# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_r20210308b
_audit_block_doi                 10.5517/ccdc.csd.cc27jql3
_database_code_depnum_ccdc_archive 'CCDC 2071655'
loop_
_audit_author_name
_audit_author_address
'Hua Rong'
;Nankai University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H35 N1 O6 S1'
_chemical_formula_weight         669.76

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1433(3)
_cell_length_b                   11.2038(4)
_cell_length_c                   17.4935(7)
_cell_angle_alpha                87.493(3)
_cell_angle_beta                 81.937(3)
_cell_angle_gamma                70.116(3)
_cell_volume                     1668.52(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20347
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8241
_reflns_number_gt                6968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+0.5376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0147(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8241
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_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 0.26179(4) 0.69214(3) 0.30827(2) 0.01909(10) Uani 1 1 d . . . . .
O1 O 0.74207(12) 0.49130(10) 0.21855(6) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.45301(12) 0.24961(10) 0.16534(7) 0.0280(2) Uani 1 1 d . . . . .
O3 O 0.13121(13) 0.34073(11) 0.12901(6) 0.0286(2) Uani 1 1 d . . . . .
O4 O 0.15809(12) 0.37317(10) 0.25172(5) 0.0217(2) Uani 1 1 d . . . . .
O5 O 0.26144(13) 0.58756(10) 0.35826(6) 0.0253(2) Uani 1 1 d . . . . .
O6 O 0.32668(13) 0.78375(10) 0.32942(6) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.36351(14) 0.62755(11) 0.22460(6) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.42398(16) 0.69691(13) 0.16489(8) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.37414(17) 0.82939(14) 0.16387(8) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.297163 0.876660 0.203696 0.026 Uiso 1 1 calc R U . . .
C3 C 0.43640(18) 0.89250(14) 0.10497(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.402614 0.982606 0.105163 0.031 Uiso 1 1 calc R U . . .
C4 C 0.54740(19) 0.82495(15) 0.04597(9) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.590111 0.868205 0.005822 0.033 Uiso 1 1 calc R U . . .
C5 C 0.59541(18) 0.69345(15) 0.04622(8) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.671144 0.647088 0.005664 0.029 Uiso 1 1 calc R U . . .
C6 C 0.53499(16) 0.62770(13) 0.10469(8) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.58835(17) 0.48498(13) 0.09960(8) 0.0196(3) Uani 1 1 d . . . . .
H7A H 0.703647 0.451774 0.085191 0.024 Uiso 1 1 calc R U . . .
H7B H 0.540176 0.460788 0.058190 0.024 Uiso 1 1 calc R U . . .
C8 C 0.54530(15) 0.42297(13) 0.17539(7) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.36989(15) 0.49777(12) 0.20689(7) 0.0164(3) Uani 1 1 d . . . . .
H9 H 0.346040 0.458154 0.257308 0.020 Uiso 1 1 calc R U . . .
C10 C 0.64712(16) 0.43751(13) 0.23702(8) 0.0185(3) Uani 1 1 d . . . . .
C11 C 0.62689(17) 0.38891(14) 0.31729(8) 0.0212(3) Uani 1 1 d . . . . .
C12 C 0.6959(2) 0.42989(18) 0.37283(9) 0.0340(4) Uani 1 1 d . . . . .
H12 H 0.751534 0.487014 0.358492 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6841(2) 0.3881(2) 0.44846(10) 0.0452(5) Uani 1 1 d . . . . .
H13 H 0.730862 0.416912 0.485731 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6037(2) 0.30408(19) 0.46962(10) 0.0399(4) Uani 1 1 d . . . . .
H14 H 0.595881 0.275045 0.521375 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5349(2) 0.26260(16) 0.41553(9) 0.0317(4) Uani 1 1 d . . . . .
H15 H 0.480272 0.204923 0.430169 0.038 Uiso 1 1 calc R U . . .
C16 C 0.54561(18) 0.30512(14) 0.33961(8) 0.0250(3) Uani 1 1 d . . . . .
H16 H 0.497253 0.276911 0.302804 0.030 Uiso 1 1 calc R U . . .
C17 C 0.56764(16) 0.28334(13) 0.15860(8) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.72509(16) 0.18787(13) 0.13264(8) 0.0187(3) Uani 1 1 d . . . . .
C19 C 0.86856(17) 0.20725(14) 0.13202(8) 0.0216(3) Uani 1 1 d . . . . .
H19 H 0.870446 0.288020 0.145209 0.026 Uiso 1 1 calc R U . . .
C20 C 1.00882(17) 0.10776(15) 0.11200(9) 0.0258(3) Uani 1 1 d . . . . .
H20 H 1.106157 0.121010 0.111672 0.031 Uiso 1 1 calc R U . . .
C21 C 1.00707(18) -0.01007(15) 0.09261(9) 0.0284(3) Uani 1 1 d . . . . .
H21 H 1.103017 -0.077870 0.079988 0.034 Uiso 1 1 calc R U . . .
C22 C 0.86473(19) -0.02935(15) 0.09158(10) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.863356 -0.109868 0.077506 0.035 Uiso 1 1 calc R U . . .
C23 C 0.72562(18) 0.06897(14) 0.11108(9) 0.0241(3) Uani 1 1 d . . . . .
H23 H 0.628766 0.055667 0.109834 0.029 Uiso 1 1 calc R U . . .
C24 C 0.24462(16) 0.49698(13) 0.15696(7) 0.0178(3) Uani 1 1 d . . . . .
C25 C 0.18216(18) 0.58854(14) 0.10760(8) 0.0236(3) Uani 1 1 d . . . . .
H25 H 0.231272 0.650889 0.097041 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0429(2) 0.60348(16) 0.06705(10) 0.0332(4) Uani 1 1 d . . . . .
H26A H 0.060145 0.635640 0.014779 0.050 Uiso 1 1 calc R U . . .
H26B H -0.051260 0.663544 0.095795 0.050 Uiso 1 1 calc R U . . .
H26C H 0.028681 0.521024 0.064106 0.050 Uiso 1 1 calc R U . . .
C27 C 0.17369(16) 0.39473(14) 0.17504(8) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.11065(19) 0.26580(15) 0.27680(9) 0.0266(3) Uani 1 1 d . . . . .
H28A H 0.173864 0.190378 0.244782 0.032 Uiso 1 1 calc R U . . .
H28B H -0.001333 0.284474 0.271480 0.032 Uiso 1 1 calc R U . . .
C29 C 0.13570(18) 0.24060(15) 0.35989(8) 0.0247(3) Uani 1 1 d . . . . .
C30 C 0.1045(2) 0.33890(17) 0.41188(9) 0.0360(4) Uani 1 1 d . . . . .
H30 H 0.070544 0.424293 0.394554 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1226(3) 0.31351(19) 0.48907(10) 0.0454(5) Uani 1 1 d . . . . .
H31 H 0.102535 0.381449 0.524083 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1694(2) 0.1904(2) 0.51497(10) 0.0450(5) Uani 1 1 d . . . . .
H32 H 0.177061 0.173512 0.568227 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2054(2) 0.09089(19) 0.46340(12) 0.0449(5) Uani 1 1 d . . . . .
H33 H 0.240573 0.005673 0.480957 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1899(2) 0.11629(16) 0.38565(10) 0.0335(4) Uani 1 1 d . . . . .
H34 H 0.216661 0.048098 0.350085 0.040 Uiso 1 1 calc R U . . .
C35 C 0.06522(17) 0.77237(13) 0.29335(8) 0.0200(3) Uani 1 1 d . . . . .
C36 C 0.00357(18) 0.90380(14) 0.29803(9) 0.0239(3) Uani 1 1 d . . . . .
H36 H 0.069888 0.951503 0.303338 0.029 Uiso 1 1 calc R U . . .
C37 C -0.15556(18) 0.96540(14) 0.29492(9) 0.0250(3) Uani 1 1 d . . . . .
H37 H -0.197609 1.055336 0.298609 0.030 Uiso 1 1 calc R U . . .
C38 C -0.25429(17) 0.89689(14) 0.28645(8) 0.0230(3) Uani 1 1 d . . . . .
C39 C -0.18934(18) 0.76506(15) 0.27933(8) 0.0253(3) Uani 1 1 d . . . . .
H39 H -0.254389 0.717535 0.271283 0.030 Uiso 1 1 calc R U . . .
C40 C -0.03153(18) 0.70246(14) 0.28381(8) 0.0240(3) Uani 1 1 d . . . . .
H40 H 0.010599 0.612500 0.280407 0.029 Uiso 1 1 calc R U . . .
C41 C -0.42814(19) 0.96296(16) 0.28860(10) 0.0314(4) Uani 1 1 d . . . . .
H41A H -0.471508 1.005744 0.338542 0.047 Uiso 1 1 calc R U . . .
H41B H -0.478490 0.900445 0.281572 0.047 Uiso 1 1 calc R U . . .
H41C H -0.447726 1.025758 0.247092 0.047 Uiso 1 1 calc R U . . .


_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 O5 1.4317(10) . ?
S1 O6 1.4323(10) . ?
S1 N1 1.6685(11) . ?
S1 C35 1.7659(15) . ?
O1 C10 1.2172(16) . ?
O2 C17 1.2191(17) . ?
O3 C27 1.2064(17) . ?
O4 C27 1.3489(16) . ?
O4 C28 1.4433(17) . ?
N1 C1 1.4352(17) . ?
N1 C9 1.4800(17) . ?
C1 C2 1.397(2) . ?
C1 C6 1.406(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3951(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(2) . ?
C7 C8 1.5345(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C17 1.5431(19) . ?
C8 C10 1.5671(18) . ?
C8 C9 1.5673(19) . ?
C9 C24 1.5373(18) . ?
C9 H9 1.0000 . ?
C10 C11 1.4938(19) . ?
C11 C16 1.395(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.4948(19) . ?
C18 C23 1.398(2) . ?
C18 C19 1.3991(19) . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.337(2) . ?
C24 C27 1.4998(19) . ?
C25 C26 1.501(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.503(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.387(2) . ?
C29 C34 1.388(2) . ?
C30 C31 1.389(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(2) . ?
C35 C40 1.3957(19) . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(2) . ?
C38 C41 1.504(2) . ?
C39 C40 1.385(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
O5 S1 O6 120.01(6) . . ?
O5 S1 N1 105.61(6) . . ?
O6 S1 N1 107.15(6) . . ?
O5 S1 C35 106.85(7) . . ?
O6 S1 C35 108.40(7) . . ?
N1 S1 C35 108.36(6) . . ?
C27 O4 C28 116.52(11) . . ?
C1 N1 C9 118.35(11) . . ?
C1 N1 S1 123.57(9) . . ?
C9 N1 S1 117.39(9) . . ?
C2 C1 C6 119.43(12) . . ?
C2 C1 N1 122.46(12) . . ?
C6 C1 N1 118.10(12) . . ?
C3 C2 C1 120.44(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.48(14) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.20(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.50(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.93(13) . . ?
C5 C6 C7 118.50(13) . . ?
C1 C6 C7 122.55(12) . . ?
C6 C7 C8 113.04(11) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C17 108.48(11) . . ?
C7 C8 C10 109.39(11) . . ?
C17 C8 C10 113.10(11) . . ?
C7 C8 C9 108.16(11) . . ?
C17 C8 C9 110.72(11) . . ?
C10 C8 C9 106.88(10) . . ?
N1 C9 C24 112.79(11) . . ?
N1 C9 C8 106.15(10) . . ?
C24 C9 C8 117.22(11) . . ?
N1 C9 H9 106.7 . . ?
C24 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
O1 C10 C11 120.29(12) . . ?
O1 C10 C8 118.57(12) . . ?
C11 C10 C8 121.13(11) . . ?
C16 C11 C12 118.66(14) . . ?
C16 C11 C10 124.15(13) . . ?
C12 C11 C10 117.19(13) . . ?
C13 C12 C11 120.79(16) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.83(16) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.12(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.20(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.38(15) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O2 C17 C18 118.50(12) . . ?
O2 C17 C8 119.18(12) . . ?
C18 C17 C8 122.31(11) . . ?
C23 C18 C19 118.88(13) . . ?
C23 C18 C17 116.01(12) . . ?
C19 C18 C17 125.04(13) . . ?
C20 C19 C18 119.88(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.41(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.03(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.75(14) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 121.02(14) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C27 118.98(12) . . ?
C25 C24 C9 124.75(12) . . ?
C27 C24 C9 115.63(11) . . ?
C24 C25 C26 127.02(14) . . ?
C24 C25 H25 116.5 . . ?
C26 C25 H25 116.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 O4 123.64(13) . . ?
O3 C27 C24 125.98(13) . . ?
O4 C27 C24 110.35(11) . . ?
O4 C28 C29 107.98(12) . . ?
O4 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O4 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 C34 118.99(15) . . ?
C30 C29 C28 121.50(14) . . ?
C34 C29 C28 119.50(14) . . ?
C29 C30 C31 120.52(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.21(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.00(17) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 119.76(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.41(17) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C40 120.12(14) . . ?
C36 C35 S1 120.11(11) . . ?
C40 C35 S1 119.52(11) . . ?
C35 C36 C37 119.76(13) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.86(14) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 118.59(14) . . ?
C37 C38 C41 120.71(14) . . ?
C39 C38 C41 120.63(13) . . ?
C40 C39 C38 121.03(13) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 119.59(14) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
O5 S1 N1 C1 -164.58(11) . . . . ?
O6 S1 N1 C1 -35.55(12) . . . . ?
C35 S1 N1 C1 81.22(12) . . . . ?
O5 S1 N1 C9 25.10(11) . . . . ?
O6 S1 N1 C9 154.13(10) . . . . ?
C35 S1 N1 C9 -89.10(10) . . . . ?
C9 N1 C1 C2 155.51(12) . . . . ?
S1 N1 C1 C2 -14.72(18) . . . . ?
C9 N1 C1 C6 -23.11(17) . . . . ?
S1 N1 C1 C6 166.66(10) . . . . ?
C6 C1 C2 C3 -1.6(2) . . . . ?
N1 C1 C2 C3 179.79(12) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 177.81(13) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
N1 C1 C6 C5 -179.84(12) . . . . ?
C2 C1 C6 C7 -176.81(12) . . . . ?
N1 C1 C6 C7 1.85(19) . . . . ?
C5 C6 C7 C8 166.27(12) . . . . ?
C1 C6 C7 C8 -15.42(18) . . . . ?
C6 C7 C8 C17 166.24(11) . . . . ?
C6 C7 C8 C10 -69.97(14) . . . . ?
C6 C7 C8 C9 46.09(14) . . . . ?
C1 N1 C9 C24 -75.62(14) . . . . ?
S1 N1 C9 C24 95.22(11) . . . . ?
C1 N1 C9 C8 54.04(14) . . . . ?
S1 N1 C9 C8 -135.12(9) . . . . ?
C7 C8 C9 N1 -64.04(13) . . . . ?
C17 C8 C9 N1 177.22(10) . . . . ?
C10 C8 C9 N1 53.65(13) . . . . ?
C7 C8 C9 C24 63.01(14) . . . . ?
C17 C8 C9 C24 -55.73(15) . . . . ?
C10 C8 C9 C24 -179.30(11) . . . . ?
C7 C8 C10 O1 -0.58(17) . . . . ?
C17 C8 C10 O1 120.44(14) . . . . ?
C9 C8 C10 O1 -117.46(13) . . . . ?
C7 C8 C10 C11 178.28(12) . . . . ?
C17 C8 C10 C11 -60.69(16) . . . . ?
C9 C8 C10 C11 61.40(15) . . . . ?
O1 C10 C11 C16 -166.67(14) . . . . ?
C8 C10 C11 C16 14.5(2) . . . . ?
O1 C10 C11 C12 12.7(2) . . . . ?
C8 C10 C11 C12 -166.19(14) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C13 -179.29(16) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C10 C11 C16 C15 178.76(14) . . . . ?
C7 C8 C17 O2 -113.34(14) . . . . ?
C10 C8 C17 O2 125.12(13) . . . . ?
C9 C8 C17 O2 5.20(17) . . . . ?
C7 C8 C17 C18 65.35(15) . . . . ?
C10 C8 C17 C18 -56.18(16) . . . . ?
C9 C8 C17 C18 -176.10(11) . . . . ?
O2 C17 C18 C23 5.81(19) . . . . ?
C8 C17 C18 C23 -172.89(12) . . . . ?
O2 C17 C18 C19 -171.07(14) . . . . ?
C8 C17 C18 C19 10.2(2) . . . . ?
C23 C18 C19 C20 -1.6(2) . . . . ?
C17 C18 C19 C20 175.18(13) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C19 C20 C21 C22 1.2(2) . . . . ?
C20 C21 C22 C23 -1.0(2) . . . . ?
C21 C22 C23 C18 -0.6(2) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C17 C18 C23 C22 -175.21(14) . . . . ?
N1 C9 C24 C25 27.20(19) . . . . ?
C8 C9 C24 C25 -96.54(16) . . . . ?
N1 C9 C24 C27 -143.45(11) . . . . ?
C8 C9 C24 C27 92.80(14) . . . . ?
C27 C24 C25 C26 0.9(2) . . . . ?
C9 C24 C25 C26 -169.49(14) . . . . ?
C28 O4 C27 O3 10.0(2) . . . . ?
C28 O4 C27 C24 -172.09(12) . . . . ?
C25 C24 C27 O3 42.9(2) . . . . ?
C9 C24 C27 O3 -145.83(14) . . . . ?
C25 C24 C27 O4 -134.94(13) . . . . ?
C9 C24 C27 O4 36.29(16) . . . . ?
C27 O4 C28 C29 167.28(12) . . . . ?
O4 C28 C29 C30 38.5(2) . . . . ?
O4 C28 C29 C34 -142.10(14) . . . . ?
C34 C29 C30 C31 -2.0(3) . . . . ?
C28 C29 C30 C31 177.43(17) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
C30 C31 C32 C33 2.9(3) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C30 C29 C34 C33 3.1(3) . . . . ?
C28 C29 C34 C33 -176.32(16) . . . . ?
C32 C33 C34 C29 -1.3(3) . . . . ?
O5 S1 C35 C36 134.71(12) . . . . ?
O6 S1 C35 C36 4.05(14) . . . . ?
N1 S1 C35 C36 -111.92(12) . . . . ?
O5 S1 C35 C40 -39.52(13) . . . . ?
O6 S1 C35 C40 -170.18(11) . . . . ?
N1 S1 C35 C40 73.85(12) . . . . ?
C40 C35 C36 C37 1.4(2) . . . . ?
S1 C35 C36 C37 -172.75(11) . . . . ?
C35 C36 C37 C38 -0.6(2) . . . . ?
C36 C37 C38 C39 -1.5(2) . . . . ?
C36 C37 C38 C41 175.75(14) . . . . ?
C37 C38 C39 C40 2.7(2) . . . . ?
C41 C38 C39 C40 -174.52(14) . . . . ?
C38 C39 C40 C35 -1.9(2) . . . . ?
C36 C35 C40 C39 -0.2(2) . . . . ?
S1 C35 C40 C39 174.00(11) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.055



