# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_mo_240907b_a
_database_code_depnum_ccdc_archive 'CCDC 2500553'
loop_
_audit_author_name
_audit_author_address
'Yuejian Lin'
;Fudan University
China
;
_audit_update_record             
;
2025-11-05 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Br N3 O6 S'
_chemical_formula_sum            'C29 H22 Br N3 O6 S'
_chemical_formula_weight         620.46
_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'
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'

_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                   10.8071(12)
_cell_length_b                   11.4940(12)
_cell_length_c                   11.7684(12)
_cell_angle_alpha                81.247(4)
_cell_angle_beta                 67.573(3)
_cell_angle_gamma                79.206(4)
_cell_volume                     1322.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11487
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5008
_reflns_number_total             5820
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.030
_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)+(0.0381P)²+0.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2A = N2-H2B
 0.95 with sigma of 0.05
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Br1 Br 0.43964(2) 0.04466(2) 0.80341(2) 0.05113(9) Uani 1 1 d . . . . .
S1 S 0.82548(4) 0.49165(4) 0.69837(4) 0.02794(10) Uani 1 1 d . . . . .
N1 N 0.75573(15) 0.49871(13) 0.85307(13) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.83853(18) 0.48796(17) 1.21777(14) 0.0377(4) Uani 1 1 d D . . . .
H2A H 0.890(3) 0.508(2) 1.251(2) 0.054(7) Uiso 1 1 d D . . . .
H2B H 0.858(3) 0.409(2) 1.211(3) 0.066(8) Uiso 1 1 d D . . . .
N3 N 0.8760(2) 1.01810(14) 0.24878(16) 0.0414(4) Uani 1 1 d . . . . .
O1 O 0.94272(12) 0.55062(12) 0.65405(11) 0.0337(3) Uani 1 1 d . . . . .
O2 O 0.84204(14) 0.37076(12) 0.67483(12) 0.0374(3) Uani 1 1 d . . . . .
O3 O 0.82318(13) 0.75190(11) 0.77906(11) 0.0330(3) Uani 1 1 d . . . . .
O4 O 1.04808(13) 0.76061(12) 0.69925(12) 0.0373(3) Uani 1 1 d . . . . .
O5 O 0.97731(18) 1.01788(14) 0.15503(14) 0.0536(4) Uani 1 1 d . . . . .
O6 O 0.76383(18) 1.06932(15) 0.25419(16) 0.0546(4) Uani 1 1 d . . . . .
C1 C 0.72260(17) 0.39210(16) 0.93336(16) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.75286(18) 0.39511(16) 1.03376(16) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.742660 0.334364 1.099837 0.037 Uiso 1 1 calc R . . . .
C3 C 0.80312(17) 0.50492(15) 1.02509(15) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.84124(17) 0.55286(17) 1.10747(15) 0.0305(4) Uani 1 1 d . . . . .
C5 C 0.87388(18) 0.66881(17) 1.07799(16) 0.0330(4) Uani 1 1 d . . . . .
C6 C 0.86945(18) 0.73161(17) 0.96825(17) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.890998 0.810426 0.949621 0.041 Uiso 1 1 calc R . . . .
C7 C 0.83492(18) 0.68365(16) 0.88547(16) 0.0310(4) Uani 1 1 d . . . . .
C8 C 0.80250(17) 0.56889(15) 0.91382(15) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.70042(18) 0.57229(16) 0.64521(16) 0.0306(4) Uani 1 1 d . . . . .
C10 C 0.59551(19) 0.65189(17) 0.71336(17) 0.0341(4) Uani 1 1 d . . . . .
H10 H 0.589710 0.668125 0.792155 0.041 Uiso 1 1 calc R . . . .
C11 C 0.49879(19) 0.70775(18) 0.66490(17) 0.0368(4) Uani 1 1 d . . . . .
H11 H 0.427156 0.763567 0.710723 0.044 Uiso 1 1 calc R . . . .
C12 C 0.5045(2) 0.6838(2) 0.55098(18) 0.0402(4) Uani 1 1 d . . . . .
C13 C 0.6120(2) 0.6045(2) 0.48387(19) 0.0513(6) Uani 1 1 d . . . . .
H13 H 0.617817 0.588177 0.405112 0.062 Uiso 1 1 calc R . . . .
C14 C 0.7105(2) 0.5490(2) 0.52904(18) 0.0443(5) Uani 1 1 d . . . . .
H14 H 0.784235 0.495731 0.481682 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3950(2) 0.7405(2) 0.5017(2) 0.0547(6) Uani 1 1 d . . . . .
H15A H 0.310251 0.760089 0.570743 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.382115 0.684866 0.453059 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.421499 0.813248 0.449234 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.65328(18) 0.30752(16) 0.90638(16) 0.0316(4) Uani 1 1 d . . . . .
C17 C 0.54581(19) 0.34852(18) 0.86622(18) 0.0365(4) Uani 1 1 d . . . . .
H17 H 0.516070 0.431522 0.858705 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4819(2) 0.27053(19) 0.83720(19) 0.0392(4) Uani 1 1 d . . . . .
H18 H 0.408885 0.299287 0.809584 0.047 Uiso 1 1 calc R . . . .
C19 C 0.5256(2) 0.15000(18) 0.84889(17) 0.0375(4) Uani 1 1 d . . . . .
C20 C 0.6286(2) 0.10620(18) 0.89202(19) 0.0397(4) Uani 1 1 d . . . . .
H20 H 0.655810 0.022907 0.901493 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6924(2) 0.18507(17) 0.92157(17) 0.0365(4) Uani 1 1 d . . . . .
H21 H 0.762887 0.155546 0.952271 0.044 Uiso 1 1 calc R . . . .
C22 C 0.9099(2) 0.7268(2) 1.16543(19) 0.0434(5) Uani 1 1 d . . . . .
H22A H 0.831387 0.736986 1.242240 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.936532 0.804683 1.127477 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.985201 0.676493 1.183509 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.93986(19) 0.78001(15) 0.68838(17) 0.0319(4) Uani 1 1 d . . . . .
C24 C 0.91676(19) 0.83967(15) 0.57554(17) 0.0313(4) Uani 1 1 d . . . . .
C25 C 1.03012(19) 0.84804(16) 0.46839(17) 0.0334(4) Uani 1 1 d . . . . .
H25 H 1.117143 0.814579 0.469165 0.040 Uiso 1 1 calc R . . . .
C26 C 1.0166(2) 0.90497(17) 0.36057(17) 0.0359(4) Uani 1 1 d . . . . .
H26 H 1.093493 0.910638 0.286668 0.043 Uiso 1 1 calc R . . . .
C27 C 0.8894(2) 0.95317(16) 0.36282(17) 0.0357(4) Uani 1 1 d . . . . .
C28 C 0.7744(2) 0.94465(18) 0.4674(2) 0.0412(4) Uani 1 1 d . . . . .
H28 H 0.687678 0.977929 0.465717 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7886(2) 0.88639(18) 0.57488(19) 0.0406(4) Uani 1 1 d . . . . .
H29 H 0.711045 0.878398 0.647768 0.049 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
Br1 C19 1.9009(19) . ?
S1 N1 1.6924(14) . ?
S1 O1 1.4305(13) . ?
S1 O2 1.4233(14) . ?
S1 C9 1.7541(18) . ?
N1 C1 1.441(2) . ?
N1 C8 1.422(2) . ?
N2 H2A 0.87(2) . ?
N2 H2B 0.90(3) . ?
N2 C4 1.388(2) . ?
N3 O5 1.223(2) . ?
N3 O6 1.226(2) . ?
N3 C27 1.477(2) . ?
O3 C7 1.409(2) . ?
O3 C23 1.362(2) . ?
O4 C23 1.201(2) . ?
C1 C2 1.347(3) . ?
C1 C16 1.468(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.440(2) . ?
C3 C4 1.402(2) . ?
C3 C8 1.403(2) . ?
C4 C5 1.401(3) . ?
C5 C6 1.393(3) . ?
C5 C22 1.505(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 C8 1.387(2) . ?
C9 C10 1.381(3) . ?
C9 C14 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.388(3) . ?
C12 C15 1.511(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(3) . ?
C16 C21 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.486(3) . ?
C24 C25 1.389(3) . ?
C24 C29 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?

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
N1 S1 C9 103.76(8) . . ?
O1 S1 N1 107.17(7) . . ?
O1 S1 C9 110.56(8) . . ?
O2 S1 N1 107.83(8) . . ?
O2 S1 O1 118.30(8) . . ?
O2 S1 C9 108.21(9) . . ?
C1 N1 S1 119.75(12) . . ?
C8 N1 S1 121.51(12) . . ?
C8 N1 C1 106.93(14) . . ?
H2A N2 H2B 109(2) . . ?
C4 N2 H2A 115.1(17) . . ?
C4 N2 H2B 112.8(18) . . ?
O5 N3 O6 124.07(18) . . ?
O5 N3 C27 118.01(18) . . ?
O6 N3 C27 117.92(18) . . ?
C23 O3 C7 116.90(14) . . ?
N1 C1 C16 120.99(15) . . ?
C2 C1 N1 108.65(15) . . ?
C2 C1 C16 130.01(16) . . ?
C1 C2 H2 125.4 . . ?
C1 C2 C3 109.26(15) . . ?
C3 C2 H2 125.4 . . ?
C4 C3 C2 131.44(16) . . ?
C4 C3 C8 121.27(16) . . ?
C8 C3 C2 107.20(15) . . ?
N2 C4 C3 119.78(17) . . ?
N2 C4 C5 121.99(17) . . ?
C5 C4 C3 118.13(16) . . ?
C4 C5 C22 120.49(17) . . ?
C6 C5 C4 119.50(17) . . ?
C6 C5 C22 119.98(18) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.53(17) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 O3 121.15(16) . . ?
C6 C7 C8 118.39(16) . . ?
C8 C7 O3 120.30(16) . . ?
C3 C8 N1 107.90(15) . . ?
C7 C8 N1 131.79(16) . . ?
C7 C8 C3 120.14(16) . . ?
C10 C9 S1 123.40(14) . . ?
C10 C9 C14 120.92(17) . . ?
C14 C9 S1 115.66(14) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.91(17) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.34(18) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 118.46(19) . . ?
C11 C12 C15 120.98(19) . . ?
C13 C12 C15 120.55(19) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.40(19) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 118.94(19) . . ?
C13 C14 H14 120.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 120.25(17) . . ?
C17 C16 C21 118.78(17) . . ?
C21 C16 C1 120.97(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.06(18) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.00(19) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 Br1 118.21(15) . . ?
C20 C19 Br1 120.32(15) . . ?
C20 C19 C18 121.47(18) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.30(19) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.32(19) . . ?
C20 C21 H21 119.8 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 111.97(16) . . ?
O4 C23 O3 123.91(17) . . ?
O4 C23 C24 124.11(16) . . ?
C25 C24 C23 116.97(17) . . ?
C25 C24 C29 120.40(17) . . ?
C29 C24 C23 122.63(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.16(18) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.45(18) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 N3 118.31(18) . . ?
C26 C27 C28 122.78(18) . . ?
C28 C27 N3 118.91(18) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.43(19) . . ?
C29 C28 H28 120.8 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.74(18) . . ?
C28 C29 H29 120.1 . . ?

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
Br1 C19 C20 C21 178.29(14) . . . . ?
S1 N1 C1 C2 140.96(13) . . . . ?
S1 N1 C1 C16 -45.2(2) . . . . ?
S1 N1 C8 C3 -140.34(13) . . . . ?
S1 N1 C8 C7 44.6(3) . . . . ?
S1 C9 C10 C11 -177.51(14) . . . . ?
S1 C9 C14 C13 176.74(19) . . . . ?
N1 S1 C9 C10 18.81(18) . . . . ?
N1 S1 C9 C14 -159.53(15) . . . . ?
N1 C1 C2 C3 1.7(2) . . . . ?
N1 C1 C16 C17 -42.7(2) . . . . ?
N1 C1 C16 C21 137.99(18) . . . . ?
N2 C4 C5 C6 -177.30(17) . . . . ?
N2 C4 C5 C22 1.1(3) . . . . ?
N3 C27 C28 C29 -178.22(17) . . . . ?
O1 S1 N1 C1 -129.54(13) . . . . ?
O1 S1 N1 C8 8.53(16) . . . . ?
O1 S1 C9 C10 -95.80(17) . . . . ?
O1 S1 C9 C14 85.85(17) . . . . ?
O2 S1 N1 C1 -1.17(15) . . . . ?
O2 S1 N1 C8 136.89(14) . . . . ?
O2 S1 C9 C10 133.16(16) . . . . ?
O2 S1 C9 C14 -45.18(17) . . . . ?
O3 C7 C8 N1 0.1(3) . . . . ?
O3 C7 C8 C3 -174.52(15) . . . . ?
O3 C23 C24 C25 -165.70(15) . . . . ?
O3 C23 C24 C29 14.7(2) . . . . ?
O4 C23 C24 C25 15.5(3) . . . . ?
O4 C23 C24 C29 -164.17(19) . . . . ?
O5 N3 C27 C26 5.7(2) . . . . ?
O5 N3 C27 C28 -175.12(18) . . . . ?
O6 N3 C27 C26 -174.00(17) . . . . ?
O6 N3 C27 C28 5.2(3) . . . . ?
C1 N1 C8 C3 2.33(18) . . . . ?
C1 N1 C8 C7 -172.74(18) . . . . ?
C1 C2 C3 C4 176.28(18) . . . . ?
C1 C2 C3 C8 -0.2(2) . . . . ?
C1 C16 C17 C18 178.21(17) . . . . ?
C1 C16 C21 C20 -178.00(17) . . . . ?
C2 C1 C16 C17 129.7(2) . . . . ?
C2 C1 C16 C21 -49.6(3) . . . . ?
C2 C3 C4 N2 2.8(3) . . . . ?
C2 C3 C4 C5 -173.63(18) . . . . ?
C2 C3 C8 N1 -1.35(19) . . . . ?
C2 C3 C8 C7 174.39(16) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 C22 177.44(17) . . . . ?
C4 C3 C8 N1 -178.27(15) . . . . ?
C4 C3 C8 C7 -2.5(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 O3 176.01(16) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 N1 175.56(17) . . . . ?
C6 C7 C8 C3 1.0(3) . . . . ?
C7 O3 C23 O4 -7.8(2) . . . . ?
C7 O3 C23 C24 173.38(14) . . . . ?
C8 N1 C1 C2 -2.48(19) . . . . ?
C8 N1 C1 C16 171.37(15) . . . . ?
C8 C3 C4 N2 178.92(16) . . . . ?
C8 C3 C4 C5 2.4(3) . . . . ?
C9 S1 N1 C1 113.46(14) . . . . ?
C9 S1 N1 C8 -108.48(14) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C10 C11 C12 C15 177.0(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C15 C12 C13 C14 -177.9(2) . . . . ?
C16 C1 C2 C3 -171.45(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C17 C18 C19 Br1 -178.06(15) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C21 C16 C17 C18 -2.5(3) . . . . ?
C22 C5 C6 C7 -178.93(18) . . . . ?
C23 O3 C7 C6 70.6(2) . . . . ?
C23 O3 C7 C8 -114.02(18) . . . . ?
C23 C24 C25 C26 -178.43(16) . . . . ?
C23 C24 C29 C28 177.76(18) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C24 C29 C28 -1.9(3) . . . . ?
C25 C26 C27 N3 177.59(16) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C29 C24 C25 C26 1.2(3) . . . . ?

_shelx_SHELXL_version_number     2019/2
_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_ga_241128a_a
_database_code_depnum_ccdc_archive 'CCDC 2500554'
loop_
_audit_author_name
_audit_author_address
'Yuejian Lin'
;Fudan University
China
;
_audit_update_record             
;
2025-11-05 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H33 Cl2 N3 O5 S2, C4 H10 O'
_chemical_formula_sum            'C48 H43 Cl2 N3 O6 S2'
_chemical_formula_weight         892.87
_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 0.0150 0.0070 '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'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.2681(6)
_cell_length_b                   15.8022(6)
_cell_length_c                   34.5237(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8875.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.03
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1418 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8159.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            115884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.101
_diffrn_reflns_theta_max         53.101
_diffrn_reflns_theta_min         3.248
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             7864
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.063
_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)+(0.0670P)²+7.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1347
_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. Restrained distances
 C47'-O6
 1.42 with sigma of 0.01
 C47-C48 = C47'-C48'
 1.52 with sigma of 0.01
 C46-C47 = C46-C47'
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C47 \\sim C47': within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
Uanis(C47) \\sim Ueq, Uanis(C47') \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C48')
\\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
4. Others
 Sof(C48')=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47')=Sof(H47C)=Sof(H47D)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C47'(H47C,H47D)
5.b Me refined with riding coordinates:
 C36(H36A,H36B,H36C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C38(H38), C39(H39), C41(H41), C42(H42)
5.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C48(H48A,H48B,H48C), C48'(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.15446(4) 0.52900(3) 0.20378(2) 0.03313(17) Uani 1 1 d . . . . .
S2 S 0.21284(4) 0.68198(4) 0.44780(2) 0.03867(18) Uani 1 1 d . . . . .
Cl1 Cl 0.21056(6) 0.44437(8) 0.04877(2) 0.0846(3) Uani 1 1 d . . . . .
Cl2 Cl -0.12435(5) 0.61619(6) 0.48157(3) 0.0692(3) Uani 1 1 d . . . . .
N1 N 0.24952(12) 0.58693(12) 0.27829(6) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.22839(12) 0.45562(11) 0.21550(6) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.16852(13) 0.67665(12) 0.40335(6) 0.0351(5) Uani 1 1 d . . . . .
O1 O 0.41679(13) 0.29143(11) 0.27920(6) 0.0537(5) Uani 1 1 d . . . . .
O2 O 0.19387(11) 0.60856(10) 0.19891(5) 0.0399(4) Uani 1 1 d . . . . .
O3 O 0.11103(11) 0.49254(11) 0.17225(5) 0.0443(5) Uani 1 1 d . . . . .
O4 O 0.15189(12) 0.65736(13) 0.47495(5) 0.0500(5) Uani 1 1 d . . . . .
O5 O 0.24951(14) 0.76394(11) 0.45008(5) 0.0503(5) Uani 1 1 d . . . . .
C1 C 0.27445(14) 0.45188(13) 0.24971(7) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.28432(14) 0.51409(14) 0.28064(7) 0.0292(5) Uani 1 1 d . . . . .
C3 C 0.33798(15) 0.48746(14) 0.31267(7) 0.0336(5) Uani 1 1 d . . . . .
H3 H 0.343832 0.525092 0.333954 0.040 Uiso 1 1 calc R . . . .
C4 C 0.37926(15) 0.41414(14) 0.31413(7) 0.0343(6) Uani 1 1 d . . . . .
C5 C 0.37342(15) 0.35425(14) 0.28092(8) 0.0354(6) Uani 1 1 d . . . . .
C6 C 0.31551(15) 0.37619(13) 0.25028(7) 0.0320(5) Uani 1 1 d . . . . .
C7 C 0.29558(15) 0.33134(14) 0.21615(7) 0.0354(6) Uani 1 1 d . . . . .
H7 H 0.315924 0.277092 0.209166 0.043 Uiso 1 1 calc R . . . .
C8 C 0.24243(15) 0.37889(14) 0.19501(7) 0.0310(5) Uani 1 1 d . . . . .
C9 C 0.21043(15) 0.35632(15) 0.15630(7) 0.0353(6) Uani 1 1 d . . . . .
C10 C 0.22234(16) 0.40707(17) 0.12432(8) 0.0420(6) Uani 1 1 d . . . . .
H10 H 0.248506 0.460504 0.126960 0.050 Uiso 1 1 calc R . . . .
C11 C 0.19600(18) 0.3797(2) 0.08846(8) 0.0495(7) Uani 1 1 d . . . . .
C12 C 0.1591(2) 0.3025(2) 0.08371(9) 0.0634(9) Uani 1 1 d . . . . .
H12 H 0.140756 0.284786 0.058881 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1492(3) 0.2514(2) 0.11525(11) 0.0751(11) Uani 1 1 d . . . . .
H13 H 0.124794 0.197260 0.112186 0.090 Uiso 1 1 calc R . . . .
C14 C 0.1743(2) 0.27759(17) 0.15162(9) 0.0552(8) Uani 1 1 d . . . . .
H14 H 0.166851 0.241574 0.173368 0.066 Uiso 1 1 calc R . . . .
C15 C 0.21930(15) 0.70108(14) 0.37155(7) 0.0320(5) Uani 1 1 d . . . . .
C16 C 0.26516(16) 0.77417(14) 0.36607(8) 0.0378(6) Uani 1 1 d . . . . .
H16 H 0.267466 0.817291 0.385210 0.045 Uiso 1 1 calc R . . . .
C17 C 0.30730(16) 0.78132(15) 0.33149(8) 0.0389(6) Uani 1 1 d . . . . .
H17 H 0.338973 0.830901 0.327080 0.047 Uiso 1 1 calc R . . . .
C18 C 0.30567(15) 0.71919(14) 0.30263(7) 0.0345(6) Uani 1 1 d . . . . .
C19 C 0.25776(15) 0.64720(13) 0.30843(7) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.21398(15) 0.63856(14) 0.34295(7) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.15819(15) 0.57507(15) 0.35681(7) 0.0344(6) Uani 1 1 d . . . . .
H21 H 0.142805 0.525322 0.343172 0.041 Uiso 1 1 calc R . . . .
C22 C 0.13116(15) 0.59725(15) 0.39221(7) 0.0361(6) Uani 1 1 d . . . . .
C23 C 0.06718(16) 0.55491(17) 0.41503(8) 0.0414(6) Uani 1 1 d . . . . .
C24 C 0.00871(16) 0.60099(18) 0.43561(8) 0.0446(7) Uani 1 1 d . . . . .
H24 H 0.011040 0.661044 0.436228 0.054 Uiso 1 1 calc R . . . .
C25 C -0.05283(17) 0.5582(2) 0.45514(9) 0.0511(7) Uani 1 1 d . . . . .
C26 C -0.0584(2) 0.4711(2) 0.45450(10) 0.0602(9) Uani 1 1 d . . . . .
H26 H -0.101210 0.442930 0.468108 0.072 Uiso 1 1 calc R . . . .
C27 C -0.0009(2) 0.4254(2) 0.43379(10) 0.0589(8) Uani 1 1 d . . . . .
H27 H -0.004393 0.365404 0.432898 0.071 Uiso 1 1 calc R . . . .
C28 C 0.06188(18) 0.46681(18) 0.41428(9) 0.0489(7) Uani 1 1 d . . . . .
H28 H 0.101546 0.434937 0.400311 0.059 Uiso 1 1 calc R . . . .
C29 C 0.08913(15) 0.52857(14) 0.24414(7) 0.0324(5) Uani 1 1 d . . . . .
C30 C 0.06779(15) 0.60403(14) 0.26163(7) 0.0356(6) Uani 1 1 d . . . . .
H30 H 0.092731 0.655616 0.253788 0.043 Uiso 1 1 calc R . . . .
C31 C 0.00956(15) 0.60314(15) 0.29072(8) 0.0375(6) Uani 1 1 d . . . . .
H31 H -0.006067 0.654947 0.302580 0.045 Uiso 1 1 calc R . . . .
C32 C -0.02668(15) 0.52831(16) 0.30302(8) 0.0385(6) Uani 1 1 d . . . . .
C33 C -0.00338(17) 0.45316(15) 0.28486(8) 0.0423(6) Uani 1 1 d . . . . .
H33 H -0.026774 0.401218 0.293250 0.051 Uiso 1 1 calc R . . . .
C34 C 0.05271(16) 0.45271(15) 0.25509(8) 0.0402(6) Uani 1 1 d . . . . .
H34 H 0.066335 0.401451 0.242230 0.048 Uiso 1 1 calc R . . . .
C35 C -0.08955(17) 0.52820(19) 0.33472(9) 0.0508(7) Uani 1 1 d . . . . .
H35A H -0.065956 0.553713 0.358082 0.076 Uiso 1 1 calc GR . . . .
H35B H -0.106188 0.469857 0.340303 0.076 Uiso 1 1 calc GR . . . .
H35C H -0.137643 0.560960 0.326512 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.43383(18) 0.38924(16) 0.34699(8) 0.0441(7) Uani 1 1 d . . . . .
H36A H 0.457476 0.333320 0.341852 0.066 Uiso 1 1 calc R . . . .
H36B H 0.478146 0.430833 0.349709 0.066 Uiso 1 1 calc R . . . .
H36C H 0.401691 0.387237 0.370984 0.066 Uiso 1 1 calc R . . . .
C37 C 0.28988(15) 0.60490(15) 0.44668(7) 0.0342(5) Uani 1 1 d . . . . .
C38 C 0.26922(17) 0.52177(16) 0.45449(8) 0.0411(6) Uani 1 1 d . . . . .
H38 H 0.213732 0.506674 0.459562 0.049 Uiso 1 1 calc R . . . .
C39 C 0.33019(19) 0.46089(17) 0.45482(9) 0.0497(7) Uani 1 1 d . . . . .
H39 H 0.316013 0.403861 0.460398 0.060 Uiso 1 1 calc R . . . .
C40 C 0.4108(2) 0.4809(2) 0.44729(9) 0.0532(8) Uani 1 1 d . . . . .
C41 C 0.42948(19) 0.5635(2) 0.43867(10) 0.0620(9) Uani 1 1 d . . . . .
H41 H 0.484857 0.577887 0.432954 0.074 Uiso 1 1 calc R . . . .
C42 C 0.37014(18) 0.62661(19) 0.43804(9) 0.0516(7) Uani 1 1 d . . . . .
H42 H 0.384346 0.683327 0.431832 0.062 Uiso 1 1 calc R . . . .
C43 C 0.4774(3) 0.4139(3) 0.44926(12) 0.0853(13) Uani 1 1 d . . . . .
H43A H 0.504434 0.416382 0.474593 0.128 Uiso 1 1 calc GR . . . .
H43B H 0.517954 0.424199 0.428818 0.128 Uiso 1 1 calc GR . . . .
H43C H 0.452763 0.357855 0.445640 0.128 Uiso 1 1 calc GR . . . .
C44 C 0.35643(18) 0.72695(18) 0.26657(8) 0.0470(7) Uani 1 1 d . . . . .
H44A H 0.369689 0.786616 0.262016 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.325390 0.704712 0.244477 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.407398 0.694580 0.269655 0.071 Uiso 1 1 calc GR . . . .
O6 O 0.55641(16) 0.71693(16) 0.40930(7) 0.0755(7) Uani 1 1 d D . . . .
C45 C 0.5181(3) 0.7129(4) 0.34533(14) 0.122(2) Uani 1 1 d . . . . .
H45A H 0.494963 0.656973 0.350968 0.183 Uiso 1 1 calc GR . . . .
H45B H 0.538249 0.714124 0.318588 0.183 Uiso 1 1 calc GR . . . .
H45C H 0.475456 0.756106 0.348655 0.183 Uiso 1 1 calc GR . . . .
C46 C 0.5832(3) 0.7293(4) 0.37072(14) 0.1159(17) Uani 1 1 d D . . . .
H46A H 0.602366 0.788284 0.367311 0.139 Uiso 1 1 calc R . . . .
H46B H 0.629646 0.690849 0.364969 0.139 Uiso 1 1 calc R . . . .
C47 C 0.6115(6) 0.7373(5) 0.4406(2) 0.071(3) Uani 0.477(11) 1 d D U P A 1
H47A H 0.578693 0.754507 0.463410 0.085 Uiso 0.477(11) 1 calc R . P A 1
H47B H 0.645787 0.786217 0.432847 0.085 Uiso 0.477(11) 1 calc R . P A 1
C48 C 0.6657(6) 0.6672(6) 0.4517(3) 0.079(3) Uani 0.477(11) 1 d D U P A 1
H48A H 0.701026 0.652108 0.429816 0.119 Uiso 0.477(11) 1 calc GR . P A 1
H48B H 0.632303 0.618097 0.459103 0.119 Uiso 0.477(11) 1 calc GR . P A 1
H48C H 0.699814 0.684455 0.473738 0.119 Uiso 0.477(11) 1 calc GR . P A 1
C48' C 0.6158(10) 0.6844(9) 0.4684(3) 0.147(6) Uani 0.523(11) 1 d D U P A 2
H48D H 0.563239 0.711173 0.474970 0.220 Uiso 0.523(11) 1 calc GR . P A 2
H48E H 0.658296 0.703826 0.486419 0.220 Uiso 0.523(11) 1 calc GR . P A 2
H48F H 0.610227 0.622786 0.470302 0.220 Uiso 0.523(11) 1 calc GR . P A 2
C47' C 0.6390(5) 0.7075(9) 0.4287(3) 0.116(4) Uani 0.523(11) 1 d D U P A 2
H47C H 0.672063 0.662385 0.416346 0.139 Uiso 0.523(11) 1 calc R . P A 2
H47D H 0.670237 0.761204 0.428150 0.139 Uiso 0.523(11) 1 calc R . 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
S1 N2 1.7189(19) . ?
S1 O2 1.4213(17) . ?
S1 O3 1.4199(18) . ?
S1 C29 1.752(3) . ?
S2 N3 1.698(2) . ?
S2 O4 1.419(2) . ?
S2 O5 1.4281(19) . ?
S2 C37 1.748(3) . ?
Cl1 C11 1.726(3) . ?
Cl2 C25 1.740(3) . ?
N1 C2 1.285(3) . ?
N1 C19 1.417(3) . ?
N2 C1 1.400(3) . ?
N2 C8 1.422(3) . ?
N3 C15 1.427(3) . ?
N3 C22 1.446(3) . ?
O1 C5 1.219(3) . ?
C1 C2 1.460(3) . ?
C1 C6 1.370(3) . ?
C2 C3 1.471(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.340(3) . ?
C4 C5 1.490(3) . ?
C4 C36 1.493(3) . ?
C5 C6 1.458(3) . ?
C6 C7 1.413(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(3) . ?
C8 C9 1.478(3) . ?
C9 C10 1.378(4) . ?
C9 C14 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 C12 1.369(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 C20 1.399(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(3) . ?
C18 C19 1.394(3) . ?
C18 C44 1.499(4) . ?
C19 C20 1.395(3) . ?
C20 C21 1.435(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.345(4) . ?
C22 C23 1.467(4) . ?
C23 C24 1.393(4) . ?
C23 C28 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 C34 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 C33 1.395(4) . ?
C32 C35 1.498(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.382(3) . ?
C37 C42 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(4) . ?
C40 C41 1.373(5) . ?
C40 C43 1.516(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O6 C46 1.415(5) . ?
O6 C47 1.440(7) . ?
O6 C47' 1.508(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.399(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.467(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C48' C47' 1.467(9) . ?
C47' H47C 0.9900 . ?
C47' H47D 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
N2 S1 C29 103.58(10) . . ?
O2 S1 N2 107.99(10) . . ?
O2 S1 C29 111.78(11) . . ?
O3 S1 N2 104.77(10) . . ?
O3 S1 O2 119.51(11) . . ?
O3 S1 C29 107.84(12) . . ?
N3 S2 C37 104.47(11) . . ?
O4 S2 N3 106.67(11) . . ?
O4 S2 O5 120.29(12) . . ?
O4 S2 C37 108.94(12) . . ?
O5 S2 N3 105.79(11) . . ?
O5 S2 C37 109.49(12) . . ?
C2 N1 C19 120.9(2) . . ?
C1 N2 S1 126.97(15) . . ?
C1 N2 C8 107.32(18) . . ?
C8 N2 S1 124.78(16) . . ?
C15 N3 S2 115.86(16) . . ?
C15 N3 C22 105.87(19) . . ?
C22 N3 S2 117.51(16) . . ?
N2 C1 C2 130.3(2) . . ?
C6 C1 N2 108.1(2) . . ?
C6 C1 C2 121.6(2) . . ?
N1 C2 C1 120.6(2) . . ?
N1 C2 C3 124.4(2) . . ?
C1 C2 C3 115.0(2) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 C2 125.0(2) . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C36 123.7(2) . . ?
C5 C4 C36 117.1(2) . . ?
O1 C5 C4 121.2(2) . . ?
O1 C5 C6 122.1(2) . . ?
C6 C5 C4 116.6(2) . . ?
C1 C6 C5 122.2(2) . . ?
C1 C6 C7 108.3(2) . . ?
C7 C6 C5 129.3(2) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 H7 125.8 . . ?
N2 C8 C9 126.8(2) . . ?
C7 C8 N2 107.9(2) . . ?
C7 C8 C9 125.2(2) . . ?
C10 C9 C8 122.3(2) . . ?
C10 C9 C14 119.3(2) . . ?
C14 C9 C8 118.1(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 Cl1 119.0(2) . . ?
C12 C11 Cl1 119.5(2) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 N3 129.9(2) . . ?
C16 C15 C20 121.6(2) . . ?
C20 C15 N3 108.4(2) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C18 123.3(2) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C44 121.6(2) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 C44 119.6(2) . . ?
C18 C19 N1 119.7(2) . . ?
C18 C19 C20 119.2(2) . . ?
C20 C19 N1 120.9(2) . . ?
C15 C20 C21 107.3(2) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 C21 132.5(2) . . ?
C20 C21 H21 125.4 . . ?
C22 C21 C20 109.1(2) . . ?
C22 C21 H21 125.4 . . ?
N3 C22 C23 123.4(2) . . ?
C21 C22 N3 109.3(2) . . ?
C21 C22 C23 126.9(2) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 C22 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 Cl2 118.8(2) . . ?
C26 C25 Cl2 119.4(2) . . ?
C26 C25 C24 121.9(3) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 S1 119.79(19) . . ?
C30 C29 C34 121.2(2) . . ?
C34 C29 S1 118.57(18) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 118.2(2) . . ?
C31 C32 C35 121.0(2) . . ?
C33 C32 C35 120.9(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 H34 120.6 . . ?
C33 C34 C29 118.8(2) . . ?
C33 C34 H34 120.6 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4 C36 H36A 109.5 . . ?
C4 C36 H36B 109.5 . . ?
C4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S2 118.9(2) . . ?
C38 C37 C42 120.5(2) . . ?
C42 C37 S2 120.6(2) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C43 120.9(3) . . ?
C41 C40 C39 118.1(3) . . ?
C41 C40 C43 121.0(3) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 118.3(3) . . ?
C37 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 H44A 109.5 . . ?
C18 C44 H44B 109.5 . . ?
C18 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 O6 C47 118.9(5) . . ?
C46 O6 C47' 99.1(4) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O6 C46 H46A 109.8 . . ?
O6 C46 H46B 109.8 . . ?
C45 C46 O6 109.4(5) . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
O6 C47 H47A 108.8 . . ?
O6 C47 H47B 108.8 . . ?
O6 C47 C48 113.7(7) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
O6 C47' H47C 111.3 . . ?
O6 C47' H47D 111.3 . . ?
C48' C47' O6 102.2(8) . . ?
C48' C47' H47C 111.3 . . ?
C48' C47' H47D 111.3 . . ?
H47C C47' H47D 109.2 . . ?

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 N2 C1 C2 -12.5(4) . . . . ?
S1 N2 C1 C6 169.56(17) . . . . ?
S1 N2 C8 C7 -170.10(17) . . . . ?
S1 N2 C8 C9 14.0(3) . . . . ?
S1 C29 C30 C31 173.21(19) . . . . ?
S1 C29 C34 C33 -175.1(2) . . . . ?
S2 N3 C15 C16 -51.9(3) . . . . ?
S2 N3 C15 C20 131.11(18) . . . . ?
S2 N3 C22 C21 -130.42(19) . . . . ?
S2 N3 C22 C23 55.8(3) . . . . ?
S2 C37 C38 C39 -178.0(2) . . . . ?
S2 C37 C42 C41 178.1(2) . . . . ?
Cl1 C11 C12 C13 178.9(3) . . . . ?
Cl2 C25 C26 C27 -179.3(2) . . . . ?
N1 C2 C3 C4 -175.0(2) . . . . ?
N1 C19 C20 C15 -176.4(2) . . . . ?
N1 C19 C20 C21 1.9(4) . . . . ?
N2 S1 C29 C30 129.7(2) . . . . ?
N2 S1 C29 C34 -57.4(2) . . . . ?
N2 C1 C2 N1 -2.3(4) . . . . ?
N2 C1 C2 C3 179.6(2) . . . . ?
N2 C1 C6 C5 176.0(2) . . . . ?
N2 C1 C6 C7 0.1(3) . . . . ?
N2 C8 C9 C10 54.3(4) . . . . ?
N2 C8 C9 C14 -132.1(3) . . . . ?
N3 S2 C37 C38 -83.6(2) . . . . ?
N3 S2 C37 C42 96.3(2) . . . . ?
N3 C15 C16 C17 -178.4(2) . . . . ?
N3 C15 C20 C19 179.7(2) . . . . ?
N3 C15 C20 C21 0.9(3) . . . . ?
N3 C22 C23 C24 34.3(4) . . . . ?
N3 C22 C23 C28 -149.5(3) . . . . ?
O1 C5 C6 C1 -171.5(2) . . . . ?
O1 C5 C6 C7 3.5(4) . . . . ?
O2 S1 N2 C1 67.6(2) . . . . ?
O2 S1 N2 C8 -124.87(19) . . . . ?
O2 S1 C29 C30 13.7(2) . . . . ?
O2 S1 C29 C34 -173.42(19) . . . . ?
O3 S1 N2 C1 -164.04(19) . . . . ?
O3 S1 N2 C8 3.5(2) . . . . ?
O3 S1 C29 C30 -119.6(2) . . . . ?
O3 S1 C29 C34 53.3(2) . . . . ?
O4 S2 N3 C15 178.58(16) . . . . ?
O4 S2 N3 C22 -54.9(2) . . . . ?
O4 S2 C37 C38 30.1(2) . . . . ?
O4 S2 C37 C42 -150.0(2) . . . . ?
O5 S2 N3 C15 49.39(19) . . . . ?
O5 S2 N3 C22 175.91(18) . . . . ?
O5 S2 C37 C38 163.5(2) . . . . ?
O5 S2 C37 C42 -16.6(3) . . . . ?
C1 N2 C8 C7 -0.5(3) . . . . ?
C1 N2 C8 C9 -176.3(2) . . . . ?
C1 C2 C3 C4 3.0(4) . . . . ?
C1 C6 C7 C8 -0.4(3) . . . . ?
C2 N1 C19 C18 108.7(3) . . . . ?
C2 N1 C19 C20 -75.8(3) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C2 C1 C6 C7 -178.1(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C36 179.5(2) . . . . ?
C3 C4 C5 O1 171.9(3) . . . . ?
C3 C4 C5 C6 -6.1(3) . . . . ?
C4 C5 C6 C1 6.5(4) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C5 C6 C7 C8 -176.0(2) . . . . ?
C6 C1 C2 N1 175.4(2) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
C6 C7 C8 N2 0.5(3) . . . . ?
C6 C7 C8 C9 176.5(2) . . . . ?
C7 C8 C9 C10 -120.9(3) . . . . ?
C7 C8 C9 C14 52.7(4) . . . . ?
C8 N2 C1 C2 178.2(2) . . . . ?
C8 N2 C1 C6 0.2(3) . . . . ?
C8 C9 C10 C11 175.4(2) . . . . ?
C8 C9 C14 C13 -175.1(3) . . . . ?
C9 C10 C11 Cl1 179.4(2) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C9 C14 C13 -1.3(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C14 C9 C10 C11 1.9(4) . . . . ?
C15 N3 C22 C21 0.8(3) . . . . ?
C15 N3 C22 C23 -173.0(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C15 C20 C21 C22 -0.4(3) . . . . ?
C16 C15 C20 C19 2.4(4) . . . . ?
C16 C15 C20 C21 -176.3(2) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C16 C17 C18 C44 -176.1(3) . . . . ?
C17 C18 C19 N1 174.6(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C15 -0.9(3) . . . . ?
C18 C19 C20 C21 177.4(2) . . . . ?
C19 N1 C2 C1 179.0(2) . . . . ?
C19 N1 C2 C3 -3.1(4) . . . . ?
C19 C20 C21 C22 -178.9(2) . . . . ?
C20 C15 C16 C17 -1.8(4) . . . . ?
C20 C21 C22 N3 -0.3(3) . . . . ?
C20 C21 C22 C23 173.3(2) . . . . ?
C21 C22 C23 C24 -138.4(3) . . . . ?
C21 C22 C23 C28 37.8(4) . . . . ?
C22 N3 C15 C16 175.9(2) . . . . ?
C22 N3 C15 C20 -1.1(2) . . . . ?
C22 C23 C24 C25 176.8(3) . . . . ?
C22 C23 C28 C27 -176.3(3) . . . . ?
C23 C24 C25 Cl2 178.7(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
C29 S1 N2 C1 -51.1(2) . . . . ?
C29 S1 N2 C8 116.5(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C29 C34 C33 -2.3(4) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C30 C31 C32 C35 179.8(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C29 2.7(4) . . . . ?
C34 C29 C30 C31 0.5(4) . . . . ?
C35 C32 C33 C34 178.3(3) . . . . ?
C36 C4 C5 O1 -6.2(4) . . . . ?
C36 C4 C5 C6 175.7(2) . . . . ?
C37 S2 N3 C15 -66.14(18) . . . . ?
C37 S2 N3 C22 60.4(2) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C38 C37 C42 C41 -2.1(4) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C38 C39 C40 C43 177.7(3) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C42 C37 C38 C39 2.1(4) . . . . ?
C43 C40 C41 C42 -177.6(3) . . . . ?
C44 C18 C19 N1 -7.7(3) . . . . ?
C44 C18 C19 C20 176.8(2) . . . . ?
C46 O6 C47 C48 -88.0(9) . . . . ?
C46 O6 C47' C48' -173.6(9) . . . . ?
C47 O6 C46 C45 -174.8(5) . . . . ?
C47' O6 C46 C45 161.2(7) . . . . ?

_shelx_SHELXL_version_number     2019/2
_olex2_submission_special_instructions 'No special instructions were received'
