# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20170508c_0m
_database_code_depnum_ccdc_archive 'CCDC 1571269'
loop_
_audit_author_name
_audit_author_address
Hu
;Anhui Normal University
China
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H50 O6 S'
_chemical_formula_weight         790.97

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.3678(6)
_cell_length_b                   17.4159(11)
_cell_length_c                   25.1200(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.745(2)
_cell_angle_gamma                90.00
_cell_volume                     4470.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            139981
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.41
_reflns_number_total             8192
_reflns_number_gt                6899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0374P)²+5.6396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0167(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8192
_refine_ls_number_parameters     531
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2384(3) 0.18498(15) 0.43663(11) 0.0449(6) Uani 1 1 d . . .
C2 C 0.2361(3) 0.24428(16) 0.48297(11) 0.0471(6) Uani 1 1 d . . .
H2A H 0.1529 0.2430 0.4957 0.057 Uiso 1 1 calc R . .
H2B H 0.3059 0.2343 0.5131 0.057 Uiso 1 1 calc R . .
C3 C 0.2559(2) 0.32005(15) 0.45687(9) 0.0382(5) Uani 1 1 d . . .
C4 C 0.2437(2) 0.39388(14) 0.47695(9) 0.0369(5) Uani 1 1 d . . .
C5 C 0.2727(2) 0.45813(15) 0.44644(10) 0.0394(6) Uani 1 1 d . . .
C6 C 0.3120(2) 0.44620(15) 0.39616(10) 0.0415(6) Uani 1 1 d . . .
C7 C 0.3255(2) 0.37151(16) 0.37839(9) 0.0419(6) Uani 1 1 d . . .
C8 C 0.2997(2) 0.30896(15) 0.40816(10) 0.0409(6) Uani 1 1 d . . .
C9 C 0.3185(3) 0.22527(16) 0.39761(11) 0.0491(7) Uani 1 1 d . . .
H9A H 0.4102 0.2112 0.4058 0.059 Uiso 1 1 calc R . .
H9B H 0.2847 0.2123 0.3603 0.059 Uiso 1 1 calc R . .
C10 C 0.2990(3) 0.10944(17) 0.45768(12) 0.0550(7) Uani 1 1 d . . .
C11 C 0.2564(4) -0.00983(19) 0.50012(16) 0.0727(10) Uani 1 1 d . . .
H11 H 0.3398 -0.0235 0.4892 0.087 Uiso 1 1 calc R . .
C12 C 0.2706(6) -0.0119(3) 0.56003(17) 0.1115(17) Uani 1 1 d . . .
H12A H 0.3382 0.0231 0.5754 0.167 Uiso 1 1 calc R . .
H12B H 0.2932 -0.0629 0.5727 0.167 Uiso 1 1 calc R . .
H12C H 0.1894 0.0029 0.5706 0.167 Uiso 1 1 calc R . .
C13 C 0.1502(5) -0.0609(2) 0.47201(19) 0.1013(14) Uani 1 1 d . . .
H13A H 0.0696 -0.0492 0.4842 0.152 Uiso 1 1 calc R . .
H13B H 0.1731 -0.1136 0.4800 0.152 Uiso 1 1 calc R . .
H13C H 0.1399 -0.0528 0.4337 0.152 Uiso 1 1 calc R . .
C14 C 0.1005(3) 0.17160(17) 0.40637(12) 0.0521(7) Uani 1 1 d . . .
C15 C -0.0205(4) 0.1150(2) 0.32607(16) 0.0761(10) Uani 1 1 d U . .
H15 H -0.0953 0.1259 0.3440 0.091 Uiso 1 1 calc R . .
C16 C -0.0187(6) 0.1707(4) 0.2824(3) 0.168(3) Uani 1 1 d U . .
H16A H 0.0006 0.2209 0.2975 0.251 Uiso 1 1 calc R . .
H16B H -0.1028 0.1715 0.2594 0.251 Uiso 1 1 calc R . .
H16C H 0.0471 0.1563 0.2616 0.251 Uiso 1 1 calc R . .
C17 C -0.0267(6) 0.0346(3) 0.3085(2) 0.141(2) Uani 1 1 d U . .
H17A H 0.0486 0.0229 0.2924 0.211 Uiso 1 1 calc R . .
H17B H -0.1047 0.0266 0.2825 0.211 Uiso 1 1 calc R . .
H17C H -0.0280 0.0018 0.3391 0.211 Uiso 1 1 calc R . .
C18 C 0.2081(2) 0.40379(15) 0.52945(10) 0.0402(6) Uani 1 1 d . . .
C19 C 0.1798(3) 0.41278(16) 0.57311(10) 0.0446(6) Uani 1 1 d . . .
C20 C 0.1406(3) 0.42716(16) 0.62464(10) 0.0454(6) Uani 1 1 d . . .
C21 C 0.0911(4) 0.49839(19) 0.63564(12) 0.0643(9) Uani 1 1 d . . .
H21 H 0.0862 0.5375 0.6102 0.077 Uiso 1 1 calc R . .
C22 C 0.0489(4) 0.5115(2) 0.68447(14) 0.0716(10) Uani 1 1 d . . .
H22 H 0.0134 0.5590 0.6909 0.086 Uiso 1 1 calc R . .
C23 C 0.0587(4) 0.4557(2) 0.72327(13) 0.0684(9) Uani 1 1 d . . .
C24 C 0.1089(5) 0.3856(2) 0.71223(14) 0.0820(12) Uani 1 1 d . . .
H24 H 0.1153 0.3469 0.7380 0.098 Uiso 1 1 calc R . .
C25 C 0.1501(4) 0.37129(19) 0.66357(13) 0.0684(9) Uani 1 1 d . . .
H25 H 0.1844 0.3235 0.6572 0.082 Uiso 1 1 calc R . .
C26 C 0.0135(6) 0.4702(3) 0.77720(18) 0.1094(17) Uani 1 1 d . . .
H26A H 0.0905 0.4730 0.8051 0.131 Uiso 1 1 calc R . .
H26B H -0.0286 0.5201 0.7754 0.131 Uiso 1 1 calc R . .
C27 C -0.0726(7) 0.4161(3) 0.7933(2) 0.148(3) Uani 1 1 d . . .
H27A H -0.1546 0.4179 0.7690 0.223 Uiso 1 1 calc R . .
H27B H -0.0866 0.4278 0.8292 0.223 Uiso 1 1 calc R . .
H27C H -0.0355 0.3657 0.7927 0.223 Uiso 1 1 calc R . .
C28 C 0.2702(2) 0.53625(15) 0.47066(10) 0.0400(6) Uani 1 1 d . . .
C29 C 0.1558(3) 0.56808(17) 0.48300(12) 0.0516(7) Uani 1 1 d . . .
H29 H 0.0769 0.5421 0.4734 0.062 Uiso 1 1 calc R . .
C30 C 0.1583(3) 0.63816(17) 0.50942(12) 0.0544(7) Uani 1 1 d . . .
H30 H 0.0804 0.6588 0.5167 0.065 Uiso 1 1 calc R . .
C31 C 0.2733(3) 0.67790(15) 0.52513(10) 0.0449(6) Uani 1 1 d . . .
C32 C 0.3873(3) 0.64637(15) 0.51210(11) 0.0452(6) Uani 1 1 d . . .
H32 H 0.4661 0.6724 0.5217 0.054 Uiso 1 1 calc R . .
C33 C 0.3856(2) 0.57705(15) 0.48509(10) 0.0418(6) Uani 1 1 d . . .
H33 H 0.4630 0.5576 0.4765 0.050 Uiso 1 1 calc R . .
C34 C 0.2782(3) 0.75176(18) 0.55699(13) 0.0602(8) Uani 1 1 d . . .
H34A H 0.3469 0.7843 0.5476 0.072 Uiso 1 1 calc R . .
H34B H 0.1958 0.7787 0.5472 0.072 Uiso 1 1 calc R . .
C35 C 0.3035(4) 0.7378(2) 0.61702(15) 0.0861(12) Uani 1 1 d . . .
H35A H 0.2333 0.7079 0.6268 0.129 Uiso 1 1 calc R . .
H35B H 0.3087 0.7861 0.6357 0.129 Uiso 1 1 calc R . .
H35C H 0.3845 0.7106 0.6268 0.129 Uiso 1 1 calc R . .
C36 C 0.5127(4) 0.5221(3) 0.35829(16) 0.0910(13) Uani 1 1 d . . .
H36A H 0.5531 0.5147 0.3952 0.136 Uiso 1 1 calc R . .
H36B H 0.5419 0.5698 0.3453 0.136 Uiso 1 1 calc R . .
H36C H 0.5364 0.4806 0.3367 0.136 Uiso 1 1 calc R . .
C37 C 0.2931(3) 0.34604(15) 0.28494(10) 0.0437(6) Uani 1 1 d . . .
C38 C 0.3602(3) 0.33581(15) 0.23760(10) 0.0439(6) Uani 1 1 d . . .
C39 C 0.4915(3) 0.33850(16) 0.24417(11) 0.0486(7) Uani 1 1 d . . .
H39 H 0.5323 0.3443 0.2799 0.058 Uiso 1 1 calc R . .
C40 C 0.5825(3) 0.33399(16) 0.20541(12) 0.0525(7) Uani 1 1 d . . .
C41 C 0.7149(3) 0.3330(2) 0.22593(14) 0.0666(9) Uani 1 1 d . . .
H41 H 0.7423 0.3341 0.2631 0.080 Uiso 1 1 calc R . .
C42 C 0.8079(4) 0.3304(2) 0.19221(17) 0.0791(11) Uani 1 1 d . . .
H42 H 0.8966 0.3289 0.2067 0.095 Uiso 1 1 calc R . .
C43 C 0.7683(4) 0.3299(2) 0.13759(17) 0.0792(11) Uani 1 1 d . . .
H43 H 0.8302 0.3280 0.1148 0.095 Uiso 1 1 calc R . .
C44 C 0.6390(4) 0.3323(2) 0.11625(15) 0.0768(11) Uani 1 1 d . . .
H44 H 0.6134 0.3330 0.0789 0.092 Uiso 1 1 calc R . .
C45 C 0.5452(4) 0.33359(19) 0.14918(12) 0.0623(8) Uani 1 1 d . . .
H45 H 0.4569 0.3342 0.1340 0.075 Uiso 1 1 calc R . .
C46 C 0.2698(3) 0.32387(17) 0.18561(10) 0.0485(7) Uani 1 1 d . . .
C47 C 0.2005(3) 0.3841(2) 0.15979(12) 0.0627(8) Uani 1 1 d . . .
H47 H 0.2084 0.4328 0.1752 0.075 Uiso 1 1 calc R . .
C48 C 0.1183(4) 0.3727(3) 0.11053(15) 0.0834(12) Uani 1 1 d . . .
H48 H 0.0714 0.4136 0.0930 0.100 Uiso 1 1 calc R . .
C49 C 0.1068(4) 0.3012(3) 0.08804(15) 0.0932(14) Uani 1 1 d . . .
H49 H 0.0531 0.2937 0.0549 0.112 Uiso 1 1 calc R . .
C50 C 0.1730(6) 0.2413(3) 0.11357(17) 0.1065(17) Uani 1 1 d . . .
H50 H 0.1633 0.1927 0.0981 0.128 Uiso 1 1 calc R . .
C51 C 0.2552(5) 0.2514(2) 0.16271(14) 0.0842(12) Uani 1 1 d . . .
H51 H 0.3002 0.2098 0.1801 0.101 Uiso 1 1 calc R . .
O1 O 0.4063(3) 0.08941(19) 0.45357(17) 0.1233(13) Uani 1 1 d . . .
O2 O 0.2192(2) 0.06914(13) 0.48199(11) 0.0759(7) Uani 1 1 d . . .
O3 O 0.0048(2) 0.2008(2) 0.41723(13) 0.1060(11) Uani 1 1 d . . .
O4 O 0.1007(2) 0.12486(13) 0.36495(9) 0.0652(6) Uani 1 1 d U . .
O5 O 0.1771(2) 0.34283(15) 0.28362(8) 0.0648(6) Uani 1 1 d . . .
O6 O 0.37863(18) 0.35907(12) 0.33126(7) 0.0489(5) Uani 1 1 d . . .
S1 S 0.33718(9) 0.52434(5) 0.35384(3) 0.0612(3) 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
C1 C10 1.514(4) . ?
C1 C14 1.520(4) . ?
C1 C9 1.554(4) . ?
C1 C2 1.559(4) . ?
C2 C3 1.503(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.389(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.417(3) . ?
C4 C18 1.439(3) . ?
C5 C6 1.407(3) . ?
C5 C28 1.492(4) . ?
C6 C7 1.390(4) . ?
C6 S1 1.773(3) . ?
C7 C8 1.373(4) . ?
C7 O6 1.405(3) . ?
C8 C9 1.500(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.187(4) . ?
C10 O2 1.312(4) . ?
C11 O2 1.479(4) . ?
C11 C12 1.487(5) . ?
C11 C13 1.496(6) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O3 1.186(4) . ?
C14 O4 1.321(3) . ?
C15 O4 1.465(4) . ?
C15 C17 1.466(6) . ?
C15 C16 1.468(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.193(3) . ?
C19 C20 1.443(3) . ?
C20 C25 1.371(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(5) . ?
C23 C26 1.528(4) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.404(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.385(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.388(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(4) . ?
C31 C34 1.511(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.506(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 S1 1.804(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O5 1.199(3) . ?
C37 O6 1.357(3) . ?
C37 C38 1.487(3) . ?
C38 C39 1.345(4) . ?
C38 C46 1.487(4) . ?
C39 C40 1.467(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(5) . ?
C40 C45 1.400(4) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.357(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.371(4) . ?
C46 C51 1.385(4) . ?
C47 C48 1.393(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.363(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.350(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.388(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C14 109.9(2) . . ?
C10 C1 C9 112.3(2) . . ?
C14 C1 C9 108.1(2) . . ?
C10 C1 C2 111.9(2) . . ?
C14 C1 C2 110.0(2) . . ?
C9 C1 C2 104.4(2) . . ?
C3 C2 C1 103.6(2) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C8 C3 C4 120.7(2) . . ?
C8 C3 C2 110.6(2) . . ?
C4 C3 C2 128.6(2) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 C18 119.7(2) . . ?
C5 C4 C18 120.8(2) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C28 121.9(2) . . ?
C4 C5 C28 118.7(2) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 S1 119.51(18) . . ?
C5 C6 S1 121.3(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 O6 118.5(2) . . ?
C6 C7 O6 119.4(2) . . ?
C7 C8 C3 119.5(2) . . ?
C7 C8 C9 129.2(2) . . ?
C3 C8 C9 111.2(2) . . ?
C8 C9 C1 103.2(2) . . ?
C8 C9 H9A 111.1 . . ?
C1 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C1 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
O1 C10 O2 123.9(3) . . ?
O1 C10 C1 124.3(3) . . ?
O2 C10 C1 111.8(2) . . ?
O2 C11 C12 108.0(3) . . ?
O2 C11 C13 106.0(3) . . ?
C12 C11 C13 113.7(4) . . ?
O2 C11 H11 109.7 . . ?
C12 C11 H11 109.7 . . ?
C13 C11 H11 109.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 123.9(3) . . ?
O3 C14 C1 124.9(3) . . ?
O4 C14 C1 111.2(2) . . ?
O4 C15 C17 107.6(3) . . ?
O4 C15 C16 107.7(3) . . ?
C17 C15 C16 114.3(5) . . ?
O4 C15 H15 109.1 . . ?
C17 C15 H15 109.1 . . ?
C16 C15 H15 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C4 179.1(3) . . ?
C18 C19 C20 176.7(3) . . ?
C25 C20 C21 118.5(2) . . ?
C25 C20 C19 121.3(3) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C26 121.1(3) . . ?
C24 C23 C26 120.7(3) . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C23 116.7(4) . . ?
C27 C26 H26A 108.1 . . ?
C23 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C23 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.9(2) . . ?
C33 C28 C5 120.1(2) . . ?
C29 C28 C5 121.9(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 117.6(3) . . ?
C30 C31 C34 121.9(3) . . ?
C32 C31 C34 120.5(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C35 C34 C31 112.2(3) . . ?
C35 C34 H34A 109.2 . . ?
C31 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C31 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C36 H36A 109.5 . . ?
S1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 O6 122.6(2) . . ?
O5 C37 C38 125.1(2) . . ?
O6 C37 C38 112.3(2) . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 C46 125.9(2) . . ?
C37 C38 C46 114.1(2) . . ?
C38 C39 C40 131.9(3) . . ?
C38 C39 H39 114.1 . . ?
C40 C39 H39 114.1 . . ?
C41 C40 C45 117.6(3) . . ?
C41 C40 C39 117.5(3) . . ?
C45 C40 C39 124.8(3) . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 C38 120.7(3) . . ?
C51 C46 C38 120.0(3) . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.7(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 119.5(4) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C10 O2 C11 119.3(3) . . ?
C14 O4 C15 118.8(3) . . ?
C37 O6 C7 117.1(2) . . ?
C6 S1 C36 101.28(16) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_test_0m
_database_code_depnum_ccdc_archive 'CCDC 1571270'
loop_
_audit_author_name
_audit_author_address
Hu
;Anhui Normal University
China
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 O6 S'
_chemical_formula_weight         678.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7538(8)
_cell_length_b                   13.1954(12)
_cell_length_c                   15.8937(15)
_cell_angle_alpha                89.2920(10)
_cell_angle_beta                 86.7330(10)
_cell_angle_gamma                78.8110(10)
_cell_volume                     1798.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8006
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20928
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.15
_reflns_number_total             7921
_reflns_number_gt                5527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.7117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7921
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85071(7) 0.57683(4) 0.58573(4) 0.06578(18) Uani 1 1 d . . .
O6 O 0.64893(14) 0.64341(9) 0.73985(8) 0.0483(3) Uani 1 1 d . . .
O4 O 0.77185(16) 1.03366(13) 0.80235(10) 0.0672(4) Uani 1 1 d . . .
O2 O 0.42015(18) 1.13157(11) 0.86611(10) 0.0688(4) Uani 1 1 d . . .
O1 O 0.26702(18) 1.01909(14) 0.85358(13) 0.0850(5) Uani 1 1 d . . .
O5 O 0.8714(2) 0.63322(15) 0.80358(12) 0.0926(6) Uani 1 1 d . . .
C8 C 0.70132(19) 0.89101(13) 0.58196(11) 0.0388(4) Uani 1 1 d . . .
C7 C 0.62525(19) 0.90685(13) 0.66144(11) 0.0389(4) Uani 1 1 d . . .
C31 C 0.5607(2) 0.48155(13) 0.81287(11) 0.0417(4) Uani 1 1 d . . .
C9 C 0.7715(2) 0.78929(13) 0.55697(11) 0.0403(4) Uani 1 1 d . . .
C16 C 0.7612(2) 1.12130(14) 0.41930(11) 0.0435(4) Uani 1 1 d . . .
C11 C 0.6790(2) 0.72572(13) 0.68946(12) 0.0427(4) Uani 1 1 d . . .
C15 C 0.7306(2) 1.04462(14) 0.47966(11) 0.0440(4) Uani 1 1 d . . .
C14 C 0.7146(2) 0.97651(13) 0.52728(11) 0.0415(4) Uani 1 1 d . . .
C12 C 0.6132(2) 0.82440(13) 0.71477(11) 0.0410(4) Uani 1 1 d . . .
C10 C 0.7603(2) 0.70600(13) 0.61137(12) 0.0431(4) Uani 1 1 d . . .
C5 C 0.5313(2) 0.97598(14) 0.79689(11) 0.0430(4) Uani 1 1 d . . .
C22 C 0.8565(2) 0.77379(13) 0.47312(11) 0.0442(4) Uani 1 1 d . . .
O3 O 0.7006(2) 0.94573(18) 0.91039(12) 0.1071(7) Uani 1 1 d . . .
C6 C 0.5429(2) 1.00628(13) 0.70220(11) 0.0437(4) Uani 1 1 d . . .
H6A H 0.4403 1.0291 0.6807 0.052 Uiso 1 1 calc R . .
H6B H 0.6029 1.0604 0.6933 0.052 Uiso 1 1 calc R . .
C30 C 0.7106(2) 0.50809(14) 0.83517(11) 0.0450(4) Uani 1 1 d . . .
C2 C 0.3907(2) 1.04207(15) 0.84267(12) 0.0476(4) Uani 1 1 d . . .
C38 C 0.8072(2) 0.36574(15) 0.94123(12) 0.0493(5) Uani 1 1 d . . .
C29 C 0.7570(2) 0.59980(15) 0.79343(13) 0.0527(5) Uani 1 1 d . . .
C17 C 0.6630(2) 1.21689(15) 0.41453(13) 0.0522(5) Uani 1 1 d . . .
H17 H 0.5734 1.2321 0.4500 0.063 Uiso 1 1 calc R . .
C3 C 0.6769(2) 0.98316(15) 0.84333(13) 0.0519(5) Uani 1 1 d . . .
C13 C 0.5184(2) 0.86071(14) 0.79388(12) 0.0490(5) Uani 1 1 d . . .
H13A H 0.5618 0.8234 0.8427 0.059 Uiso 1 1 calc R . .
H13B H 0.4109 0.8531 0.7906 0.059 Uiso 1 1 calc R . .
C37 C 0.8110(2) 0.45723(15) 0.88874(13) 0.0532(5) Uani 1 1 d . . .
H37 H 0.8998 0.4852 0.8935 0.064 Uiso 1 1 calc R . .
C21 C 0.8947(3) 1.10015(16) 0.36546(13) 0.0571(5) Uani 1 1 d . . .
H21 H 0.9609 1.0360 0.3673 0.069 Uiso 1 1 calc R . .
C43 C 0.9261(3) 0.33770(17) 0.99618(13) 0.0589(5) Uani 1 1 d . . .
H43 H 1.0055 0.3754 0.9963 0.071 Uiso 1 1 calc R . .
C18 C 0.6981(3) 1.28977(17) 0.35695(16) 0.0657(6) Uani 1 1 d . . .
H18 H 0.6312 1.3535 0.3534 0.079 Uiso 1 1 calc R . .
C23 C 0.7782(3) 0.79342(17) 0.40027(13) 0.0643(6) Uani 1 1 d . . .
H23 H 0.6702 0.8138 0.4034 0.077 Uiso 1 1 calc R . .
C39 C 0.6924(3) 0.30615(17) 0.94192(14) 0.0637(6) Uani 1 1 d . . .
H39 H 0.6118 0.3224 0.9054 0.076 Uiso 1 1 calc R . .
C27 C 1.0172(3) 0.74358(18) 0.46724(14) 0.0631(6) Uani 1 1 d . . .
H27 H 1.0715 0.7294 0.5160 0.076 Uiso 1 1 calc R . .
C19 C 0.8310(3) 1.2683(2) 0.30506(15) 0.0696(7) Uani 1 1 d . . .
H19 H 0.8546 1.3177 0.2668 0.084 Uiso 1 1 calc R . .
C20 C 0.9287(3) 1.1744(2) 0.30956(14) 0.0677(6) Uani 1 1 d . . .
H20 H 1.0190 1.1604 0.2745 0.081 Uiso 1 1 calc R . .
C42 C 0.9292(3) 0.25529(19) 1.05052(15) 0.0698(6) Uani 1 1 d . . .
H42 H 1.0095 0.2381 1.0871 0.084 Uiso 1 1 calc R . .
C32 C 0.4229(3) 0.51975(18) 0.85634(17) 0.0725(7) Uani 1 1 d . . .
H32 H 0.4224 0.5617 0.9030 0.087 Uiso 1 1 calc R . .
C40 C 0.6966(3) 0.22341(17) 0.99596(15) 0.0699(6) Uani 1 1 d . . .
H40 H 0.6194 0.1840 0.9954 0.084 Uiso 1 1 calc R . .
C41 C 0.8137(3) 0.19881(18) 1.05055(15) 0.0712(7) Uani 1 1 d . . .
H41 H 0.8148 0.1437 1.0877 0.085 Uiso 1 1 calc R . .
C1 C 0.2946(3) 1.19967(19) 0.91238(16) 0.0754(7) Uani 1 1 d . . .
H1A H 0.2026 1.2101 0.8808 0.113 Uiso 1 1 calc R . .
H1B H 0.3243 1.2649 0.9212 0.113 Uiso 1 1 calc R . .
H1C H 0.2737 1.1691 0.9659 0.113 Uiso 1 1 calc R . .
C36 C 0.5555(3) 0.4216(2) 0.74441(16) 0.0790(7) Uani 1 1 d . . .
H36 H 0.6468 0.3957 0.7125 0.095 Uiso 1 1 calc R . .
C24 C 0.8582(4) 0.7832(2) 0.32255(15) 0.0915(10) Uani 1 1 d . . .
H24 H 0.8042 0.7962 0.2736 0.110 Uiso 1 1 calc R . .
C4 C 0.9150(3) 1.0400(2) 0.84246(19) 0.0869(8) Uani 1 1 d . . .
H4A H 0.9024 1.1051 0.8710 0.130 Uiso 1 1 calc R . .
H4B H 0.9994 1.0345 0.8004 0.130 Uiso 1 1 calc R . .
H4C H 0.9376 0.9847 0.8824 0.130 Uiso 1 1 calc R . .
C34 C 0.2810(4) 0.4370(2) 0.7662(2) 0.0923(9) Uani 1 1 d . . .
H34 H 0.1872 0.4215 0.7509 0.111 Uiso 1 1 calc R . .
C33 C 0.2847(3) 0.4971(2) 0.8322(2) 0.0929(9) Uani 1 1 d . . .
H33 H 0.1923 0.5243 0.8627 0.111 Uiso 1 1 calc R . .
C25 C 1.0171(5) 0.7538(2) 0.31760(18) 0.0998(11) Uani 1 1 d . . .
H25 H 1.0712 0.7470 0.2652 0.120 Uiso 1 1 calc R . .
C26 C 1.0971(4) 0.7344(2) 0.38984(18) 0.0896(8) Uani 1 1 d . . .
H26 H 1.2053 0.7150 0.3864 0.107 Uiso 1 1 calc R . .
C35 C 0.4150(4) 0.3990(3) 0.7219(2) 0.1049(10) Uani 1 1 d . . .
H35 H 0.4135 0.3569 0.6756 0.126 Uiso 1 1 calc R . .
C28 C 0.7218(4) 0.5425(2) 0.5156(3) 0.1255(14) Uani 1 1 d . . .
H28A H 0.6233 0.5414 0.5450 0.188 Uiso 1 1 calc R . .
H28B H 0.7644 0.4753 0.4928 0.188 Uiso 1 1 calc R . .
H28C H 0.7072 0.5921 0.4707 0.188 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C28 1.753(3) . ?
S1 C10 1.7762(18) . ?
O6 C29 1.349(2) . ?
O6 C11 1.398(2) . ?
O4 C3 1.305(2) . ?
O4 C4 1.455(3) . ?
O2 C2 1.319(2) . ?
O2 C1 1.448(3) . ?
O1 C2 1.183(2) . ?
O5 C29 1.190(2) . ?
C8 C7 1.393(2) . ?
C8 C9 1.415(2) . ?
C8 C14 1.434(2) . ?
C7 C12 1.387(2) . ?
C7 C6 1.504(2) . ?
C31 C36 1.361(3) . ?
C31 C32 1.366(3) . ?
C31 C30 1.484(3) . ?
C9 C10 1.405(2) . ?
C9 C22 1.486(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.393(3) . ?
C16 C15 1.438(2) . ?
C11 C12 1.373(2) . ?
C11 C10 1.396(3) . ?
C15 C14 1.192(2) . ?
C12 C13 1.497(3) . ?
C5 C2 1.518(3) . ?
C5 C3 1.527(3) . ?
C5 C13 1.548(3) . ?
C5 C6 1.555(2) . ?
C22 C23 1.375(3) . ?
C22 C27 1.383(3) . ?
O3 C3 1.181(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C30 C37 1.338(3) . ?
C30 C29 1.487(3) . ?
C38 C43 1.389(3) . ?
C38 C39 1.390(3) . ?
C38 C37 1.464(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C37 H37 0.9300 . ?
C21 C20 1.378(3) . ?
C21 H21 0.9300 . ?
C43 C42 1.377(3) . ?
C43 H43 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C39 C40 1.377(3) . ?
C39 H39 0.9300 . ?
C27 C26 1.375(3) . ?
C27 H27 0.9300 . ?
C19 C20 1.366(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C42 C41 1.367(3) . ?
C42 H42 0.9300 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9300 . ?
C40 C41 1.369(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C36 C35 1.388(4) . ?
C36 H36 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C34 C33 1.328(4) . ?
C34 C35 1.346(4) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C28 S1 C10 101.82(12) . . ?
C29 O6 C11 118.55(14) . . ?
C3 O4 C4 116.47(18) . . ?
C2 O2 C1 116.31(18) . . ?
C7 C8 C9 119.01(15) . . ?
C7 C8 C14 120.83(16) . . ?
C9 C8 C14 120.11(16) . . ?
C12 C7 C8 121.01(16) . . ?
C12 C7 C6 109.91(15) . . ?
C8 C7 C6 129.06(15) . . ?
C36 C31 C32 117.4(2) . . ?
C36 C31 C30 120.24(19) . . ?
C32 C31 C30 122.28(18) . . ?
C10 C9 C8 119.86(16) . . ?
C10 C9 C22 121.66(16) . . ?
C8 C9 C22 118.48(15) . . ?
C17 C16 C21 118.98(17) . . ?
C17 C16 C15 121.64(17) . . ?
C21 C16 C15 119.36(17) . . ?
C12 C11 C10 121.55(15) . . ?
C12 C11 O6 118.32(16) . . ?
C10 C11 O6 119.79(16) . . ?
C14 C15 C16 175.3(2) . . ?
C15 C14 C8 177.0(2) . . ?
C11 C12 C7 119.65(16) . . ?
C11 C12 C13 129.48(16) . . ?
C7 C12 C13 110.81(15) . . ?
C11 C10 C9 118.89(16) . . ?
C11 C10 S1 118.73(13) . . ?
C9 C10 S1 122.36(14) . . ?
C2 C5 C3 108.78(16) . . ?
C2 C5 C13 112.34(15) . . ?
C3 C5 C13 107.82(15) . . ?
C2 C5 C6 111.17(14) . . ?
C3 C5 C6 113.49(15) . . ?
C13 C5 C6 103.17(15) . . ?
C23 C22 C27 118.9(2) . . ?
C23 C22 C9 120.77(18) . . ?
C27 C22 C9 120.27(17) . . ?
C7 C6 C5 102.57(13) . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C37 C30 C31 126.85(16) . . ?
C37 C30 C29 115.67(17) . . ?
C31 C30 C29 117.47(15) . . ?
O1 C2 O2 123.26(19) . . ?
O1 C2 C5 124.87(19) . . ?
O2 C2 C5 111.81(16) . . ?
C43 C38 C39 117.45(18) . . ?
C43 C38 C37 117.19(18) . . ?
C39 C38 C37 125.34(18) . . ?
O5 C29 O6 122.45(17) . . ?
O5 C29 C30 127.14(18) . . ?
O6 C29 C30 110.40(16) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C3 O4 123.4(2) . . ?
O3 C3 C5 122.49(19) . . ?
O4 C3 C5 114.12(16) . . ?
C12 C13 C5 102.22(14) . . ?
C12 C13 H13A 111.3 . . ?
C5 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
C5 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C30 C37 C38 131.96(19) . . ?
C30 C37 H37 114.0 . . ?
C38 C37 H37 114.0 . . ?
C20 C21 C16 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C42 C43 C38 121.5(2) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C31 C36 C35 120.5(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.041
