# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc25n8mr
_database_code_depnum_ccdc_archive 'CCDC 2015484'
loop_
_audit_author_name
_audit_author_address
kumaran
;university of madras
India
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 N2 O3 S'
_chemical_formula_sum            'C37 H38 N2 O3 S'
_chemical_formula_weight         590.75

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.3228(14)
_cell_length_b                   13.5824(12)
_cell_length_c                   19.942(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.136(3)
_cell_angle_gamma                90
_cell_volume                     3236.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4302
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.75

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.98
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   SADABS-2012/1
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33724
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         25.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6033
_reflns_number_gt                3253
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0477P)²+0.6612P] 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         6033
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3718(2) 0.41091(19) 0.02968(14) 0.0426(7) Uani 1 1 d . . . . .
C2 C 0.3927(3) 0.3966(2) -0.03404(16) 0.0619(9) Uani 1 1 d . . . . .
H2 H 0.4311 0.3407 -0.0423 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3569(4) 0.4647(3) -0.08568(19) 0.0839(12) Uani 1 1 d . . . . .
H3 H 0.3710 0.4546 -0.1289 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3017(4) 0.5456(3) -0.0742(2) 0.0928(13) Uani 1 1 d . . . . .
H4 H 0.2778 0.5910 -0.1096 0.111 Uiso 1 1 calc R U . . .
C5 C 0.2802(3) 0.5623(2) -0.0105(2) 0.0854(12) Uani 1 1 d . . . . .
H5 H 0.2426 0.6189 -0.0029 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3153(3) 0.4938(2) 0.04224(18) 0.0676(10) Uani 1 1 d . . . . .
H6 H 0.3009 0.5038 0.0854 0.081 Uiso 1 1 calc R U . . .
C7 C 0.2207(2) 0.28775(18) 0.13054(13) 0.0391(7) Uani 1 1 d . . . . .
H7 H 0.2357 0.3315 0.1676 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1217(2) 0.24371(17) 0.10581(12) 0.0343(7) Uani 1 1 d . . . . .
C9 C 0.1330(2) 0.18587(17) 0.04681(12) 0.0355(7) Uani 1 1 d . . . . .
C10 C 0.2416(2) 0.19762(17) 0.03898(12) 0.0365(7) Uani 1 1 d . . . . .
C11 C 0.2793(3) 0.15275(19) -0.01375(13) 0.0473(8) Uani 1 1 d . . . . .
H11 H 0.3519 0.1615 -0.0184 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2034(3) 0.0948(2) -0.05864(14) 0.0534(9) Uani 1 1 d . . . . .
H12 H 0.2256 0.0636 -0.0946 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0949(3) 0.0811(2) -0.05233(14) 0.0525(8) Uani 1 1 d . . . . .
H13 H 0.0460 0.0418 -0.0842 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0585(3) 0.12481(18) 0.00057(13) 0.0433(7) Uani 1 1 d . . . . .
H14 H -0.0137 0.1141 0.0055 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0198(2) 0.25004(17) 0.13450(13) 0.0371(7) Uani 1 1 d . . . . .
H15 H -0.0446 0.2612 0.0954 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0287(2) 0.33886(17) 0.18236(13) 0.0350(7) Uani 1 1 d . . . . .
C17 C 0.0190(2) 0.43238(18) 0.15411(14) 0.0399(7) Uani 1 1 d . . . . .
H17 H -0.0028 0.4388 0.1063 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0405(2) 0.51734(18) 0.19416(14) 0.0402(7) Uani 1 1 d . . . . .
C19 C 0.0725(2) 0.50373(18) 0.26639(14) 0.0383(7) Uani 1 1 d . . . . .
C20 C 0.0791(2) 0.41107(18) 0.29770(13) 0.0369(7) Uani 1 1 d . . . . .
C21 C 0.0572(2) 0.32986(18) 0.25334(13) 0.0363(7) Uani 1 1 d . . . . .
H21 H 0.0621 0.2671 0.2725 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1123(3) 0.39573(19) 0.37657(14) 0.0445(7) Uani 1 1 d . . . . .
C23 C 0.1021(3) 0.2873(2) 0.39608(15) 0.0676(10) Uani 1 1 d . . . . .
H23A H 0.1213 0.2808 0.4455 0.101 Uiso 1 1 calc R U . . .
H23B H 0.1521 0.2480 0.3771 0.101 Uiso 1 1 calc R U . . .
H23C H 0.0266 0.2653 0.3778 0.101 Uiso 1 1 calc R U . . .
C24 C 0.0358(3) 0.4533(2) 0.41328(15) 0.0655(10) Uani 1 1 d . . . . .
H24A H 0.0572 0.4396 0.4620 0.098 Uiso 1 1 calc R U . . .
H24B H -0.0405 0.4335 0.3950 0.098 Uiso 1 1 calc R U . . .
H24C H 0.0429 0.5225 0.4058 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2349(3) 0.4264(2) 0.40589(16) 0.0646(9) Uani 1 1 d . . . . .
H25A H 0.2554 0.4150 0.4549 0.097 Uiso 1 1 calc R U . . .
H25B H 0.2434 0.4950 0.3969 0.097 Uiso 1 1 calc R U . . .
H25C H 0.2824 0.3883 0.3842 0.097 Uiso 1 1 calc R U . . .
C26 C 0.0307(3) 0.62030(18) 0.16029(15) 0.0499(8) Uani 1 1 d . . . . .
C27 C -0.0068(3) 0.6126(2) 0.08138(16) 0.0815(12) Uani 1 1 d . . . . .
H27A H -0.0119 0.6774 0.0616 0.122 Uiso 1 1 calc R U . . .
H27B H -0.0786 0.5812 0.0684 0.122 Uiso 1 1 calc R U . . .
H27C H 0.0468 0.5745 0.0647 0.122 Uiso 1 1 calc R U . . .
C28 C 0.1442(3) 0.6722(2) 0.17833(19) 0.0776(11) Uani 1 1 d . . . . .
H28A H 0.1381 0.7345 0.1550 0.116 Uiso 1 1 calc R U . . .
H28B H 0.1986 0.6320 0.1640 0.116 Uiso 1 1 calc R U . . .
H28C H 0.1673 0.6825 0.2274 0.116 Uiso 1 1 calc R U . . .
C29 C -0.0568(3) 0.6831(2) 0.18352(19) 0.0819(12) Uani 1 1 d . . . . .
H29A H -0.0657 0.7447 0.1592 0.123 Uiso 1 1 calc R U . . .
H29B H -0.0326 0.6952 0.2323 0.123 Uiso 1 1 calc R U . . .
H29C H -0.1271 0.6489 0.1736 0.123 Uiso 1 1 calc R U . . .
C30 C -0.0004(2) 0.15431(17) 0.16796(12) 0.0348(7) Uani 1 1 d . . . . .
C31 C 0.0774(2) 0.08519(18) 0.19618(13) 0.0406(7) Uani 1 1 d . . . . .
H31 H 0.1526 0.0876 0.1957 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0830(2) 0.03186(18) 0.21670(13) 0.0378(7) Uani 1 1 d . . . . .
C33 C -0.1042(2) 0.12155(18) 0.18040(13) 0.0368(7) Uani 1 1 d . . . . .
C34 C -0.2129(3) 0.1580(2) 0.16413(15) 0.0556(8) Uani 1 1 d . . . . .
H34 H -0.2292 0.2170 0.1401 0.067 Uiso 1 1 calc R U . . .
C35 C -0.2958(3) 0.1066(3) 0.18368(18) 0.0668(9) Uani 1 1 d . . . . .
H35 H -0.3685 0.1310 0.1728 0.080 Uiso 1 1 calc R U . . .
C36 C -0.2723(3) 0.0179(3) 0.21980(16) 0.0616(9) Uani 1 1 d . . . . .
H36 H -0.3297 -0.0154 0.2329 0.074 Uiso 1 1 calc R U . . .
C37 C -0.1675(3) -0.0208(2) 0.23623(13) 0.0484(8) Uani 1 1 d . . . . .
H37 H -0.1526 -0.0803 0.2597 0.058 Uiso 1 1 calc R U . . .
N1 N 0.29901(18) 0.25940(14) 0.09333(10) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.0281(2) 0.01114(15) 0.22546(11) 0.0458(6) Uani 1 1 d . . . . .
H2A H 0.0618 -0.0400 0.2460 0.055 Uiso 1 1 calc R U . . .
O1 O 0.48980(16) 0.25705(14) 0.07419(10) 0.0575(6) Uani 1 1 d . . . . .
O2 O 0.44138(17) 0.36961(14) 0.16013(9) 0.0586(6) Uani 1 1 d . . . . .
O3 O 0.09878(18) 0.58750(13) 0.30602(10) 0.0629(6) Uani 1 1 d . . . . .
H3A H 0.1180 0.5722 0.3470 0.094 Uiso 1 1 calc R U . . .
S1 S 0.41333(6) 0.32240(5) 0.09411(4) 0.0441(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(4) . ?
C1 C6 1.378(4) . ?
C1 S1 1.743(3) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.341(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.339(3) . ?
C7 N1 1.408(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.449(3) . ?
C8 C15 1.504(3) . ?
C9 C10 1.394(4) . ?
C9 C14 1.403(3) . ?
C10 C11 1.389(3) . ?
C10 N1 1.416(3) . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C30 1.510(3) . ?
C15 C16 1.525(3) . ?
C15 H15 0.9800 . ?
C16 C21 1.378(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(4) . ?
C18 C26 1.545(3) . ?
C19 O3 1.378(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.398(3) . ?
C20 C22 1.540(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.536(4) . ?
C22 C25 1.538(4) . ?
C22 C24 1.540(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.528(4) . ?
C26 C27 1.531(4) . ?
C26 C29 1.534(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.362(4) . ?
C30 C33 1.431(4) . ?
C31 N2 1.377(3) . ?
C31 H31 0.9300 . ?
C32 N2 1.366(3) . ?
C32 C37 1.395(4) . ?
C32 C33 1.409(3) . ?
C33 C34 1.390(4) . ?
C34 C35 1.371(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N1 S1 1.645(2) . ?
N2 H2A 0.8600 . ?
O1 S1 1.4201(19) . ?
O2 S1 1.4289(18) . ?
O3 H3A 0.8200 . ?

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
C2 C1 C6 120.1(3) . . ?
C2 C1 S1 119.8(2) . . ?
C6 C1 S1 120.0(2) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 N1 111.3(2) . . ?
C8 C7 H7 124.3 . . ?
N1 C7 H7 124.3 . . ?
C7 C8 C9 106.4(2) . . ?
C7 C8 C15 127.1(2) . . ?
C9 C8 C15 126.5(2) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C8 108.3(2) . . ?
C14 C9 C8 132.6(3) . . ?
C11 C10 C9 122.8(2) . . ?
C11 C10 N1 130.0(3) . . ?
C9 C10 N1 107.2(2) . . ?
C12 C11 C10 116.4(3) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
C8 C15 C30 111.3(2) . . ?
C8 C15 C16 110.1(2) . . ?
C30 C15 C16 113.5(2) . . ?
C8 C15 H15 107.2 . . ?
C30 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C21 C16 C17 118.4(2) . . ?
C21 C16 C15 122.3(2) . . ?
C17 C16 C15 119.1(2) . . ?
C16 C17 C18 122.9(2) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 116.4(2) . . ?
C17 C18 C26 121.1(2) . . ?
C19 C18 C26 122.5(2) . . ?
O3 C19 C20 120.5(2) . . ?
O3 C19 C18 116.5(2) . . ?
C20 C19 C18 123.1(2) . . ?
C21 C20 C19 116.5(2) . . ?
C21 C20 C22 120.1(2) . . ?
C19 C20 C22 123.4(2) . . ?
C16 C21 C20 122.8(2) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C25 107.2(2) . . ?
C23 C22 C20 111.8(2) . . ?
C25 C22 C20 110.0(2) . . ?
C23 C22 C24 105.6(2) . . ?
C25 C22 C24 109.9(2) . . ?
C20 C22 C24 112.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 107.6(3) . . ?
C28 C26 C29 110.1(3) . . ?
C27 C26 C29 106.9(3) . . ?
C28 C26 C18 110.2(2) . . ?
C27 C26 C18 111.1(2) . . ?
C29 C26 C18 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C31 C30 C33 106.4(2) . . ?
C31 C30 C15 126.9(3) . . ?
C33 C30 C15 126.6(2) . . ?
C30 C31 N2 109.8(3) . . ?
C30 C31 H31 125.1 . . ?
N2 C31 H31 125.1 . . ?
N2 C32 C37 130.7(3) . . ?
N2 C32 C33 107.3(2) . . ?
C37 C32 C33 122.0(3) . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 C30 134.4(2) . . ?
C32 C33 C30 107.3(2) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C32 117.7(3) . . ?
C36 C37 H37 121.2 . . ?
C32 C37 H37 121.2 . . ?
C7 N1 C10 106.7(2) . . ?
C7 N1 S1 123.29(17) . . ?
C10 N1 S1 125.59(17) . . ?
C32 N2 C31 109.1(2) . . ?
C32 N2 H2A 125.4 . . ?
C31 N2 H2A 125.4 . . ?
C19 O3 H3A 109.5 . . ?
O1 S1 O2 120.70(13) . . ?
O1 S1 N1 107.31(11) . . ?
O2 S1 N1 104.83(11) . . ?
O1 S1 C1 108.68(13) . . ?
O2 S1 C1 109.34(12) . . ?
N1 S1 C1 104.80(12) . . ?

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
C6 C1 C2 C3 -0.3(5) . . . . ?
S1 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
S1 C1 C6 C5 -178.3(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
N1 C7 C8 C9 -2.5(3) . . . . ?
N1 C7 C8 C15 175.7(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C15 C8 C9 C10 -177.8(2) . . . . ?
C7 C8 C9 C14 -179.9(3) . . . . ?
C15 C8 C9 C14 1.8(4) . . . . ?
C14 C9 C10 C11 1.2(4) . . . . ?
C8 C9 C10 C11 -179.0(2) . . . . ?
C14 C9 C10 N1 -178.0(2) . . . . ?
C8 C9 C10 N1 1.7(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
N1 C10 C11 C12 178.8(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C9 1.7(4) . . . . ?
C10 C9 C14 C13 -2.0(4) . . . . ?
C8 C9 C14 C13 178.4(2) . . . . ?
C7 C8 C15 C30 -108.6(3) . . . . ?
C9 C8 C15 C30 69.3(3) . . . . ?
C7 C8 C15 C16 18.2(4) . . . . ?
C9 C8 C15 C16 -163.9(2) . . . . ?
C8 C15 C16 C21 -102.7(3) . . . . ?
C30 C15 C16 C21 22.8(4) . . . . ?
C8 C15 C16 C17 70.6(3) . . . . ?
C30 C15 C16 C17 -163.9(2) . . . . ?
C21 C16 C17 C18 2.3(4) . . . . ?
C15 C16 C17 C18 -171.3(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C26 178.8(3) . . . . ?
C17 C18 C19 O3 177.1(2) . . . . ?
C26 C18 C19 O3 -2.2(4) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
C26 C18 C19 C20 178.5(3) . . . . ?
O3 C19 C20 C21 -176.4(2) . . . . ?
C18 C19 C20 C21 2.9(4) . . . . ?
O3 C19 C20 C22 1.6(4) . . . . ?
C18 C19 C20 C22 -179.0(3) . . . . ?
C17 C16 C21 C20 -1.5(4) . . . . ?
C15 C16 C21 C20 171.9(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C22 C20 C21 C16 -179.1(2) . . . . ?
C21 C20 C22 C23 -7.2(4) . . . . ?
C19 C20 C22 C23 174.8(3) . . . . ?
C21 C20 C22 C25 111.8(3) . . . . ?
C19 C20 C22 C25 -66.2(3) . . . . ?
C21 C20 C22 C24 -125.6(3) . . . . ?
C19 C20 C22 C24 56.5(4) . . . . ?
C17 C18 C26 C28 -117.7(3) . . . . ?
C19 C18 C26 C28 61.5(4) . . . . ?
C17 C18 C26 C27 1.4(4) . . . . ?
C19 C18 C26 C27 -179.4(3) . . . . ?
C17 C18 C26 C29 120.1(3) . . . . ?
C19 C18 C26 C29 -60.6(4) . . . . ?
C8 C15 C30 C31 26.1(3) . . . . ?
C16 C15 C30 C31 -98.7(3) . . . . ?
C8 C15 C30 C33 -158.4(2) . . . . ?
C16 C15 C30 C33 76.7(3) . . . . ?
C33 C30 C31 N2 0.1(3) . . . . ?
C15 C30 C31 N2 176.2(2) . . . . ?
N2 C32 C33 C34 179.1(2) . . . . ?
C37 C32 C33 C34 0.3(4) . . . . ?
N2 C32 C33 C30 -0.3(3) . . . . ?
C37 C32 C33 C30 -179.1(2) . . . . ?
C31 C30 C33 C34 -179.1(3) . . . . ?
C15 C30 C33 C34 4.7(4) . . . . ?
C31 C30 C33 C32 0.2(3) . . . . ?
C15 C30 C33 C32 -176.0(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C30 C33 C34 C35 179.3(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C32 0.9(4) . . . . ?
N2 C32 C37 C36 -179.3(3) . . . . ?
C33 C32 C37 C36 -0.8(4) . . . . ?
C8 C7 N1 C10 3.6(3) . . . . ?
C8 C7 N1 S1 161.08(18) . . . . ?
C11 C10 N1 C7 177.7(2) . . . . ?
C9 C10 N1 C7 -3.2(3) . . . . ?
C11 C10 N1 S1 20.9(4) . . . . ?
C9 C10 N1 S1 -159.95(18) . . . . ?
C37 C32 N2 C31 179.0(3) . . . . ?
C33 C32 N2 C31 0.3(3) . . . . ?
C30 C31 N2 C32 -0.2(3) . . . . ?
C7 N1 S1 O1 158.5(2) . . . . ?
C10 N1 S1 O1 -48.3(2) . . . . ?
C7 N1 S1 O2 29.1(2) . . . . ?
C10 N1 S1 O2 -177.8(2) . . . . ?
C7 N1 S1 C1 -86.0(2) . . . . ?
C10 N1 S1 C1 67.1(2) . . . . ?
C2 C1 S1 O1 14.6(3) . . . . ?
C6 C1 S1 O1 -167.3(2) . . . . ?
C2 C1 S1 O2 148.2(2) . . . . ?
C6 C1 S1 O2 -33.7(3) . . . . ?
C2 C1 S1 N1 -99.9(3) . . . . ?
C6 C1 S1 N1 78.3(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
C11 H11 O1 0.93 2.54 3.097(4) 118.8 .
N2 H2A O2 0.86 2.25 2.937(3) 137.1 2_545

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.047



