# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2021

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2093643'
loop_
_audit_author_name
_audit_author_address
'Xia Yu'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 O8 S2'
_chemical_formula_weight         748.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.33380(10)
_cell_length_b                   13.3779(2)
_cell_length_c                   16.4362(2)
_cell_angle_alpha                79.1620(10)
_cell_angle_beta                 86.8630(10)
_cell_angle_gamma                79.5770(10)
_cell_volume                     1982.01(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    25078
_cell_measurement_theta_min      2.7390
_cell_measurement_theta_max      75.1040

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47061
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0289
_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       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         75.240
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7879
_reflns_number_gt                7047
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0705P)²+0.9312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7879
_refine_ls_number_parameters     506
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.062
_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_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 0.15045(6) 1.37316(4) 1.07846(3) 0.04572(14) Uani 1 1 d . . . . .
O7 O 0.10628(16) 1.38351(10) 0.99027(8) 0.0455(3) Uani 1 1 d . . . . .
C39 C 0.0494(3) 1.2851(2) 1.14073(15) 0.0649(7) Uani 1 1 d . . . . .
H39A H -0.0526 1.3136 1.1377 0.097 Uiso 1 1 calc R U . . .
H39B H 0.0794 1.2733 1.1972 0.097 Uiso 1 1 calc R U . . .
H39C H 0.0670 1.2208 1.1209 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3222(3) 1.2892(2) 1.08721(18) 0.0699(7) Uani 1 1 d . . . . .
H40A H 0.3156 1.2278 1.0664 0.105 Uiso 1 1 calc R U . . .
H40B H 0.3490 1.2709 1.1443 0.105 Uiso 1 1 calc R U . . .
H40C H 0.3945 1.3236 1.0556 0.105 Uiso 1 1 calc R U . . .
S2A S 0.72318(6) -0.13955(5) -0.33489(4) 0.04889(16) Uani 0.9001(12) 1 d D . P
A 1
S2B S 0.6158(6) -0.1256(4) -0.3885(3) 0.04889(16) Uani 0.0999(12) 1 d D . P A 2
O8A O 0.5774(3) -0.1287(4) -0.29081(15) 0.0510(7) Uani 0.9001(12) 1 d D . P A 1
O8B O 0.552(4) -0.129(4) -0.3037(15) 0.0510(7) Uani 0.0999(12) 1 d D . P A 2
C41A C 0.7329(3) -0.02428(19) -0.4020(2) 0.0646(8) Uani 0.9001(12) 1 d D . P A
1
H41A H 0.6486 -0.0052 -0.4362 0.097 Uiso 0.9001(12) 1 calc R U P A 1
H41B H 0.8192 -0.0327 -0.4364 0.097 Uiso 0.9001(12) 1 calc R U P A 1
H41C H 0.7364 0.0289 -0.3706 0.097 Uiso 0.9001(12) 1 calc R U P A 1
C41B C 0.682(3) -0.0217(17) -0.4441(19) 0.0646(8) Uani 0.0999(12) 1 d D . P A 2
H41D H 0.6428 0.0390 -0.4216 0.097 Uiso 0.0999(12) 1 calc R U P A 2
H41E H 0.6550 -0.0116 -0.5009 0.097 Uiso 0.0999(12) 1 calc R U P A 2
H41F H 0.7866 -0.0342 -0.4410 0.097 Uiso 0.0999(12) 1 calc R U P A 2
C42A C 0.7130(5) -0.2185(3) -0.4084(3) 0.0990(15) Uani 0.9001(12) 1 d D U P A 1
H42A H 0.7109 -0.2879 -0.3803 0.149 Uiso 0.9001(12) 1 calc R U P A 1
H42B H 0.7966 -0.2177 -0.4451 0.149 Uiso 0.9001(12) 1 calc R U P A 1
H42C H 0.6260 -0.1926 -0.4397 0.149 Uiso 0.9001(12) 1 calc R U P A 1
C42B C 0.773(3) -0.2164(19) -0.368(2) 0.0990(15) Uani 0.0999(12) 1 d D . P A 2
H42D H 0.8031 -0.2178 -0.3125 0.149 Uiso 0.0999(12) 1 calc R U P A 2
H42E H 0.8483 -0.1984 -0.4067 0.149 Uiso 0.0999(12) 1 calc R U P A 2
H42F H 0.7536 -0.2832 -0.3721 0.149 Uiso 0.0999(12) 1 calc R U P A 2
O1 O 0.10609(14) 0.87579(10) 0.60061(8) 0.0394(3) Uani 1 1 d . . . . .
O2A O 0.1385(3) 1.25858(18) 0.88445(14) 0.0575(6) Uani 0.788(2) 1 d D . P B 1
H2A H 0.1295 1.2903 0.9231 0.086 Uiso 0.788(2) 1 calc R U P B 1
O2B O 0.1416(13) 1.2159(9) 0.9064(6) 0.0575(6) Uani 0.212(2) 1 d D . P B 2
H2B H 0.2218 1.2318 0.8940 0.086 Uiso 0.212(2) 1 calc R U P B 2
O3A O 0.1423(3) 1.12447(17) 0.98587(15) 0.0633(7) Uani 0.788(2) 1 d D . P B 1
O3B O 0.1545(12) 1.1193(6) 1.0287(5) 0.0633(7) Uani 0.212(2) 1 d D . P B 2
O4 O 0.66660(13) 0.34796(9) 0.10494(7) 0.0339(3) Uani 1 1 d . . . . .
O5 O 0.54248(17) -0.03577(12) -0.15995(10) 0.0540(4) Uani 1 1 d . . . . .
H5 H 0.5579 -0.0655 -0.1997 0.081 Uiso 1 1 calc R U . . .
O6 O 0.74280(16) 0.02618(12) -0.20845(10) 0.0516(4) Uani 1 1 d . . . . .
C1 C 0.30065(17) 0.61662(12) 0.36603(9) 0.0273(3) Uani 1 1 d . . . . .
C2 C 0.18765(16) 0.56089(12) 0.34369(10) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.12501(19) 0.49353(13) 0.40490(11) 0.0342(4) Uani 1 1 d . . . . .
H3 H 0.1561 0.4821 0.4592 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0169(2) 0.44350(15) 0.38566(13) 0.0418(4) Uani 1 1 d . . . . .
H4 H -0.0224 0.3977 0.4268 0.050 Uiso 1 1 calc R U . . .
C5 C -0.0324(2) 0.46146(15) 0.30563(13) 0.0439(4) Uani 1 1 d . . . . .
H5A H -0.1053 0.4283 0.2928 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0271(2) 0.52885(17) 0.24478(13) 0.0458(4) Uani 1 1 d . . . . .
H6 H -0.0063 0.5414 0.1909 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1366(2) 0.57797(15) 0.26372(11) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.1763 0.6230 0.2222 0.047 Uiso 1 1 calc R U . . .
C8 C 0.25181(16) 0.68209(12) 0.43011(9) 0.0265(3) Uani 1 1 d . . . . .
C9 C 0.32109(17) 0.66591(13) 0.50529(10) 0.0307(3) Uani 1 1 d . . . . .
H9 H 0.4001 0.6124 0.5165 0.037 Uiso 1 1 calc R U . . .
C10 C 0.27518(18) 0.72786(13) 0.56418(10) 0.0323(3) Uani 1 1 d . . . . .
H10 H 0.3224 0.7150 0.6144 0.039 Uiso 1 1 calc R U . . .
C11 C 0.15881(17) 0.80887(13) 0.54776(10) 0.0305(3) Uani 1 1 d . . . . .
C12 C 0.08728(17) 0.82588(13) 0.47288(11) 0.0324(3) Uani 1 1 d . . . . .
H12 H 0.0089 0.8799 0.4615 0.039 Uiso 1 1 calc R U . . .
C13 C 0.13258(17) 0.76264(13) 0.41554(10) 0.0312(3) Uani 1 1 d . . . . .
H13 H 0.0828 0.7739 0.3663 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1782(2) 0.85910(14) 0.67840(11) 0.0373(4) Uani 1 1 d . . . . .
H14A H 0.2804 0.8639 0.6684 0.045 Uiso 1 1 calc R U . . .
H14B H 0.1722 0.7904 0.7089 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1079(2) 0.93864(15) 0.72872(12) 0.0425(4) Uani 1 1 d D . . . .
H15A H 0.0059 0.9341 0.7395 0.051 Uiso 0.788(2) 1 calc R U P B 1
H15B H 0.1147 1.0076 0.6991 0.051 Uiso 0.788(2) 1 calc R U P B 1
H15C H 0.0975 1.0053 0.6920 0.051 Uiso 0.212(2) 1 calc R U P B 2
H15D H 0.0102 0.9253 0.7433 0.051 Uiso 0.212(2) 1 calc R U P B 2
C16A C 0.1909(4) 0.9154(2) 0.81128(19) 0.0420(6) Uani 0.788(2) 1 d D . P B 1
H16A H 0.1879 0.8445 0.8374 0.050 Uiso 0.788(2) 1 calc R U P B 1
H16B H 0.2922 0.9207 0.7985 0.050 Uiso 0.788(2) 1 calc R U P B 1
C16B C 0.1724(17) 0.9506(9) 0.8048(8) 0.0420(6) Uani 0.212(2) 1 d D . P B 2
H16C H 0.1550 0.8945 0.8489 0.050 Uiso 0.212(2) 1 calc R U P B 2
H16D H 0.2769 0.9453 0.7963 0.050 Uiso 0.212(2) 1 calc R U P B 2
C17A C 0.1328(3) 0.98640(18) 0.87461(14) 0.0404(5) Uani 0.788(2) 1 d . . P B 1
H17A H 0.0302 0.9839 0.8859 0.048 Uiso 0.788(2) 1 calc R U P B 1
H17B H 0.1839 0.9599 0.9261 0.048 Uiso 0.788(2) 1 calc R U P B 1
C17B C 0.1139(11) 1.0489(7) 0.8307(5) 0.0404(5) Uani 0.212(2) 1 d D . P B 2
H17C H 0.0083 1.0602 0.8341 0.048 Uiso 0.212(2) 1 calc R U P B 2
H17D H 0.1449 1.1062 0.7929 0.048 Uiso 0.212(2) 1 calc R U P B 2
C18A C 0.1506(3) 1.09725(19) 0.84519(15) 0.0434(5) Uani 0.788(2) 1 d . . P B 1
H18A H 0.0750 1.1305 0.8059 0.052 Uiso 0.788(2) 1 calc R U P B 1
H18B H 0.2438 1.0984 0.8161 0.052 Uiso 0.788(2) 1 calc R U P B 1
C18B C 0.1780(11) 1.0358(7) 0.9153(5) 0.0434(5) Uani 0.212(2) 1 d D . P B 2
H18C H 0.1375 0.9815 0.9516 0.052 Uiso 0.212(2) 1 calc R U P B 2
H18D H 0.2819 1.0115 0.9102 0.052 Uiso 0.212(2) 1 calc R U P B 2
C19A C 0.1434(3) 1.1591(2) 0.91368(18) 0.0370(5) Uani 0.788(2) 1 d D . P B 1
C19B C 0.1574(15) 1.1267(10) 0.9569(10) 0.0370(5) Uani 0.212(2) 1 d D . P B 2
C20 C 0.43568(17) 0.61153(12) 0.33111(9) 0.0271(3) Uani 1 1 d . . . . .
C21 C 0.53738(16) 0.67928(12) 0.34854(9) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.67651(18) 0.63536(13) 0.37689(11) 0.0340(4) Uani 1 1 d . . . . .
H22 H 0.7042 0.5639 0.3870 0.041 Uiso 1 1 calc R U . . .
C23 C 0.77420(19) 0.69684(15) 0.39014(12) 0.0410(4) Uani 1 1 d . . . . .
H23 H 0.8665 0.6667 0.4097 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7342(2) 0.80335(15) 0.37418(12) 0.0415(4) Uani 1 1 d . . . . .
H24 H 0.7997 0.8447 0.3830 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5973(2) 0.84822(13) 0.34519(12) 0.0383(4) Uani 1 1 d . . . . .
H25 H 0.5709 0.9198 0.3341 0.046 Uiso 1 1 calc R U . . .
C26 C 0.49854(18) 0.78619(12) 0.33255(11) 0.0322(3) Uani 1 1 d . . . . .
H26 H 0.4061 0.8166 0.3133 0.039 Uiso 1 1 calc R U . . .
C27 C 0.49564(16) 0.54211(12) 0.27156(9) 0.0273(3) Uani 1 1 d . . . . .
C28 C 0.47749(17) 0.43904(12) 0.28287(10) 0.0300(3) Uani 1 1 d . . . . .
H28 H 0.4247 0.4122 0.3289 0.036 Uiso 1 1 calc R U . . .
C29 C 0.53614(18) 0.37577(12) 0.22723(10) 0.0312(3) Uani 1 1 d . . . . .
H29 H 0.5235 0.3071 0.2365 0.037 Uiso 1 1 calc R U . . .
C30 C 0.61409(17) 0.41509(12) 0.15731(10) 0.0285(3) Uani 1 1 d . . . . .
C31 C 0.63685(18) 0.51686(13) 0.14570(10) 0.0318(3) Uani 1 1 d . . . . .
H31 H 0.6904 0.5435 0.0999 0.038 Uiso 1 1 calc R U . . .
C32 C 0.57904(18) 0.57837(12) 0.20292(10) 0.0314(3) Uani 1 1 d . . . . .
H32 H 0.5964 0.6458 0.1953 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7197(2) 0.39053(14) 0.02449(11) 0.0365(4) Uani 1 1 d . . . . .
H33A H 0.7987 0.4268 0.0302 0.044 Uiso 1 1 calc R U . . .
H33B H 0.6423 0.4393 -0.0057 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7732(2) 0.30308(14) -0.02200(11) 0.0382(4) Uani 1 1 d . . . . .
H34A H 0.8531 0.2568 0.0081 0.046 Uiso 1 1 calc R U . . .
H34B H 0.8114 0.3316 -0.0758 0.046 Uiso 1 1 calc R U . . .
C35 C 0.65858(19) 0.24064(14) -0.03490(11) 0.0367(4) Uani 1 1 d . . . . .
H35A H 0.5720 0.2876 -0.0569 0.044 Uiso 1 1 calc R U . . .
H35B H 0.6322 0.2022 0.0182 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7104(2) 0.16534(14) -0.09389(11) 0.0390(4) Uani 1 1 d . . . . .
H36A H 0.7254 0.2041 -0.1489 0.047 Uiso 1 1 calc R U . . .
H36B H 0.8031 0.1237 -0.0755 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6022(2) 0.09510(16) -0.09809(13) 0.0449(4) Uani 1 1 d . . . . .
H37A H 0.5941 0.0526 -0.0439 0.054 Uiso 1 1 calc R U . . .
H37B H 0.5075 0.1374 -0.1109 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6400(2) 0.02557(14) -0.16074(12) 0.0402(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O7 1.5033(15) . ?
S1 C40 1.779(3) . ?
S1 C39 1.780(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S2A O8A 1.502(3) . ?
S2A C41A 1.733(3) . ?
S2A C42A 1.764(3) . ?
S2B O8B 1.481(19) . ?
S2B C41B 1.710(16) . ?
S2B C42B 1.729(19) . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
O1 C11 1.3727(19) . ?
O1 C14 1.439(2) . ?
O2A C19A 1.321(3) . ?
O2A H2A 0.8200 . ?
O2B C19B 1.307(14) . ?
O2B H2B 0.8200 . ?
O3A C19A 1.190(3) . ?
O3B C19B 1.166(13) . ?
O4 C30 1.3686(19) . ?
O4 C33 1.437(2) . ?
O5 C38 1.329(2) . ?
O5 H5 0.8200 . ?
O6 C38 1.206(2) . ?
C1 C20 1.352(2) . ?
C1 C2 1.494(2) . ?
C1 C8 1.495(2) . ?
C2 C7 1.387(2) . ?
C2 C3 1.397(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.389(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.505(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16B 1.464(9) . ?
C15 C16A 1.552(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16A C17A 1.550(3) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16B C17B 1.462(12) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17A C18A 1.507(3) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B C18B 1.510(11) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18A C19A 1.509(3) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18B C19B 1.482(13) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C20 C27 1.492(2) . ?
C20 C21 1.498(2) . ?
C21 C26 1.388(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.396(2) . ?
C27 C28 1.396(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(2) . ?
C31 C32 1.388(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.511(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.518(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.526(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.511(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.500(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 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
O7 S1 C40 105.65(11) . . ?
O7 S1 C39 107.26(10) . . ?
C40 S1 C39 96.46(14) . . ?
S1 C39 H39A 109.5 . . ?
S1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8A S2A C41A 108.1(2) . . ?
O8A S2A C42A 106.05(17) . . ?
C41A S2A C42A 99.02(17) . . ?
O8B S2B C41B 124(2) . . ?
O8B S2B C42B 100(2) . . ?
C41B S2B C42B 102.2(15) . . ?
S2A C41A H41A 109.5 . . ?
S2A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
S2A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S2B C41B H41D 109.5 . . ?
S2B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
S2B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
S2A C42A H42A 109.5 . . ?
S2A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
S2A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
S2B C42B H42D 109.5 . . ?
S2B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
S2B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C11 O1 C14 116.61(13) . . ?
C19A O2A H2A 109.5 . . ?
C19B O2B H2B 109.5 . . ?
C30 O4 C33 117.63(12) . . ?
C38 O5 H5 109.5 . . ?
C20 C1 C2 124.08(14) . . ?
C20 C1 C8 121.46(14) . . ?
C2 C1 C8 114.45(13) . . ?
C7 C2 C3 118.17(15) . . ?
C7 C2 C1 121.71(14) . . ?
C3 C2 C1 120.03(14) . . ?
C4 C3 C2 120.77(16) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.18(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.67(17) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 120.21(18) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.98(17) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C13 117.71(14) . . ?
C9 C8 C1 122.15(14) . . ?
C13 C8 C1 120.14(14) . . ?
C8 C9 C10 121.58(15) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.83(15) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
O1 C11 C10 124.75(15) . . ?
O1 C11 C12 115.85(14) . . ?
C10 C11 C12 119.40(14) . . ?
C13 C12 C11 120.12(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.33(15) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O1 C14 C15 109.97(15) . . ?
O1 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O1 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16B C15 C14 121.9(5) . . ?
C14 C15 C16A 106.90(17) . . ?
C14 C15 H15A 110.3 . . ?
C16A C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C16A C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C16B C15 H15C 106.9 . . ?
C14 C15 H15C 106.9 . . ?
C16B C15 H15D 106.9 . . ?
C14 C15 H15D 106.9 . . ?
H15C C15 H15D 106.7 . . ?
C17A C16A C15 115.8(2) . . ?
C17A C16A H16A 108.3 . . ?
C15 C16A H16A 108.3 . . ?
C17A C16A H16B 108.3 . . ?
C15 C16A H16B 108.3 . . ?
H16A C16A H16B 107.4 . . ?
C17B C16B C15 113.1(8) . . ?
C17B C16B H16C 108.9 . . ?
C15 C16B H16C 108.9 . . ?
C17B C16B H16D 108.9 . . ?
C15 C16B H16D 108.9 . . ?
H16C C16B H16D 107.8 . . ?
C18A C17A C16A 113.3(2) . . ?
C18A C17A H17A 108.9 . . ?
C16A C17A H17A 108.9 . . ?
C18A C17A H17B 108.9 . . ?
C16A C17A H17B 108.9 . . ?
H17A C17A H17B 107.7 . . ?
C16B C17B C18B 103.0(8) . . ?
C16B C17B H17C 111.2 . . ?
C18B C17B H17C 111.2 . . ?
C16B C17B H17D 111.2 . . ?
C18B C17B H17D 111.2 . . ?
H17C C17B H17D 109.1 . . ?
C17A C18A C19A 114.1(2) . . ?
C17A C18A H18A 108.7 . . ?
C19A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
C19A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19B C18B C17B 118.4(10) . . ?
C19B C18B H18C 107.7 . . ?
C17B C18B H18C 107.7 . . ?
C19B C18B H18D 107.7 . . ?
C17B C18B H18D 107.7 . . ?
H18C C18B H18D 107.1 . . ?
O3A C19A O2A 122.7(3) . . ?
O3A C19A C18A 125.4(3) . . ?
O2A C19A C18A 112.0(2) . . ?
O3B C19B O2B 122.8(11) . . ?
O3B C19B C18B 122.7(14) . . ?
O2B C19B C18B 114.5(12) . . ?
C1 C20 C27 124.39(14) . . ?
C1 C20 C21 121.36(14) . . ?
C27 C20 C21 114.23(13) . . ?
C26 C21 C22 118.87(15) . . ?
C26 C21 C20 121.16(14) . . ?
C22 C21 C20 119.87(14) . . ?
C23 C22 C21 120.77(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.86(17) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.15(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.95(16) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.40(15) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 117.22(14) . . ?
C32 C27 C20 119.92(14) . . ?
C28 C27 C20 122.80(14) . . ?
C29 C28 C27 121.65(15) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.98(15) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O4 C30 C31 124.22(14) . . ?
O4 C30 C29 116.29(14) . . ?
C31 C30 C29 119.47(14) . . ?
C32 C31 C30 119.53(15) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 122.06(15) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
O4 C33 C34 108.53(14) . . ?
O4 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 C35 114.78(15) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 112.74(15) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 111.99(15) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 114.75(16) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
O6 C38 O5 123.02(17) . . ?
O6 C38 C37 125.22(17) . . ?
O5 C38 C37 111.72(16) . . ?

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
C20 C1 C2 C7 -59.8(2) . . . . ?
C8 C1 C2 C7 118.92(17) . . . . ?
C20 C1 C2 C3 123.62(18) . . . . ?
C8 C1 C2 C3 -57.7(2) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C4 178.10(15) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C1 C2 C7 C6 -177.21(17) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C20 C1 C8 C9 -61.0(2) . . . . ?
C2 C1 C8 C9 120.26(16) . . . . ?
C20 C1 C8 C13 119.12(17) . . . . ?
C2 C1 C8 C13 -59.60(19) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C1 C8 C9 C10 179.54(15) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C14 O1 C11 C10 -0.1(2) . . . . ?
C14 O1 C11 C12 179.74(15) . . . . ?
C9 C10 C11 O1 -178.83(15) . . . . ?
C9 C10 C11 C12 1.3(2) . . . . ?
O1 C11 C12 C13 179.89(15) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C11 C12 C13 C8 -1.3(2) . . . . ?
C9 C8 C13 C12 1.7(2) . . . . ?
C1 C8 C13 C12 -178.45(14) . . . . ?
C11 O1 C14 C15 179.87(14) . . . . ?
O1 C14 C15 C16B -170.4(8) . . . . ?
O1 C14 C15 C16A 179.81(18) . . . . ?
C14 C15 C16A C17A -178.0(2) . . . . ?
C14 C15 C16B C17B 163.0(8) . . . . ?
C15 C16A C17A C18A -65.8(3) . . . . ?
C15 C16B C17B C18B 171.6(10) . . . . ?
C16A C17A C18A C19A -160.5(2) . . . . ?
C16B C17B C18B C19B 172.2(11) . . . . ?
C17A C18A C19A O3A 9.1(4) . . . . ?
C17A C18A C19A O2A -170.9(2) . . . . ?
C17B C18B C19B O3B 152.1(14) . . . . ?
C17B C18B C19B O2B -27.4(16) . . . . ?
C2 C1 C20 C27 -6.1(2) . . . . ?
C8 C1 C20 C27 175.28(14) . . . . ?
C2 C1 C20 C21 172.33(14) . . . . ?
C8 C1 C20 C21 -6.3(2) . . . . ?
C1 C20 C21 C26 -57.5(2) . . . . ?
C27 C20 C21 C26 121.06(16) . . . . ?
C1 C20 C21 C22 126.10(17) . . . . ?
C27 C20 C21 C22 -55.3(2) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
C20 C21 C22 C23 177.35(16) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
C20 C21 C26 C25 -176.73(15) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C1 C20 C27 C32 139.41(17) . . . . ?
C21 C20 C27 C32 -39.1(2) . . . . ?
C1 C20 C27 C28 -43.4(2) . . . . ?
C21 C20 C27 C28 138.08(15) . . . . ?
C32 C27 C28 C29 -1.8(2) . . . . ?
C20 C27 C28 C29 -179.04(15) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C33 O4 C30 C31 -14.5(2) . . . . ?
C33 O4 C30 C29 167.09(14) . . . . ?
C28 C29 C30 O4 -179.11(14) . . . . ?
C28 C29 C30 C31 2.4(2) . . . . ?
O4 C30 C31 C32 -179.75(15) . . . . ?
C29 C30 C31 C32 -1.4(2) . . . . ?
C30 C31 C32 C27 -1.3(3) . . . . ?
C28 C27 C32 C31 2.8(2) . . . . ?
C20 C27 C32 C31 -179.84(15) . . . . ?
C30 O4 C33 C34 179.43(14) . . . . ?
O4 C33 C34 C35 59.8(2) . . . . ?
C33 C34 C35 C36 170.53(15) . . . . ?
C34 C35 C36 C37 173.20(16) . . . . ?
C35 C36 C37 C38 174.73(16) . . . . ?
C36 C37 C38 O6 -3.8(3) . . . . ?
C36 C37 C38 O5 178.53(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2A H2A O7 0.82 1.79 2.601(2) 167.7 .
O5 H5 O8A 0.82 1.84 2.657(3) 175.5 .
O5 H5 O8B 0.82 2.05 2.86(3) 168.3 .

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.044

