# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_m
_database_code_depnum_ccdc_archive 'CCDC 2309464'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Guizhou Medical University
China
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H34 N2 O3 S2, H2 O, C2 H5 O'
_chemical_formula_sum            'C39 H41 N2 O5 S2'
_chemical_formula_weight         681.86
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4660(16)
_cell_length_b                   12.3702(11)
_cell_length_c                   18.3226(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.556(3)
_cell_angle_gamma                90
_cell_volume                     3516.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.438
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4565
_reflns_number_total             8817
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+2.7767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1880
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C19(H19),
 C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.54346(6) 0.68958(7) 0.56212(5) 0.0416(2) Uani 1 1 d . . . . .
S2 S 0.57594(6) 1.17550(7) 0.78468(5) 0.0402(2) Uani 1 1 d . . . . .
O1 O 0.52803(18) 1.2736(2) 0.78484(15) 0.0590(7) Uani 1 1 d . . . . .
O2 O 0.62567(16) 1.1814(2) 0.73293(13) 0.0550(7) Uani 1 1 d . . . . .
O3 O 0.62670(17) 1.1409(2) 0.86200(13) 0.0579(8) Uani 1 1 d . . . . .
N1 N 0.8732(2) 0.3615(3) 0.73602(18) 0.0546(9) Uani 1 1 d . . . . .
N2 N 0.32789(16) 1.0174(2) 0.55079(14) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.8891(4) 0.3508(5) 0.9687(3) 0.0900(17) Uani 1 1 d . . . . .
H1 H 0.8927 0.3498 1.0205 0.108 Uiso 1 1 calc R . . . .
C2 C 0.8128(3) 0.3273(4) 0.9125(3) 0.0766(14) Uani 1 1 d . . . . .
H2 H 0.7647 0.3096 0.9258 0.092 Uiso 1 1 calc R . . . .
C3 C 0.8073(3) 0.3299(3) 0.8358(3) 0.0598(11) Uani 1 1 d . . . . .
H3 H 0.7553 0.3137 0.7974 0.072 Uiso 1 1 calc R . . . .
C4 C 0.8788(3) 0.3567(3) 0.8156(2) 0.0502(10) Uani 1 1 d . . . . .
C5 C 0.8049(2) 0.4187(3) 0.6829(2) 0.0424(9) Uani 1 1 d . . . . .
C6 C 0.7695(2) 0.5074(3) 0.7079(2) 0.0465(9) Uani 1 1 d . . . . .
H6 H 0.7914 0.5285 0.7595 0.056 Uiso 1 1 calc R . . . .
C7 C 0.7031(2) 0.5640(3) 0.6575(2) 0.0434(9) Uani 1 1 d . . . . .
H7 H 0.6803 0.6230 0.6756 0.052 Uiso 1 1 calc R . . . .
C8 C 0.6685(2) 0.5352(3) 0.57946(19) 0.0350(8) Uani 1 1 d . . . . .
C9 C 0.5972(2) 0.5959(3) 0.52661(18) 0.0336(7) Uani 1 1 d . . . . .
C10 C 0.4754(2) 0.7222(3) 0.47036(18) 0.0356(8) Uani 1 1 d . . . . .
C11 C 0.4133(2) 0.8053(3) 0.45661(19) 0.0365(8) Uani 1 1 d . . . . .
H11 H 0.3807 0.8189 0.4052 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3965(2) 0.8677(3) 0.51117(18) 0.0359(8) Uani 1 1 d . . . . .
H12 H 0.4245 0.8499 0.5628 0.043 Uiso 1 1 calc R . . . .
C13 C 0.34036(19) 0.9566(3) 0.49565(17) 0.0313(7) Uani 1 1 d . . . . .
C14 C 0.3714(2) 1.0072(3) 0.63493(17) 0.0372(8) Uani 1 1 d . . . . .
H14A H 0.3920 0.9338 0.6474 0.045 Uiso 1 1 calc R . . . .
H14B H 0.3308 1.0227 0.6616 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4473(2) 1.0856(3) 0.66233(17) 0.0370(8) Uani 1 1 d . . . . .
H15A H 0.4854 1.0736 0.6326 0.044 Uiso 1 1 calc R . . . .
H15B H 0.4260 1.1592 0.6529 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4975(2) 1.0718(3) 0.74751(18) 0.0394(8) Uani 1 1 d . . . . .
H16A H 0.5263 1.0022 0.7554 0.047 Uiso 1 1 calc R . . . .
H16B H 0.4577 1.0719 0.7763 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2720(2) 1.1056(3) 0.5188(2) 0.0376(8) Uani 1 1 d . . . . .
C18 C 0.2467(2) 1.0992(3) 0.43905(19) 0.0389(8) Uani 1 1 d . . . . .
C19 C 0.1943(3) 1.1786(3) 0.3944(2) 0.0571(11) Uani 1 1 d . . . . .
H19 H 0.1768 1.1759 0.3406 0.069 Uiso 1 1 calc R . . . .
C20 C 0.1685(3) 1.2620(4) 0.4317(3) 0.0713(14) Uani 1 1 d . . . . .
H20 H 0.1331 1.3161 0.4025 0.086 Uiso 1 1 calc R . . . .
C21 C 0.1944(3) 1.2664(4) 0.5114(3) 0.0703(14) Uani 1 1 d . . . . .
H21 H 0.1761 1.3237 0.5349 0.084 Uiso 1 1 calc R . . . .
C22 C 0.2467(2) 1.1881(3) 0.5570(2) 0.0567(11) Uani 1 1 d . . . . .
H22 H 0.2641 1.1907 0.6108 0.068 Uiso 1 1 calc R . . . .
C23 C 0.2884(2) 1.0025(3) 0.41670(17) 0.0337(8) Uani 1 1 d . . . . .
C24 C 0.3475(3) 1.0389(3) 0.3717(2) 0.0529(10) Uani 1 1 d . . . . .
H24A H 0.3155 1.0837 0.3290 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.3687 0.9766 0.3526 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.3951 1.0792 0.4055 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.2196(2) 0.9232(3) 0.3682(2) 0.0498(10) Uani 1 1 d . . . . .
H25A H 0.1853 0.8985 0.3981 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.2473 0.8626 0.3537 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.1834 0.9591 0.3224 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.5620(2) 0.5887(3) 0.4471(2) 0.0429(9) Uani 1 1 d . . . . .
H26 H 0.5820 0.5413 0.4175 0.051 Uiso 1 1 calc R . . . .
C27 C 0.4939(2) 0.6592(3) 0.41574(19) 0.0421(9) Uani 1 1 d . . . . .
H27 H 0.4635 0.6638 0.3630 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7711(2) 0.3900(3) 0.6053(2) 0.0467(9) Uani 1 1 d . . . . .
H28 H 0.7939 0.3310 0.5873 0.056 Uiso 1 1 calc R . . . .
C29 C 0.7048(2) 0.4471(3) 0.5549(2) 0.0428(9) Uani 1 1 d . . . . .
H29 H 0.6836 0.4265 0.5031 0.051 Uiso 1 1 calc R . . . .
C30 C 0.9613(4) 0.3761(4) 0.9493(3) 0.0851(16) Uani 1 1 d . . . . .
H30 H 1.0134 0.3904 0.9881 0.102 Uiso 1 1 calc R . . . .
C31 C 0.9560(3) 0.3801(4) 0.8727(3) 0.0652(12) Uani 1 1 d . . . . .
H31 H 1.0041 0.3984 0.8596 0.078 Uiso 1 1 calc R . . . .
C32 C 0.9358(2) 0.3069(3) 0.7127(2) 0.0477(9) Uani 1 1 d . . . . .
C33 C 0.9679(3) 0.3511(4) 0.6592(3) 0.0674(12) Uani 1 1 d . . . . .
H33 H 0.9487 0.4185 0.6380 0.081 Uiso 1 1 calc R . . . .
C34 C 1.0289(3) 0.2957(5) 0.6368(3) 0.0848(15) Uani 1 1 d . . . . .
H34 H 1.0491 0.3258 0.5997 0.102 Uiso 1 1 calc R . . . .
C35 C 1.0596(3) 0.1975(5) 0.6684(3) 0.0842(16) Uani 1 1 d . . . . .
H35 H 1.1009 0.1610 0.6536 0.101 Uiso 1 1 calc R . . . .
C36 C 1.0285(3) 0.1543(4) 0.7221(3) 0.0719(13) Uani 1 1 d . . . . .
H36 H 1.0489 0.0876 0.7441 0.086 Uiso 1 1 calc R . . . .
C37 C 0.9674(3) 0.2074(3) 0.7443(2) 0.0571(11) Uani 1 1 d . . . . .
H37 H 0.9470 0.1763 0.7810 0.069 Uiso 1 1 calc R . . . .
O4 O 0.3399(2) 1.2806(3) 0.7310(2) 0.0924(11) Uani 1 1 d . . . . .
H4A H 0.3226 1.3364 0.7030 0.139 Uiso 1 1 d G . . . .
H4B H 0.3945 1.2831 0.7441 0.139 Uiso 1 1 d G . . . .
O5 O 0.7432(3) 0.9741(3) 0.8551(3) 0.1108(13) Uani 1 1 d . . . . .
H5 H 0.7053 1.0193 0.8502 0.166 Uiso 1 1 calc GR . . . .
C38 C 0.8162(4) 1.0244(5) 0.8484(3) 0.0971(18) Uani 1 1 d . . . . .
H38 H 0.8244 1.0382 0.8015 0.117 Uiso 1 1 calc R . . . .
C39 C 0.8789(4) 1.0530(5) 0.9248(4) 0.121(2) Uani 1 1 d . . . . .
H39A H 0.8531 1.1034 0.9503 0.182 Uiso 1 1 calc GR . . . .
H39B H 0.9289 1.0852 0.9180 0.182 Uiso 1 1 calc GR . . . .
H39C H 0.8956 0.9889 0.9558 0.182 Uiso 1 1 calc GR . . . .


_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 C9 1.714(3) . ?
S1 C10 1.727(3) . ?
S2 O1 1.448(3) . ?
S2 O2 1.447(3) . ?
S2 O3 1.448(2) . ?
S2 C16 1.786(3) . ?
N1 C4 1.432(5) . ?
N1 C5 1.407(4) . ?
N1 C32 1.413(5) . ?
N2 C13 1.329(4) . ?
N2 C14 1.472(4) . ?
N2 C17 1.422(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(7) . ?
C1 C30 1.386(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 C31 1.380(5) . ?
C5 C6 1.390(5) . ?
C5 C28 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(4) . ?
C8 C9 1.456(4) . ?
C8 C29 1.389(5) . ?
C9 C26 1.379(4) . ?
C10 C11 1.412(4) . ?
C10 C27 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(4) . ?
C13 C23 1.523(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.381(5) . ?
C17 C22 1.379(5) . ?
C18 C19 1.381(5) . ?
C18 C23 1.502(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.538(5) . ?
C23 C25 1.535(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(6) . ?
C32 C37 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(6) . ?
C37 H37 0.9300 . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8498 . ?
O5 H5 0.8200 . ?
O5 C38 1.394(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.478(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C9 S1 C10 92.16(16) . . ?
O1 S2 C16 106.16(17) . . ?
O2 S2 O1 112.76(17) . . ?
O2 S2 O3 112.84(16) . . ?
O2 S2 C16 106.38(16) . . ?
O3 S2 O1 112.47(16) . . ?
O3 S2 C16 105.53(16) . . ?
C5 N1 C4 119.3(3) . . ?
C5 N1 C32 121.7(3) . . ?
C32 N1 C4 118.9(3) . . ?
C13 N2 C14 127.1(3) . . ?
C13 N2 C17 111.3(3) . . ?
C17 N2 C14 121.2(3) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C30 120.5(5) . . ?
C30 C1 H1 119.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 N1 120.7(4) . . ?
C31 C4 N1 119.5(4) . . ?
C31 C4 C3 119.8(4) . . ?
C6 C5 N1 119.7(3) . . ?
C28 C5 N1 122.3(3) . . ?
C28 C5 C6 118.0(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 120.7(3) . . ?
C29 C8 C7 117.4(3) . . ?
C29 C8 C9 121.9(3) . . ?
C8 C9 S1 120.0(2) . . ?
C26 C9 S1 110.9(2) . . ?
C26 C9 C8 129.0(3) . . ?
C11 C10 S1 122.6(2) . . ?
C27 C10 S1 110.2(3) . . ?
C27 C10 C11 127.1(3) . . ?
C10 C11 H11 116.8 . . ?
C12 C11 C10 126.5(3) . . ?
C12 C11 H11 116.8 . . ?
C11 C12 H12 117.4 . . ?
C11 C12 C13 125.2(3) . . ?
C13 C12 H12 117.4 . . ?
N2 C13 C12 123.2(3) . . ?
N2 C13 C23 109.3(3) . . ?
C12 C13 C23 127.4(3) . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
N2 C14 C15 110.4(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.9(3) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
S2 C16 H16A 109.0 . . ?
S2 C16 H16B 109.0 . . ?
C15 C16 S2 112.9(2) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 N2 108.5(3) . . ?
C22 C17 N2 128.5(3) . . ?
C22 C17 C18 123.0(3) . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 C23 109.3(3) . . ?
C19 C18 C23 131.1(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 121.8 . . ?
C21 C22 C17 116.5(4) . . ?
C21 C22 H22 121.8 . . ?
C13 C23 C24 111.3(3) . . ?
C13 C23 C25 112.5(3) . . ?
C18 C23 C13 101.6(2) . . ?
C18 C23 C24 110.0(3) . . ?
C18 C23 C25 110.5(3) . . ?
C25 C23 C24 110.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26 123.4 . . ?
C9 C26 C27 113.2(3) . . ?
C27 C26 H26 123.4 . . ?
C10 C27 C26 113.5(3) . . ?
C10 C27 H27 123.2 . . ?
C26 C27 H27 123.2 . . ?
C5 C28 H28 119.5 . . ?
C29 C28 C5 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C8 C29 H29 119.4 . . ?
C28 C29 C8 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C1 C30 H30 119.9 . . ?
C31 C30 C1 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C4 C31 H31 120.2 . . ?
C30 C31 C4 119.5(5) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 N1 121.3(4) . . ?
C33 C32 C37 118.2(4) . . ?
C37 C32 N1 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
H4A O4 H4B 104.5 . . ?
C38 O5 H5 109.5 . . ?
O5 C38 H38 124.0 . . ?
O5 C38 C39 111.9(5) . . ?
C39 C38 H38 124.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
S1 C9 C26 C27 1.1(4) . . . . ?
S1 C10 C11 C12 -2.0(5) . . . . ?
S1 C10 C27 C26 -1.2(4) . . . . ?
O1 S2 C16 C15 69.4(3) . . . . ?
O2 S2 C16 C15 -50.9(3) . . . . ?
O3 S2 C16 C15 -171.0(3) . . . . ?
N1 C4 C31 C30 179.6(4) . . . . ?
N1 C5 C6 C7 -179.8(3) . . . . ?
N1 C5 C28 C29 -179.9(4) . . . . ?
N1 C32 C33 C34 -179.5(4) . . . . ?
N1 C32 C37 C36 -179.7(4) . . . . ?
N2 C13 C23 C18 0.7(3) . . . . ?
N2 C13 C23 C24 117.7(3) . . . . ?
N2 C13 C23 C25 -117.5(3) . . . . ?
N2 C14 C15 C16 -175.9(3) . . . . ?
N2 C17 C18 C19 -177.7(3) . . . . ?
N2 C17 C18 C23 -0.5(4) . . . . ?
N2 C17 C22 C21 177.4(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C30 C31 C4 -1.2(8) . . . . ?
C2 C1 C30 C31 1.5(8) . . . . ?
C2 C3 C4 N1 -178.9(4) . . . . ?
C2 C3 C4 C31 0.4(6) . . . . ?
C3 C4 C31 C30 0.3(7) . . . . ?
C4 N1 C5 C6 30.3(5) . . . . ?
C4 N1 C5 C28 -150.0(4) . . . . ?
C4 N1 C32 C33 -141.3(4) . . . . ?
C4 N1 C32 C37 37.8(5) . . . . ?
C5 N1 C4 C3 48.3(5) . . . . ?
C5 N1 C4 C31 -131.0(4) . . . . ?
C5 N1 C32 C33 39.9(6) . . . . ?
C5 N1 C32 C37 -141.1(4) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C5 C28 C29 C8 -0.5(6) . . . . ?
C6 C5 C28 C29 -0.2(6) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C6 C7 C8 C29 -0.5(5) . . . . ?
C7 C8 C9 S1 -10.5(4) . . . . ?
C7 C8 C9 C26 171.1(3) . . . . ?
C7 C8 C29 C28 0.8(5) . . . . ?
C8 C9 C26 C27 179.7(3) . . . . ?
C9 S1 C10 C11 -176.0(3) . . . . ?
C9 S1 C10 C27 1.6(3) . . . . ?
C9 C8 C29 C28 -179.3(3) . . . . ?
C9 C26 C27 C10 0.1(5) . . . . ?
C10 S1 C9 C8 179.8(3) . . . . ?
C10 S1 C9 C26 -1.5(3) . . . . ?
C10 C11 C12 C13 173.5(3) . . . . ?
C11 C10 C27 C26 176.2(3) . . . . ?
C11 C12 C13 N2 -177.8(3) . . . . ?
C11 C12 C13 C23 -0.9(5) . . . . ?
C12 C13 C23 C18 -176.6(3) . . . . ?
C12 C13 C23 C24 -59.7(4) . . . . ?
C12 C13 C23 C25 65.2(4) . . . . ?
C13 N2 C14 C15 96.2(4) . . . . ?
C13 N2 C17 C18 1.0(4) . . . . ?
C13 N2 C17 C22 -177.1(4) . . . . ?
C14 N2 C13 C12 3.1(5) . . . . ?
C14 N2 C13 C23 -174.4(3) . . . . ?
C14 N2 C17 C18 174.8(3) . . . . ?
C14 N2 C17 C22 -3.3(5) . . . . ?
C14 C15 C16 S2 -170.8(2) . . . . ?
C17 N2 C13 C12 176.4(3) . . . . ?
C17 N2 C13 C23 -1.1(4) . . . . ?
C17 N2 C14 C15 -76.5(4) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C23 C13 -0.1(4) . . . . ?
C17 C18 C23 C24 -118.0(3) . . . . ?
C17 C18 C23 C25 119.6(3) . . . . ?
C18 C17 C22 C21 -0.5(6) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C18 C23 C13 176.7(4) . . . . ?
C19 C18 C23 C24 58.8(5) . . . . ?
C19 C18 C23 C25 -63.7(5) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
C22 C17 C18 C23 177.7(3) . . . . ?
C23 C18 C19 C20 -176.8(4) . . . . ?
C27 C10 C11 C12 -179.2(4) . . . . ?
C28 C5 C6 C7 0.5(6) . . . . ?
C29 C8 C9 S1 169.5(3) . . . . ?
C29 C8 C9 C26 -8.9(6) . . . . ?
C30 C1 C2 C3 -0.7(8) . . . . ?
C32 N1 C4 C3 -130.6(4) . . . . ?
C32 N1 C4 C31 50.1(5) . . . . ?
C32 N1 C5 C6 -150.8(4) . . . . ?
C32 N1 C5 C28 28.9(6) . . . . ?
C32 C33 C34 C35 -1.4(8) . . . . ?
C33 C32 C37 C36 -0.6(6) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C32 -0.1(7) . . . . ?
C37 C32 C33 C34 1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2309465'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Guizhou Medical University
China
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H43 N O5 S2'
_chemical_formula_sum            'C47 H43 N O5 S2'
_chemical_formula_weight         765.94
_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 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 '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                   9.9474(14)
_cell_length_b                   10.2779(12)
_cell_length_c                   20.097(3)
_cell_angle_alpha                89.204(3)
_cell_angle_beta                 78.583(3)
_cell_angle_gamma                85.065(4)
_cell_volume                     2006.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1211
_cell_measurement_theta_min      2.5643
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.770
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19598
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        24.410
_diffrn_reflns_theta_max         24.979
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.68878
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4168
_reflns_number_total             5653
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2A-O3A
 1.45 with sigma of 0.02
 S2A-O5A
 1.45 with sigma of 0.02
 S2A-O4A
 1.45 with sigma of 0.02
 O3A-O4A
 2.35 with sigma of 0.02
 O3A-O5A
 2.45 with sigma of 0.02
 O4A-O3A
 2.45 with sigma of 0.02
 O5A-O4A
 2.45 with sigma of 0.02
 S2A-C47A
 1.8 with sigma of 0.02
 C47-S2
 1.8 with sigma of 0.02
 S2-O4
 1.5 with sigma of 0.02
 S2-O5
 1.5 with sigma of 0.02
 S2-O3
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C45, S2, O3, O4, O5, C46, C47, S2A, O3A, O4A, O5A, C46A, C47A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45 \\sim S2 \\sim O3 \\sim O4 \\sim O5 \\sim C46 \\sim C47 \\sim S2A \\sim O3A
\\sim O4A \\sim O5A \\sim C46A \\sim C47A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C45) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C47) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(O5A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(S2A)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(H45C)=Sof(H45D)=Sof(S2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C46A)=Sof(H46C)=
 Sof(H46D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=1-FVAR(1)
 Sof(H45A)=Sof(H45B)=Sof(S2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C45(H45C,H45D), C46(H46A,H46B), C47(H47A,H47B), C46A(H46C,
 H46D), C47A(H47C,H47D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C38(H38), C39(H39),
 C40(H40), C41(H41)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.74412(18) 0.56340(19) 0.83881(7) 0.0694(5) Uani 1 1 d . . . . .
O1 O 0.5135(6) 0.9243(5) 0.2272(2) 0.0923(16) Uani 1 1 d . . . . .
O2 O 0.0232(4) 0.8275(4) 0.6813(2) 0.0689(12) Uani 1 1 d . . . . .
N1 N 0.8668(7) 0.6336(7) 1.0829(2) 0.0853(18) Uani 1 1 d . . . . .
C1 C 0.4153(12) 1.0244(11) 0.2161(4) 0.152(5) Uani 1 1 d . . . . .
H1A H 0.4238 1.0391 0.1682 0.227 Uiso 1 1 calc GR . . . .
H1B H 0.4301 1.1032 0.2377 0.227 Uiso 1 1 calc GR . . . .
H1C H 0.3246 0.9996 0.2347 0.227 Uiso 1 1 calc GR . . . .
C2 C 0.5104(7) 0.8832(6) 0.2939(3) 0.0610(16) Uani 1 1 d . . . . .
C3 C 0.4109(6) 0.9317(6) 0.3476(3) 0.0590(15) Uani 1 1 d . . . . .
H3 H 0.3399 0.9922 0.3407 0.071 Uiso 1 1 calc R . . . .
C4 C 0.4201(6) 0.8861(6) 0.4139(3) 0.0516(14) Uani 1 1 d . . . . .
H4 H 0.3534 0.9174 0.4506 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5250(5) 0.7971(5) 0.4253(2) 0.0437(12) Uani 1 1 d . . . . .
C6 C 0.6200(6) 0.7443(6) 0.3683(2) 0.0534(14) Uani 1 1 d . . . . .
H6 H 0.6877 0.6792 0.3740 0.064 Uiso 1 1 calc R . . . .
C7 C 0.6113(6) 0.7908(7) 0.3031(3) 0.0619(17) Uani 1 1 d . . . . .
H7 H 0.6754 0.7579 0.2658 0.074 Uiso 1 1 calc R . . . .
C8 C 0.5356(5) 0.7537(5) 0.4967(2) 0.0425(12) Uani 1 1 d . . . . .
C9 C 0.4026(5) 0.7632(5) 0.5466(2) 0.0420(12) Uani 1 1 d . . . . .
C10 C 0.2824(5) 0.7181(5) 0.5355(2) 0.0483(13) Uani 1 1 d . . . . .
H10 H 0.2851 0.6724 0.4956 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1581(5) 0.7372(6) 0.5806(3) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.0798 0.7034 0.5715 0.064 Uiso 1 1 calc R . . . .
C12 C 0.1519(5) 0.8092(6) 0.6410(2) 0.0485(13) Uani 1 1 d . . . . .
C13 C 0.2686(5) 0.8553(6) 0.6536(2) 0.0525(14) Uani 1 1 d . . . . .
H13 H 0.2650 0.9020 0.6933 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3931(5) 0.8335(5) 0.6079(2) 0.0498(13) Uani 1 1 d . . . . .
H14 H 0.4717 0.8655 0.6178 0.060 Uiso 1 1 calc R . . . .
C15 C 0.0099(8) 0.9045(8) 0.7426(3) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.0470 0.9870 0.7312 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.0595 0.8586 0.7734 0.141 Uiso 1 1 calc GR . . . .
H15C H -0.0855 0.9190 0.7637 0.141 Uiso 1 1 calc GR . . . .
C16 C 0.6574(5) 0.7183(5) 0.5151(2) 0.0417(12) Uani 1 1 d . . . . .
C17 C 0.6642(5) 0.6569(5) 0.5829(2) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.5905(5) 0.5528(6) 0.6073(2) 0.0505(14) Uani 1 1 d . . . . .
H18 H 0.5318 0.5212 0.5818 0.061 Uiso 1 1 calc R . . . .
C19 C 0.6014(6) 0.4931(6) 0.6695(2) 0.0524(14) Uani 1 1 d . . . . .
H19 H 0.5510 0.4226 0.6848 0.063 Uiso 1 1 calc R . . . .
C20 C 0.6899(5) 0.5415(6) 0.7086(2) 0.0498(14) Uani 1 1 d . . . . .
C21 C 0.7637(5) 0.6438(6) 0.6850(2) 0.0501(14) Uani 1 1 d . . . . .
H21 H 0.8216 0.6756 0.7109 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7544(5) 0.7018(5) 0.6227(2) 0.0459(13) Uani 1 1 d . . . . .
H22 H 0.8076 0.7702 0.6070 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7979(5) 0.7363(5) 0.4735(2) 0.0389(12) Uani 1 1 d . . . . .
C24 C 0.8966(5) 0.6313(6) 0.4595(2) 0.0464(13) Uani 1 1 d . . . . .
H24 H 0.8733 0.5484 0.4740 0.056 Uiso 1 1 calc R . . . .
C25 C 1.0284(5) 0.6467(6) 0.4246(2) 0.0510(14) Uani 1 1 d . . . . .
H25 H 1.0920 0.5745 0.4141 0.061 Uiso 1 1 calc R . . . .
C26 C 1.0651(6) 0.7717(7) 0.4052(3) 0.0570(16) Uani 1 1 d . . . . .
H26 H 1.1543 0.7837 0.3828 0.068 Uiso 1 1 calc R . . . .
C27 C 0.9697(6) 0.8766(6) 0.4193(3) 0.0586(15) Uani 1 1 d . . . . .
H27 H 0.9941 0.9601 0.4067 0.070 Uiso 1 1 calc R . . . .
C28 C 0.8370(6) 0.8587(6) 0.4524(2) 0.0515(14) Uani 1 1 d . . . . .
H28 H 0.7724 0.9305 0.4606 0.062 Uiso 1 1 calc R . . . .
C29 C 0.6996(6) 0.4754(7) 0.7747(3) 0.0633(17) Uani 1 1 d . . . . .
C30 C 0.6688(8) 0.3539(8) 0.7949(3) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.6427 0.2934 0.7669 0.102 Uiso 1 1 calc R . . . .
C31 C 0.6806(9) 0.3274(9) 0.8640(4) 0.104(3) Uani 1 1 d . . . . .
H31 H 0.6639 0.2481 0.8855 0.125 Uiso 1 1 calc R . . . .
C32 C 0.7191(8) 0.4317(8) 0.8942(3) 0.081(2) Uani 1 1 d . . . . .
C33 C 0.7408(8) 0.4354(9) 0.9633(3) 0.094(3) Uani 1 1 d . . . . .
H33 H 0.7213 0.3623 0.9901 0.112 Uiso 1 1 calc R . . . .
C34 C 0.7865(7) 0.5352(9) 0.9916(3) 0.086(2) Uani 1 1 d . . . . .
H34 H 0.8033 0.6098 0.9656 0.103 Uiso 1 1 calc R . . . .
C35 C 0.8117(7) 0.5353(8) 1.0604(3) 0.081(2) Uani 1 1 d . . . . .
C36 C 0.7748(8) 0.4339(8) 1.1166(3) 0.079(2) Uani 1 1 d . . . . .
C37 C 0.8304(8) 0.4952(8) 1.1731(3) 0.080(2) Uani 1 1 d . . . . .
C38 C 0.8348(9) 0.4515(9) 1.2389(3) 0.095(3) Uani 1 1 d . . . . .
H38 H 0.7962 0.3752 1.2552 0.114 Uiso 1 1 calc R . . . .
C39 C 0.8977(9) 0.5241(9) 1.2793(4) 0.096(3) Uani 1 1 d . . . . .
H39 H 0.9028 0.4952 1.3228 0.116 Uiso 1 1 calc R . . . .
C40 C 0.9529(9) 0.6378(10) 1.2563(4) 0.100(3) Uani 1 1 d . . . . .
H40 H 0.9952 0.6837 1.2848 0.120 Uiso 1 1 calc R . . . .
C41 C 0.9480(9) 0.6880(9) 1.1910(3) 0.096(3) Uani 1 1 d . . . . .
H41 H 0.9833 0.7662 1.1754 0.115 Uiso 1 1 calc R . . . .
C42 C 0.8854(8) 0.6099(9) 1.1522(3) 0.083(2) Uani 1 1 d . . . . .
C43 C 0.8480(12) 0.3006(9) 1.1012(4) 0.128(4) Uani 1 1 d . . . . .
H43A H 0.9454 0.3059 1.0960 0.193 Uiso 1 1 calc GR . . . .
H43B H 0.8280 0.2682 1.0600 0.193 Uiso 1 1 calc GR . . . .
H43C H 0.8174 0.2425 1.1379 0.193 Uiso 1 1 calc GR . . . .
C44 C 0.6227(9) 0.4296(12) 1.1343(4) 0.144(5) Uani 1 1 d . . . . .
H44A H 0.5984 0.3826 1.1759 0.217 Uiso 1 1 calc GR . . . .
H44B H 0.5921 0.3864 1.0986 0.217 Uiso 1 1 calc GR . . . .
H44C H 0.5794 0.5170 1.1396 0.217 Uiso 1 1 calc GR . . . .
C45 C 0.8998(11) 0.7603(10) 1.0508(4) 0.116(3) Uani 1 1 d . U . . .
H45A H 0.9322 0.7502 1.0022 0.140 Uiso 0.727(5) 1 calc R . P A 1
H45B H 0.9698 0.7980 1.0701 0.140 Uiso 0.727(5) 1 calc R . P A 1
H45C H 0.9961 0.7678 1.0513 0.140 Uiso 0.273(5) 1 calc R . P A 2
H45D H 0.8937 0.7516 1.0035 0.140 Uiso 0.273(5) 1 calc R . P A 2
S2 S 0.7849(6) 0.9687(5) 0.9436(2) 0.1469(19) Uani 0.727(5) 1 d D U P A 1
O3 O 0.6535(15) 1.0150(17) 0.9393(9) 0.216(6) Uani 0.727(5) 1 d D U P A 1
O4 O 0.849(2) 1.0800(17) 0.9192(10) 0.296(8) Uani 0.727(5) 1 d D U P A 1
O5 O 0.8357(17) 0.8494(14) 0.9153(6) 0.198(6) Uani 0.727(5) 1 d D U P A 1
C46 C 0.7609(18) 0.8473(18) 1.0668(9) 0.136(5) Uani 0.727(5) 1 d . U P A 1
H46A H 0.6886 0.8034 1.0526 0.163 Uiso 0.727(5) 1 calc R . P A 1
H46B H 0.7344 0.8647 1.1152 0.163 Uiso 0.727(5) 1 calc R . P A 1
C47 C 0.781(2) 0.9668(19) 1.0301(7) 0.178(5) Uani 0.727(5) 1 d D U P A 1
H47A H 0.8679 0.9959 1.0370 0.213 Uiso 0.727(5) 1 calc R . P A 1
H47B H 0.7093 1.0315 1.0510 0.213 Uiso 0.727(5) 1 calc R . P A 1
S2A S 0.6132(19) 0.8794(17) 0.9638(9) 0.204(6) Uani 0.273(5) 1 d D U P A 2
O3A O 0.567(3) 1.0181(18) 0.959(2) 0.202(10) Uani 0.273(5) 1 d D U P A 2
O4A O 0.745(2) 0.848(3) 0.9239(17) 0.150(8) Uani 0.273(5) 1 d D U P A 2
O5A O 0.4956(18) 0.7943(17) 0.9614(9) 0.101(5) Uani 0.273(5) 1 d D U P A 2
C46A C 0.831(5) 0.882(5) 1.072(3) 0.136(7) Uani 0.273(5) 1 d . U P A 2
H46C H 0.8808 0.9528 1.0501 0.163 Uiso 0.273(5) 1 calc R . P A 2
H46D H 0.8193 0.8920 1.1211 0.163 Uiso 0.273(5) 1 calc R . P A 2
C47A C 0.662(5) 0.878(5) 1.0465(16) 0.159(7) Uani 0.273(5) 1 d D U P A 2
H47C H 0.6241 0.8009 1.0685 0.191 Uiso 0.273(5) 1 calc R . P A 2
H47D H 0.6057 0.9517 1.0704 0.191 Uiso 0.273(5) 1 calc R . P A 2


_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 C29 1.732(6) . ?
S1 C32 1.743(7) . ?
O1 C1 1.404(10) . ?
O1 C2 1.396(6) . ?
O2 C12 1.372(6) . ?
O2 C15 1.451(8) . ?
N1 C35 1.316(9) . ?
N1 C42 1.455(7) . ?
N1 C45 1.478(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.378(8) . ?
C2 C7 1.360(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(7) . ?
C5 C6 1.414(7) . ?
C5 C8 1.519(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.490(7) . ?
C8 C16 1.353(7) . ?
C9 C10 1.377(7) . ?
C9 C14 1.420(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.418(7) . ?
C12 C13 1.360(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.506(6) . ?
C16 C23 1.504(7) . ?
C17 C18 1.378(7) . ?
C17 C22 1.422(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.414(7) . ?
C20 C21 1.360(7) . ?
C20 C29 1.500(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(7) . ?
C23 C28 1.385(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.436(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(10) . ?
C32 C33 1.449(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.335(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.453(8) . ?
C35 C36 1.539(10) . ?
C36 C37 1.523(9) . ?
C36 C43 1.501(11) . ?
C36 C44 1.489(11) . ?
C37 C38 1.398(9) . ?
C37 C42 1.369(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.411(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 C46 1.560(19) . ?
C45 C46A 1.40(5) . ?
S2 O3 1.371(13) . ?
S2 O4 1.394(13) . ?
S2 O5 1.372(12) . ?
S2 C47 1.733(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.43(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
S2A O3A 1.468(17) . ?
S2A O4A 1.409(16) . ?
S2A O5A 1.527(15) . ?
S2A C47A 1.820(19) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.86(6) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?

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
C29 S1 C32 91.0(3) . . ?
C2 O1 C1 117.6(6) . . ?
C12 O2 C15 117.0(5) . . ?
C35 N1 C42 110.6(6) . . ?
C35 N1 C45 130.1(6) . . ?
C42 N1 C45 119.1(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 122.6(6) . . ?
C7 C2 O1 116.0(6) . . ?
C7 C2 C3 121.4(5) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(5) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 C8 121.1(5) . . ?
C6 C5 C8 120.9(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.9(5) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 114.7(4) . . ?
C16 C8 C5 122.8(4) . . ?
C16 C8 C9 122.3(4) . . ?
C10 C9 C8 124.8(4) . . ?
C10 C9 C14 116.3(5) . . ?
C14 C9 C8 118.7(4) . . ?
C9 C10 H10 118.3 . . ?
C9 C10 C11 123.4(5) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C11 114.7(5) . . ?
C13 C12 O2 125.9(5) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 121.6(4) . . ?
C8 C16 C23 126.1(4) . . ?
C23 C16 C17 112.3(4) . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 C22 117.7(4) . . ?
C22 C17 C16 119.9(5) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C29 117.9(5) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 C29 122.6(5) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C16 120.7(5) . . ?
C28 C23 C16 121.5(5) . . ?
C28 C23 C24 117.6(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.5(6) . . ?
C27 C28 H28 119.2 . . ?
C20 C29 S1 119.2(5) . . ?
C30 C29 S1 111.9(4) . . ?
C30 C29 C20 128.7(5) . . ?
C29 C30 H30 123.4 . . ?
C29 C30 C31 113.1(6) . . ?
C31 C30 H30 123.4 . . ?
C30 C31 H31 123.9 . . ?
C32 C31 C30 112.2(7) . . ?
C32 C31 H31 123.9 . . ?
C31 C32 S1 111.7(5) . . ?
C31 C32 C33 125.4(7) . . ?
C33 C32 S1 122.8(6) . . ?
C32 C33 H33 117.4 . . ?
C34 C33 C32 125.3(7) . . ?
C34 C33 H33 117.4 . . ?
C33 C34 H34 117.8 . . ?
C33 C34 C35 124.4(7) . . ?
C35 C34 H34 117.8 . . ?
N1 C35 C34 120.7(7) . . ?
N1 C35 C36 111.0(5) . . ?
C34 C35 C36 128.2(7) . . ?
C37 C36 C35 99.6(6) . . ?
C43 C36 C35 114.5(7) . . ?
C43 C36 C37 108.7(6) . . ?
C44 C36 C35 109.6(6) . . ?
C44 C36 C37 111.9(7) . . ?
C44 C36 C43 112.0(9) . . ?
C38 C37 C36 130.5(8) . . ?
C42 C37 C36 110.9(6) . . ?
C42 C37 C38 118.5(7) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(8) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(7) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.5(8) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 H41 123.1 . . ?
C42 C41 C40 113.8(8) . . ?
C42 C41 H41 123.1 . . ?
C37 C42 N1 107.7(6) . . ?
C37 C42 C41 125.3(6) . . ?
C41 C42 N1 127.0(8) . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 110.9 . . ?
N1 C45 H45B 110.9 . . ?
N1 C45 H45C 106.0 . . ?
N1 C45 H45D 106.0 . . ?
N1 C45 C46 104.3(10) . . ?
H45A C45 H45B 108.9 . . ?
H45C C45 H45D 106.3 . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
C46A C45 N1 125(2) . . ?
C46A C45 H45C 106.0 . . ?
C46A C45 H45D 106.0 . . ?
O3 S2 O4 97.2(11) . . ?
O3 S2 O5 118.6(12) . . ?
O3 S2 C47 103.5(11) . . ?
O4 S2 C47 105.6(11) . . ?
O5 S2 O4 119.5(13) . . ?
O5 S2 C47 110.5(8) . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 C45 107.1(15) . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
S2 C47 H47A 107.5 . . ?
S2 C47 H47B 107.5 . . ?
C46 C47 S2 119.2(14) . . ?
C46 C47 H47A 107.5 . . ?
C46 C47 H47B 107.5 . . ?
H47A C47 H47B 107.0 . . ?
O3A S2A O5A 110.4(14) . . ?
O3A S2A C47A 100(3) . . ?
O4A S2A O3A 112.1(15) . . ?
O4A S2A O5A 120.4(15) . . ?
O4A S2A C47A 98(2) . . ?
O5A S2A C47A 113(2) . . ?
C45 C46A H46C 111.0 . . ?
C45 C46A H46D 111.0 . . ?
C45 C46A C47A 104(3) . . ?
H46C C46A H46D 109.0 . . ?
C47A C46A H46C 111.0 . . ?
C47A C46A H46D 111.0 . . ?
S2A C47A C46A 132(3) . . ?
S2A C47A H47C 104.2 . . ?
S2A C47A H47D 104.2 . . ?
C46A C47A H47C 104.2 . . ?
C46A C47A H47D 104.2 . . ?
H47C C47A H47D 105.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
