# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bwn17266
_database_code_depnum_ccdc_archive 'CCDC 1814908'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        NDT
_chemical_formula_moiety         '2(C H2 Cl2), C56 H46 N2 O6 S2'
_chemical_formula_sum            'C58 H50 Cl4 N2 O6 S2'
_chemical_formula_weight         1076.92
_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'
Cl Cl 0.1484 0.1585 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.237(2)
_cell_length_b                   12.606(3)
_cell_length_c                   19.298(4)
_cell_angle_alpha                90.32(3)
_cell_angle_beta                 95.79(3)
_cell_angle_gamma                109.07(3)
_cell_volume                     2568.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0500
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.061
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10662
_reflns_number_total             11743
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²+1.7036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2237
_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. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl3A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(Cl3) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=FVAR(1)
4.a Riding coordinates:
 C58(H58A,H58B)
4.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C29(H29), C33(H33),
  C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47),
 C48(H48), C51(H51), C52(H52), C54(H54), C55(H55)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.35747(6) 0.82082(5) 0.37939(3) 0.02120(16) Uani 1 1 d . . . . .
S2 S 0.63394(6) 0.64843(6) 0.62525(3) 0.02174(17) Uani 1 1 d . . . . .
O1 O -0.3146(2) 0.8055(2) -0.02475(12) 0.0370(5) Uani 1 1 d . . . . .
O2 O -0.5548(2) 0.11882(17) 0.20995(12) 0.0327(5) Uani 1 1 d . . . . .
O3 O 0.8049(2) 1.14578(17) 0.46463(11) 0.0319(5) Uani 1 1 d . . . . .
O4 O 0.9266(2) 1.07242(18) 0.56248(12) 0.0339(5) Uani 1 1 d . . . . .
O5 O 0.8427(2) 0.1398(2) 0.97649(11) 0.0361(5) Uani 1 1 d . . . . .
O6 O -0.0598(2) -0.13727(19) 0.78276(13) 0.0367(5) Uani 1 1 d . . . . .
N1 N -0.1900(2) 0.5341(2) 0.17895(12) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.4333(2) 0.1623(2) 0.79477(13) 0.0260(5) Uani 1 1 d . . . . .
C1 C -0.2260(4) 0.8602(4) -0.07162(19) 0.0470(9) Uani 1 1 d . . . . .
C2 C -0.2777(3) 0.7401(3) 0.02390(15) 0.0269(6) Uani 1 1 d . . . . .
C3 C -0.1535(3) 0.7436(2) 0.04091(14) 0.0251(6) Uani 1 1 d . . . . .
C4 C -0.1251(3) 0.6754(2) 0.09118(14) 0.0237(5) Uani 1 1 d . . . . .
C5 C -0.2195(3) 0.6031(2) 0.12654(14) 0.0220(5) Uani 1 1 d . . . . .
C6 C -0.3449(3) 0.5990(2) 0.10854(15) 0.0244(5) Uani 1 1 d . . . . .
C7 C -0.3738(3) 0.6661(2) 0.05693(15) 0.0268(6) Uani 1 1 d . . . . .
C8 C -0.2804(2) 0.4272(2) 0.18821(15) 0.0230(5) Uani 1 1 d . . . . .
C9 C -0.3209(3) 0.3988(2) 0.25368(15) 0.0264(6) Uani 1 1 d . . . . .
C10 C -0.4115(3) 0.2961(2) 0.26305(16) 0.0274(6) Uani 1 1 d . . . . .
C11 C -0.4644(3) 0.2217(2) 0.20683(15) 0.0243(5) Uani 1 1 d . . . . .
C12 C -0.4249(3) 0.2490(2) 0.14145(16) 0.0290(6) Uani 1 1 d . . . . .
C13 C -0.3327(3) 0.3509(3) 0.13224(15) 0.0287(6) Uani 1 1 d . . . . .
C14 C -0.6102(4) 0.0911(3) 0.27339(19) 0.0412(8) Uani 1 1 d . . . . .
C15 C -0.0792(3) 0.5741(2) 0.22567(14) 0.0229(5) Uani 1 1 d . . . . .
C16 C -0.0283(3) 0.6865(2) 0.24832(15) 0.0241(5) Uani 1 1 d . . . . .
C17 C 0.0798(3) 0.7233(2) 0.29556(14) 0.0229(5) Uani 1 1 d . . . . .
C18 C 0.1409(2) 0.6497(2) 0.32192(13) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.0901(3) 0.5368(2) 0.29854(14) 0.0238(5) Uani 1 1 d . . . . .
C20 C -0.0171(3) 0.4998(2) 0.25150(15) 0.0261(6) Uani 1 1 d . . . . .
C21 C 0.2499(3) 0.6853(2) 0.37577(14) 0.0210(5) Uani 1 1 d . . . . .
C22 C 0.2817(2) 0.6223(2) 0.42691(13) 0.0208(5) Uani 1 1 d . . . . .
C23 C 0.3954(2) 0.6817(2) 0.46964(13) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.4493(2) 0.7915(2) 0.44933(13) 0.0206(5) Uani 1 1 d . . . . .
C25 C 0.5684(2) 0.8650(2) 0.48015(13) 0.0193(5) Uani 1 1 d . . . . .
C26 C 0.6251(3) 0.9744(2) 0.45637(14) 0.0234(5) Uani 1 1 d . . . . .
C27 C 0.7416(3) 1.0401(2) 0.48472(15) 0.0245(6) Uani 1 1 d . . . . .
C28 C 0.8090(3) 0.9995(2) 0.53928(15) 0.0245(6) Uani 1 1 d . . . . .
C29 C 0.7559(3) 0.8952(2) 0.56381(14) 0.0227(5) Uani 1 1 d . . . . .
C30 C 0.6343(2) 0.8249(2) 0.53509(14) 0.0205(5) Uani 1 1 d . . . . .
C31 C 0.5754(2) 0.7141(2) 0.55745(13) 0.0203(5) Uani 1 1 d . . . . .
C32 C 0.4591(2) 0.6429(2) 0.52679(13) 0.0201(5) Uani 1 1 d . . . . .
C33 C 0.4186(3) 0.5378(2) 0.55884(14) 0.0211(5) Uani 1 1 d . . . . .
C34 C 0.5003(2) 0.5285(2) 0.61379(14) 0.0203(5) Uani 1 1 d . . . . .
C35 C 1.0044(3) 1.0306(3) 0.6095(2) 0.0445(9) Uani 1 1 d . . . . .
C36 C 0.7445(3) 1.1877(3) 0.40779(17) 0.0336(7) Uani 1 1 d . . . . .
C37 C 0.4843(2) 0.4344(2) 0.66089(14) 0.0206(5) Uani 1 1 d . . . . .
C38 C 0.5594(3) 0.4458(2) 0.72469(14) 0.0234(5) Uani 1 1 d . . . . .
C39 C 0.5430(3) 0.3574(2) 0.76874(14) 0.0241(5) Uani 1 1 d . . . . .
C40 C 0.4504(2) 0.2535(2) 0.75099(14) 0.0215(5) Uani 1 1 d . . . . .
C41 C 0.3738(3) 0.2421(2) 0.68734(15) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.3913(3) 0.3305(2) 0.64375(14) 0.0236(5) Uani 1 1 d . . . . .
C43 C 0.5345(2) 0.1531(2) 0.84202(14) 0.0206(5) Uani 1 1 d . . . . .
C44 C 0.6547(2) 0.1749(2) 0.82038(14) 0.0224(5) Uani 1 1 d . . . . .
C45 C 0.7549(3) 0.1688(2) 0.86660(14) 0.0242(6) Uani 1 1 d . . . . .
C46 C 0.7366(3) 0.1403(2) 0.93473(15) 0.0249(6) Uani 1 1 d . . . . .
C47 C 0.6171(3) 0.1163(2) 0.95681(15) 0.0257(6) Uani 1 1 d . . . . .
C48 C 0.5172(3) 0.1235(2) 0.91025(15) 0.0255(6) Uani 1 1 d . . . . .
C49 C 0.8294(3) 0.1140(4) 1.04738(18) 0.0466(9) Uani 1 1 d . . . . .
C50 C 0.3100(3) 0.0818(2) 0.79431(14) 0.0225(5) Uani 1 1 d . . . . .
C51 C 0.2869(3) -0.0305(2) 0.77812(15) 0.0267(6) Uani 1 1 d . . . . .
C52 C 0.1649(3) -0.1076(2) 0.77444(16) 0.0280(6) Uani 1 1 d . . . . .
C53 C 0.0643(3) -0.0709(2) 0.78653(15) 0.0251(6) Uani 1 1 d . . . . .
C54 C 0.0877(3) 0.0415(2) 0.80446(16) 0.0270(6) Uani 1 1 d . . . . .
C55 C 0.2092(3) 0.1170(2) 0.80868(15) 0.0241(5) Uani 1 1 d . . . . .
C56 C -0.0903(4) -0.2525(3) 0.7637(2) 0.0448(9) 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 C21 1.737(3) . ?
S1 C24 1.731(3) . ?
S2 C31 1.739(3) . ?
S2 C34 1.742(3) . ?
O1 C1 1.424(4) . ?
O1 C2 1.373(3) . ?
O2 C11 1.368(3) . ?
O2 C14 1.423(4) . ?
O3 C27 1.369(3) . ?
O3 C36 1.426(4) . ?
O4 C28 1.370(3) . ?
O4 C35 1.418(4) . ?
O5 C46 1.371(3) . ?
O5 C49 1.419(4) . ?
O6 C53 1.367(3) . ?
O6 C56 1.416(4) . ?
N1 C5 1.422(3) . ?
N1 C8 1.423(4) . ?
N1 C15 1.405(3) . ?
N2 C40 1.404(3) . ?
N2 C43 1.420(3) . ?
N2 C50 1.424(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.392(4) . ?
C8 C9 1.395(4) . ?
C8 C13 1.388(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.388(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.405(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.401(4) . ?
C18 C21 1.470(4) . ?
C19 C20 1.378(4) . ?
C21 C22 1.363(4) . ?
C22 C23 1.424(4) . ?
C23 C24 1.395(4) . ?
C23 C32 1.429(3) . ?
C24 C25 1.423(4) . ?
C25 C26 1.419(4) . ?
C25 C30 1.421(3) . ?
C26 C27 1.357(4) . ?
C27 C28 1.429(4) . ?
C28 C29 1.363(4) . ?
C29 C30 1.418(4) . ?
C30 C31 1.427(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.420(4) . ?
C33 C34 1.362(4) . ?
C34 C37 1.473(4) . ?
C37 C38 1.399(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.381(4) . ?
C39 C40 1.396(4) . ?
C40 C41 1.405(4) . ?
C41 C42 1.375(4) . ?
C43 C44 1.395(4) . ?
C43 C48 1.386(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.383(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.393(4) . ?
C50 C51 1.380(4) . ?
C50 C55 1.396(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.393(4) . ?
C53 C54 1.389(4) . ?
C54 C55 1.380(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
C24 S1 C21 91.85(13) . . ?
C31 S2 C34 92.20(13) . . ?
C2 O1 C1 117.2(3) . . ?
C11 O2 C14 118.1(3) . . ?
C27 O3 C36 116.8(2) . . ?
C28 O4 C35 116.9(2) . . ?
C46 O5 C49 117.6(2) . . ?
C53 O6 C56 118.0(3) . . ?
C5 N1 C8 119.0(2) . . ?
C15 N1 C5 121.0(2) . . ?
C15 N1 C8 119.7(2) . . ?
C40 N2 C43 121.2(2) . . ?
C40 N2 C50 118.8(2) . . ?
C43 N2 C50 119.9(2) . . ?
O1 C2 C3 124.4(3) . . ?
O1 C2 C7 116.0(3) . . ?
C3 C2 C7 119.5(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 121.1(3) . . ?
C4 C5 N1 121.1(2) . . ?
C4 C5 C6 118.3(2) . . ?
C6 C5 N1 120.6(2) . . ?
C7 C6 C5 120.6(3) . . ?
C2 C7 C6 120.1(3) . . ?
C9 C8 N1 120.2(3) . . ?
C13 C8 N1 120.9(3) . . ?
C13 C8 C9 118.9(3) . . ?
C10 C9 C8 120.8(3) . . ?
C11 C10 C9 119.8(3) . . ?
O2 C11 C10 124.8(3) . . ?
O2 C11 C12 115.3(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C8 120.3(3) . . ?
C16 C15 N1 121.9(2) . . ?
C16 C15 C20 118.0(2) . . ?
C20 C15 N1 120.1(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 121.5(3) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C21 122.2(2) . . ?
C19 C18 C21 120.0(2) . . ?
C20 C19 C18 121.2(3) . . ?
C19 C20 C15 121.0(3) . . ?
C18 C21 S1 121.0(2) . . ?
C22 C21 S1 111.7(2) . . ?
C22 C21 C18 127.3(3) . . ?
C21 C22 C23 113.1(2) . . ?
C22 C23 C32 129.1(2) . . ?
C24 C23 C22 112.4(2) . . ?
C24 C23 C32 118.5(2) . . ?
C23 C24 S1 110.9(2) . . ?
C23 C24 C25 123.1(2) . . ?
C25 C24 S1 125.8(2) . . ?
C26 C25 C24 122.4(2) . . ?
C26 C25 C30 119.2(2) . . ?
C30 C25 C24 118.3(2) . . ?
C27 C26 C25 120.8(2) . . ?
O3 C27 C28 114.7(2) . . ?
C26 C27 O3 125.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
O4 C28 C27 114.6(2) . . ?
C29 C28 O4 125.1(3) . . ?
C29 C28 C27 120.2(3) . . ?
C28 C29 C30 120.8(2) . . ?
C25 C30 C31 117.9(2) . . ?
C29 C30 C25 118.8(2) . . ?
C29 C30 C31 123.2(2) . . ?
C30 C31 S2 126.6(2) . . ?
C32 C31 S2 110.2(2) . . ?
C32 C31 C30 123.2(2) . . ?
C31 C32 C23 118.8(2) . . ?
C31 C32 C33 113.0(2) . . ?
C33 C32 C23 128.3(2) . . ?
C34 C33 C32 113.6(2) . . ?
C33 C34 S2 111.0(2) . . ?
C33 C34 C37 127.8(2) . . ?
C37 C34 S2 121.2(2) . . ?
C38 C37 C34 121.7(2) . . ?
C42 C37 C34 120.8(2) . . ?
C42 C37 C38 117.5(2) . . ?
C39 C38 C37 121.3(3) . . ?
C38 C39 C40 120.9(2) . . ?
N2 C40 C41 120.3(3) . . ?
C39 C40 N2 121.7(2) . . ?
C39 C40 C41 118.0(2) . . ?
C42 C41 C40 120.7(3) . . ?
C41 C42 C37 121.7(3) . . ?
C44 C43 N2 120.1(2) . . ?
C48 C43 N2 121.3(2) . . ?
C48 C43 C44 118.5(2) . . ?
C45 C44 C43 120.6(2) . . ?
C46 C45 C44 120.3(3) . . ?
O5 C46 C45 115.5(2) . . ?
O5 C46 C47 124.6(3) . . ?
C45 C46 C47 119.9(3) . . ?
C46 C47 C48 119.5(3) . . ?
C43 C48 C47 121.2(3) . . ?
C51 C50 N2 121.5(3) . . ?
C51 C50 C55 119.0(3) . . ?
C55 C50 N2 119.5(3) . . ?
C50 C51 C52 121.0(3) . . ?
C53 C52 C51 119.5(3) . . ?
O6 C53 C52 125.3(3) . . ?
O6 C53 C54 115.1(3) . . ?
C54 C53 C52 119.6(3) . . ?
C55 C54 C53 120.4(3) . . ?
C54 C55 C50 120.5(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
S1 C21 C22 C23 -1.0(3) . . . . ?
S1 C24 C25 C26 1.0(4) . . . . ?
S1 C24 C25 C30 -176.7(2) . . . . ?
S2 C31 C32 C23 -179.85(19) . . . . ?
S2 C31 C32 C33 0.7(3) . . . . ?
S2 C34 C37 C38 14.1(4) . . . . ?
S2 C34 C37 C42 -167.1(2) . . . . ?
O1 C2 C3 C4 179.3(3) . . . . ?
O1 C2 C7 C6 -178.0(3) . . . . ?
O2 C11 C12 C13 -179.4(3) . . . . ?
O3 C27 C28 O4 -0.5(4) . . . . ?
O3 C27 C28 C29 -180.0(3) . . . . ?
O4 C28 C29 C30 -178.5(3) . . . . ?
O5 C46 C47 C48 177.6(3) . . . . ?
O6 C53 C54 C55 -178.9(3) . . . . ?
N1 C5 C6 C7 -179.6(3) . . . . ?
N1 C8 C9 C10 178.3(3) . . . . ?
N1 C8 C13 C12 -177.1(3) . . . . ?
N1 C15 C16 C17 178.7(3) . . . . ?
N1 C15 C20 C19 -178.6(3) . . . . ?
N2 C40 C41 C42 -179.0(3) . . . . ?
N2 C43 C44 C45 178.4(3) . . . . ?
N2 C43 C48 C47 -178.9(3) . . . . ?
N2 C50 C51 C52 -176.8(3) . . . . ?
N2 C50 C55 C54 176.1(3) . . . . ?
C1 O1 C2 C3 15.3(5) . . . . ?
C1 O1 C2 C7 -164.3(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 C6 2.4(5) . . . . ?
C3 C4 C5 N1 -179.1(3) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 N1 C8 C9 -125.8(3) . . . . ?
C5 N1 C8 C13 52.2(4) . . . . ?
C5 N1 C15 C16 32.8(4) . . . . ?
C5 N1 C15 C20 -147.9(3) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C8 N1 C5 C4 -147.8(3) . . . . ?
C8 N1 C5 C6 31.4(4) . . . . ?
C8 N1 C15 C16 -141.0(3) . . . . ?
C8 N1 C15 C20 38.4(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
C9 C10 C11 O2 -179.5(3) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 -0.9(5) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C14 O2 C11 C10 8.1(4) . . . . ?
C14 O2 C11 C12 -172.7(3) . . . . ?
C15 N1 C5 C4 38.4(4) . . . . ?
C15 N1 C5 C6 -142.4(3) . . . . ?
C15 N1 C8 C9 48.1(4) . . . . ?
C15 N1 C8 C13 -133.9(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C15 C20 C19 0.8(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C16 C17 C18 C21 -175.4(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C21 S1 -33.0(4) . . . . ?
C17 C18 C21 C22 147.5(3) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C18 C21 C22 C23 178.4(3) . . . . ?
C19 C18 C21 S1 151.1(2) . . . . ?
C19 C18 C21 C22 -28.4(4) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C21 S1 C24 C23 -1.6(2) . . . . ?
C21 S1 C24 C25 174.4(2) . . . . ?
C21 C18 C19 C20 175.7(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C32 -178.5(3) . . . . ?
C22 C23 C24 S1 1.3(3) . . . . ?
C22 C23 C24 C25 -174.8(2) . . . . ?
C22 C23 C32 C31 174.8(3) . . . . ?
C22 C23 C32 C33 -5.8(5) . . . . ?
C23 C24 C25 C26 176.5(3) . . . . ?
C23 C24 C25 C30 -1.2(4) . . . . ?
C23 C32 C33 C34 -178.2(3) . . . . ?
C24 S1 C21 C18 -178.0(2) . . . . ?
C24 S1 C21 C22 1.5(2) . . . . ?
C24 C23 C32 C31 -3.4(4) . . . . ?
C24 C23 C32 C33 175.9(3) . . . . ?
C24 C25 C26 C27 -176.7(3) . . . . ?
C24 C25 C30 C29 176.8(2) . . . . ?
C24 C25 C30 C31 -1.6(4) . . . . ?
C25 C26 C27 O3 178.9(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C30 C31 S2 -177.5(2) . . . . ?
C25 C30 C31 C32 1.9(4) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
C26 C25 C30 C31 -179.4(2) . . . . ?
C26 C27 C28 O4 178.6(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C28 C29 C30 C31 178.4(3) . . . . ?
C29 C30 C31 S2 4.1(4) . . . . ?
C29 C30 C31 C32 -176.5(3) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C30 C31 C32 C23 0.6(4) . . . . ?
C30 C31 C32 C33 -178.8(2) . . . . ?
C31 S2 C34 C33 2.4(2) . . . . ?
C31 S2 C34 C37 -176.3(2) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C23 C24 S1 179.84(19) . . . . ?
C32 C23 C24 C25 3.7(4) . . . . ?
C32 C33 C34 S2 -2.5(3) . . . . ?
C32 C33 C34 C37 176.1(3) . . . . ?
C33 C34 C37 C38 -164.3(3) . . . . ?
C33 C34 C37 C42 14.5(4) . . . . ?
C34 S2 C31 C30 177.7(2) . . . . ?
C34 S2 C31 C32 -1.8(2) . . . . ?
C34 C37 C38 C39 179.5(3) . . . . ?
C34 C37 C42 C41 -179.2(3) . . . . ?
C35 O4 C28 C27 -171.5(3) . . . . ?
C35 O4 C28 C29 8.0(5) . . . . ?
C36 O3 C27 C26 -2.3(4) . . . . ?
C36 O3 C27 C28 176.7(3) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C38 C39 C40 N2 179.3(3) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 0.8(4) . . . . ?
C40 N2 C43 C44 -44.1(4) . . . . ?
C40 N2 C43 C48 135.3(3) . . . . ?
C40 N2 C50 C51 121.6(3) . . . . ?
C40 N2 C50 C55 -56.7(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C42 C37 C38 C39 0.6(4) . . . . ?
C43 N2 C40 C39 -26.3(4) . . . . ?
C43 N2 C40 C41 153.6(3) . . . . ?
C43 N2 C50 C51 -62.2(4) . . . . ?
C43 N2 C50 C55 119.6(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C43 C48 C47 0.4(4) . . . . ?
C44 C45 C46 O5 -178.2(3) . . . . ?
C44 C45 C46 C47 0.8(4) . . . . ?
C45 C46 C47 C48 -1.3(4) . . . . ?
C46 C47 C48 C43 0.7(5) . . . . ?
C48 C43 C44 C45 -0.9(4) . . . . ?
C49 O5 C46 C45 178.4(3) . . . . ?
C49 O5 C46 C47 -0.6(5) . . . . ?
C50 N2 C40 C39 149.9(3) . . . . ?
C50 N2 C40 C41 -30.2(4) . . . . ?
C50 N2 C43 C44 139.8(3) . . . . ?
C50 N2 C43 C48 -40.9(4) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C51 C50 C55 C54 -2.2(4) . . . . ?
C51 C52 C53 O6 178.2(3) . . . . ?
C51 C52 C53 C54 -2.2(4) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C50 0.7(4) . . . . ?
C55 C50 C51 C52 1.5(4) . . . . ?
C56 O6 C53 C52 -1.3(5) . . . . ?
C56 O6 C53 C54 179.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
