# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_ja
_database_code_depnum_ccdc_archive 'CCDC 2254812'
loop_
_audit_author_name
_audit_author_address
poppy
;China
China
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H144 N8 O20 S4'
_chemical_formula_weight         2290.79

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'
N N 0.0061 0.0033 '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)/c

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

_cell_length_a                   9.9541(13)
_cell_length_b                   9.6812(13)
_cell_length_c                   30.924(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.103(3)
_cell_angle_gamma                90.00
_cell_volume                     2979.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6779
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      27.62

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17616
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.62
_reflns_number_total             6779
_reflns_number_gt                4014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0769P)²+0.0000P] 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         6779
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.36481(7) 0.82674(8) 0.07615(2) 0.02053(19) Uani 1 1 d . . .
O1 O 0.19786(19) 0.9720(2) 0.24172(6) 0.0264(5) Uani 1 1 d . . .
O3 O 0.26621(19) 0.7251(2) 0.08671(7) 0.0266(5) Uani 1 1 d . . .
O2 O 0.32630(19) 0.9485(2) 0.05272(7) 0.0261(5) Uani 1 1 d . . .
N1 N 0.3672(2) 0.9642(2) 0.29497(7) 0.0160(5) Uani 1 1 d . . .
N2 N 0.4318(2) 0.8795(2) 0.12191(7) 0.0187(5) Uani 1 1 d . . .
C23 C 0.5184(3) 0.6055(3) 0.05352(9) 0.0220(7) Uani 1 1 d . . .
H23A H 0.4629 0.5522 0.0718 0.026 Uiso 1 1 calc R . .
C24 C 0.4936(3) 0.7450(3) 0.04773(9) 0.0191(6) Uani 1 1 d . . .
C2 C 0.5447(3) 0.8990(3) 0.25298(9) 0.0166(6) Uani 1 1 d . . .
C11 C 0.4460(3) 1.0560(3) 0.19415(9) 0.0179(6) Uani 1 1 d . . .
H11A H 0.3612 1.0721 0.1777 0.021 Uiso 1 1 calc R . .
H11B H 0.4593 1.1354 0.2140 0.021 Uiso 1 1 calc R . .
C27 C 0.7051(3) 0.6195(3) 0.00511(10) 0.0258(7) Uani 1 1 d . . .
C3 C 0.6762(3) 0.8571(3) 0.24584(10) 0.0203(6) Uani 1 1 d . . .
H3B H 0.7052 0.8403 0.2172 0.024 Uiso 1 1 calc R . .
C12 C 0.5598(3) 1.0543(3) 0.16274(9) 0.0185(6) Uani 1 1 d . . .
C9 C 0.3875(3) 0.7952(3) 0.19511(9) 0.0189(6) Uani 1 1 d . . .
H9A H 0.3975 0.7123 0.2136 0.023 Uiso 1 1 calc R . .
H9B H 0.2910 0.8039 0.1872 0.023 Uiso 1 1 calc R . .
C4 C 0.7644(3) 0.8400(3) 0.28050(10) 0.0248(7) Uani 1 1 d . . .
H4A H 0.8545 0.8125 0.2757 0.030 Uiso 1 1 calc R . .
C7 C 0.3136(3) 0.9564(3) 0.25226(9) 0.0177(6) Uani 1 1 d . . .
C15 C 0.8025(3) 1.1107(3) 0.14826(10) 0.0211(7) Uani 1 1 d . . .
C20 C 0.8010(3) 1.1371(3) 0.10406(10) 0.0231(7) Uani 1 1 d . . .
H20A H 0.7185 1.1620 0.0902 0.028 Uiso 1 1 calc R . .
C10 C 0.4652(3) 0.7716(3) 0.15415(9) 0.0194(6) Uani 1 1 d . . .
H10A H 0.5628 0.7737 0.1609 0.023 Uiso 1 1 calc R . .
H10B H 0.4428 0.6796 0.1421 0.023 Uiso 1 1 calc R . .
C1 C 0.5042(3) 0.9220(3) 0.29528(9) 0.0170(6) Uani 1 1 d . . .
C8 C 0.4290(3) 0.9229(3) 0.22202(9) 0.0164(6) Uani 1 1 d . . .
C22 C 0.6240(3) 0.5442(3) 0.03257(9) 0.0246(7) Uani 1 1 d . . .
H22A H 0.6417 0.4488 0.0370 0.030 Uiso 1 1 calc R . .
C16 C 0.9260(3) 1.0819(3) 0.16838(11) 0.0289(8) Uani 1 1 d . . .
H16A H 0.9307 1.0683 0.1988 0.035 Uiso 1 1 calc R . .
C25 C 0.5748(3) 0.8215(3) 0.02081(10) 0.0264(7) Uani 1 1 d . . .
H25A H 0.5585 0.9174 0.0168 0.032 Uiso 1 1 calc R . .
C14 C 0.6794(3) 1.1071(3) 0.17410(10) 0.0213(7) Uani 1 1 d . . .
H14A H 0.6859 1.1469 0.2021 0.026 Uiso 1 1 calc R . .
C26 C 0.6797(3) 0.7580(3) -0.00015(10) 0.0291(8) Uani 1 1 d . . .
H26A H 0.7351 0.8111 -0.0185 0.035 Uiso 1 1 calc R . .
C6 C 0.5910(3) 0.9035(3) 0.33042(10) 0.0198(7) Uani 1 1 d . . .
H6A H 0.5619 0.9181 0.3591 0.024 Uiso 1 1 calc R . .
C13 C 0.5306(3) 0.9931(3) 0.11902(9) 0.0207(7) Uani 1 1 d . . .
H13A H 0.4949 1.0656 0.0994 0.025 Uiso 1 1 calc R . .
H13B H 0.6149 0.9574 0.1067 0.025 Uiso 1 1 calc R . .
C18 C 1.0364(3) 1.0941(3) 0.10031(12) 0.0328(8) Uani 1 1 d . . .
H18A H 1.1160 1.0852 0.0841 0.039 Uiso 1 1 calc R . .
C5 C 0.7217(3) 0.8630(3) 0.32226(10) 0.0239(7) Uani 1 1 d . . .
H5A H 0.7832 0.8508 0.3458 0.029 Uiso 1 1 calc R . .
C19 C 0.9164(3) 1.1283(3) 0.07938(10) 0.0264(7) Uani 1 1 d . . .
C21 C 0.9081(3) 1.1553(4) 0.03126(11) 0.0397(9) Uani 1 1 d . . .
H21A H 0.8150 1.1769 0.0228 0.060 Uiso 1 1 calc R . .
H21B H 0.9377 1.0731 0.0156 0.060 Uiso 1 1 calc R . .
H21C H 0.9661 1.2336 0.0241 0.060 Uiso 1 1 calc R . .
C17 C 1.0414(3) 1.0730(3) 0.14448(12) 0.0331(8) Uani 1 1 d . . .
H17A H 1.1247 1.0522 0.1585 0.040 Uiso 1 1 calc R . .
C28 C 0.8201(3) 0.5511(4) -0.01767(13) 0.0411(9) Uani 1 1 d . . .
H28A H 0.8224 0.4526 -0.0104 0.062 Uiso 1 1 calc R . .
H28B H 0.9049 0.5944 -0.0084 0.062 Uiso 1 1 calc R . .
H28C H 0.8078 0.5619 -0.0490 0.062 Uiso 1 1 calc R . .
O5 O 0.18931(18) 1.0735(2) 0.32183(6) 0.0216(5) Uani 1 1 d . . .
O4 O 0.33625(19) 0.9686(2) 0.36792(6) 0.0251(5) Uani 1 1 d . . .
C31 C 0.0906(3) 1.1155(3) 0.35504(9) 0.0204(7) Uani 1 1 d . . .
C30 C 0.2966(3) 0.9998(3) 0.33242(9) 0.0187(6) Uani 1 1 d . . .
C36 C 0.0458(3) 0.9910(3) 0.38081(11) 0.0320(8) Uani 1 1 d . . .
H36A H 0.0062 0.9222 0.3612 0.048 Uiso 1 1 calc R . .
H36B H -0.0212 1.0198 0.4018 0.048 Uiso 1 1 calc R . .
H36C H 0.1234 0.9508 0.3962 0.048 Uiso 1 1 calc R . .
C34 C 0.1533(3) 1.2267(3) 0.38320(10) 0.0287(7) Uani 1 1 d . . .
H34A H 0.2259 1.1867 0.4010 0.043 Uiso 1 1 calc R . .
H34B H 0.0849 1.2659 0.4020 0.043 Uiso 1 1 calc R . .
H34C H 0.1897 1.2997 0.3648 0.043 Uiso 1 1 calc R . .
C35 C -0.0232(3) 1.1721(3) 0.32720(10) 0.0298(8) Uani 1 1 d . . .
H35A H -0.0618 1.0976 0.3095 0.045 Uiso 1 1 calc R . .
H35B H 0.0110 1.2449 0.3084 0.045 Uiso 1 1 calc R . .
H35C H -0.0927 1.2104 0.3458 0.045 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 O2 1.432(2) . ?
S1 O3 1.432(2) . ?
S1 N2 1.635(2) . ?
S1 C24 1.757(3) . ?
O1 C7 1.200(3) . ?
N1 C30 1.409(4) . ?
N1 C7 1.417(3) . ?
N1 C1 1.424(3) . ?
N2 C13 1.479(3) . ?
N2 C10 1.478(3) . ?
C23 C22 1.380(4) . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(4) . ?
C2 C3 1.392(4) . ?
C2 C1 1.394(4) . ?
C2 C8 1.502(4) . ?
C11 C12 1.506(4) . ?
C11 C8 1.561(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C27 C26 1.374(4) . ?
C27 C22 1.389(4) . ?
C27 C28 1.509(4) . ?
C3 C4 1.382(4) . ?
C3 H3B 0.9500 . ?
C12 C14 1.336(4) . ?
C12 C13 1.500(4) . ?
C9 C10 1.515(4) . ?
C9 C8 1.542(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C7 C8 1.530(4) . ?
C15 C20 1.391(4) . ?
C15 C16 1.395(4) . ?
C15 C14 1.476(4) . ?
C20 C19 1.395(4) . ?
C20 H20A 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1 C6 1.387(4) . ?
C22 H22A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C14 H14A 0.9500 . ?
C26 H26A 0.9500 . ?
C6 C5 1.386(4) . ?
C6 H6A 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C18 C17 1.381(5) . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9500 . ?
C5 H5A 0.9500 . ?
C19 C21 1.512(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 C30 1.320(3) . ?
O5 C31 1.492(3) . ?
O4 C30 1.198(3) . ?
C31 C34 1.512(4) . ?
C31 C35 1.513(4) . ?
C31 C36 1.516(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.19(12) . . ?
O2 S1 N2 106.35(12) . . ?
O3 S1 N2 106.70(12) . . ?
O2 S1 C24 107.97(13) . . ?
O3 S1 C24 108.35(14) . . ?
N2 S1 C24 106.52(13) . . ?
C30 N1 C7 126.4(2) . . ?
C30 N1 C1 123.9(2) . . ?
C7 N1 C1 109.6(2) . . ?
C13 N2 C10 115.1(2) . . ?
C13 N2 S1 116.16(18) . . ?
C10 N2 S1 116.48(18) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 S1 120.3(2) . . ?
C25 C24 S1 119.9(2) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C8 131.0(3) . . ?
C1 C2 C8 110.0(2) . . ?
C12 C11 C8 116.0(2) . . ?
C12 C11 H11A 108.3 . . ?
C8 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C8 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 C28 120.8(3) . . ?
C22 C27 C28 120.7(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C14 C12 C13 123.0(3) . . ?
C14 C12 C11 120.2(3) . . ?
C13 C12 C11 116.8(2) . . ?
C10 C9 C8 115.9(2) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
O1 C7 N1 126.1(3) . . ?
O1 C7 C8 126.1(3) . . ?
N1 C7 C8 107.9(2) . . ?
C20 C15 C16 117.9(3) . . ?
C20 C15 C14 122.9(3) . . ?
C16 C15 C14 119.2(3) . . ?
C15 C20 C19 122.2(3) . . ?
C15 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
N2 C10 C9 110.2(2) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C6 C1 C2 121.9(3) . . ?
C6 C1 N1 128.6(3) . . ?
C2 C1 N1 109.5(2) . . ?
C2 C8 C7 102.7(2) . . ?
C2 C8 C9 114.5(2) . . ?
C7 C8 C9 107.7(2) . . ?
C2 C8 C11 112.9(2) . . ?
C7 C8 C11 104.6(2) . . ?
C9 C8 C11 113.2(2) . . ?
C23 C22 C27 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C27 C22 H22A 119.4 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C12 C14 C15 127.7(3) . . ?
C12 C14 H14A 116.1 . . ?
C15 C14 H14A 116.1 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
N2 C13 C12 110.9(2) . . ?
N2 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C21 122.1(3) . . ?
C20 C19 C21 119.9(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 O5 C31 121.1(2) . . ?
O5 C31 C34 108.7(2) . . ?
O5 C31 C35 101.7(2) . . ?
C34 C31 C35 111.5(3) . . ?
O5 C31 C36 110.5(2) . . ?
C34 C31 C36 112.7(3) . . ?
C35 C31 C36 111.2(2) . . ?
O4 C30 O5 127.9(3) . . ?
O4 C30 N1 122.0(3) . . ?
O5 C30 N1 110.0(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
O2 S1 N2 C13 -46.3(2) . . . . ?
O3 S1 N2 C13 -175.77(19) . . . . ?
C24 S1 N2 C13 68.6(2) . . . . ?
O2 S1 N2 C10 172.99(19) . . . . ?
O3 S1 N2 C10 43.6(2) . . . . ?
C24 S1 N2 C10 -72.0(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 S1 -176.9(2) . . . . ?
O2 S1 C24 C23 -157.4(2) . . . . ?
O3 S1 C24 C23 -25.8(3) . . . . ?
N2 S1 C24 C23 88.7(2) . . . . ?
O2 S1 C24 C25 25.4(3) . . . . ?
O3 S1 C24 C25 157.0(2) . . . . ?
N2 S1 C24 C25 -88.5(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C8 C2 C3 C4 -178.8(3) . . . . ?
C8 C11 C12 C14 -94.1(3) . . . . ?
C8 C11 C12 C13 86.6(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C30 N1 C7 O1 -4.2(5) . . . . ?
C1 N1 C7 O1 172.3(3) . . . . ?
C30 N1 C7 C8 176.5(2) . . . . ?
C1 N1 C7 C8 -7.0(3) . . . . ?
C16 C15 C20 C19 3.5(4) . . . . ?
C14 C15 C20 C19 -174.2(3) . . . . ?
C13 N2 C10 C9 99.7(3) . . . . ?
S1 N2 C10 C9 -119.2(2) . . . . ?
C8 C9 C10 N2 -69.3(3) . . . . ?
C3 C2 C1 C6 -0.4(4) . . . . ?
C8 C2 C1 C6 178.2(2) . . . . ?
C3 C2 C1 N1 179.8(2) . . . . ?
C8 C2 C1 N1 -1.6(3) . . . . ?
C30 N1 C1 C6 2.2(4) . . . . ?
C7 N1 C1 C6 -174.4(3) . . . . ?
C30 N1 C1 C2 -177.9(2) . . . . ?
C7 N1 C1 C2 5.5(3) . . . . ?
C3 C2 C8 C7 175.9(3) . . . . ?
C1 C2 C8 C7 -2.5(3) . . . . ?
C3 C2 C8 C9 59.5(4) . . . . ?
C1 C2 C8 C9 -118.9(3) . . . . ?
C3 C2 C8 C11 -72.0(4) . . . . ?
C1 C2 C8 C11 109.6(3) . . . . ?
O1 C7 C8 C2 -173.6(3) . . . . ?
N1 C7 C8 C2 5.7(3) . . . . ?
O1 C7 C8 C9 -52.4(4) . . . . ?
N1 C7 C8 C9 126.9(2) . . . . ?
O1 C7 C8 C11 68.4(4) . . . . ?
N1 C7 C8 C11 -112.4(2) . . . . ?
C10 C9 C8 C2 -85.1(3) . . . . ?
C10 C9 C8 C7 161.4(2) . . . . ?
C10 C9 C8 C11 46.2(3) . . . . ?
C12 C11 C8 C2 65.9(3) . . . . ?
C12 C11 C8 C7 176.8(2) . . . . ?
C12 C11 C8 C9 -66.3(3) . . . . ?
C24 C23 C22 C27 -1.1(4) . . . . ?
C26 C27 C22 C23 1.4(4) . . . . ?
C28 C27 C22 C23 -179.9(3) . . . . ?
C20 C15 C16 C17 -3.3(5) . . . . ?
C14 C15 C16 C17 174.5(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
S1 C24 C25 C26 177.4(2) . . . . ?
C13 C12 C14 C15 -2.7(5) . . . . ?
C11 C12 C14 C15 178.1(3) . . . . ?
C20 C15 C14 C12 39.4(5) . . . . ?
C16 C15 C14 C12 -138.3(3) . . . . ?
C22 C27 C26 C25 -0.9(5) . . . . ?
C28 C27 C26 C25 -179.6(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
N1 C1 C6 C5 -179.2(3) . . . . ?
C10 N2 C13 C12 -52.3(3) . . . . ?
S1 N2 C13 C12 166.55(19) . . . . ?
C14 C12 C13 N2 147.9(3) . . . . ?
C11 C12 C13 N2 -32.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C17 C18 C19 C21 178.6(3) . . . . ?
C15 C20 C19 C18 -1.1(5) . . . . ?
C15 C20 C19 C21 178.8(3) . . . . ?
C19 C18 C17 C16 1.8(5) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C30 O5 C31 C34 72.3(3) . . . . ?
C30 O5 C31 C35 -170.0(2) . . . . ?
C30 O5 C31 C36 -51.8(3) . . . . ?
C31 O5 C30 O4 -7.5(4) . . . . ?
C31 O5 C30 N1 175.1(2) . . . . ?
C7 N1 C30 O4 159.1(3) . . . . ?
C1 N1 C30 O4 -16.9(4) . . . . ?
C7 N1 C30 O5 -23.3(4) . . . . ?
C1 N1 C30 O5 160.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.097
