# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2300404'
loop_
_audit_author_name
_audit_author_address
'Yao-Bin Shen'
;Zaozhuang University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 N4 O6 S'
_chemical_formula_weight         556.58

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                   12.7872(6)
_cell_length_b                   14.4008(7)
_cell_length_c                   15.0129(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.431(2)
_cell_angle_gamma                90
_cell_volume                     2573.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.75

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHTON II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46259
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5894
_reflns_number_gt                3576
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0881P)²+0.0100P] 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         5894
_refine_ls_number_parameters     362
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53497(5) 1.09386(4) 0.19868(4) 0.0525(2) Uani 1 1 d . U . . .
N2 N 0.22216(13) 0.77555(10) 0.24823(10) 0.0359(4) Uani 1 1 d . . . . .
O5 O 0.64169(12) 1.07568(11) 0.27017(11) 0.0625(4) Uani 1 1 d . U . . .
O6 O 0.52520(14) 1.11705(11) 0.10400(11) 0.0680(5) Uani 1 1 d . . . . .
O1 O -0.08071(12) 0.84684(12) -0.01467(10) 0.0657(5) Uani 1 1 d . . . . .
O2 O 0.01501(13) 0.74520(12) -0.06678(11) 0.0674(5) Uani 1 1 d . . . . .
N1 N 0.45886(14) 0.99730(11) 0.18576(12) 0.0456(4) Uani 1 1 d . . . . .
C6 C 0.34871(14) 0.89058(12) 0.22066(13) 0.0323(4) Uani 1 1 d . . . . .
C5 C 0.31487(15) 0.83296(12) 0.28185(13) 0.0325(4) Uani 1 1 d . . . . .
C1 C 0.44530(16) 0.94665(13) 0.26117(14) 0.0376(5) Uani 1 1 d . . . . .
C7 C 0.30133(15) 0.91321(12) 0.11989(13) 0.0357(4) Uani 1 1 d . . . . .
N3 N -0.05681(16) 0.90759(14) 0.06774(13) 0.0607(5) Uani 1 1 d . . . . .
C11 C 0.16162(16) 0.74996(13) 0.14874(14) 0.0382(5) Uani 1 1 d . . . . .
H11 H 0.212587 0.715836 0.125153 0.046 Uiso 1 1 calc R U . . .
C10 C 0.11087(15) 0.83315(13) 0.08082(13) 0.0366(4) Uani 1 1 d . . . . .
N4 N 0.19167(19) 1.09245(19) 0.47571(16) 0.0741(6) Uani 1 1 d . . . . .
C16 C 0.04728(16) 0.90062(13) 0.11924(13) 0.0391(5) Uani 1 1 d . . . . .
C17 C 0.08673(16) 0.95182(13) 0.21123(13) 0.0394(5) Uani 1 1 d . . . . .
C4 C 0.37721(16) 0.83950(14) 0.37869(14) 0.0435(5) Uani 1 1 d . . . . .
H4 H 0.355133 0.804734 0.421003 0.052 Uiso 1 1 calc R U . . .
O4 O 0.2419(2) 1.16405(18) 0.48224(15) 0.1035(7) Uani 1 1 d . . . . .
C23 C 0.46546(18) 1.17632(14) 0.24305(15) 0.0463(5) Uani 1 1 d . . . . .
C9 C 0.19845(16) 0.87486(14) 0.04441(13) 0.0418(5) Uani 1 1 d . . . . .
H9A H 0.221218 0.827161 0.009604 0.050 Uiso 1 1 calc R U . . .
H9B H 0.162903 0.924138 -0.000506 0.050 Uiso 1 1 calc R U . . .
C8 C 0.36869(16) 0.97707(14) 0.10285(14) 0.0443(5) Uani 1 1 d . . . . .
H8 H 0.356302 1.003880 0.043498 0.053 Uiso 1 1 calc R U . . .
C2 C 0.50912(17) 0.94959(14) 0.35828(15) 0.0504(5) Uani 1 1 d . . . . .
H2 H 0.573498 0.985863 0.382913 0.060 Uiso 1 1 calc R U . . .
C18 C 0.04953(18) 0.92327(14) 0.28290(15) 0.0487(5) Uani 1 1 d . . . . .
H18 H -0.000260 0.873717 0.271858 0.058 Uiso 1 1 calc R U . . .
O3 O 0.1658(2) 1.0595(2) 0.53983(15) 0.1151(8) Uani 1 1 d . . . . .
C20 C 0.15671(18) 1.04202(15) 0.38396(15) 0.0521(6) Uani 1 1 d . . . . .
C21 C 0.19376(18) 1.07332(15) 0.31433(16) 0.0535(6) Uani 1 1 d . . . . .
H21 H 0.241696 1.124166 0.325501 0.064 Uiso 1 1 calc R U . . .
C15 C 0.01477(18) 0.80020(16) -0.00780(15) 0.0479(5) Uani 1 1 d . . . . .
C14 C 0.19634(17) 0.71272(14) 0.31406(14) 0.0445(5) Uani 1 1 d . . . . .
H14A H 0.162043 0.746430 0.352268 0.053 Uiso 1 1 calc R U . . .
H14B H 0.264107 0.682738 0.356607 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4522(2) 1.26409(17) 0.37318(17) 0.0580(6) Uani 1 1 d . . . . .
H27 H 0.481079 1.279750 0.437730 0.070 Uiso 1 1 calc R U . . .
C3 C 0.47166(18) 0.89598(15) 0.41549(15) 0.0520(6) Uani 1 1 d . . . . .
H3A H 0.510579 0.897232 0.481301 0.062 Uiso 1 1 calc R U . . .
C22 C 0.15839(17) 1.02770(15) 0.22705(16) 0.0490(5) Uani 1 1 d . . . . .
H22 H 0.182638 1.047900 0.178988 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0859(2) 0.96790(16) 0.37075(16) 0.0560(6) Uani 1 1 d . . . . .
H19 H 0.062642 0.947923 0.419478 0.067 Uiso 1 1 calc R U . . .
C28 C 0.50755(19) 1.20013(16) 0.33851(16) 0.0547(6) Uani 1 1 d . . . . .
H28 H 0.573503 1.172904 0.379552 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3539(2) 1.30556(16) 0.31308(17) 0.0591(6) Uani 1 1 d . . . . .
C24 C 0.3681(2) 1.21738(17) 0.18227(17) 0.0623(6) Uani 1 1 d . . . . .
H24 H 0.339801 1.202380 0.117546 0.075 Uiso 1 1 calc R U . . .
C12 C 0.0715(2) 0.68304(17) 0.15535(17) 0.0627(6) Uani 1 1 d . U . . .
H12A H 0.002165 0.716189 0.145630 0.075 Uiso 1 1 calc R U . . .
H12B H 0.056537 0.634939 0.107051 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3134(2) 1.28048(18) 0.21810(18) 0.0693(7) Uani 1 1 d . . . . .
H25 H 0.247101 1.307118 0.177014 0.083 Uiso 1 1 calc R U . . .
C13 C 0.1158(2) 0.64208(19) 0.25162(18) 0.0761(8) Uani 1 1 d . U . . .
H13A H 0.154390 0.584187 0.251109 0.091 Uiso 1 1 calc R U . . .
H13B H 0.055471 0.629956 0.274657 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2927(3) 1.3742(2) 0.3516(2) 0.0906(9) Uani 1 1 d . . . . .
H29A H 0.246447 1.341519 0.379167 0.136 Uiso 1 1 calc R U . . .
H29B H 0.246392 1.413144 0.300513 0.136 Uiso 1 1 calc R U . . .
H29C H 0.346163 1.411790 0.399716 0.136 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4187(16) . ?
S1 O6 1.4204(15) . ?
S1 N1 1.6675(17) . ?
S1 C23 1.754(2) . ?
N2 C5 1.381(2) . ?
N2 C11 1.456(2) . ?
N2 C14 1.464(2) . ?
O1 C15 1.364(3) . ?
O1 N3 1.454(2) . ?
O2 C15 1.189(2) . ?
N1 C8 1.384(2) . ?
N1 C1 1.410(2) . ?
C6 C1 1.414(3) . ?
C6 C5 1.418(2) . ?
C6 C7 1.446(3) . ?
C5 C4 1.383(3) . ?
C1 C2 1.387(3) . ?
C7 C8 1.347(3) . ?
C7 C9 1.494(3) . ?
N3 C16 1.276(2) . ?
C11 C12 1.533(3) . ?
C11 C10 1.553(3) . ?
C11 H11 0.9800 . ?
C10 C16 1.510(3) . ?
C10 C15 1.520(3) . ?
C10 C9 1.537(2) . ?
N4 O4 1.200(3) . ?
N4 O3 1.223(3) . ?
N4 C20 1.475(3) . ?
C16 C17 1.482(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.390(3) . ?
C4 C3 1.392(3) . ?
C4 H4 0.9300 . ?
C23 C24 1.379(3) . ?
C23 C28 1.378(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8 0.9300 . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C20 C19 1.367(3) . ?
C20 C21 1.372(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C14 C13 1.506(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C27 C26 1.387(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9300 . ?
C3 H3A 0.9300 . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C28 H28 0.9300 . ?
C26 C25 1.376(3) . ?
C26 C29 1.501(3) . ?
C24 C25 1.371(3) . ?
C24 H24 0.9300 . ?
C12 C13 1.470(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C25 H25 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O6 120.60(10) . . ?
O5 S1 N1 107.05(9) . . ?
O6 S1 N1 104.21(9) . . ?
O5 S1 C23 108.57(10) . . ?
O6 S1 C23 110.45(10) . . ?
N1 S1 C23 104.69(9) . . ?
C5 N2 C11 126.16(15) . . ?
C5 N2 C14 119.91(15) . . ?
C11 N2 C14 111.69(15) . . ?
C15 O1 N3 109.14(15) . . ?
C8 N1 C1 107.87(15) . . ?
C8 N1 S1 122.63(14) . . ?
C1 N1 S1 125.17(14) . . ?
C1 C6 C5 118.75(16) . . ?
C1 C6 C7 106.71(15) . . ?
C5 C6 C7 134.36(16) . . ?
N2 C5 C4 120.88(16) . . ?
N2 C5 C6 122.56(16) . . ?
C4 C5 C6 116.51(16) . . ?
C2 C1 C6 123.76(17) . . ?
C2 C1 N1 129.09(18) . . ?
C6 C1 N1 107.13(16) . . ?
C8 C7 C6 107.46(16) . . ?
C8 C7 C9 123.74(17) . . ?
C6 C7 C9 128.79(16) . . ?
C16 N3 O1 108.47(16) . . ?
N2 C11 C12 102.89(15) . . ?
N2 C11 C10 114.59(15) . . ?
C12 C11 C10 112.57(16) . . ?
N2 C11 H11 108.8 . . ?
C12 C11 H11 108.8 . . ?
C10 C11 H11 108.8 . . ?
C16 C10 C15 99.16(15) . . ?
C16 C10 C9 116.64(16) . . ?
C15 C10 C9 105.77(15) . . ?
C16 C10 C11 113.55(15) . . ?
C15 C10 C11 110.13(15) . . ?
C9 C10 C11 110.55(15) . . ?
O4 N4 O3 124.1(2) . . ?
O4 N4 C20 118.0(3) . . ?
O3 N4 C20 117.9(3) . . ?
N3 C16 C17 116.76(17) . . ?
N3 C16 C10 114.03(17) . . ?
C17 C16 C10 128.94(16) . . ?
C18 C17 C22 119.46(18) . . ?
C18 C17 C16 118.59(18) . . ?
C22 C17 C16 121.94(17) . . ?
C3 C4 C5 122.71(18) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C24 C23 C28 119.8(2) . . ?
C24 C23 S1 119.95(17) . . ?
C28 C23 S1 120.27(17) . . ?
C7 C9 C10 115.41(15) . . ?
C7 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C7 C8 N1 110.69(17) . . ?
C7 C8 H8 124.7 . . ?
N1 C8 H8 124.7 . . ?
C3 C2 C1 115.92(19) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 H2 122.0 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C19 C20 C21 122.8(2) . . ?
C19 C20 N4 118.6(2) . . ?
C21 C20 N4 118.6(2) . . ?
C20 C21 C22 118.7(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
O2 C15 O1 121.2(2) . . ?
O2 C15 C10 129.7(2) . . ?
O1 C15 C10 109.12(18) . . ?
N2 C14 C13 105.60(16) . . ?
N2 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
N2 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C2 C3 C4 122.26(19) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C23 C28 C27 120.1(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C26 C25 118.0(2) . . ?
C27 C26 C29 120.6(2) . . ?
C25 C26 C29 121.4(2) . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C13 C12 C11 106.69(18) . . ?
C13 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C12 C13 C14 105.74(19) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
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 . . ?

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
O5 S1 N1 C8 -156.54(16) . . . . ?
O6 S1 N1 C8 -27.72(19) . . . . ?
C23 S1 N1 C8 88.32(17) . . . . ?
O5 S1 N1 C1 49.71(18) . . . . ?
O6 S1 N1 C1 178.54(16) . . . . ?
C23 S1 N1 C1 -65.42(18) . . . . ?
C11 N2 C5 C4 -168.55(17) . . . . ?
C14 N2 C5 C4 -7.0(3) . . . . ?
C11 N2 C5 C6 14.0(3) . . . . ?
C14 N2 C5 C6 175.53(16) . . . . ?
C1 C6 C5 N2 -179.51(16) . . . . ?
C7 C6 C5 N2 6.0(3) . . . . ?
C1 C6 C5 C4 3.0(2) . . . . ?
C7 C6 C5 C4 -171.50(19) . . . . ?
C5 C6 C1 C2 -0.7(3) . . . . ?
C7 C6 C1 C2 175.16(18) . . . . ?
C5 C6 C1 N1 -179.14(15) . . . . ?
C7 C6 C1 N1 -3.3(2) . . . . ?
C8 N1 C1 C2 -174.5(2) . . . . ?
S1 N1 C1 C2 -17.5(3) . . . . ?
C8 N1 C1 C6 3.8(2) . . . . ?
S1 N1 C1 C6 160.79(14) . . . . ?
C1 C6 C7 C8 1.5(2) . . . . ?
C5 C6 C7 C8 176.45(19) . . . . ?
C1 C6 C7 C9 -179.33(17) . . . . ?
C5 C6 C7 C9 -4.4(3) . . . . ?
C15 O1 N3 C16 2.2(2) . . . . ?
C5 N2 C11 C12 177.77(17) . . . . ?
C14 N2 C11 C12 15.0(2) . . . . ?
C5 N2 C11 C10 -59.7(2) . . . . ?
C14 N2 C11 C10 137.50(16) . . . . ?
N2 C11 C10 C16 -47.6(2) . . . . ?
C12 C11 C10 C16 69.5(2) . . . . ?
N2 C11 C10 C15 -157.75(15) . . . . ?
C12 C11 C10 C15 -40.6(2) . . . . ?
N2 C11 C10 C9 85.72(19) . . . . ?
C12 C11 C10 C9 -157.16(16) . . . . ?
O1 N3 C16 C17 -175.25(16) . . . . ?
O1 N3 C16 C10 -0.7(2) . . . . ?
C15 C10 C16 N3 -0.9(2) . . . . ?
C9 C10 C16 N3 111.99(19) . . . . ?
C11 C10 C16 N3 -117.69(19) . . . . ?
C15 C10 C16 C17 172.88(19) . . . . ?
C9 C10 C16 C17 -74.2(2) . . . . ?
C11 C10 C16 C17 56.1(2) . . . . ?
N3 C16 C17 C18 67.5(2) . . . . ?
C10 C16 C17 C18 -106.1(2) . . . . ?
N3 C16 C17 C22 -111.7(2) . . . . ?
C10 C16 C17 C22 74.6(3) . . . . ?
N2 C5 C4 C3 179.52(18) . . . . ?
C6 C5 C4 C3 -2.9(3) . . . . ?
O5 S1 C23 C24 169.26(17) . . . . ?
O6 S1 C23 C24 35.0(2) . . . . ?
N1 S1 C23 C24 -76.67(18) . . . . ?
O5 S1 C23 C28 -10.90(19) . . . . ?
O6 S1 C23 C28 -145.19(17) . . . . ?
N1 S1 C23 C28 103.18(17) . . . . ?
C8 C7 C9 C10 -157.91(18) . . . . ?
C6 C7 C9 C10 23.1(3) . . . . ?
C16 C10 C9 C7 70.3(2) . . . . ?
C15 C10 C9 C7 179.37(17) . . . . ?
C11 C10 C9 C7 -61.4(2) . . . . ?
C6 C7 C8 N1 0.9(2) . . . . ?
C9 C7 C8 N1 -178.32(17) . . . . ?
C1 N1 C8 C7 -3.0(2) . . . . ?
S1 N1 C8 C7 -160.65(14) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
N1 C1 C2 C3 176.32(19) . . . . ?
C22 C17 C18 C19 -2.0(3) . . . . ?
C16 C17 C18 C19 178.75(18) . . . . ?
O4 N4 C20 C19 -170.7(2) . . . . ?
O3 N4 C20 C19 8.0(3) . . . . ?
O4 N4 C20 C21 7.2(3) . . . . ?
O3 N4 C20 C21 -174.1(2) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
N4 C20 C21 C22 -178.13(19) . . . . ?
N3 O1 C15 O2 178.86(19) . . . . ?
N3 O1 C15 C10 -2.8(2) . . . . ?
C16 C10 C15 O2 -179.6(2) . . . . ?
C9 C10 C15 O2 59.2(3) . . . . ?
C11 C10 C15 O2 -60.2(3) . . . . ?
C16 C10 C15 O1 2.22(19) . . . . ?
C9 C10 C15 O1 -118.95(18) . . . . ?
C11 C10 C15 O1 121.57(17) . . . . ?
C5 N2 C14 C13 -162.96(18) . . . . ?
C11 N2 C14 C13 1.0(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C5 C4 C3 C2 0.4(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C18 C17 C22 C21 1.1(3) . . . . ?
C16 C17 C22 C21 -179.65(18) . . . . ?
C21 C20 C19 C18 -0.5(3) . . . . ?
N4 C20 C19 C18 177.29(19) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
S1 C23 C28 C27 -179.35(16) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C28 C27 C26 C29 179.0(2) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
S1 C23 C24 C25 178.84(18) . . . . ?
N2 C11 C12 C13 -25.8(2) . . . . ?
C10 C11 C12 C13 -149.69(19) . . . . ?
C27 C26 C25 C24 -0.8(4) . . . . ?
C29 C26 C25 C24 -179.5(2) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C11 C12 C13 C14 27.0(3) . . . . ?
N2 C14 C13 C12 -17.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14A O2 0.97 2.59 3.460(2) 149.8 4_576
C2 H2 O5 0.93 2.53 3.092(3) 119.6 .

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_240423
_database_code_depnum_ccdc_archive 'CCDC 2352432'
loop_
_audit_author_name
_audit_author_address
'Yao-Bin Shen'
;Zaozhuang University
China
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-11-05 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            'C28 H24 N2 O3 S2'
_chemical_formula_weight         500.61

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5403(17)
_cell_length_b                   19.974(2)
_cell_length_c                   9.3867(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.212(3)
_cell_angle_gamma                90
_cell_volume                     2411.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    9333
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.19

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34085
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4234
_reflns_number_gt                2778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0384P)²+1.4155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0106(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4234
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28330(9) 0.37675(5) 1.18515(12) 0.0805(4) Uani 1 1 d . . . . .
S2 S 0.29980(10) 0.73764(6) 0.77427(15) 0.1005(5) Uani 1 1 d . . . . .
N1 N 0.0116(2) 0.57011(14) 0.7013(3) 0.0583(7) Uani 1 1 d . . . . .
N2 N 0.2025(2) 0.44029(14) 1.1204(3) 0.0649(8) Uani 1 1 d . . . . .
O1 O 0.1580(3) 0.75411(14) 0.9064(3) 0.0993(10) Uani 1 1 d . . . . .
O2 O 0.3559(2) 0.40049(15) 1.3212(3) 0.0982(10) Uani 1 1 d . . . . .
O3 O 0.2204(2) 0.31951(14) 1.1852(4) 0.1048(10) Uani 1 1 d . . . . .
C1 C 0.3066(3) 0.65682(19) 0.7061(4) 0.0710(10) Uani 1 1 d . . . . .
C2 C 0.3717(3) 0.6383(3) 0.6242(5) 0.0918(14) Uani 1 1 d . . . . .
H2 H 0.414205 0.669855 0.599566 0.110 Uiso 1 1 calc R U . . .
C3 C 0.3726(3) 0.5732(3) 0.5803(4) 0.0891(13) Uani 1 1 d . . . . .
H3 H 0.415685 0.560392 0.525029 0.107 Uiso 1 1 calc R U . . .
C4 C 0.3106(3) 0.5266(2) 0.6169(4) 0.0745(11) Uani 1 1 d . . . . .
H4 H 0.312570 0.482297 0.587673 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2449(3) 0.54518(18) 0.6975(4) 0.0622(9) Uani 1 1 d . . . . .
H5 H 0.202790 0.513125 0.721339 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2411(2) 0.61080(17) 0.7427(3) 0.0541(8) Uani 1 1 d . . . . .
C7 C 0.1750(3) 0.63947(15) 0.8309(3) 0.0537(8) Uani 1 1 d . . . . .
C8 C 0.2001(3) 0.7148(2) 0.8472(4) 0.0737(11) Uani 1 1 d . . . . .
C9 C 0.0559(3) 0.63554(17) 0.7544(4) 0.0592(9) Uani 1 1 d . . . . .
H9 H 0.021758 0.652633 0.824966 0.071 Uiso 1 1 calc R U . . .
C10 C 0.0193(3) 0.6774(2) 0.6111(4) 0.0789(11) Uani 1 1 d . . . . .
H10A H 0.016870 0.724521 0.634372 0.095 Uiso 1 1 calc R U . . .
H10B H 0.065076 0.671361 0.550599 0.095 Uiso 1 1 calc R U . . .
C11 C -0.0879(3) 0.6510(2) 0.5311(4) 0.0882(13) Uani 1 1 d . . . . .
H11A H -0.139598 0.673163 0.566239 0.106 Uiso 1 1 calc R U . . .
H11B H -0.105395 0.657498 0.423646 0.106 Uiso 1 1 calc R U . . .
C12 C -0.0818(3) 0.5779(2) 0.5691(4) 0.0728(11) Uani 1 1 d . . . . .
H12A H -0.143555 0.563690 0.592328 0.087 Uiso 1 1 calc R U . . .
H12B H -0.075515 0.551395 0.485741 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0256(3) 0.51094(17) 0.7812(4) 0.0550(8) Uani 1 1 d . . . . .
C14 C -0.0367(3) 0.4552(2) 0.7221(4) 0.0673(10) Uani 1 1 d . . . . .
H14 H -0.090910 0.460071 0.632893 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0207(3) 0.3936(2) 0.7913(5) 0.0746(11) Uani 1 1 d . . . . .
H15 H -0.063677 0.358183 0.746052 0.089 Uiso 1 1 calc R U . . .
C16 C 0.0562(3) 0.38239(19) 0.9245(5) 0.0726(11) Uani 1 1 d . . . . .
H16 H 0.066161 0.340682 0.970853 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1182(3) 0.43688(17) 0.9856(4) 0.0589(9) Uani 1 1 d . . . . .
C18 C 0.2439(3) 0.50523(18) 1.1279(4) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.302425 0.520319 1.202757 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1870(3) 0.54244(16) 1.0122(3) 0.0521(8) Uani 1 1 d . . . . .
C20 C 0.2048(3) 0.61515(16) 0.9944(3) 0.0582(9) Uani 1 1 d . . . . .
H20A H 0.277761 0.624884 1.043237 0.070 Uiso 1 1 calc R U . . .
H20B H 0.165073 0.640485 1.045874 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1053(2) 0.50033(16) 0.9189(3) 0.0516(8) Uani 1 1 d . . . . .
C22 C 0.3463(3) 0.36643(18) 1.0494(4) 0.0669(10) Uani 1 1 d . . . . .
C23 C 0.4303(3) 0.40659(19) 1.0546(4) 0.0730(10) Uani 1 1 d . . . . .
H23 H 0.457096 0.435860 1.134432 0.088 Uiso 1 1 calc R U . . .
C24 C 0.4741(3) 0.4030(2) 0.9407(5) 0.0794(11) Uani 1 1 d . . . . .
H24 H 0.530882 0.429981 0.944697 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4356(3) 0.3604(2) 0.8214(4) 0.0766(11) Uani 1 1 d . . . . .
C26 C 0.3529(4) 0.3202(2) 0.8198(5) 0.0930(13) Uani 1 1 d . . . . .
H26 H 0.326950 0.290401 0.740698 0.112 Uiso 1 1 calc R U . . .
C27 C 0.3075(3) 0.3227(2) 0.9318(5) 0.0903(13) Uani 1 1 d . . . . .
H27 H 0.251287 0.295281 0.928098 0.108 Uiso 1 1 calc R U . . .
C28 C 0.4824(4) 0.3586(3) 0.6944(5) 0.1148(17) Uani 1 1 d . . . . .
H28A H 0.446611 0.325915 0.621675 0.172 Uiso 1 1 calc R U . . .
H28B H 0.554668 0.346962 0.733345 0.172 Uiso 1 1 calc R U . . .
H28C H 0.475595 0.401899 0.647833 0.172 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.425(3) . ?
S1 O2 1.428(3) . ?
S1 N2 1.662(3) . ?
S1 C22 1.753(4) . ?
S2 C1 1.749(4) . ?
S2 C8 1.754(4) . ?
N1 C13 1.380(4) . ?
N1 C9 1.459(4) . ?
N1 C12 1.478(4) . ?
N2 C18 1.406(4) . ?
N2 C17 1.416(4) . ?
O1 C8 1.203(4) . ?
C1 C2 1.389(6) . ?
C1 C6 1.393(5) . ?
C2 C3 1.366(6) . ?
C3 C4 1.366(6) . ?
C4 C5 1.386(5) . ?
C5 C6 1.384(4) . ?
C6 C7 1.509(4) . ?
C7 C8 1.539(5) . ?
C7 C20 1.539(4) . ?
C7 C9 1.548(4) . ?
C9 C10 1.529(5) . ?
C10 C11 1.506(5) . ?
C11 C12 1.498(5) . ?
C13 C14 1.402(4) . ?
C13 C21 1.418(4) . ?
C14 C15 1.377(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.384(5) . ?
C17 C21 1.400(4) . ?
C18 C19 1.343(4) . ?
C19 C21 1.446(4) . ?
C19 C20 1.490(4) . ?
C22 C23 1.380(5) . ?
C22 C27 1.377(5) . ?
C23 C24 1.377(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.375(6) . ?
C25 C28 1.515(5) . ?
C26 C27 1.375(6) . ?

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
O3 S1 O2 120.67(19) . . ?
O3 S1 N2 106.74(17) . . ?
O2 S1 N2 105.32(17) . . ?
O3 S1 C22 109.41(19) . . ?
O2 S1 C22 109.52(19) . . ?
N2 S1 C22 103.76(15) . . ?
C1 S2 C8 92.14(19) . . ?
C13 N1 C9 127.6(3) . . ?
C13 N1 C12 118.8(3) . . ?
C9 N1 C12 110.2(3) . . ?
C18 N2 C17 106.7(3) . . ?
C18 N2 S1 118.7(2) . . ?
C17 N2 S1 123.0(2) . . ?
C2 C1 C6 121.6(4) . . ?
C2 C1 S2 124.3(3) . . ?
C6 C1 S2 114.1(3) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 120.3(4) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C7 127.8(3) . . ?
C1 C6 C7 114.7(3) . . ?
C6 C7 C8 106.0(3) . . ?
C6 C7 C20 114.3(3) . . ?
C8 C7 C20 103.2(3) . . ?
C6 C7 C9 115.9(3) . . ?
C8 C7 C9 105.1(3) . . ?
C20 C7 C9 110.9(3) . . ?
O1 C8 C7 124.2(4) . . ?
O1 C8 S2 122.9(3) . . ?
C7 C8 S2 112.9(3) . . ?
N1 C9 C10 101.7(3) . . ?
N1 C9 C7 117.5(3) . . ?
C10 C9 C7 112.6(3) . . ?
C11 C10 C9 104.2(3) . . ?
C12 C11 C10 104.5(3) . . ?
N1 C12 C11 105.7(3) . . ?
N1 C13 C14 120.1(3) . . ?
N1 C13 C21 124.0(3) . . ?
C14 C13 C21 115.8(3) . . ?
C15 C14 C13 122.5(4) . . ?
C16 C15 C14 122.6(4) . . ?
C15 C16 C17 116.0(3) . . ?
C16 C17 C21 123.5(3) . . ?
C16 C17 N2 128.5(3) . . ?
C21 C17 N2 108.0(3) . . ?
C19 C18 N2 110.6(3) . . ?
C18 C19 C21 107.7(3) . . ?
C18 C19 C20 123.9(3) . . ?
C21 C19 C20 128.2(3) . . ?
C19 C20 C7 114.7(3) . . ?
C17 C21 C13 119.7(3) . . ?
C17 C21 C19 106.9(3) . . ?
C13 C21 C19 133.3(3) . . ?
C23 C22 C27 120.0(4) . . ?
C23 C22 S1 119.3(3) . . ?
C27 C22 S1 120.5(3) . . ?
C24 C23 C22 119.5(4) . . ?
C25 C24 C23 121.3(4) . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 C28 120.7(4) . . ?
C26 C25 C28 121.1(4) . . ?
C27 C26 C25 121.8(4) . . ?
C26 C27 C22 119.2(4) . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_231019
_database_code_depnum_ccdc_archive 'CCDC 2305982'
loop_
_audit_author_name
_audit_author_address
'Yao-Bin Shen'
;Zaozhuang University
China
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-11-05 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            'C28 H24 N2 O3 S2'
_chemical_formula_weight         500.61

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'
O O 0.0106 0.0060 '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'
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                   24.189(4)
_cell_length_b                   8.6185(15)
_cell_length_c                   11.782(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.147(5)
_cell_angle_gamma                90
_cell_volume                     2391.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4193
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      25.010

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25292
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4193
_reflns_number_gt                2379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0266P)²+6.4306P] 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         4193
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
S1 S 0.13606(6) 0.33872(18) 0.86524(13) 0.0535(4) Uani 1 1 d . . . . .
S2 S 0.37943(7) 0.5323(2) 0.70299(15) 0.0702(5) Uani 1 1 d . . . . .
N1 N 0.18619(18) 0.4176(5) 0.8086(4) 0.0516(12) Uani 1 1 d . . . . .
N2 N 0.2805(2) 0.7505(5) 0.5999(4) 0.0572(13) Uani 1 1 d . . . . .
O1 O 0.12742(17) 0.4388(5) 0.9564(3) 0.0661(12) Uani 1 1 d . . . . .
O2 O 0.15354(17) 0.1822(4) 0.8902(4) 0.0693(12) Uani 1 1 d . . . . .
O3 O 0.3262(2) 0.3681(8) 0.3939(5) 0.117(2) Uani 1 1 d . . . . .
C1 C 0.0746(2) 0.3402(6) 0.7532(4) 0.0448(13) Uani 1 1 d . . . . .
C2 C 0.0723(3) 0.2466(7) 0.6567(5) 0.0552(15) Uani 1 1 d . . . . .
H2 H 0.103003 0.184639 0.651094 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0240(3) 0.2469(8) 0.5697(5) 0.0669(18) Uani 1 1 d . . . . .
H3 H 0.022111 0.183166 0.505278 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0226(3) 0.3402(8) 0.5750(5) 0.0625(18) Uani 1 1 d . . . . .
C5 C -0.0183(3) 0.4316(7) 0.6722(6) 0.0621(17) Uani 1 1 d . . . . .
H5 H -0.048913 0.493588 0.678481 0.075 Uiso 1 1 calc R U . . .
C6 C 0.0296(3) 0.4342(7) 0.7600(5) 0.0562(16) Uani 1 1 d . . . . .
H6 H 0.031780 0.499239 0.823815 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0747(3) 0.3390(10) 0.4782(6) 0.097(3) Uani 1 1 d . . . . .
H7A H -0.103227 0.403728 0.498711 0.146 Uiso 1 1 calc R U . . .
H7B H -0.088803 0.234784 0.465447 0.146 Uiso 1 1 calc R U . . .
H7C H -0.065580 0.377625 0.408242 0.146 Uiso 1 1 calc R U . . .
C8 C 0.2202(2) 0.3316(7) 0.7498(5) 0.0563(16) Uani 1 1 d . . . . .
H8 H 0.225324 0.224696 0.755031 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2445(2) 0.4270(7) 0.6846(5) 0.0507(15) Uani 1 1 d . . . . .
C10 C 0.2800(2) 0.3728(7) 0.6039(6) 0.0683(19) Uani 1 1 d . . . . .
H10A H 0.254760 0.342888 0.530876 0.082 Uiso 1 1 calc R U . . .
H10B H 0.300219 0.280308 0.637119 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3236(2) 0.4884(7) 0.5766(5) 0.0554(16) Uani 1 1 d . . . . .
C12 C 0.3514(3) 0.4081(9) 0.4863(7) 0.089(3) Uani 1 1 d . . . . .
C13 C 0.4109(3) 0.3681(8) 0.5388(7) 0.073(2) Uani 1 1 d . . . . .
C14 C 0.4468(3) 0.2853(9) 0.4836(8) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.433254 0.243298 0.409750 0.127 Uiso 1 1 calc R U . . .
C15 C 0.5023(4) 0.2671(12) 0.5403(10) 0.121(3) Uani 1 1 d . . . . .
H15 H 0.526838 0.210806 0.505613 0.146 Uiso 1 1 calc R U . . .
C16 C 0.5220(4) 0.3320(12) 0.6487(10) 0.123(3) Uani 1 1 d . . . . .
H16 H 0.560122 0.320474 0.685116 0.147 Uiso 1 1 calc R U . . .
C17 C 0.4868(3) 0.4144(10) 0.7061(7) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.500535 0.457258 0.779495 0.115 Uiso 1 1 calc R U . . .
C18 C 0.4301(3) 0.4295(8) 0.6481(6) 0.0659(18) Uani 1 1 d . . . . .
C19 C 0.2951(3) 0.6384(8) 0.5200(5) 0.0705(19) Uani 1 1 d . . . . .
H19 H 0.260154 0.609365 0.463698 0.085 Uiso 1 1 calc R U . . .
C20 C 0.3329(3) 0.7320(10) 0.4543(6) 0.090(2) Uani 1 1 d . . . . .
H20A H 0.368163 0.677155 0.456577 0.108 Uiso 1 1 calc R U . . .
H20B H 0.313428 0.746551 0.373406 0.108 Uiso 1 1 calc R U . . .
C21 C 0.3444(3) 0.8836(10) 0.5136(7) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.345763 0.965625 0.457849 0.127 Uiso 1 1 calc R U . . .
H21B H 0.380233 0.881550 0.570972 0.127 Uiso 1 1 calc R U . . .
C22 C 0.2955(3) 0.9076(8) 0.5714(6) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.306838 0.970256 0.641193 0.096 Uiso 1 1 calc R U . . .
H22B H 0.263817 0.957659 0.518700 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2378(2) 0.7294(7) 0.6594(5) 0.0469(14) Uani 1 1 d . . . . .
C24 C 0.2095(2) 0.8561(7) 0.6919(5) 0.0612(17) Uani 1 1 d . . . . .
H24 H 0.215807 0.953915 0.664065 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1721(3) 0.8414(7) 0.7643(5) 0.0635(17) Uani 1 1 d . . . . .
H25 H 0.154079 0.929579 0.783511 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1609(2) 0.7006(7) 0.8089(5) 0.0582(16) Uani 1 1 d . . . . .
H26 H 0.136658 0.691386 0.859518 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1874(2) 0.5749(6) 0.7743(5) 0.0483(14) Uani 1 1 d . . . . .
C28 C 0.2245(2) 0.5828(6) 0.6986(5) 0.0428(13) 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
S1 O2 1.424(4) . ?
S1 O1 1.429(4) . ?
S1 N1 1.657(5) . ?
S1 C1 1.749(5) . ?
S2 C18 1.751(6) . ?
S2 C11 1.808(6) . ?
N1 C8 1.402(7) . ?
N1 C27 1.417(7) . ?
N2 C23 1.386(7) . ?
N2 C19 1.448(8) . ?
N2 C22 1.461(7) . ?
O3 C12 1.173(7) . ?
C1 C6 1.374(7) . ?
C1 C2 1.384(7) . ?
C2 C3 1.367(8) . ?
C3 C4 1.397(9) . ?
C4 C5 1.375(8) . ?
C4 C7 1.496(8) . ?
C5 C6 1.366(8) . ?
C8 C9 1.346(7) . ?
C9 C28 1.450(7) . ?
C9 C10 1.494(7) . ?
C10 C11 1.537(8) . ?
C11 C19 1.544(8) . ?
C11 C12 1.545(8) . ?
C12 C13 1.471(9) . ?
C13 C18 1.373(8) . ?
C13 C14 1.394(9) . ?
C14 C15 1.366(11) . ?
C15 C16 1.376(11) . ?
C16 C17 1.396(11) . ?
C17 C18 1.391(8) . ?
C19 C20 1.553(8) . ?
C20 C21 1.478(10) . ?
C21 C22 1.509(9) . ?
C23 C24 1.388(8) . ?
C23 C28 1.408(7) . ?
C24 C25 1.382(8) . ?
C25 C26 1.373(8) . ?
C26 C27 1.367(7) . ?
C27 C28 1.403(7) . ?

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 O1 120.2(3) . . ?
O2 S1 N1 105.2(2) . . ?
O1 S1 N1 107.5(2) . . ?
O2 S1 C1 108.9(3) . . ?
O1 S1 C1 108.6(3) . . ?
N1 S1 C1 105.5(2) . . ?
C18 S2 C11 92.5(3) . . ?
C8 N1 C27 108.2(5) . . ?
C8 N1 S1 123.2(4) . . ?
C27 N1 S1 124.8(4) . . ?
C23 N2 C19 124.2(5) . . ?
C23 N2 C22 119.4(5) . . ?
C19 N2 C22 111.0(5) . . ?
C6 C1 C2 120.4(5) . . ?
C6 C1 S1 120.6(4) . . ?
C2 C1 S1 119.0(4) . . ?
C3 C2 C1 118.9(6) . . ?
C2 C3 C4 121.9(6) . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C7 122.0(7) . . ?
C3 C4 C7 120.7(7) . . ?
C6 C5 C4 122.0(6) . . ?
C5 C6 C1 119.5(6) . . ?
C9 C8 N1 109.9(5) . . ?
C8 C9 C28 107.5(5) . . ?
C8 C9 C10 124.1(5) . . ?
C28 C9 C10 128.1(6) . . ?
C9 C10 C11 116.9(5) . . ?
C10 C11 C19 111.8(5) . . ?
C10 C11 C12 106.3(5) . . ?
C19 C11 C12 107.4(6) . . ?
C10 C11 S2 112.5(4) . . ?
C19 C11 S2 110.9(4) . . ?
C12 C11 S2 107.5(4) . . ?
O3 C12 C13 125.0(7) . . ?
O3 C12 C11 123.7(6) . . ?
C13 C12 C11 110.7(6) . . ?
C18 C13 C14 121.4(7) . . ?
C18 C13 C12 113.2(6) . . ?
C14 C13 C12 125.3(7) . . ?
C15 C14 C13 118.6(8) . . ?
C14 C15 C16 120.1(8) . . ?
C15 C16 C17 122.4(8) . . ?
C18 C17 C16 116.8(8) . . ?
C13 C18 C17 120.7(7) . . ?
C13 C18 S2 115.2(5) . . ?
C17 C18 S2 124.1(6) . . ?
N2 C19 C11 115.4(5) . . ?
N2 C19 C20 103.7(6) . . ?
C11 C19 C20 113.2(5) . . ?
C21 C20 C19 107.0(6) . . ?
C20 C21 C22 104.5(6) . . ?
N2 C22 C21 103.8(6) . . ?
N2 C23 C24 120.5(5) . . ?
N2 C23 C28 122.4(5) . . ?
C24 C23 C28 116.8(5) . . ?
C25 C24 C23 122.1(6) . . ?
C26 C25 C24 122.1(6) . . ?
C27 C26 C25 116.0(5) . . ?
C26 C27 C28 124.2(5) . . ?
C26 C27 N1 129.2(5) . . ?
C28 C27 N1 106.6(5) . . ?
C27 C28 C23 118.7(5) . . ?
C27 C28 C9 107.8(5) . . ?
C23 C28 C9 133.4(5) . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 2352430'
loop_
_audit_author_name
_audit_author_address
'Yao-Bin Shen'
;Zaozhuang University
China
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-11-05 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            'C35 H29 Br N4 O3 S'
_chemical_formula_weight         665.59

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4970(8)
_cell_length_b                   12.2004(8)
_cell_length_c                   12.3148(8)
_cell_angle_alpha                78.604(2)
_cell_angle_beta                 66.263(2)
_cell_angle_gamma                73.732(2)
_cell_volume                     1510.84(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.75

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    1.473
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24085
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5345
_reflns_number_gt                3789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0638P)²+0.7517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5345
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.14385(5) 0.96644(3) -0.19276(4) 0.0889(2) Uani 1 1 d . . . . .
S1 S 0.31688(9) 0.38947(8) 0.66177(7) 0.0573(3) Uani 1 1 d . . . . .
N1 N 0.2471(3) 0.4181(2) 0.5615(2) 0.0505(7) Uani 1 1 d . . . . .
N2 N 0.0770(2) 0.3424(2) 0.3005(2) 0.0502(7) Uani 1 1 d . . . . .
N3 N 0.4333(2) 0.3095(2) 0.0318(2) 0.0483(6) Uani 1 1 d . . . . .
N4 N 0.4103(2) 0.4141(2) -0.0352(2) 0.0476(6) Uani 1 1 d . . . . .
O1 O 0.3841(3) 0.4784(2) 0.6374(2) 0.0666(7) Uani 1 1 d . . . . .
O2 O 0.2183(3) 0.3724(2) 0.7751(2) 0.0791(8) Uani 1 1 d . . . . .
O3 O 0.3584(2) 0.2382(2) 0.2293(2) 0.0653(7) Uani 1 1 d . . . . .
C1 C 0.3365(3) 0.6334(3) -0.1383(3) 0.0548(8) Uani 1 1 d . . . . .
H1 H 0.403564 0.579906 -0.185565 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2996(4) 0.7407(3) -0.1895(3) 0.0633(10) Uani 1 1 d . . . . .
H2 H 0.341729 0.760206 -0.270378 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1997(3) 0.8193(3) -0.1202(3) 0.0533(8) Uani 1 1 d . . . . .
C4 C 0.1392(3) 0.7926(3) -0.0019(3) 0.0588(9) Uani 1 1 d . . . . .
H4 H 0.072478 0.846980 0.044372 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1770(3) 0.6846(3) 0.0495(3) 0.0555(9) Uani 1 1 d . . . . .
H5 H 0.134998 0.666494 0.130642 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2766(3) 0.6022(2) -0.0177(2) 0.0412(7) Uani 1 1 d . . . . .
C7 C 0.3183(3) 0.4856(3) 0.0340(2) 0.0418(7) Uani 1 1 d . . . . .
C8 C 0.2667(3) 0.4345(2) 0.1622(2) 0.0417(7) Uani 1 1 d . . . . .
C9 C 0.3548(3) 0.3145(3) 0.1508(3) 0.0457(7) Uani 1 1 d . . . . .
C10 C 0.5308(3) 0.2178(3) -0.0270(3) 0.0500(8) Uani 1 1 d . . . . .
C11 C 0.5662(4) 0.1166(3) 0.0372(4) 0.0773(11) Uani 1 1 d . . . . .
H11 H 0.525561 0.107773 0.119720 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6633(5) 0.0280(4) -0.0229(5) 0.0947(14) Uani 1 1 d . . . . .
H12 H 0.687722 -0.040148 0.020065 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7232(4) 0.0398(4) -0.1440(4) 0.0870(13) Uani 1 1 d . . . . .
H13 H 0.788265 -0.019711 -0.183421 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6864(4) 0.1400(4) -0.2065(4) 0.0756(11) Uani 1 1 d . . . . .
H14 H 0.727028 0.148335 -0.289068 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5903(3) 0.2287(3) -0.1495(3) 0.0603(9) Uani 1 1 d . . . . .
H15 H 0.565508 0.295898 -0.193488 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1188(3) 0.4314(3) 0.2054(3) 0.0470(7) Uani 1 1 d . . . . .
H16 H 0.066257 0.505779 0.233944 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0791(4) 0.4096(4) 0.1094(3) 0.0742(11) Uani 1 1 d . . . . .
H17A H -0.003465 0.460702 0.112425 0.089 Uiso 0.732(18) 1 d R U P A 1
H17B H 0.144405 0.422554 0.031161 0.089 Uiso 0.732(18) 1 d R U P A 1
H17C H 0.052282 0.482009 0.067204 0.089 Uiso 0.268(18) 1 d R U P A 2
H17D H 0.152218 0.362713 0.052379 0.089 Uiso 0.268(18) 1 d R U P A 2
C18 C 0.0694(13) 0.2894(8) 0.1320(6) 0.085(3) Uani 0.732(18) 1 d . . P A 1
H18A H 0.153630 0.237273 0.101224 0.102 Uiso 0.732(18) 1 d R U P A 1
H18B H 0.011622 0.277478 0.097938 0.102 Uiso 0.732(18) 1 d R U P A 1
C19 C 0.0078(5) 0.2770(4) 0.2718(4) 0.0906(14) Uani 1 1 d . . . . .
H19A H -0.085485 0.308766 0.301743 0.109 Uiso 0.732(18) 1 d R U P A 1
H19B H 0.024830 0.197250 0.303221 0.109 Uiso 0.732(18) 1 d R U P A 1
H19C H -0.071821 0.268225 0.338699 0.109 Uiso 0.268(18) 1 d R U P A 2
H19D H 0.060725 0.201708 0.249706 0.109 Uiso 0.268(18) 1 d R U P A 2
C20 C 0.0749(3) 0.3337(3) 0.4147(3) 0.0462(8) Uani 1 1 d . . . . .
C21 C -0.0044(3) 0.2705(3) 0.5086(3) 0.0582(9) Uani 1 1 d . . . . .
H21 H -0.062665 0.240269 0.495081 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0015(3) 0.2516(3) 0.6212(3) 0.0614(9) Uani 1 1 d . . . . .
H22 H -0.050844 0.206481 0.679859 0.074 Uiso 1 1 calc R U . . .
C23 C 0.0799(3) 0.2957(3) 0.6496(3) 0.0561(9) Uani 1 1 d . . . . .
H23 H 0.082610 0.282040 0.725670 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1563(3) 0.3626(3) 0.5591(3) 0.0465(8) Uani 1 1 d . . . . .
C25 C 0.1563(3) 0.3824(2) 0.4427(3) 0.0413(7) Uani 1 1 d . . . . .
C26 C 0.2552(3) 0.4471(2) 0.3726(2) 0.0402(7) Uani 1 1 d . . . . .
C27 C 0.2877(3) 0.4985(3) 0.2458(2) 0.0436(7) Uani 1 1 d . . . . .
H27A H 0.378364 0.503440 0.213481 0.052 Uiso 1 1 calc R U . . .
H27B H 0.235426 0.576197 0.245425 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3086(3) 0.4646(3) 0.4439(3) 0.0489(8) Uani 1 1 d . . . . .
H28 H 0.376469 0.502052 0.419751 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4312(3) 0.2599(3) 0.6269(3) 0.0549(8) Uani 1 1 d . . . . .
C30 C 0.4000(4) 0.1572(4) 0.6850(4) 0.0739(11) Uani 1 1 d . . . . .
H30 H 0.318895 0.155889 0.745008 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4913(5) 0.0562(4) 0.6524(4) 0.0873(13) Uani 1 1 d . . . . .
H31 H 0.469717 -0.013301 0.689922 0.105 Uiso 1 1 calc R U . . .
C32 C 0.6119(5) 0.0556(4) 0.5668(4) 0.0811(12) Uani 1 1 d . . . . .
C33 C 0.7130(6) -0.0552(4) 0.5357(5) 0.125(2) Uani 1 1 d . . . . .
H33A H 0.752215 -0.079908 0.594611 0.187 Uiso 1 1 calc R U . . .
H33B H 0.778870 -0.042926 0.458903 0.187 Uiso 1 1 calc R U . . .
H33C H 0.671909 -0.112955 0.533892 0.187 Uiso 1 1 calc R U . . .
C34 C 0.6407(4) 0.1598(4) 0.5096(3) 0.0771(11) Uani 1 1 d . . . . .
H34 H 0.722399 0.160818 0.450419 0.093 Uiso 1 1 calc R U . . .
C35 C 0.5521(4) 0.2613(3) 0.5378(3) 0.0638(9) Uani 1 1 d . . . . .
H35 H 0.572859 0.330371 0.497684 0.077 Uiso 1 1 calc R U . . .
C18' C -0.021(2) 0.352(2) 0.1625(16) 0.074(7) Uani 0.268(18) 1 d . . P A 2
H18C H -0.019816 0.304038 0.107871 0.089 Uiso 0.268(18) 1 calc R U P A 2
H18D H -0.104670 0.405346 0.188354 0.089 Uiso 0.268(18) 1 calc R U P A 2


_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 C3 1.901(3) . ?
S1 O1 1.420(2) . ?
S1 O2 1.421(3) . ?
S1 N1 1.662(3) . ?
S1 C29 1.749(4) . ?
N1 C24 1.406(4) . ?
N1 C28 1.412(4) . ?
N2 C20 1.379(4) . ?
N2 C19 1.446(5) . ?
N2 C16 1.455(4) . ?
N3 C9 1.380(4) . ?
N3 N4 1.396(3) . ?
N3 C10 1.414(4) . ?
N4 C7 1.287(4) . ?
O3 C9 1.207(4) . ?
C1 C2 1.367(5) . ?
C1 C6 1.388(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(5) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(4) . ?
C7 C8 1.516(4) . ?
C8 C9 1.525(4) . ?
C8 C27 1.534(4) . ?
C8 C16 1.573(4) . ?
C10 C15 1.379(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.518(5) . ?
C16 H16 0.9800 . ?
C17 C18' 1.380(16) . ?
C17 C18 1.465(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.570(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C18' 1.566(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C20 C21 1.398(4) . ?
C20 C25 1.414(4) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(4) . ?
C25 C26 1.451(4) . ?
C26 C28 1.332(4) . ?
C26 C27 1.498(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9300 . ?
C29 C30 1.378(5) . ?
C29 C35 1.384(5) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(6) . ?
C31 H31 0.9300 . ?
C32 C34 1.384(6) . ?
C32 C33 1.513(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.60(16) . . ?
O1 S1 N1 104.97(14) . . ?
O2 S1 N1 107.00(15) . . ?
O1 S1 C29 108.88(16) . . ?
O2 S1 C29 109.23(17) . . ?
N1 S1 C29 105.00(14) . . ?
C24 N1 C28 107.3(2) . . ?
C24 N1 S1 126.2(2) . . ?
C28 N1 S1 121.9(2) . . ?
C20 N2 C19 120.9(3) . . ?
C20 N2 C16 126.2(2) . . ?
C19 N2 C16 111.4(3) . . ?
C9 N3 N4 111.9(2) . . ?
C9 N3 C10 129.8(3) . . ?
N4 N3 C10 118.4(2) . . ?
C7 N4 N3 108.8(2) . . ?
C2 C1 C6 121.7(3) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 Br1 119.9(3) . . ?
C2 C3 Br1 119.2(2) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.3(3) . . ?
C1 C6 C7 120.1(3) . . ?
C5 C6 C7 122.6(3) . . ?
N4 C7 C6 118.5(3) . . ?
N4 C7 C8 112.9(3) . . ?
C6 C7 C8 128.6(3) . . ?
C7 C8 C9 99.8(2) . . ?
C7 C8 C27 111.4(2) . . ?
C9 C8 C27 110.9(2) . . ?
C7 C8 C16 112.0(2) . . ?
C9 C8 C16 111.9(2) . . ?
C27 C8 C16 110.5(2) . . ?
O3 C9 N3 125.8(3) . . ?
O3 C9 C8 127.7(3) . . ?
N3 C9 C8 106.5(2) . . ?
C15 C10 C11 119.6(3) . . ?
C15 C10 N3 120.0(3) . . ?
C11 C10 N3 120.4(3) . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N2 C16 C17 103.0(3) . . ?
N2 C16 C8 115.2(2) . . ?
C17 C16 C8 114.2(3) . . ?
N2 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C8 C16 H16 108.0 . . ?
C18' C17 C16 108.6(7) . . ?
C18 C17 C16 106.7(4) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.5 . . ?
C18' C17 H17C 111.3 . . ?
C16 C17 H17C 109.6 . . ?
C18' C17 H17D 108.9 . . ?
C16 C17 H17D 110.2 . . ?
H17C C17 H17D 108.2 . . ?
C17 C18 C19 100.3(6) . . ?
C17 C18 H18A 112.4 . . ?
C19 C18 H18A 112.5 . . ?
C17 C18 H18B 110.9 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.3 . . ?
N2 C19 C18' 102.8(6) . . ?
N2 C19 C18 101.3(4) . . ?
N2 C19 H19A 111.6 . . ?
C18 C19 H19A 112.3 . . ?
N2 C19 H19B 111.4 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 109.2 . . ?
N2 C19 H19C 110.7 . . ?
C18' C19 H19C 111.9 . . ?
N2 C19 H19D 111.8 . . ?
C18' C19 H19D 110.5 . . ?
H19C C19 H19D 109.0 . . ?
N2 C20 C21 121.1(3) . . ?
N2 C20 C25 122.6(3) . . ?
C21 C20 C25 116.3(3) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 122.9(3) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 116.5(3) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
C23 C24 C25 122.9(3) . . ?
C23 C24 N1 129.3(3) . . ?
C25 C24 N1 107.7(2) . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 C26 106.6(3) . . ?
C20 C25 C26 133.7(3) . . ?
C28 C26 C25 108.2(3) . . ?
C28 C26 C27 123.1(3) . . ?
C25 C26 C27 128.5(3) . . ?
C26 C27 C8 116.2(2) . . ?
C26 C27 H27A 108.2 . . ?
C8 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C8 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C26 C28 N1 110.1(3) . . ?
C26 C28 H28 124.9 . . ?
N1 C28 H28 124.9 . . ?
C30 C29 C35 120.2(3) . . ?
C30 C29 S1 120.5(3) . . ?
C35 C29 S1 119.2(3) . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C34 118.1(4) . . ?
C31 C32 C33 121.3(4) . . ?
C34 C32 C33 120.5(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 121.7(4) . . ?
C35 C34 H34 119.2 . . ?
C32 C34 H34 119.2 . . ?
C34 C35 C29 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C29 C35 H35 120.4 . . ?
C17 C18' C19 104.4(11) . . ?
C17 C18' H18C 110.9 . . ?
C19 C18' H18C 110.9 . . ?
C17 C18' H18D 110.9 . . ?
C19 C18' H18D 110.9 . . ?
H18C C18' H18D 108.9 . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068



