# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bww19290
_database_code_depnum_ccdc_archive 'CCDC 2023841'
loop_
_audit_author_name
_audit_author_address
'biming mao'
;cau
China
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N3 O4 S, C3 H7'
_chemical_formula_sum            'C31 H34 N3 O4 S'
_chemical_formula_weight         544.67
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.928(2)
_cell_length_b                   11.674(2)
_cell_length_c                   12.353(3)
_cell_angle_alpha                81.04(3)
_cell_angle_beta                 82.19(3)
_cell_angle_gamma                78.40(3)
_cell_volume                     1377.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.6787
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5698
_reflns_number_total             6250
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.0058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.21417(5) 0.35276(4) -0.14572(4) 0.02404(13) Uani 1 1 d . . . . .
O1 O 0.19033(16) 0.46343(12) -0.10250(13) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.30927(16) 0.33317(14) -0.24159(12) 0.0336(4) Uani 1 1 d . . . . .
O3 O 0.19448(15) 0.00188(13) -0.12379(12) 0.0292(3) Uani 1 1 d . . . . .
O4 O 0.39647(15) 0.03152(12) 0.17092(12) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.26984(17) 0.25239(14) -0.04597(13) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.07630(18) 0.12417(16) 0.31725(14) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.21371(17) 0.06086(15) 0.30805(13) 0.0253(4) Uani 1 1 d . . . . .
C1 C -0.3422(2) 0.2658(2) -0.2278(2) 0.0411(6) Uani 1 1 d . . . . .
H1A H -0.365029 0.197235 -0.177271 0.062 Uiso 1 1 calc GR . . . .
H1B H -0.338538 0.250566 -0.304090 0.062 Uiso 1 1 calc GR . . . .
H1C H -0.413129 0.335324 -0.215017 0.062 Uiso 1 1 calc GR . . . .
C2 C -0.2035(2) 0.28755(18) -0.20801(18) 0.0295(4) Uani 1 1 d . . . . .
C3 C -0.1947(2) 0.36701(19) -0.13803(18) 0.0299(4) Uani 1 1 d . . . . .
H3 H -0.277132 0.408098 -0.102528 0.036 Uiso 1 1 calc R . . . .
C4 C -0.0678(2) 0.38777(18) -0.11876(17) 0.0272(4) Uani 1 1 d . . . . .
H4 H -0.063256 0.442075 -0.070109 0.033 Uiso 1 1 calc R . . . .
C5 C 0.0526(2) 0.32822(17) -0.17144(16) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.0467(2) 0.24810(19) -0.24208(18) 0.0311(5) Uani 1 1 d . . . . .
H6 H 0.129266 0.207683 -0.278037 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0809(2) 0.2278(2) -0.25949(19) 0.0339(5) Uani 1 1 d . . . . .
H7 H -0.085342 0.172477 -0.307134 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3386(2) 0.13343(16) -0.06898(16) 0.0225(4) Uani 1 1 d . . . . .
H8A H 0.420914 0.107443 -0.028104 0.027 Uiso 1 1 calc R . . . .
H8B H 0.370047 0.135426 -0.148698 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2413(2) 0.04645(17) -0.03531(16) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.2889(2) -0.07682(18) -0.05346(18) 0.0292(4) Uani 1 1 d . . . . .
H10A H 0.385959 -0.100357 -0.085000 0.035 Uiso 1 1 calc R . . . .
H10B H 0.251793 -0.138162 0.000194 0.035 Uiso 1 1 calc R . . . .
C11 C 0.1256(2) 0.08337(17) 0.05204(16) 0.0236(4) Uani 1 1 d . . . . .
H11A H 0.094268 0.012161 0.093769 0.028 Uiso 1 1 calc R . . . .
H11B H 0.046433 0.132558 0.015920 0.028 Uiso 1 1 calc R . . . .
C12 C 0.16960(19) 0.15354(16) 0.13318(15) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.2176(2) 0.26854(16) 0.06886(15) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.133012 0.331622 0.066103 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0507(2) 0.17826(17) 0.22159(16) 0.0239(4) Uani 1 1 d . . . . .
C15 C -0.0876(2) 0.2512(2) 0.20272(19) 0.0316(5) Uani 1 1 d . . . . .
H15A H -0.127682 0.219727 0.147953 0.047 Uiso 1 1 calc GR . . . .
H15B H -0.077561 0.332873 0.175678 0.047 Uiso 1 1 calc GR . . . .
H15C H -0.148585 0.249013 0.272127 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.2784(2) 0.07478(16) 0.20276(16) 0.0220(4) Uani 1 1 d . . . . .
C17 C 0.3199(2) 0.31334(16) 0.12676(16) 0.0236(4) Uani 1 1 d . . . . .
C18 C 0.4437(2) 0.33954(18) 0.07133(18) 0.0287(4) Uani 1 1 d . . . . .
H18 H 0.467534 0.327121 -0.003616 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5332(2) 0.3838(2) 0.1246(2) 0.0353(5) Uani 1 1 d . . . . .
H19 H 0.617378 0.401655 0.085677 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5005(3) 0.4019(2) 0.2334(2) 0.0376(5) Uani 1 1 d . . . . .
H20 H 0.562070 0.431571 0.269625 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3768(3) 0.3766(2) 0.2896(2) 0.0385(5) Uani 1 1 d . . . . .
H21 H 0.353616 0.389063 0.364592 0.046 Uiso 1 1 calc R . . . .
C22 C 0.2868(2) 0.33301(19) 0.23647(18) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.202030 0.316484 0.275309 0.039 Uiso 1 1 calc R . . . .
C23 C 0.2686(2) 0.00255(18) 0.40754(16) 0.0276(4) Uani 1 1 d . . . . .
C24 C 0.1927(3) 0.0236(2) 0.50793(18) 0.0368(5) Uani 1 1 d . . . . .
H24 H 0.105789 0.075693 0.509949 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2450(3) -0.0320(2) 0.60514(19) 0.0421(6) Uani 1 1 d . . . . .
H25 H 0.193429 -0.017537 0.673837 0.051 Uiso 1 1 calc R . . . .
C26 C 0.3711(3) -0.1082(2) 0.6034(2) 0.0424(6) Uani 1 1 d . . . . .
H26 H 0.406085 -0.145988 0.670380 0.051 Uiso 1 1 calc R . . . .
C27 C 0.4458(3) -0.1288(2) 0.5033(2) 0.0407(6) Uani 1 1 d . . . . .
H27 H 0.532144 -0.181631 0.501884 0.049 Uiso 1 1 calc R . . . .
C28 C 0.3968(2) -0.0735(2) 0.40461(18) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.449612 -0.087135 0.336200 0.039 Uiso 1 1 calc R . . . .
C29 C 0.0772(4) 0.4984(3) 0.4912(3) 0.0694(9) Uani 1 1 d . . . . .
H29A H 0.125440 0.417676 0.515979 0.083 Uiso 1 1 calc R . . . .
H29B H 0.105651 0.516895 0.411436 0.083 Uiso 1 1 calc R . . . .
C30 C 0.1211(5) 0.5839(4) 0.5520(3) 0.0878(13) Uani 1 1 d . . . . .
H30A H 0.093778 0.565035 0.631965 0.105 Uiso 1 1 calc R . . . .
H30B H 0.072588 0.664697 0.527761 0.105 Uiso 1 1 calc R . . . .
C31 C 0.2849(5) 0.5797(4) 0.5312(3) 0.0911(14) Uani 1 1 d . . . . .
H31A H 0.313610 0.590839 0.451789 0.137 Uiso 1 1 calc GR . . . .
H31B H 0.332978 0.503031 0.564041 0.137 Uiso 1 1 calc GR . . . .
H31C H 0.308324 0.642611 0.565184 0.137 Uiso 1 1 calc GR . . . .


_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 O1 1.4379(16) . ?
S1 O2 1.4283(16) . ?
S1 N1 1.6346(17) . ?
S1 C5 1.763(2) . ?
O3 C9 1.447(2) . ?
O3 C10 1.451(3) . ?
O4 C16 1.218(2) . ?
N1 C8 1.471(2) . ?
N1 C13 1.470(2) . ?
N2 N3 1.414(2) . ?
N2 C14 1.282(3) . ?
N3 C16 1.371(2) . ?
N3 C23 1.429(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.507(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 C10 1.464(3) . ?
C9 C11 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.545(3) . ?
C12 C13 1.576(3) . ?
C12 C14 1.510(3) . ?
C12 C16 1.535(3) . ?
C13 H13 1.0000 . ?
C13 C17 1.531(3) . ?
C14 C15 1.490(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.390(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C28 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C29 1.512(7) 2_566 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.604(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 105.71(9) . . ?
O1 S1 C5 107.38(10) . . ?
O2 S1 O1 120.61(10) . . ?
O2 S1 N1 106.83(9) . . ?
O2 S1 C5 107.85(10) . . ?
N1 S1 C5 107.90(9) . . ?
C9 O3 C10 60.69(12) . . ?
C8 N1 S1 120.41(13) . . ?
C13 N1 S1 119.43(13) . . ?
C13 N1 C8 117.90(15) . . ?
C14 N2 N3 107.94(16) . . ?
N2 N3 C23 117.37(16) . . ?
C16 N3 N2 112.71(16) . . ?
C16 N3 C23 129.63(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 118.5(2) . . ?
C7 C2 C1 120.8(2) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.22(19) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 119.39(16) . . ?
C6 C5 S1 119.92(16) . . ?
C6 C5 C4 120.68(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.89(15) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
O3 C9 C8 116.43(16) . . ?
O3 C9 C10 59.79(13) . . ?
O3 C9 C11 112.86(16) . . ?
C10 C9 C8 119.53(17) . . ?
C10 C9 C11 122.43(17) . . ?
C11 C9 C8 113.81(16) . . ?
O3 C10 C9 59.53(12) . . ?
O3 C10 H10A 117.8 . . ?
O3 C10 H10B 117.8 . . ?
C9 C10 H10A 117.8 . . ?
C9 C10 H10B 117.8 . . ?
H10A C10 H10B 115.0 . . ?
C9 C11 H11A 109.1 . . ?
C9 C11 H11B 109.1 . . ?
C9 C11 C12 112.53(15) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 C13 110.05(15) . . ?
C14 C12 C11 108.35(15) . . ?
C14 C12 C13 113.35(15) . . ?
C14 C12 C16 100.33(15) . . ?
C16 C12 C11 110.79(15) . . ?
C16 C12 C13 113.56(15) . . ?
N1 C13 C12 110.78(15) . . ?
N1 C13 H13 106.6 . . ?
N1 C13 C17 112.26(15) . . ?
C12 C13 H13 106.6 . . ?
C17 C13 C12 113.54(15) . . ?
C17 C13 H13 106.6 . . ?
N2 C14 C12 113.33(17) . . ?
N2 C14 C15 121.32(18) . . ?
C15 C14 C12 125.24(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 N3 127.05(18) . . ?
O4 C16 C12 127.34(17) . . ?
N3 C16 C12 105.59(16) . . ?
C18 C17 C13 121.56(18) . . ?
C18 C17 C22 118.61(19) . . ?
C22 C17 C13 119.78(18) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 N3 118.8(2) . . ?
C24 C23 C28 120.3(2) . . ?
C28 C23 N3 120.90(19) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.5 . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C29 H29A 109.0 2_566 . ?
C29 C29 H29B 109.0 2_566 . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C29 112.8(4) . 2_566 ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.8(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S1 N1 C8 C9 -102.61(17) . . . . ?
S1 N1 C13 C12 131.15(14) . . . . ?
S1 N1 C13 C17 -100.76(16) . . . . ?
S1 C5 C6 C7 178.55(17) . . . . ?
O1 S1 N1 C8 -164.00(14) . . . . ?
O1 S1 N1 C13 33.43(16) . . . . ?
O1 S1 C5 C4 -20.22(19) . . . . ?
O1 S1 C5 C6 161.09(16) . . . . ?
O2 S1 N1 C8 -34.38(17) . . . . ?
O2 S1 N1 C13 163.05(14) . . . . ?
O2 S1 C5 C4 -151.63(16) . . . . ?
O2 S1 C5 C6 29.69(19) . . . . ?
O3 C9 C11 C12 -168.41(15) . . . . ?
N1 S1 C5 C4 93.30(17) . . . . ?
N1 S1 C5 C6 -85.38(18) . . . . ?
N1 C8 C9 O3 110.13(18) . . . . ?
N1 C8 C9 C10 178.76(17) . . . . ?
N1 C8 C9 C11 -23.8(2) . . . . ?
N1 C13 C17 C18 2.8(2) . . . . ?
N1 C13 C17 C22 -179.74(17) . . . . ?
N2 N3 C16 O4 179.50(19) . . . . ?
N2 N3 C16 C12 -1.9(2) . . . . ?
N2 N3 C23 C24 -8.6(3) . . . . ?
N2 N3 C23 C28 172.10(19) . . . . ?
N3 N2 C14 C12 2.2(2) . . . . ?
N3 N2 C14 C15 178.56(18) . . . . ?
N3 C23 C24 C25 -179.7(2) . . . . ?
N3 C23 C28 C27 -179.7(2) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C4 C5 S1 -179.12(16) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 S1 N1 C8 81.37(16) . . . . ?
C5 S1 N1 C13 -81.20(16) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C8 N1 C13 C12 -31.9(2) . . . . ?
C8 N1 C13 C17 96.24(19) . . . . ?
C8 C9 C10 O3 -105.20(19) . . . . ?
C8 C9 C11 C12 -32.8(2) . . . . ?
C9 C11 C12 C13 59.7(2) . . . . ?
C9 C11 C12 C14 -175.86(15) . . . . ?
C9 C11 C12 C16 -66.7(2) . . . . ?
C10 O3 C9 C8 110.3(2) . . . . ?
C10 O3 C9 C11 -115.34(19) . . . . ?
C10 C9 C11 C12 123.9(2) . . . . ?
C11 C9 C10 O3 99.4(2) . . . . ?
C11 C12 C13 N1 -26.7(2) . . . . ?
C11 C12 C13 C17 -154.14(16) . . . . ?
C11 C12 C14 N2 113.01(19) . . . . ?
C11 C12 C14 C15 -63.2(2) . . . . ?
C11 C12 C16 O4 67.1(2) . . . . ?
C11 C12 C16 N3 -111.48(17) . . . . ?
C12 C13 C17 C18 129.40(19) . . . . ?
C12 C13 C17 C22 -53.1(2) . . . . ?
C13 N1 C8 C9 60.2(2) . . . . ?
C13 C12 C14 N2 -124.55(19) . . . . ?
C13 C12 C14 C15 59.2(3) . . . . ?
C13 C12 C16 O4 -57.3(3) . . . . ?
C13 C12 C16 N3 124.08(17) . . . . ?
C13 C17 C18 C19 177.90(19) . . . . ?
C13 C17 C22 C21 -178.33(19) . . . . ?
C14 N2 N3 C16 -0.1(2) . . . . ?
C14 N2 N3 C23 174.31(17) . . . . ?
C14 C12 C13 N1 -148.25(16) . . . . ?
C14 C12 C13 C17 84.4(2) . . . . ?
C14 C12 C16 O4 -178.60(19) . . . . ?
C14 C12 C16 N3 2.82(19) . . . . ?
C16 N3 C23 C24 164.7(2) . . . . ?
C16 N3 C23 C28 -14.6(3) . . . . ?
C16 C12 C13 N1 98.10(18) . . . . ?
C16 C12 C13 C17 -29.3(2) . . . . ?
C16 C12 C14 N2 -3.1(2) . . . . ?
C16 C12 C14 C15 -179.37(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C17 C22 C21 -0.8(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C23 N3 C16 O4 6.0(3) . . . . ?
C23 N3 C16 C12 -175.43(18) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C23 C28 C27 1.0(3) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 -1.1(4) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C29 C29 C30 C31 -179.5(4) 2_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bww19255
_database_code_depnum_ccdc_archive 'CCDC 2023840'
loop_
_audit_author_name
_audit_author_address
'biming mao'
;cau
China
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H27 N3 O3 S), C6 H14'
_chemical_formula_sum            'C62 H68 N6 O6 S2'
_chemical_formula_weight         1057.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.868(2)
_cell_length_b                   11.707(2)
_cell_length_c                   12.318(3)
_cell_angle_alpha                80.18(3)
_cell_angle_beta                 82.46(3)
_cell_angle_gamma                76.91(3)
_cell_volume                     1359.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.6857
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14219
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5569
_reflns_number_total             6130
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.2391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C30(H30A,H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
2.d X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.72053(6) 0.84911(5) -0.13973(5) 0.02538(17) Uani 1 1 d . . . . .
O1 O 0.90941(17) 0.53609(15) 0.18735(14) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.68961(19) 0.96126(14) -0.10024(15) 0.0317(4) Uani 1 1 d . . . . .
O3 O 0.81767(19) 0.82918(17) -0.23479(14) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.7805(2) 0.75154(16) -0.03708(16) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.7212(2) 0.56239(18) 0.32093(17) 0.0280(4) Uani 1 1 d . . . . .
N3 N 0.5816(2) 0.62735(18) 0.32798(17) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.8254(2) 0.81722(19) 0.13348(19) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.9510(3) 0.8405(2) 0.0791(2) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.978367 0.822974 0.005898 0.037 Uiso 1 1 calc R . . . .
C3 C 1.0370(3) 0.8893(2) 0.1308(2) 0.0373(6) Uani 1 1 d . . . . .
H3 H 1.122566 0.904547 0.092523 0.045 Uiso 1 1 calc R . . . .
C4 C 0.9993(3) 0.9157(2) 0.2365(2) 0.0386(6) Uani 1 1 d . . . . .
H4 H 1.058052 0.949617 0.271198 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8746(3) 0.8924(2) 0.2922(2) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.848496 0.909720 0.365552 0.047 Uiso 1 1 calc R . . . .
C6 C 0.7878(3) 0.8441(2) 0.2416(2) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.702369 0.829034 0.280326 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7248(2) 0.77024(19) 0.07690(19) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.638202 0.833830 0.071029 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6788(2) 0.65694(19) 0.14442(19) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.6372(2) 0.5846(2) 0.0637(2) 0.0265(5) Uani 1 1 d . . . . .
H9A H 0.605640 0.514386 0.106920 0.032 Uiso 1 1 calc R . . . .
H9B H 0.557905 0.634214 0.024514 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7560(2) 0.5444(2) -0.0201(2) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.8517(2) 0.63074(19) -0.0567(2) 0.0258(5) Uani 1 1 d . . . . .
H11A H 0.935644 0.604861 -0.015392 0.031 Uiso 1 1 calc R . . . .
H11B H 0.882751 0.631120 -0.136467 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7754(3) 0.4424(2) -0.0584(2) 0.0334(5) Uani 1 1 d . . . . .
H12A H 0.712631 0.390672 -0.032921 0.040 Uiso 1 1 calc R . . . .
H12B H 0.852091 0.420826 -0.111401 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5612(2) 0.8207(2) -0.16532(19) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.4365(2) 0.8784(2) -0.1142(2) 0.0274(5) Uani 1 1 d . . . . .
H14 H 0.436923 0.934173 -0.066657 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3114(3) 0.8537(2) -0.1334(2) 0.0301(5) Uani 1 1 d . . . . .
H15 H 0.226032 0.893667 -0.099057 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3084(3) 0.7715(2) -0.2021(2) 0.0304(5) Uani 1 1 d . . . . .
C17 C 0.4346(3) 0.7141(2) -0.2517(2) 0.0366(6) Uani 1 1 d . . . . .
H17 H 0.434536 0.657243 -0.298209 0.044 Uiso 1 1 calc R . . . .
C18 C 0.5602(3) 0.7384(2) -0.2343(2) 0.0336(6) Uani 1 1 d . . . . .
H18 H 0.645484 0.699022 -0.269263 0.040 Uiso 1 1 calc R . . . .
C19 C 0.1718(3) 0.7464(3) -0.2219(3) 0.0432(7) Uani 1 1 d . . . . .
H19A H 0.097255 0.816438 -0.213482 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.150986 0.679168 -0.168168 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.178117 0.727215 -0.297066 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.7886(2) 0.57796(19) 0.2165(2) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.5577(2) 0.6830(2) 0.2307(2) 0.0265(5) Uani 1 1 d . . . . .
C22 C 0.4175(3) 0.7588(2) 0.2094(2) 0.0341(6) Uani 1 1 d . . . . .
H22A H 0.426602 0.841144 0.185225 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.354099 0.754274 0.277544 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.379821 0.730698 0.151523 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.9029(3) 0.4199(2) 0.4197(2) 0.0306(5) Uani 1 1 d . . . . .
H23 H 0.955001 0.404532 0.351302 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7756(3) 0.5010(2) 0.4217(2) 0.0279(5) Uani 1 1 d . . . . .
C25 C 0.6992(3) 0.5225(2) 0.5221(2) 0.0371(6) Uani 1 1 d . . . . .
H25 H 0.611696 0.577014 0.523444 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7520(3) 0.4635(3) 0.6204(2) 0.0425(7) Uani 1 1 d . . . . .
H26 H 0.700336 0.478152 0.689103 0.051 Uiso 1 1 calc R . . . .
C27 C 0.8787(3) 0.3838(2) 0.6192(2) 0.0390(6) Uani 1 1 d . . . . .
H27 H 0.914834 0.344498 0.686680 0.047 Uiso 1 1 calc R . . . .
C28 C 0.9524(3) 0.3619(2) 0.5191(2) 0.0363(6) Uani 1 1 d . . . . .
H28 H 1.038766 0.305890 0.518263 0.044 Uiso 1 1 calc R . . . .
C29 C 0.2304(7) 0.9054(7) 0.4738(5) 0.124(2) Uani 1 1 d . . . . .
H29A H 0.217766 0.845134 0.431957 0.186 Uiso 1 1 calc GR . . . .
H29B H 0.165334 0.980195 0.452311 0.186 Uiso 1 1 calc GR . . . .
H29C H 0.211927 0.879014 0.553228 0.186 Uiso 1 1 calc GR . . . .
C30 C 0.3783(7) 0.9236(6) 0.4493(4) 0.106(2) Uani 1 1 d . . . . .
H30A H 0.440916 0.844218 0.457911 0.128 Uiso 1 1 calc R . . . .
H30B H 0.390308 0.957594 0.370273 0.128 Uiso 1 1 calc R . . . .
C31 C 0.4271(5) 0.9939(5) 0.5097(4) 0.0884(15) Uani 1 1 d . . . . .
H31A H 0.409650 0.962875 0.589084 0.106 Uiso 1 1 calc R . . . .
H31B H 0.368092 1.074564 0.497374 0.106 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4320(18) . ?
S1 O3 1.4288(19) . ?
S1 N1 1.628(2) . ?
S1 C13 1.757(2) . ?
O1 C20 1.214(3) . ?
N1 C7 1.473(3) . ?
N1 C11 1.474(3) . ?
N2 N3 1.414(3) . ?
N2 C20 1.371(3) . ?
N2 C24 1.429(3) . ?
N3 C21 1.286(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.403(3) . ?
C1 C7 1.527(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.567(3) . ?
C8 C9 1.558(3) . ?
C8 C20 1.528(3) . ?
C8 C21 1.504(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.503(3) . ?
C10 C11 1.511(3) . ?
C10 C12 1.323(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.389(3) . ?
C13 C18 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C16 C17 1.391(4) . ?
C16 C19 1.501(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.494(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C28 1.386(4) . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.506(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.395(7) . ?
C31 C31 1.462(9) 2_676 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N1 105.80(10) . . ?
O2 S1 C13 107.13(11) . . ?
O3 S1 O2 120.57(12) . . ?
O3 S1 N1 107.00(11) . . ?
O3 S1 C13 107.83(11) . . ?
N1 S1 C13 107.97(11) . . ?
C7 N1 S1 119.02(15) . . ?
C7 N1 C11 118.14(18) . . ?
C11 N1 S1 119.85(16) . . ?
N3 N2 C24 117.38(19) . . ?
C20 N2 N3 112.93(19) . . ?
C20 N2 C24 129.4(2) . . ?
C21 N3 N2 107.29(19) . . ?
C2 C1 C6 118.3(2) . . ?
C2 C1 C7 122.0(2) . . ?
C6 C1 C7 119.6(2) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C1 111.52(19) . . ?
N1 C7 H7 106.5 . . ?
N1 C7 C8 111.33(17) . . ?
C1 C7 H7 106.5 . . ?
C1 C7 C8 113.87(18) . . ?
C8 C7 H7 106.5 . . ?
C9 C8 C7 109.43(18) . . ?
C20 C8 C7 114.06(19) . . ?
C20 C8 C9 110.35(18) . . ?
C21 C8 C7 113.99(18) . . ?
C21 C8 C9 108.20(19) . . ?
C21 C8 C20 100.42(18) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.48(19) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 C11 114.02(19) . . ?
C12 C10 C9 123.1(2) . . ?
C12 C10 C11 122.9(2) . . ?
N1 C11 C10 111.13(18) . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C12 H12A 120.0 . . ?
C10 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 S1 119.80(18) . . ?
C14 C13 C18 120.2(2) . . ?
C18 C13 S1 120.02(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C19 120.4(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C19 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 N2 127.1(2) . . ?
O1 C20 C8 127.3(2) . . ?
N2 C20 C8 105.50(19) . . ?
N3 C21 C8 113.6(2) . . ?
N3 C21 C22 120.8(2) . . ?
C22 C21 C8 125.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 120.5 . . ?
C28 C23 H23 120.5 . . ?
C28 C23 C24 118.9(2) . . ?
C23 C24 N2 120.5(2) . . ?
C25 C24 N2 119.2(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 H30A 107.3 . . ?
C29 C30 H30B 107.3 . . ?
H30A C30 H30B 106.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 107.3 . . ?
C31 C30 H30B 107.3 . . ?
C30 C31 C31 120.3(6) . 2_676 ?
C30 C31 H31A 107.3 . . ?
C30 C31 H31B 107.3 . . ?
C31 C31 H31A 107.3 2_676 . ?
C31 C31 H31B 107.3 2_676 . ?
H31A C31 H31B 106.9 . . ?

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
S1 N1 C7 C1 -101.88(19) . . . . ?
S1 N1 C7 C8 129.74(17) . . . . ?
S1 N1 C11 C10 -101.7(2) . . . . ?
S1 C13 C14 C15 -178.84(18) . . . . ?
S1 C13 C18 C17 178.3(2) . . . . ?
O2 S1 N1 C7 33.54(19) . . . . ?
O2 S1 N1 C11 -166.36(17) . . . . ?
O2 S1 C13 C14 -21.1(2) . . . . ?
O2 S1 C13 C18 160.6(2) . . . . ?
O3 S1 N1 C7 163.27(16) . . . . ?
O3 S1 N1 C11 -36.6(2) . . . . ?
O3 S1 C13 C14 -152.23(19) . . . . ?
O3 S1 C13 C18 29.4(2) . . . . ?
N1 S1 C13 C14 92.5(2) . . . . ?
N1 S1 C13 C18 -85.9(2) . . . . ?
N1 C7 C8 C9 -27.2(2) . . . . ?
N1 C7 C8 C20 97.0(2) . . . . ?
N1 C7 C8 C21 -148.47(19) . . . . ?
N2 N3 C21 C8 2.7(3) . . . . ?
N2 N3 C21 C22 178.9(2) . . . . ?
N2 C24 C25 C26 -179.7(2) . . . . ?
N3 N2 C20 O1 177.7(2) . . . . ?
N3 N2 C20 C8 -3.4(3) . . . . ?
N3 N2 C24 C23 169.3(2) . . . . ?
N3 N2 C24 C25 -10.1(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C7 C8 C9 -154.28(18) . . . . ?
C1 C7 C8 C20 -30.1(3) . . . . ?
C1 C7 C8 C21 84.4(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C1 C7 N1 1.4(3) . . . . ?
C2 C1 C7 C8 128.5(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C1 C7 N1 177.9(2) . . . . ?
C6 C1 C7 C8 -55.1(3) . . . . ?
C7 N1 C11 C10 58.6(3) . . . . ?
C7 C1 C2 C3 176.5(2) . . . . ?
C7 C1 C6 C5 -176.7(2) . . . . ?
C7 C8 C9 C10 60.4(2) . . . . ?
C7 C8 C20 O1 -54.3(3) . . . . ?
C7 C8 C20 N2 126.8(2) . . . . ?
C7 C8 C21 N3 -126.9(2) . . . . ?
C7 C8 C21 C22 57.1(3) . . . . ?
C8 C9 C10 C11 -34.2(3) . . . . ?
C8 C9 C10 C12 145.6(2) . . . . ?
C9 C8 C20 O1 69.3(3) . . . . ?
C9 C8 C20 N2 -109.6(2) . . . . ?
C9 C8 C21 N3 111.1(2) . . . . ?
C9 C8 C21 C22 -64.8(3) . . . . ?
C9 C10 C11 N1 -22.1(3) . . . . ?
C11 N1 C7 C1 97.7(2) . . . . ?
C11 N1 C7 C8 -30.7(3) . . . . ?
C12 C10 C11 N1 158.1(2) . . . . ?
C13 S1 N1 C7 -80.89(18) . . . . ?
C13 S1 N1 C11 79.21(19) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C19 -179.9(2) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C19 C16 C17 C18 179.3(3) . . . . ?
C20 N2 N3 C21 0.6(3) . . . . ?
C20 N2 C24 C23 -17.7(4) . . . . ?
C20 N2 C24 C25 162.9(2) . . . . ?
C20 C8 C9 C10 -65.9(2) . . . . ?
C20 C8 C21 N3 -4.5(3) . . . . ?
C20 C8 C21 C22 179.5(2) . . . . ?
C21 C8 C9 C10 -174.85(19) . . . . ?
C21 C8 C20 O1 -176.7(2) . . . . ?
C21 C8 C20 N2 4.5(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 N2 N3 C21 174.7(2) . . . . ?
C24 N2 C20 O1 4.4(4) . . . . ?
C24 N2 C20 C8 -176.7(2) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C28 C23 C24 N2 -179.9(2) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C29 C30 C31 C31 176.5(7) . . . 2_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
