?
C40 C41 C42 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
N4 C42 C41 124.4(3) . . ?
N4 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
N4 C43 C44 124.1(3) . . ?
N4 C43 H43 118 . . ?
C44 C43 H43 118 . . ?
C40 C44 C43 119.3(3) . . ?
C40 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C27 N1 C28 115.9(2) . . ?
C32 N2 C33 116.0(2) . . ?
C37 N3 C38 116.2(2) . . ?
C42 N4 C43 116.4(2) . . ?
C2 S1 C1 96.87(12) . . ?
C3 S2 C1 96.89(12) . . ?
C2 S3 C4 102.67(15) . . ?
C3 S4 C5 101.15(16) . . ?
C21 S5 C20 96.89(13) . . ?
C22 S6 C20 96.53(13) . . ?
C21 S7 C23 102.49(14) . . ?
C22 S8 C24 100.09(17) . . ?

