# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
# 
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data_20181024cz_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc23qy71
_database_code_depnum_ccdc_archive 'CCDC 1958463'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.orglett.9b03449 2019
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 N2 O3 S'
_chemical_formula_weight         526.67

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/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                   9.8161(5)
_cell_length_b                   17.3216(10)
_cell_length_c                   16.6079(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.516(2)
_cell_angle_gamma                90
_cell_volume                     2821.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            19950
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.352
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4979
_reflns_number_gt                4115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.2719P] 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         4979
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.47169(17) 0.66586(10) 0.77874(10) 0.0234(4) Uani 1 1 d . . . . .
H1 H 0.472793 0.720126 0.770488 0.028 Uiso 1 1 calc R U . . .
C2 C 0.59099(18) 0.62801(10) 0.80304(10) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.673312 0.656304 0.811388 0.031 Uiso 1 1 calc R U . . .
C3 C 0.58998(18) 0.54898(10) 0.81510(10) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.671671 0.523023 0.831784 0.033 Uiso 1 1 calc R U . . .
C4 C 0.47031(18) 0.50775(10) 0.80290(10) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.469826 0.453461 0.811029 0.032 Uiso 1 1 calc R U . . .
C5 C 0.35075(18) 0.54572(10) 0.77875(10) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.268650 0.517167 0.770672 0.028 Uiso 1 1 calc R U . . .
C6 C 0.35003(17) 0.62505(10) 0.76629(10) 0.0202(4) Uani 1 1 d . . . . .
C7 C 0.22122(17) 0.66713(10) 0.73927(10) 0.0220(4) Uani 1 1 d . . . . .
H7A H 0.150469 0.628930 0.722593 0.026 Uiso 1 1 calc R U . . .
H7B H 0.187221 0.696863 0.785173 0.026 Uiso 1 1 calc R U . . .
C8 C 0.12617(16) 0.77199(10) 0.66001(10) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.041003 0.741298 0.658077 0.026 Uiso 1 1 calc R U . . .
H8B H 0.132433 0.798676 0.607586 0.026 Uiso 1 1 calc R U . . .
C9 C 0.11999(17) 0.83151(9) 0.72640(10) 0.0208(4) Uani 1 1 d . . . . .
C10 C -0.00243(18) 0.84822(11) 0.76168(11) 0.0307(4) Uani 1 1 d . . . . .
H10 H -0.082332 0.820152 0.745852 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0090(2) 0.90545(12) 0.81974(12) 0.0379(5) Uani 1 1 d . . . . .
H11 H -0.093591 0.916491 0.842963 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1055(2) 0.94639(11) 0.84405(11) 0.0331(5) Uani 1 1 d . . . . .
H12 H 0.100177 0.985977 0.883373 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2287(2) 0.92930(10) 0.81063(11) 0.0302(4) Uani 1 1 d . . . . .
H13 H 0.308758 0.956678 0.827656 0.036 Uiso 1 1 calc R U . . .
C14 C 0.23541(18) 0.87240(10) 0.75243(11) 0.0260(4) Uani 1 1 d . . . . .
H14 H 0.320446 0.861105 0.729900 0.031 Uiso 1 1 calc R U . . .
C15 C 0.26816(16) 0.67557(9) 0.59886(10) 0.0201(4) Uani 1 1 d . . . . .
H15A H 0.182554 0.649718 0.580168 0.024 Uiso 1 1 calc R U . . .
H15B H 0.336588 0.634974 0.611921 0.024 Uiso 1 1 calc R U . . .
C16 C 0.31828(16) 0.72507(9) 0.53177(10) 0.0182(4) Uani 1 1 d . . . . .
C17 C 0.44026(16) 0.77528(9) 0.55449(10) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.420107 0.804179 0.604717 0.022 Uiso 1 1 calc R U . . .
C18 C 0.38843(19) 0.89728(10) 0.49721(11) 0.0291(4) Uani 1 1 d . . . . .
H18A H 0.292868 0.883640 0.484978 0.044 Uiso 1 1 calc R U . . .
H18B H 0.418403 0.934809 0.457537 0.044 Uiso 1 1 calc R U . . .
H18C H 0.397437 0.919887 0.551278 0.044 Uiso 1 1 calc R U . . .
C19 C 0.59206(15) 0.66523(9) 0.51646(10) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.59048(16) 0.67787(10) 0.43373(10) 0.0206(4) Uani 1 1 d . . . . .
H20 H 0.569940 0.727670 0.412517 0.025 Uiso 1 1 calc R U . . .
C21 C 0.61905(17) 0.61741(10) 0.38230(11) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.616006 0.625378 0.325652 0.029 Uiso 1 1 calc R U . . .
C22 C 0.65194(17) 0.54557(10) 0.41374(11) 0.0250(4) Uani 1 1 d . . . . .
H22 H 0.672386 0.504303 0.378586 0.030 Uiso 1 1 calc R U . . .
C23 C 0.65523(17) 0.53347(10) 0.49602(11) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.678940 0.484080 0.517179 0.030 Uiso 1 1 calc R U . . .
C24 C 0.62415(16) 0.59297(9) 0.54782(11) 0.0213(4) Uani 1 1 d . . . . .
H24 H 0.624801 0.584348 0.604328 0.026 Uiso 1 1 calc R U . . .
C25 C 0.78332(16) 0.81962(10) 0.54825(10) 0.0201(4) Uani 1 1 d . . . . .
C26 C 0.86321(16) 0.77985(10) 0.49492(11) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.873694 0.725459 0.499173 0.028 Uiso 1 1 calc R U . . .
C27 C 0.92730(17) 0.82050(10) 0.43552(11) 0.0257(4) Uani 1 1 d . . . . .
H27 H 0.980441 0.793334 0.398371 0.031 Uiso 1 1 calc R U . . .
C28 C 0.91534(16) 0.90044(10) 0.42921(11) 0.0239(4) Uani 1 1 d . . . . .
C29 C 0.83810(17) 0.93882(10) 0.48501(11) 0.0263(4) Uani 1 1 d . . . . .
H29 H 0.831505 0.993504 0.482717 0.032 Uiso 1 1 calc R U . . .
C30 C 0.77077(17) 0.89935(10) 0.54363(11) 0.0240(4) Uani 1 1 d . . . . .
H30 H 0.716582 0.926418 0.580319 0.029 Uiso 1 1 calc R U . . .
C31 C 0.98214(19) 0.94364(11) 0.36276(12) 0.0341(5) Uani 1 1 d . . . . .
H31A H 0.965476 0.999090 0.368672 0.051 Uiso 1 1 calc R U . . .
H31B H 0.943835 0.926109 0.310421 0.051 Uiso 1 1 calc R U . . .
H31C H 1.080546 0.933807 0.365970 0.051 Uiso 1 1 calc R U . . .
C32 C 0.26163(17) 0.72458(10) 0.45817(10) 0.0246(4) Uani 1 1 d . . . . .
H32A H 0.185780 0.691990 0.445686 0.030 Uiso 1 1 calc R U . . .
H32B H 0.296733 0.756817 0.417705 0.030 Uiso 1 1 calc R U . . .
N1 N 0.24321(13) 0.71985(7) 0.67206(8) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.56084(13) 0.72672(7) 0.57161(8) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.77922(11) 0.70689(7) 0.65006(7) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.63726(12) 0.82188(7) 0.67552(7) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.47060(11) 0.82977(6) 0.49410(7) 0.0222(3) Uani 1 1 d . . . . .
S1 S 0.69266(4) 0.76772(2) 0.62027(2) 0.01959(12) 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 1.387(2) . ?
C1 C6 1.395(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.511(2) . ?
C7 N1 1.465(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.468(2) . ?
C8 C9 1.513(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.389(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N1 1.467(2) . ?
C15 C16 1.506(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C32 1.320(2) . ?
C16 C17 1.514(2) . ?
C17 O3 1.4184(19) . ?
C17 N2 1.470(2) . ?
C17 H17 1.0000 . ?
C18 O3 1.423(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.387(2) . ?
C19 C20 1.391(2) . ?
C19 N2 1.446(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(2) . ?
C25 C26 1.391(2) . ?
C25 S1 1.7674(17) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 C31 1.507(2) . ?
C29 C30 1.382(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
N2 S1 1.6552(13) . ?
O1 S1 1.4284(12) . ?
O2 S1 1.4358(12) . ?

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 120.66(16) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C3 C2 C1 119.91(17) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.10(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.97(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.66(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 118.70(16) . . ?
C5 C6 C7 121.34(15) . . ?
C1 C6 C7 119.95(15) . . ?
N1 C7 C6 112.19(13) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 112.09(13) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 118.09(16) . . ?
C14 C9 C8 121.08(15) . . ?
C10 C9 C8 120.81(15) . . ?
C11 C10 C9 120.64(17) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.70(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.30(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.08(18) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.17(17) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
N1 C15 C16 112.80(13) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C32 C16 C15 122.92(15) . . ?
C32 C16 C17 122.05(15) . . ?
C15 C16 C17 115.04(13) . . ?
O3 C17 N2 108.98(12) . . ?
O3 C17 C16 113.22(13) . . ?
N2 C17 C16 109.92(13) . . ?
O3 C17 H17 108.2 . . ?
N2 C17 H17 108.2 . . ?
C16 C17 H17 108.2 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.38(15) . . ?
C24 C19 N2 118.54(14) . . ?
C20 C19 N2 121.08(14) . . ?
C21 C20 C19 119.70(15) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.80(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.35(16) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.35(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.40(16) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 120.57(16) . . ?
C30 C25 S1 119.81(13) . . ?
C26 C25 S1 119.59(13) . . ?
C27 C26 C25 119.21(16) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.29(16) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.12(16) . . ?
C29 C28 C31 121.17(16) . . ?
C27 C28 C31 120.71(16) . . ?
C30 C29 C28 121.61(16) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 119.16(16) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C32 H32A 120.0 . . ?
C16 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
C7 N1 C15 109.94(12) . . ?
C7 N1 C8 110.28(12) . . ?
C15 N1 C8 111.51(13) . . ?
C19 N2 C17 119.35(12) . . ?
C19 N2 S1 116.25(10) . . ?
C17 N2 S1 117.04(11) . . ?
C17 O3 C18 112.59(12) . . ?
O1 S1 O2 119.79(7) . . ?
O1 S1 N2 107.03(7) . . ?
O2 S1 N2 106.41(7) . . ?
O1 S1 C25 107.46(7) . . ?
O2 S1 C25 108.44(8) . . ?
N2 S1 C25 107.09(7) . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_20190415ZH_CZ_JDQ3187_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2226527'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 Br N2 O3 S'
_chemical_formula_weight         605.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.6485(3)
_cell_length_b                   13.5819(4)
_cell_length_c                   22.0979(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2895.82(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      53.86

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.904
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16873
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         53.857
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5124
_reflns_number_gt                4959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.963

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+0.3867P] 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_abs_structure_details 
;
 Flack x determined using 2046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5124
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Br1 Br 0.33496(3) 0.74701(3) 0.90478(2) 0.04497(12) Uani 1 1 d . . . . .
C1 C 0.3069(3) 0.70215(17) 0.69696(11) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.1872(3) 0.71817(18) 0.73004(13) 0.0318(6) Uani 1 1 d . . . . .
H2 H 0.099798 0.719355 0.710255 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1949(3) 0.73245(19) 0.79192(12) 0.0333(6) Uani 1 1 d . . . . .
H3 H 0.113363 0.744341 0.814856 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3226(3) 0.72918(18) 0.81986(12) 0.0305(6) Uani 1 1 d . . . . .
C5 C 0.4428(3) 0.71187(19) 0.78765(12) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.529693 0.708945 0.807757 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4347(3) 0.69878(18) 0.72530(12) 0.0284(5) Uani 1 1 d . . . . .
H6 H 0.516398 0.687594 0.702329 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4349(3) 0.85815(18) 0.60430(13) 0.0349(6) Uani 1 1 d . . . . .
C8 C 0.4480(4) 0.91532(19) 0.65625(14) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.371028 0.925348 0.682360 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5765(4) 0.9577(2) 0.66922(14) 0.0431(8) Uani 1 1 d . . . . .
H9 H 0.586581 0.996376 0.704748 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6887(4) 0.9446(2) 0.63172(15) 0.0445(8) Uani 1 1 d . . . . .
C11 C 0.6714(4) 0.8901(2) 0.57896(14) 0.0462(8) Uani 1 1 d . . . . .
H11 H 0.747437 0.882618 0.552011 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5462(4) 0.8467(2) 0.56498(13) 0.0411(7) Uani 1 1 d . . . . .
H12 H 0.536115 0.809418 0.528875 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8298(4) 0.9856(3) 0.64883(18) 0.0620(10) Uani 1 1 d . . . . .
H13A H 0.841821 1.050684 0.630465 0.093 Uiso 1 1 calc R U . . .
H13B H 0.902480 0.941178 0.634104 0.093 Uiso 1 1 calc R U . . .
H13C H 0.836280 0.991240 0.692947 0.093 Uiso 1 1 calc R U . . .
C14 C 0.3631(3) 0.60560(17) 0.60319(12) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.318534 0.595444 0.562809 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3436(3) 0.51214(17) 0.64005(11) 0.0280(5) Uani 1 1 d . . . . .
C16 C 0.4510(3) 0.4657(2) 0.66303(13) 0.0371(6) Uani 1 1 d . . . . .
H16A H 0.437563 0.408172 0.686798 0.045 Uiso 1 1 calc R U . . .
H16B H 0.542085 0.489593 0.655856 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5617(4) 0.5797(2) 0.54250(15) 0.0464(8) Uani 1 1 d . . . . .
H17A H 0.562183 0.508420 0.549381 0.070 Uiso 1 1 calc R U . . .
H17B H 0.656791 0.602723 0.536008 0.070 Uiso 1 1 calc R U . . .
H17C H 0.505516 0.594708 0.506721 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1972(3) 0.4777(2) 0.64987(12) 0.0309(6) Uani 1 1 d . . . . .
H18A H 0.199206 0.408501 0.663832 0.037 Uiso 1 1 calc R U . . .
H18B H 0.154867 0.517791 0.682419 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1202(4) 0.6362(2) 0.63702(19) 0.0547(9) Uani 1 1 d . . . . .
H19 H -0.104069 0.656187 0.596429 0.066 Uiso 1 1 calc R U . . .
C20 C -0.1708(4) 0.7038(3) 0.6802(3) 0.0766(14) Uani 1 1 d . . . . .
H20 H -0.191285 0.769434 0.668229 0.092 Uiso 1 1 calc R U . . .
C21 C -0.1905(4) 0.6763(4) 0.7384(3) 0.0803(15) Uani 1 1 d . . . . .
H21 H -0.221728 0.723258 0.767207 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1658(5) 0.5818(3) 0.7560(2) 0.0758(13) Uani 1 1 d . . . . .
H22 H -0.181014 0.562604 0.796822 0.091 Uiso 1 1 calc R U . . .
C23 C -0.1187(4) 0.5143(3) 0.71429(17) 0.0565(9) Uani 1 1 d . . . . .
H23 H -0.102516 0.448383 0.726790 0.068 Uiso 1 1 calc R U . . .
C24 C -0.0945(3) 0.5399(2) 0.65491(15) 0.0400(7) Uani 1 1 d . . . . .
C25 C -0.0368(3) 0.4664(2) 0.61038(14) 0.0406(7) Uani 1 1 d . . . . .
H25A H -0.046359 0.399350 0.627461 0.049 Uiso 1 1 calc R U . . .
H25B H -0.092063 0.469134 0.572669 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1578(3) 0.31055(19) 0.55626(11) 0.0293(5) Uani 1 1 d . . . . .
C27 C 0.0393(3) 0.2551(2) 0.54547(11) 0.0331(6) Uani 1 1 d . . . . .
H27 H -0.043242 0.287002 0.532648 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0401(3) 0.1536(2) 0.55322(14) 0.0411(7) Uani 1 1 d . . . . .
H28 H -0.041903 0.116678 0.546036 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1598(4) 0.1063(2) 0.57133(13) 0.0431(7) Uani 1 1 d . . . . .
H29 H 0.160606 0.036796 0.576325 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2783(3) 0.1605(2) 0.58214(13) 0.0416(7) Uani 1 1 d . . . . .
H30 H 0.360954 0.128325 0.594675 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2766(3) 0.2622(2) 0.57466(12) 0.0363(6) Uani 1 1 d . . . . .
H31 H 0.358475 0.299022 0.582332 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1576(3) 0.42123(18) 0.54570(12) 0.0323(6) Uani 1 1 d . . . . .
H32A H 0.253164 0.441406 0.535180 0.039 Uiso 1 1 calc R U . . .
H32B H 0.098625 0.434906 0.510003 0.039 Uiso 1 1 calc R U . . .
N1 N 0.2952(2) 0.68902(15) 0.63248(10) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.1096(2) 0.48421(15) 0.59567(10) 0.0306(5) Uani 1 1 d . . . . .
O1 O 0.2750(2) 0.76130(15) 0.53010(9) 0.0472(5) Uani 1 1 d . . . . .
O2 O 0.1701(2) 0.84703(14) 0.61779(11) 0.0491(5) Uani 1 1 d . . . . .
O3 O 0.50480(18) 0.62767(13) 0.59356(9) 0.0334(4) Uani 1 1 d . . . . .
S1 S 0.28095(8) 0.79178(5) 0.59215(3) 0.03613(17) 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
Br1 C4 1.896(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.383(4) . ?
C1 N1 1.440(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(4) . ?
C7 C8 1.392(4) . ?
C7 S1 1.758(3) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 C13 1.519(5) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.416(3) . ?
C14 N1 1.460(3) . ?
C14 C15 1.520(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.315(4) . ?
C15 C18 1.503(4) . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 O3 1.414(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.469(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.389(5) . ?
C19 C20 1.412(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.508(4) . ?
C25 N2 1.470(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.383(4) . ?
C26 C27 1.389(4) . ?
C26 C32 1.521(4) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N2 1.471(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N1 S1 1.662(2) . ?
O1 S1 1.433(2) . ?
O2 S1 1.424(2) . ?

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 120.6(2) . . ?
C2 C1 N1 118.4(2) . . ?
C6 C1 N1 120.9(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 Br1 119.70(19) . . ?
C5 C4 Br1 118.64(19) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C7 C8 120.5(3) . . ?
C12 C7 S1 120.0(2) . . ?
C8 C7 S1 119.3(2) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C13 120.6(3) . . ?
C11 C10 C13 120.7(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 N1 109.6(2) . . ?
O3 C14 C15 112.1(2) . . ?
N1 C14 C15 110.8(2) . . ?
O3 C14 H14 108.1 . . ?
N1 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C16 C15 C18 122.4(2) . . ?
C16 C15 C14 120.7(3) . . ?
C18 C15 C14 116.9(2) . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C15 113.9(2) . . ?
N2 C18 H18A 108.8 . . ?
C15 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C15 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 118.6(3) . . ?
C23 C24 C25 121.2(3) . . ?
C19 C24 C25 120.2(3) . . ?
N2 C25 C24 113.0(2) . . ?
N2 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 118.4(2) . . ?
C31 C26 C32 121.0(2) . . ?
C27 C26 C32 120.6(3) . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N2 C32 C26 117.4(2) . . ?
N2 C32 H32A 108.0 . . ?
C26 C32 H32A 108.0 . . ?
N2 C32 H32B 108.0 . . ?
C26 C32 H32B 108.0 . . ?
H32A C32 H32B 107.2 . . ?
C1 N1 C14 120.0(2) . . ?
C1 N1 S1 115.66(16) . . ?
C14 N1 S1 116.82(17) . . ?
C18 N2 C32 113.3(2) . . ?
C18 N2 C25 111.3(2) . . ?
C32 N2 C25 111.9(2) . . ?
C17 O3 C14 113.4(2) . . ?
O2 S1 O1 120.17(14) . . ?
O2 S1 N1 106.94(12) . . ?
O1 S1 N1 105.89(12) . . ?
O2 S1 C7 107.67(13) . . ?
O1 S1 C7 109.16(14) . . ?
N1 S1 C7 106.20(12) . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.036

