# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_d8v21211
_database_code_depnum_ccdc_archive 'CCDC 2073868'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 I2 N O2 S'
_chemical_formula_weight         695.36

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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1688(3)
_cell_length_b                   18.3576(4)
_cell_length_c                   11.5032(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.0810(10)
_cell_angle_gamma                90
_cell_volume                     2658.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      4.688
_cell_measurement_theta_max      54.911

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.470
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4239
_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            26815
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5199
_reflns_number_gt                4459
_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       '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)+(0.0260P)²+4.9907P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5199
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
I1 I 0.50503(2) 0.48132(2) 0.75503(3) 0.05185(9) Uani 1 1 d . . . . .
I2 I 0.20001(3) 0.61319(2) 0.76991(3) 0.07273(12) Uani 1 1 d . . . . .
S1 S 0.17099(7) 0.51548(5) 0.29841(7) 0.03612(19) Uani 1 1 d . . . . .
O1 O 0.2407(2) 0.50517(15) 0.2253(2) 0.0486(6) Uani 1 1 d . . . . .
O2 O 0.0584(2) 0.51114(15) 0.2448(2) 0.0506(7) Uani 1 1 d . . . . .
N1 N 0.2014(2) 0.45220(14) 0.4036(2) 0.0321(6) Uani 1 1 d . . . . .
C1 C 0.1393(2) 0.44847(17) 0.4913(3) 0.0315(7) Uani 1 1 d . . . . .
H1A H 0.0649 0.4392 0.4502 0.038 Uiso 1 1 calc R U . . .
H1B H 0.1455 0.4934 0.5372 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1897(2) 0.38450(16) 0.5746(3) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.1833(3) 0.40080(19) 0.7045(3) 0.0350(7) Uani 1 1 d . . . . .
H3A H 0.1228 0.4318 0.7012 0.042 Uiso 1 1 calc R U . . .
H3B H 0.1763 0.3560 0.7461 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2850(2) 0.43877(17) 0.7688(3) 0.0324(7) Uani 1 1 d . . . . .
C5 C 0.3524(2) 0.43509(17) 0.7041(3) 0.0316(7) Uani 1 1 d . . . . .
C6 C 0.3141(2) 0.39477(16) 0.5832(3) 0.0294(6) Uani 1 1 d . . . . .
C7 C 0.3139(3) 0.44492(19) 0.4748(3) 0.0375(7) Uani 1 1 d . . . . .
H7A H 0.3441 0.4921 0.5035 0.045 Uiso 1 1 calc R U . . .
H7B H 0.3547 0.4233 0.4259 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1430(2) 0.31065(17) 0.5259(3) 0.0315(7) Uani 1 1 d . . . . .
C9 C 0.1611(3) 0.24992(19) 0.6010(4) 0.0434(8) Uani 1 1 d . . . . .
H9 H 0.2015 0.2548 0.6819 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1203(3) 0.1820(2) 0.5582(4) 0.0562(11) Uani 1 1 d . . . . .
H10 H 0.1333 0.1420 0.6101 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0603(3) 0.1740(2) 0.4385(4) 0.0575(11) Uani 1 1 d . . . . .
H11 H 0.0323 0.1288 0.4094 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0423(3) 0.2333(2) 0.3626(4) 0.0507(10) Uani 1 1 d . . . . .
H12 H 0.0020 0.2280 0.2818 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0834(3) 0.3009(2) 0.4053(3) 0.0390(8) Uani 1 1 d . . . . .
H13 H 0.0710 0.3405 0.3524 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3712(2) 0.32321(17) 0.5796(3) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.4384(3) 0.29134(19) 0.6825(3) 0.0406(8) Uani 1 1 d . . . . .
H15 H 0.4558 0.3167 0.7557 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4804(3) 0.2221(2) 0.6791(4) 0.0563(11) Uani 1 1 d . . . . .
H16 H 0.5254 0.2017 0.7494 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4554(3) 0.1840(2) 0.5721(5) 0.0597(11) Uani 1 1 d . . . . .
H17 H 0.4822 0.1374 0.5695 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3906(3) 0.2153(2) 0.4688(4) 0.0523(10) Uani 1 1 d . . . . .
H18 H 0.3740 0.1897 0.3958 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3499(3) 0.2839(2) 0.4713(3) 0.0398(8) Uani 1 1 d . . . . .
H19 H 0.3073 0.3045 0.3996 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2991(3) 0.4726(2) 0.8912(3) 0.0409(8) Uani 1 1 d . . . . .
H20A H 0.3667 0.4979 0.9155 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3022 0.4341 0.9498 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2128(3) 0.5253(2) 0.8964(3) 0.0454(9) Uani 1 1 d . . . . .
H21A H 0.2282 0.5449 0.9781 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1455 0.4997 0.8780 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2000(3) 0.59957(17) 0.3742(3) 0.0343(7) Uani 1 1 d . . . . .
C23 C 0.3021(3) 0.6282(2) 0.4040(3) 0.0422(8) Uani 1 1 d . . . . .
H23 H 0.3545 0.6050 0.3782 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3253(3) 0.6912(2) 0.4719(4) 0.0478(9) Uani 1 1 d . . . . .
H24 H 0.3939 0.7099 0.4923 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2483(3) 0.72744(19) 0.5104(3) 0.0442(9) Uani 1 1 d . . . . .
C26 C 0.1467(3) 0.6991(2) 0.4769(3) 0.0464(9) Uani 1 1 d . . . . .
H26 H 0.0935 0.7235 0.4995 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1221(3) 0.6356(2) 0.4107(3) 0.0419(8) Uani 1 1 d . . . . .
H27 H 0.0535 0.6171 0.3905 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2745(4) 0.7950(2) 0.5875(4) 0.0658(12) Uani 1 1 d . . . . .
H28A H 0.2137 0.8266 0.5688 0.099 Uiso 1 1 calc R U . . .
H28B H 0.3330 0.8198 0.5711 0.099 Uiso 1 1 calc R U . . .
H28C H 0.2936 0.7817 0.6719 0.099 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
I1 C5 2.101(3) . ?
I2 C21 2.145(4) . ?
S1 O1 1.428(3) . ?
S1 O2 1.431(3) . ?
S1 N1 1.640(3) . ?
S1 C22 1.759(3) . ?
N1 C7 1.473(4) . ?
N1 C1 1.475(4) . ?
C1 C2 1.537(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C8 1.525(4) . ?
C2 C3 1.551(4) . ?
C2 C6 1.623(4) . ?
C3 C4 1.498(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.316(5) . ?
C4 C20 1.500(4) . ?
C5 C6 1.524(4) . ?
C6 C14 1.521(4) . ?
C6 C7 1.550(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.387(5) . ?
C8 C13 1.390(5) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C19 1.395(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.507(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.386(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(5) . ?
C25 C28 1.505(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 H27 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
O1 S1 O2 120.19(16) . . ?
O1 S1 N1 106.28(15) . . ?
O2 S1 N1 106.04(15) . . ?
O1 S1 C22 108.94(16) . . ?
O2 S1 C22 108.03(16) . . ?
N1 S1 C22 106.58(14) . . ?
C7 N1 C1 106.5(2) . . ?
C7 N1 S1 117.6(2) . . ?
C1 N1 S1 118.2(2) . . ?
N1 C1 C2 103.7(2) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C8 C2 C1 113.4(2) . . ?
C8 C2 C3 113.2(3) . . ?
C1 C2 C3 108.5(3) . . ?
C8 C2 C6 114.6(2) . . ?
C1 C2 C6 101.1(2) . . ?
C3 C2 C6 105.0(2) . . ?
C4 C3 C2 105.7(3) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C3 110.5(3) . . ?
C5 C4 C20 129.4(3) . . ?
C3 C4 C20 120.1(3) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 I1 124.7(2) . . ?
C6 C5 I1 118.9(2) . . ?
C14 C6 C5 114.3(3) . . ?
C14 C6 C7 112.0(3) . . ?
C5 C6 C7 111.6(3) . . ?
C14 C6 C2 113.4(2) . . ?
C5 C6 C2 99.8(2) . . ?
C7 C6 C2 104.9(2) . . ?
N1 C7 C6 105.4(2) . . ?
N1 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
N1 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C2 120.6(3) . . ?
C13 C8 C2 121.9(3) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 117.2(3) . . ?
C15 C14 C6 122.6(3) . . ?
C19 C14 C6 120.0(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C4 C20 C21 114.6(3) . . ?
C4 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C4 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 I2 111.5(3) . . ?
C20 C21 H21A 109.3 . . ?
I2 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
I2 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 119.6(3) . . ?
C27 C22 S1 119.8(3) . . ?
C23 C22 S1 120.5(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C28 120.7(4) . . ?
C24 C25 C28 121.3(4) . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
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 . . ?

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
O1 S1 N1 C7 51.5(3) . . . . ?
O2 S1 N1 C7 -179.5(2) . . . . ?
C22 S1 N1 C7 -64.6(3) . . . . ?
O1 S1 N1 C1 -178.4(2) . . . . ?
O2 S1 N1 C1 -49.4(3) . . . . ?
C22 S1 N1 C1 65.5(3) . . . . ?
C7 N1 C1 C2 -44.7(3) . . . . ?
S1 N1 C1 C2 -179.6(2) . . . . ?
N1 C1 C2 C8 -86.2(3) . . . . ?
N1 C1 C2 C3 147.0(2) . . . . ?
N1 C1 C2 C6 37.0(3) . . . . ?
C8 C2 C3 C4 141.6(3) . . . . ?
C1 C2 C3 C4 -91.6(3) . . . . ?
C6 C2 C3 C4 15.8(3) . . . . ?
C2 C3 C4 C5 -10.5(4) . . . . ?
C2 C3 C4 C20 170.8(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C20 C4 C5 C6 178.5(3) . . . . ?
C3 C4 C5 I1 179.2(2) . . . . ?
C20 C4 C5 I1 -2.2(5) . . . . ?
C4 C5 C6 C14 -111.4(3) . . . . ?
I1 C5 C6 C14 69.2(3) . . . . ?
C4 C5 C6 C7 120.2(3) . . . . ?
I1 C5 C6 C7 -59.1(3) . . . . ?
C4 C5 C6 C2 9.8(4) . . . . ?
I1 C5 C6 C2 -169.48(19) . . . . ?
C8 C2 C6 C14 -17.9(4) . . . . ?
C1 C2 C6 C14 -140.3(3) . . . . ?
C3 C2 C6 C14 107.0(3) . . . . ?
C8 C2 C6 C5 -139.9(3) . . . . ?
C1 C2 C6 C5 97.8(3) . . . . ?
C3 C2 C6 C5 -15.0(3) . . . . ?
C8 C2 C6 C7 104.5(3) . . . . ?
C1 C2 C6 C7 -17.8(3) . . . . ?
C3 C2 C6 C7 -130.6(3) . . . . ?
C1 N1 C7 C6 32.1(3) . . . . ?
S1 N1 C7 C6 167.4(2) . . . . ?
C14 C6 C7 N1 115.8(3) . . . . ?
C5 C6 C7 N1 -114.7(3) . . . . ?
C2 C6 C7 N1 -7.6(3) . . . . ?
C1 C2 C8 C9 -165.1(3) . . . . ?
C3 C2 C8 C9 -41.0(4) . . . . ?
C6 C2 C8 C9 79.5(4) . . . . ?
C1 C2 C8 C13 16.5(4) . . . . ?
C3 C2 C8 C13 140.7(3) . . . . ?
C6 C2 C8 C13 -98.9(3) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C2 C8 C9 C10 -179.3(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C9 C8 C13 C12 1.2(5) . . . . ?
C2 C8 C13 C12 179.6(3) . . . . ?
C5 C6 C14 C15 10.8(4) . . . . ?
C7 C6 C14 C15 138.9(3) . . . . ?
C2 C6 C14 C15 -102.7(3) . . . . ?
C5 C6 C14 C19 -174.8(3) . . . . ?
C7 C6 C14 C19 -46.7(4) . . . . ?
C2 C6 C14 C19 71.8(4) . . . . ?
C19 C14 C15 C16 -1.8(5) . . . . ?
C6 C14 C15 C16 172.8(3) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C14 -1.4(6) . . . . ?
C15 C14 C19 C18 2.6(5) . . . . ?
C6 C14 C19 C18 -172.2(3) . . . . ?
C5 C4 C20 C21 127.9(4) . . . . ?
C3 C4 C20 C21 -53.7(4) . . . . ?
C4 C20 C21 I2 -58.5(4) . . . . ?
O1 S1 C22 C27 154.6(3) . . . . ?
O2 S1 C22 C27 22.5(3) . . . . ?
N1 S1 C22 C27 -91.1(3) . . . . ?
O1 S1 C22 C23 -29.0(3) . . . . ?
O2 S1 C22 C23 -161.1(3) . . . . ?
N1 S1 C22 C23 85.3(3) . . . . ?
C27 C22 C23 C24 1.6(5) . . . . ?
S1 C22 C23 C24 -174.9(3) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C23 C24 C25 C28 178.2(4) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C28 C25 C26 C27 -177.2(4) . . . . ?
C25 C26 C27 C22 -1.3(6) . . . . ?
C23 C22 C27 C26 -0.6(5) . . . . ?
S1 C22 C27 C26 175.9(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
C23 H23 I1 0.93 3.15 4.070(4) 168.7 3_666
C21 H21B O2 0.97 2.65 3.527(5) 150.6 3_566
C20 H20A I1 0.97 2.97 3.511(4) 116.8 .
C7 H7A I1 0.97 3.05 3.522(3) 111.5 .
C23 H23 I1 0.93 3.15 4.070(4) 168.7 3_666
C21 H21B O2 0.97 2.65 3.527(5) 150.6 3_566
C20 H20A I1 0.97 2.97 3.511(4) 116.8 .
C7 H7A I1 0.97 3.05 3.522(3) 111.5 .
C7 H7A I1 0.97 3.05 3.522(3) 111.5 .
C20 H20A I1 0.97 2.97 3.511(4) 116.8 .
C21 H21B O2 0.97 2.65 3.527(5) 150.6 3_566
C23 H23 I1 0.93 3.15 4.070(4) 168.7 3_666

_refine_diff_density_max         1.270
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_d8v23086_0m
_database_code_depnum_ccdc_archive 'CCDC 2244043'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H37 N O2 S2'
_chemical_formula_weight         579.78

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      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                   9.2165(12)
_cell_length_b                   12.9551(18)
_cell_length_c                   14.964(2)
_cell_angle_alpha                65.519(4)
_cell_angle_beta                 84.823(4)
_cell_angle_gamma                71.049(4)
_cell_volume                     1535.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8087
_cell_measurement_theta_min      4.673
_cell_measurement_theta_max      53.780

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            21850
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6017
_reflns_number_gt                4520
_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       '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)+(0.0607P)²+0.5344P] 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       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6017
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.025
_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 0.55137(8) 0.67724(6) 0.24932(5) 0.0515(2) Uani 1 1 d . . . . .
S2 S 0.34433(7) 0.38205(6) 0.18891(4) 0.0455(2) Uani 1 1 d . . . . .
O1 O 0.22369(18) 0.43615(16) 0.23853(14) 0.0585(5) Uani 1 1 d . . . . .
O2 O 0.3275(2) 0.41251(18) 0.08585(12) 0.0615(5) Uani 1 1 d . . . . .
N1 N 0.4943(2) 0.41365(16) 0.20344(13) 0.0385(4) Uani 1 1 d . . . . .
C1 C 0.6350(2) 0.3794(2) 0.15303(17) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.6298 0.4405 0.0860 0.050 Uiso 1 1 calc R U . . .
H1B H 0.6482 0.3030 0.1496 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7710(2) 0.36828(19) 0.21534(15) 0.0350(5) Uani 1 1 d . . . . .
C3 C 0.8582(2) 0.45274(19) 0.14580(16) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.9642 0.4276 0.1710 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8595 0.4546 0.0796 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7678(2) 0.5724(2) 0.14531(17) 0.0399(5) Uani 1 1 d . . . . .
C5 C 0.6719(2) 0.56096(19) 0.21878(16) 0.0376(5) Uani 1 1 d . . . . .
C6 C 0.6855(2) 0.43035(19) 0.28513(16) 0.0352(5) Uani 1 1 d . . . . .
C7 C 0.5284(3) 0.4105(2) 0.29864(16) 0.0404(5) Uani 1 1 d . . . . .
H7A H 0.5337 0.3331 0.3523 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4509 0.4742 0.3121 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7916(3) 0.6850(2) 0.07128(19) 0.0510(6) Uani 1 1 d . . . . .
H8A H 0.7577 0.6984 0.0060 0.061 Uiso 1 1 calc R U . . .
H8B H 0.7268 0.7522 0.0861 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9538(3) 0.6844(2) 0.0683(2) 0.0617(8) Uani 1 1 d . . . . .
H9A H 0.9605 0.7606 0.0200 0.093 Uiso 1 1 calc R U . . .
H9B H 1.0182 0.6207 0.0504 0.093 Uiso 1 1 calc R U . . .
H9C H 0.9884 0.6715 0.1325 0.093 Uiso 1 1 calc R U . . .
C10 C 0.7665(3) 0.39645(19) 0.38249(16) 0.0378(5) Uani 1 1 d . . . . .
C11 C 0.9231(3) 0.3794(3) 0.38871(19) 0.0533(7) Uani 1 1 d . . . . .
H11 H 0.9814 0.3831 0.3332 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9937(3) 0.3570(3) 0.4752(2) 0.0614(7) Uani 1 1 d . . . . .
H12 H 1.0995 0.3461 0.4770 0.074 Uiso 1 1 calc R U . . .
C13 C 0.9145(3) 0.3500(2) 0.55950(18) 0.0534(7) Uani 1 1 d . . . . .
C14 C 0.7597(3) 0.3684(2) 0.55282(18) 0.0548(7) Uani 1 1 d . . . . .
H14 H 0.7018 0.3653 0.6084 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6862(3) 0.3914(2) 0.46639(18) 0.0474(6) Uani 1 1 d . . . . .
H15 H 0.5800 0.4038 0.4647 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9929(4) 0.3251(3) 0.6541(2) 0.0811(10) Uani 1 1 d . . . . .
H16A H 0.9309 0.3797 0.6819 0.122 Uiso 1 1 calc R U . . .
H16B H 1.0931 0.3360 0.6407 0.122 Uiso 1 1 calc R U . . .
H16C H 1.0049 0.2434 0.7003 0.122 Uiso 1 1 calc R U . . .
C17 C 0.8701(3) 0.2373(2) 0.26297(16) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.8283(4) 0.1541(2) 0.3457(2) 0.0679(9) Uani 1 1 d . . . . .
H18 H 0.7403 0.1798 0.3777 0.081 Uiso 1 1 calc R U . . .
C19 C 0.9132(4) 0.0343(3) 0.3823(2) 0.0780(10) Uani 1 1 d . . . . .
H19 H 0.8813 -0.0202 0.4381 0.094 Uiso 1 1 calc R U . . .
C20 C 1.0425(4) -0.0065(2) 0.3387(2) 0.0645(8) Uani 1 1 d . . . . .
H20 H 1.1003 -0.0881 0.3641 0.077 Uiso 1 1 calc R U . . .
C21 C 1.0859(3) 0.0745(2) 0.2572(2) 0.0636(8) Uani 1 1 d . . . . .
H21 H 1.1747 0.0479 0.2263 0.076 Uiso 1 1 calc R U . . .
C22 C 1.0021(3) 0.1941(2) 0.2197(2) 0.0502(6) Uani 1 1 d . . . . .
H22 H 1.0349 0.2476 0.1637 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4281(3) 0.7712(2) 0.14202(18) 0.0433(6) Uani 1 1 d . . . . .
C24 C 0.3914(4) 0.8930(2) 0.1111(3) 0.0743(10) Uani 1 1 d . . . . .
H24 H 0.4320 0.9237 0.1464 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2954(4) 0.9704(3) 0.0288(3) 0.0822(11) Uani 1 1 d . . . . .
H25 H 0.2724 1.0532 0.0089 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2324(3) 0.9305(2) -0.0252(2) 0.0547(7) Uani 1 1 d . . . . .
C27 C 0.2695(3) 0.8087(2) 0.0066(2) 0.0529(6) Uani 1 1 d . . . . .
H27 H 0.2284 0.7783 -0.0288 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3650(3) 0.7295(2) 0.0888(2) 0.0513(6) Uani 1 1 d . . . . .
H28 H 0.3872 0.6468 0.1087 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1269(4) 1.0164(3) -0.1148(2) 0.0797(10) Uani 1 1 d . . . . .
H29A H 0.1458 0.9841 -0.1643 0.120 Uiso 1 1 calc R U . . .
H29B H 0.1461 1.0926 -0.1410 0.120 Uiso 1 1 calc R U . . .
H29C H 0.0209 1.0277 -0.0967 0.120 Uiso 1 1 calc R U . . .
C30 C 0.3879(3) 0.2262(2) 0.25117(17) 0.0423(6) Uani 1 1 d . . . . .
C31 C 0.3423(3) 0.1780(2) 0.34666(18) 0.0489(6) Uani 1 1 d . . . . .
H31 H 0.2833 0.2282 0.3764 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3851(3) 0.0550(3) 0.39727(19) 0.0580(7) Uani 1 1 d . . . . .
H32 H 0.3529 0.0223 0.4615 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4736(3) -0.0212(3) 0.3562(2) 0.0572(7) Uani 1 1 d . . . . .
C34 C 0.5173(3) 0.0291(3) 0.2605(2) 0.0559(7) Uani 1 1 d . . . . .
H34 H 0.5778 -0.0212 0.2312 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4736(3) 0.1512(2) 0.20756(19) 0.0511(6) Uani 1 1 d . . . . .
H35 H 0.5018 0.1836 0.1422 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5184(5) -0.1550(3) 0.4128(3) 0.0869(11) Uani 1 1 d . . . . .
H36A H 0.4314 -0.1815 0.4127 0.130 Uiso 1 1 calc R U . . .
H36B H 0.5495 -0.1761 0.4800 0.130 Uiso 1 1 calc R U . . .
H36C H 0.6032 -0.1934 0.3821 0.130 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 C5 1.762(2) . ?
S1 C23 1.778(2) . ?
S2 O1 1.4335(19) . ?
S2 O2 1.4342(18) . ?
S2 N1 1.6194(18) . ?
S2 C30 1.757(2) . ?
N1 C7 1.468(3) . ?
N1 C1 1.474(3) . ?
C1 C2 1.564(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C17 1.526(3) . ?
C2 C3 1.550(3) . ?
C2 C6 1.579(3) . ?
C3 C4 1.500(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.336(3) . ?
C4 C8 1.493(3) . ?
C5 C6 1.535(3) . ?
C6 C10 1.525(3) . ?
C6 C7 1.533(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.489(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C15 1.387(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(4) . ?
C13 C16 1.511(4) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.386(3) . ?
C17 C22 1.389(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.363(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C24 1.377(3) . ?
C23 C28 1.381(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.371(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.375(4) . ?
C26 C29 1.509(4) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C35 1.389(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.383(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.390(4) . ?
C33 C36 1.508(4) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 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
C5 S1 C23 103.08(11) . . ?
O1 S2 O2 120.90(12) . . ?
O1 S2 N1 106.57(11) . . ?
O2 S2 N1 106.34(10) . . ?
O1 S2 C30 107.72(11) . . ?
O2 S2 C30 107.77(12) . . ?
N1 S2 C30 106.78(10) . . ?
C7 N1 C1 112.17(17) . . ?
C7 N1 S2 119.56(14) . . ?
C1 N1 S2 119.70(15) . . ?
N1 C1 C2 106.16(17) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C17 C2 C3 113.99(17) . . ?
C17 C2 C1 109.06(18) . . ?
C3 C2 C1 107.35(17) . . ?
C17 C2 C6 117.91(18) . . ?
C3 C2 C6 105.02(17) . . ?
C1 C2 C6 102.49(16) . . ?
C4 C3 C2 103.63(17) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C8 127.4(2) . . ?
C5 C4 C3 111.04(19) . . ?
C8 C4 C3 121.5(2) . . ?
C4 C5 C6 113.3(2) . . ?
C4 C5 S1 126.32(18) . . ?
C6 C5 S1 120.12(16) . . ?
C10 C6 C7 112.58(17) . . ?
C10 C6 C5 108.32(17) . . ?
C7 C6 C5 111.55(17) . . ?
C10 C6 C2 118.51(18) . . ?
C7 C6 C2 105.31(17) . . ?
C5 C6 C2 99.90(17) . . ?
N1 C7 C6 102.80(17) . . ?
N1 C7 H7A 111.2 . . ?
C6 C7 H7A 111.2 . . ?
N1 C7 H7B 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C4 113.9(2) . . ?
C9 C8 H8A 108.8 . . ?
C4 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 116.9(2) . . ?
C15 C10 C6 121.8(2) . . ?
C11 C10 C6 121.1(2) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 116.6(2) . . ?
C14 C13 C16 121.3(3) . . ?
C12 C13 C16 122.0(3) . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 121.3(2) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 116.6(2) . . ?
C18 C17 C2 122.6(2) . . ?
C22 C17 C2 120.6(2) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 S1 117.9(2) . . ?
C28 C23 S1 124.07(19) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 116.8(3) . . ?
C25 C26 C29 121.5(3) . . ?
C27 C26 C29 121.8(3) . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.0(2) . . ?
C35 C30 S2 120.54(18) . . ?
C31 C30 S2 119.4(2) . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 121.9(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 118.0(3) . . ?
C32 C33 C36 120.9(3) . . ?
C34 C33 C36 121.0(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C30 119.7(2) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O1 S2 N1 C7 40.09(19) . . . . ?
O2 S2 N1 C7 170.29(17) . . . . ?
C30 S2 N1 C7 -74.83(19) . . . . ?
O1 S2 N1 C1 -174.55(16) . . . . ?
O2 S2 N1 C1 -44.3(2) . . . . ?
C30 S2 N1 C1 70.53(19) . . . . ?
C7 N1 C1 C2 -7.4(2) . . . . ?
S2 N1 C1 C2 -155.13(15) . . . . ?
N1 C1 C2 C17 112.1(2) . . . . ?
N1 C1 C2 C3 -123.92(19) . . . . ?
N1 C1 C2 C6 -13.6(2) . . . . ?
C17 C2 C3 C4 -155.47(18) . . . . ?
C1 C2 C3 C4 83.6(2) . . . . ?
C6 C2 C3 C4 -24.9(2) . . . . ?
C2 C3 C4 C5 14.6(2) . . . . ?
C2 C3 C4 C8 -166.8(2) . . . . ?
C8 C4 C5 C6 -176.0(2) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C8 C4 C5 S1 -1.8(4) . . . . ?
C3 C4 C5 S1 176.66(16) . . . . ?
C23 S1 C5 C4 61.6(2) . . . . ?
C23 S1 C5 C6 -124.56(17) . . . . ?
C4 C5 C6 C10 106.8(2) . . . . ?
S1 C5 C6 C10 -67.8(2) . . . . ?
C4 C5 C6 C7 -128.8(2) . . . . ?
S1 C5 C6 C7 56.7(2) . . . . ?
C4 C5 C6 C2 -17.9(2) . . . . ?
S1 C5 C6 C2 167.57(15) . . . . ?
C17 C2 C6 C10 36.2(3) . . . . ?
C3 C2 C6 C10 -92.0(2) . . . . ?
C1 C2 C6 C10 155.97(18) . . . . ?
C17 C2 C6 C7 -90.8(2) . . . . ?
C3 C2 C6 C7 141.04(17) . . . . ?
C1 C2 C6 C7 29.0(2) . . . . ?
C17 C2 C6 C5 153.50(18) . . . . ?
C3 C2 C6 C5 25.3(2) . . . . ?
C1 C2 C6 C5 -86.77(18) . . . . ?
C1 N1 C7 C6 25.7(2) . . . . ?
S2 N1 C7 C6 173.51(14) . . . . ?
C10 C6 C7 N1 -163.88(17) . . . . ?
C5 C6 C7 N1 74.1(2) . . . . ?
C2 C6 C7 N1 -33.3(2) . . . . ?
C5 C4 C8 C9 123.5(3) . . . . ?
C3 C4 C8 C9 -54.8(3) . . . . ?
C7 C6 C10 C15 -21.9(3) . . . . ?
C5 C6 C10 C15 102.0(2) . . . . ?
C2 C6 C10 C15 -145.3(2) . . . . ?
C7 C6 C10 C11 163.8(2) . . . . ?
C5 C6 C10 C11 -72.4(3) . . . . ?
C2 C6 C10 C11 40.4(3) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
C6 C10 C11 C12 175.4(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C16 179.8(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C16 C13 C14 C15 -180.0(3) . . . . ?
C11 C10 C15 C14 -1.0(4) . . . . ?
C6 C10 C15 C14 -175.6(2) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C3 C2 C17 C18 162.1(2) . . . . ?
C1 C2 C17 C18 -78.0(3) . . . . ?
C6 C2 C17 C18 38.2(3) . . . . ?
C3 C2 C17 C22 -23.2(3) . . . . ?
C1 C2 C17 C22 96.8(2) . . . . ?
C6 C2 C17 C22 -147.0(2) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C2 C17 C18 C19 174.3(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C2 C17 C22 C21 -174.7(2) . . . . ?
C5 S1 C23 C24 -139.7(2) . . . . ?
C5 S1 C23 C28 41.4(2) . . . . ?
C28 C23 C24 C25 -0.6(5) . . . . ?
S1 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C24 C25 C26 C29 179.7(3) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C29 C26 C27 C28 -179.6(3) . . . . ?
C26 C27 C28 C23 -0.5(4) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
S1 C23 C28 C27 179.6(2) . . . . ?
O1 S2 C30 C35 164.77(19) . . . . ?
O2 S2 C30 C35 32.8(2) . . . . ?
N1 S2 C30 C35 -81.1(2) . . . . ?
O1 S2 C30 C31 -18.4(2) . . . . ?
O2 S2 C30 C31 -150.36(19) . . . . ?
N1 S2 C30 C31 95.7(2) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
S2 C30 C31 C32 -176.15(19) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C31 C32 C33 C36 -179.9(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C36 C33 C34 C35 178.5(3) . . . . ?
C33 C34 C35 C30 1.8(4) . . . . ?
C31 C30 C35 C34 -2.1(4) . . . . ?
S2 C30 C35 C34 174.73(19) . . . . ?

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
C28 H28 N1 0.94 2.62 3.534(3) 163.9 .
C1 H1A O2 0.98 2.58 3.544(3) 169.0 2_665

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4



