# 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_d8v20175_0m
_database_code_depnum_ccdc_archive 'CCDC 2007786'
loop_
_audit_author_name
_audit_author_address
'Chao Ye'
;ECUST
China
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H34 N2 O4 S'
_chemical_formula_weight         578.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.9637(3)
_cell_length_b                   14.9790(6)
_cell_length_c                   11.5706(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.0870(10)
_cell_angle_gamma                90
_cell_volume                     1529.54(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7925
_cell_measurement_theta_min      5.358
_cell_measurement_theta_max      52.108

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15690
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5948
_reflns_number_gt                4999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.986

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0593P)²+0.0904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.054(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2063 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.022
_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_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 0.41929(9) 0.71882(5) 0.48470(8) 0.0651(3) Uani 1 1 d . . . . .
O1 O 0.3444(4) 0.55873(18) 0.2349(2) 0.0888(8) Uani 1 1 d . . . . .
O2 O 0.5151(3) 0.74902(17) 0.4065(3) 0.0879(8) Uani 1 1 d . . . . .
O3 O 0.4134(3) 0.76768(17) 0.5902(2) 0.0843(8) Uani 1 1 d . . . . .
O4 O 0.5238(4) 0.3826(2) 1.1216(2) 0.1000(9) Uani 1 1 d . . . . .
N1 N 0.7996(3) 0.48493(18) 0.4830(2) 0.0635(7) Uani 1 1 d . . . . .
N2 N 0.4658(3) 0.61747(18) 0.5246(3) 0.0669(7) Uani 1 1 d . . . . .
C1 C 0.9165(4) 0.4701(2) 0.5745(3) 0.0619(8) Uani 1 1 d . . . . .
C2 C 1.0576(4) 0.4316(3) 0.5754(4) 0.0803(11) Uani 1 1 d . . . . .
H2 H 1.0847 0.4095 0.5069 0.096 Uiso 1 1 calc R U . . .
C3 C 1.1551(5) 0.4271(3) 0.6797(5) 0.0945(14) Uani 1 1 d . . . . .
H3 H 1.2505 0.4021 0.6819 0.113 Uiso 1 1 calc R U . . .
C4 C 1.1157(5) 0.4590(3) 0.7825(5) 0.0962(14) Uani 1 1 d . . . . .
H4 H 1.1852 0.4551 0.8521 0.115 Uiso 1 1 calc R U . . .
C5 C 0.9742(4) 0.4966(3) 0.7837(4) 0.0753(10) Uani 1 1 d . . . . .
H5 H 0.9478 0.5170 0.8533 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8727(3) 0.5030(2) 0.6779(3) 0.0600(8) Uani 1 1 d . . . . .
C7 C 0.7217(3) 0.53737(19) 0.6448(3) 0.0543(7) Uani 1 1 d . . . . .
C8 C 0.6825(3) 0.5263(2) 0.5258(3) 0.0552(7) Uani 1 1 d . . . . .
C9 C 0.5379(4) 0.5556(2) 0.4517(3) 0.0609(7) Uani 1 1 d . . . . .
H9 H 0.5613 0.5883 0.3837 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4603(4) 0.5864(2) 0.6441(3) 0.0660(8) Uani 1 1 d . . . . .
H10A H 0.4098 0.5289 0.6400 0.079 Uiso 1 1 calc R U . . .
H10B H 0.4011 0.6281 0.6815 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6178(4) 0.5774(2) 0.7191(3) 0.0583(7) Uani 1 1 d . . . . .
H11 H 0.6551 0.6369 0.7448 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6032(3) 0.5217(2) 0.8267(3) 0.0578(7) Uani 1 1 d . . . . .
C13 C 0.6052(6) 0.5610(3) 0.9347(3) 0.0908(12) Uani 1 1 d . . . . .
H13 H 0.6259 0.6217 0.9429 0.109 Uiso 1 1 calc R U . . .
C14 C 0.5779(6) 0.5139(3) 1.0308(3) 0.1008(15) Uani 1 1 d . . . . .
H14 H 0.5808 0.5425 1.1025 0.121 Uiso 1 1 calc R U . . .
C15 C 0.5467(4) 0.4255(3) 1.0202(3) 0.0729(9) Uani 1 1 d . . . . .
C16 C 0.5470(4) 0.3827(2) 0.9161(3) 0.0653(8) Uani 1 1 d . . . . .
H16 H 0.5287 0.3217 0.9097 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5752(4) 0.4316(2) 0.8184(3) 0.0624(8) Uani 1 1 d . . . . .
H17 H 0.5748 0.4026 0.7473 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4610(6) 0.2970(3) 1.1105(4) 0.0952(13) Uani 1 1 d . . . . .
H18A H 0.3638 0.2991 1.0601 0.143 Uiso 1 1 calc R U . . .
H18B H 0.4491 0.2753 1.1865 0.143 Uiso 1 1 calc R U . . .
H18C H 0.5268 0.2577 1.0773 0.143 Uiso 1 1 calc R U . . .
C19 C 0.8008(5) 0.4594(3) 0.3614(3) 0.0855(11) Uani 1 1 d . . . . .
H19A H 0.7883 0.3959 0.3533 0.128 Uiso 1 1 calc R U . . .
H19B H 0.8956 0.4765 0.3401 0.128 Uiso 1 1 calc R U . . .
H19C H 0.7193 0.4889 0.3108 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4335(4) 0.4768(2) 0.4077(3) 0.0695(8) Uani 1 1 d . . . . .
H20A H 0.4958 0.4251 0.3993 0.083 Uiso 1 1 calc R U . . .
H20B H 0.3727 0.4626 0.4669 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3289(4) 0.4927(2) 0.2928(3) 0.0653(8) Uani 1 1 d . . . . .
C22 C 0.2103(4) 0.4247(2) 0.2519(3) 0.0658(8) Uani 1 1 d . . . . .
C23 C 0.2039(4) 0.3438(2) 0.3074(3) 0.0681(8) Uani 1 1 d . . . . .
H23 H 0.2736 0.3311 0.3749 0.082 Uiso 1 1 calc R U . . .
C24 C 0.0950(4) 0.2813(3) 0.2641(4) 0.0758(10) Uani 1 1 d . . . . .
H24 H 0.0924 0.2271 0.3028 0.091 Uiso 1 1 calc R U . . .
C25 C -0.0106(4) 0.2982(3) 0.1635(4) 0.0860(11) Uani 1 1 d . . . . .
C26 C -0.0044(5) 0.3790(4) 0.1095(4) 0.0994(13) Uani 1 1 d . . . . .
H26 H -0.0758 0.3921 0.0431 0.119 Uiso 1 1 calc R U . . .
C27 C 0.1040(5) 0.4411(3) 0.1503(3) 0.0868(11) Uani 1 1 d . . . . .
H27 H 0.1070 0.4948 0.1103 0.104 Uiso 1 1 calc R U . . .
C28 C -0.1309(6) 0.2296(5) 0.1182(6) 0.135(2) Uani 1 1 d . . . . .
H28A H -0.0868 0.1827 0.0787 0.202 Uiso 1 1 calc R U . . .
H28B H -0.2109 0.2575 0.0644 0.202 Uiso 1 1 calc R U . . .
H28C H -0.1712 0.2049 0.1829 0.202 Uiso 1 1 calc R U . . .
C29 C 0.2328(3) 0.7145(2) 0.4057(3) 0.0582(7) Uani 1 1 d . . . . .
C30 C 0.2026(4) 0.7374(3) 0.2900(3) 0.0794(10) Uani 1 1 d . . . . .
H30 H 0.2801 0.7557 0.2515 0.095 Uiso 1 1 calc R U . . .
C31 C 0.0534(5) 0.7329(3) 0.2303(3) 0.0882(12) Uani 1 1 d . . . . .
H31 H 0.0324 0.7481 0.1512 0.106 Uiso 1 1 calc R U . . .
C32 C -0.0625(4) 0.7068(3) 0.2848(3) 0.0785(10) Uani 1 1 d . . . . .
C33 C -0.0293(5) 0.6849(3) 0.4011(4) 0.0851(11) Uani 1 1 d . . . . .
H33 H -0.1071 0.6676 0.4399 0.102 Uiso 1 1 calc R U . . .
C34 C 0.1165(4) 0.6878(3) 0.4617(3) 0.0772(10) Uani 1 1 d . . . . .
H34 H 0.1370 0.6719 0.5405 0.093 Uiso 1 1 calc R U . . .
C35 C -0.2246(5) 0.7037(4) 0.2182(5) 0.1157(16) Uani 1 1 d . . . . .
H35A H -0.2370 0.7471 0.1561 0.173 Uiso 1 1 calc R U . . .
H35B H -0.2932 0.7169 0.2709 0.173 Uiso 1 1 calc R U . . .
H35C H -0.2458 0.6453 0.1854 0.173 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.425(3) . ?
S1 O3 1.432(3) . ?
S1 N2 1.620(3) . ?
S1 C29 1.760(3) . ?
O1 C21 1.215(4) . ?
O4 C15 1.383(4) . ?
O4 C18 1.398(5) . ?
N1 C1 1.371(4) . ?
N1 C8 1.383(4) . ?
N1 C19 1.460(4) . ?
N2 C10 1.469(4) . ?
N2 C9 1.476(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(4) . ?
C7 C8 1.371(4) . ?
C7 C11 1.499(4) . ?
C8 C9 1.490(4) . ?
C9 C20 1.537(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.528(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.523(4) . ?
C11 H11 0.9800 . ?
C12 C17 1.373(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(5) . ?
C16 C17 1.406(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.506(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.489(5) . ?
C22 C23 1.377(5) . ?
C22 C27 1.399(5) . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(7) . ?
C25 C28 1.515(7) . ?
C26 C27 1.368(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.363(5) . ?
C29 C34 1.379(5) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(5) . ?
C32 C35 1.522(6) . ?
C33 C34 1.371(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O2 S1 O3 119.67(18) . . ?
O2 S1 N2 108.94(15) . . ?
O3 S1 N2 106.40(16) . . ?
O2 S1 C29 107.75(16) . . ?
O3 S1 C29 106.73(15) . . ?
N2 S1 C29 106.68(15) . . ?
C15 O4 C18 117.7(3) . . ?
C1 N1 C8 108.7(2) . . ?
C1 N1 C19 124.6(3) . . ?
C8 N1 C19 126.6(3) . . ?
C10 N2 C9 115.4(2) . . ?
C10 N2 S1 121.1(2) . . ?
C9 N2 S1 122.8(2) . . ?
N1 C1 C2 130.2(3) . . ?
N1 C1 C6 108.1(3) . . ?
C2 C1 C6 121.8(3) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 134.3(3) . . ?
C1 C6 C7 106.7(3) . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 C11 123.3(3) . . ?
C6 C7 C11 129.9(3) . . ?
C7 C8 N1 109.7(3) . . ?
C7 C8 C9 125.9(3) . . ?
N1 C8 C9 124.4(3) . . ?
N2 C9 C8 106.3(2) . . ?
N2 C9 C20 111.7(3) . . ?
C8 C9 C20 112.5(3) . . ?
N2 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
C20 C9 H9 108.8 . . ?
N2 C10 C11 112.5(3) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C7 C11 C12 113.6(3) . . ?
C7 C11 C10 108.3(3) . . ?
C12 C11 C10 108.0(2) . . ?
C7 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
C10 C11 H11 108.9 . . ?
C17 C12 C13 117.1(3) . . ?
C17 C12 C11 121.5(3) . . ?
C13 C12 C11 121.2(3) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 O4 123.7(3) . . ?
C14 C15 O4 115.9(3) . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.8(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C9 114.8(3) . . ?
C21 C20 H20A 108.6 . . ?
C9 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C9 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O1 C21 C22 121.7(3) . . ?
O1 C21 C20 120.2(3) . . ?
C22 C21 C20 118.1(3) . . ?
C23 C22 C27 118.0(4) . . ?
C23 C22 C21 122.7(3) . . ?
C27 C22 C21 119.3(4) . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 C28 121.7(4) . . ?
C24 C25 C28 120.4(5) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.9(3) . . ?
C30 C29 S1 120.5(3) . . ?
C34 C29 S1 119.6(2) . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 C35 120.8(4) . . ?
C33 C32 C35 121.0(4) . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 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 C10 143.8(3) . . . . ?
O3 S1 N2 C10 13.6(3) . . . . ?
C29 S1 N2 C10 -100.1(3) . . . . ?
O2 S1 N2 C9 -26.4(3) . . . . ?
O3 S1 N2 C9 -156.7(3) . . . . ?
C29 S1 N2 C9 89.7(3) . . . . ?
C8 N1 C1 C2 -179.3(4) . . . . ?
C19 N1 C1 C2 1.5(6) . . . . ?
C8 N1 C1 C6 -0.1(3) . . . . ?
C19 N1 C1 C6 -179.3(3) . . . . ?
N1 C1 C2 C3 178.3(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
N1 C1 C6 C5 -179.2(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
N1 C1 C6 C7 0.9(3) . . . . ?
C2 C1 C6 C7 -179.8(3) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C1 C6 C7 C8 -1.4(3) . . . . ?
C5 C6 C7 C11 -2.1(6) . . . . ?
C1 C6 C7 C11 177.8(3) . . . . ?
C6 C7 C8 N1 1.3(3) . . . . ?
C11 C7 C8 N1 -177.9(3) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C11 C7 C8 C9 3.4(5) . . . . ?
C1 N1 C8 C7 -0.8(3) . . . . ?
C19 N1 C8 C7 178.4(3) . . . . ?
C1 N1 C8 C9 177.9(3) . . . . ?
C19 N1 C8 C9 -2.9(5) . . . . ?
C10 N2 C9 C8 -47.4(3) . . . . ?
S1 N2 C9 C8 123.3(3) . . . . ?
C10 N2 C9 C20 75.6(3) . . . . ?
S1 N2 C9 C20 -113.7(3) . . . . ?
C7 C8 C9 N2 14.1(4) . . . . ?
N1 C8 C9 N2 -164.4(3) . . . . ?
C7 C8 C9 C20 -108.4(4) . . . . ?
N1 C8 C9 C20 73.1(4) . . . . ?
C9 N2 C10 C11 65.3(4) . . . . ?
S1 N2 C10 C11 -105.6(3) . . . . ?
C8 C7 C11 C12 129.9(3) . . . . ?
C6 C7 C11 C12 -49.1(4) . . . . ?
C8 C7 C11 C10 9.9(4) . . . . ?
C6 C7 C11 C10 -169.2(3) . . . . ?
N2 C10 C11 C7 -41.1(4) . . . . ?
N2 C10 C11 C12 -164.6(3) . . . . ?
C7 C11 C12 C17 -48.5(4) . . . . ?
C10 C11 C12 C17 71.8(4) . . . . ?
C7 C11 C12 C13 136.9(4) . . . . ?
C10 C11 C12 C13 -102.9(4) . . . . ?
C17 C12 C13 C14 -1.2(6) . . . . ?
C11 C12 C13 C14 173.6(4) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C13 C14 C15 O4 178.7(4) . . . . ?
C18 O4 C15 C16 -16.5(6) . . . . ?
C18 O4 C15 C14 167.0(4) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
O4 C15 C16 C17 -178.4(3) . . . . ?
C13 C12 C17 C16 1.2(5) . . . . ?
C11 C12 C17 C16 -173.6(3) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
N2 C9 C20 C21 88.8(3) . . . . ?
C8 C9 C20 C21 -151.8(3) . . . . ?
C9 C20 C21 O1 9.4(5) . . . . ?
C9 C20 C21 C22 -172.1(3) . . . . ?
O1 C21 C22 C23 170.8(3) . . . . ?
C20 C21 C22 C23 -7.7(5) . . . . ?
O1 C21 C22 C27 -6.6(5) . . . . ?
C20 C21 C22 C27 174.9(3) . . . . ?
C27 C22 C23 C24 -0.3(5) . . . . ?
C21 C22 C23 C24 -177.7(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C23 C24 C25 C28 -179.0(4) . . . . ?
C24 C25 C26 C27 1.6(7) . . . . ?
C28 C25 C26 C27 179.9(5) . . . . ?
C25 C26 C27 C22 -1.9(7) . . . . ?
C23 C22 C27 C26 1.2(6) . . . . ?
C21 C22 C27 C26 178.7(4) . . . . ?
O2 S1 C29 C30 0.4(3) . . . . ?
O3 S1 C29 C30 130.1(3) . . . . ?
N2 S1 C29 C30 -116.4(3) . . . . ?
O2 S1 C29 C34 -179.4(3) . . . . ?
O3 S1 C29 C34 -49.7(3) . . . . ?
N2 S1 C29 C34 63.7(3) . . . . ?
C34 C29 C30 C31 -0.3(6) . . . . ?
S1 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C30 C31 C32 C35 179.1(4) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C35 C32 C33 C34 -179.8(4) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C30 C29 C34 C33 -0.3(6) . . . . ?
S1 C29 C34 C33 179.5(3) . . . . ?

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
C20 H20A O3 0.97 2.49 3.418(4) 160.1 2_646

_refine_diff_density_max         0.139
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.024

_shelxl_version_number           2013-4



