# Electronic Supplementary Material (ESI) for ChemComm.
# 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_b221212d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2264459'
loop_
_audit_author_name
_audit_author_address
TangYi
;China agricultural university
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2024-01-05 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            'C24 H21 N3 O3 S'
_chemical_formula_weight         431.50

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      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                   8.0853(5)
_cell_length_b                   10.9301(7)
_cell_length_c                   13.3531(8)
_cell_angle_alpha                104.791(2)
_cell_angle_beta                 92.638(2)
_cell_angle_gamma                111.152(2)
_cell_volume                     1051.52(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32847
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4845
_reflns_number_gt                4055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.2282P] 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         4845
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
S1 S 0.72436(5) 0.95490(3) 0.66790(3) 0.02952(12) Uani 1 1 d . . . . .
O1 O 0.87335(15) 0.98257(12) 0.74362(9) 0.0439(3) Uani 1 1 d . . . . .
O2 O 0.65729(16) 1.05872(11) 0.66670(9) 0.0409(3) Uani 1 1 d . . . . .
O3 O 0.42787(15) 0.68487(11) 0.84380(8) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.55163(16) 0.82445(12) 0.68118(10) 0.0312(3) Uani 1 1 d . . . . .
N2 N 0.59393(17) 0.72150(12) 0.70446(9) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.6127(2) 0.50752(13) 0.63386(10) 0.0388(3) Uani 1 1 d . . . . .
C1 C 0.5780(2) 0.60887(15) 0.62390(11) 0.0335(3) Uani 1 1 d . . . . .
H1 H 0.538698 0.606467 0.556606 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6698(2) 0.51299(15) 0.73700(12) 0.0331(3) Uani 1 1 d . . . . .
C3 C 0.7275(2) 0.41151(18) 0.75088(15) 0.0436(4) Uani 1 1 d . . . . .
H3 H 0.727811 0.343016 0.692953 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7836(3) 0.4127(2) 0.84989(17) 0.0546(5) Uani 1 1 d . . . . .
H4 H 0.821375 0.344620 0.858419 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7847(3) 0.5136(2) 0.93687(16) 0.0622(6) Uani 1 1 d . . . . .
H5 H 0.822516 0.513283 1.003613 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7293(3) 0.6148(2) 0.92410(14) 0.0519(5) Uani 1 1 d . . . . .
H6 H 0.731079 0.683580 0.982494 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6709(2) 0.61491(15) 0.82445(12) 0.0336(3) Uani 1 1 d . . . . .
C8 C 0.6022(2) 0.72117(15) 0.81217(11) 0.0309(3) Uani 1 1 d . . . . .
H8 H 0.682674 0.811660 0.857379 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3590(2) 0.78625(15) 0.86961(12) 0.0329(3) Uani 1 1 d . . . . .
C10 C 0.3094(3) 0.81259(19) 0.96813(13) 0.0456(4) Uani 1 1 d . . . . .
H10 H 0.333618 0.769732 1.015543 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2237(3) 0.9027(2) 0.99629(14) 0.0525(5) Uani 1 1 d . . . . .
H11 H 0.187935 0.918579 1.061968 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1917(3) 0.9683(2) 0.92753(15) 0.0495(4) Uani 1 1 d . . . . .
H12 H 0.134090 1.028804 0.946342 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2452(2) 0.94433(17) 0.82995(14) 0.0405(4) Uani 1 1 d . . . . .
H13 H 0.224374 0.990219 0.784003 0.049 Uiso 1 1 calc R U . . .
C14 C 0.32927(19) 0.85341(15) 0.79907(11) 0.0312(3) Uani 1 1 d . . . . .
C15 C 0.36892(19) 0.82204(16) 0.68801(11) 0.0315(3) Uani 1 1 d . . . . .
H15 H 0.361106 0.894906 0.660259 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2346(2) 0.68857(19) 0.61644(13) 0.0449(4) Uani 1 1 d . . . . .
H16 H 0.257360 0.659936 0.548582 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0898(3) 0.6105(2) 0.64206(18) 0.0663(6) Uani 1 1 d . . . . .
H17A H 0.062436 0.635663 0.709203 0.080 Uiso 1 1 calc R U . . .
H17B H 0.013385 0.529409 0.593300 0.080 Uiso 1 1 calc R U . . .
C18 C 0.76999(19) 0.88942(15) 0.54309(11) 0.0300(3) Uani 1 1 d . . . . .
C19 C 0.8980(2) 0.83306(18) 0.53119(14) 0.0409(4) Uani 1 1 d . . . . .
H19 H 0.969902 0.837333 0.589431 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9178(3) 0.7701(2) 0.43121(16) 0.0500(4) Uani 1 1 d . . . . .
H20 H 1.004384 0.732392 0.422786 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8121(2) 0.76180(17) 0.34351(14) 0.0454(4) Uani 1 1 d . . . . .
C22 C 0.6875(2) 0.82231(18) 0.35785(13) 0.0433(4) Uani 1 1 d . . . . .
H22 H 0.617921 0.820353 0.299560 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6645(2) 0.88508(17) 0.45628(12) 0.0380(3) Uani 1 1 d . . . . .
H23 H 0.579339 0.924197 0.464643 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8284(4) 0.6881(2) 0.23506(17) 0.0722(7) Uani 1 1 d . . . . .
H24A H 0.921304 0.749751 0.208725 0.108 Uiso 1 1 calc R U . . .
H24B H 0.716488 0.656383 0.189698 0.108 Uiso 1 1 calc R U . . .
H24C H 0.857826 0.611254 0.237527 0.108 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 O1 1.4260(12) . ?
S1 O2 1.4264(11) . ?
S1 N1 1.6522(13) . ?
S1 C18 1.7504(15) . ?
O3 C9 1.3875(17) . ?
O3 C8 1.4353(18) . ?
N1 N2 1.3880(16) . ?
N1 C15 1.4754(18) . ?
N2 C1 1.3733(18) . ?
N2 C8 1.4378(17) . ?
N3 C1 1.2726(19) . ?
N3 C2 1.412(2) . ?
C1 H1 0.9300 . ?
C2 C7 1.390(2) . ?
C2 C3 1.397(2) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.4961(19) . ?
C8 H8 0.9800 . ?
C9 C10 1.383(2) . ?
C9 C14 1.394(2) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.511(2) . ?
C15 C16 1.507(2) . ?
C15 H15 0.9800 . ?
C16 C17 1.296(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C18 C19 1.379(2) . ?
C18 C23 1.387(2) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C21 C24 1.504(2) . ?
C22 C23 1.373(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O1 S1 O2 120.28(7) . . ?
O1 S1 N1 108.63(7) . . ?
O2 S1 N1 105.36(7) . . ?
O1 S1 C18 108.63(7) . . ?
O2 S1 C18 109.62(7) . . ?
N1 S1 C18 102.90(7) . . ?
C9 O3 C8 117.65(11) . . ?
N2 N1 C15 119.10(11) . . ?
N2 N1 S1 115.08(9) . . ?
C15 N1 S1 124.93(10) . . ?
C1 N2 N1 118.66(12) . . ?
C1 N2 C8 122.43(12) . . ?
N1 N2 C8 116.54(11) . . ?
C1 N3 C2 116.14(13) . . ?
N3 C1 N2 125.31(14) . . ?
N3 C1 H1 117.3 . . ?
N2 C1 H1 117.3 . . ?
C7 C2 C3 119.14(15) . . ?
C7 C2 N3 122.64(13) . . ?
C3 C2 N3 118.21(14) . . ?
C4 C3 C2 120.12(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.92(16) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.49(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.46(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.87(15) . . ?
C2 C7 C8 120.22(13) . . ?
C6 C7 C8 119.86(14) . . ?
O3 C8 N2 111.61(12) . . ?
O3 C8 C7 106.85(11) . . ?
N2 C8 C7 108.87(12) . . ?
O3 C8 H8 109.8 . . ?
N2 C8 H8 109.8 . . ?
C7 C8 H8 109.8 . . ?
C10 C9 O3 116.52(14) . . ?
C10 C9 C14 120.57(14) . . ?
O3 C9 C14 122.79(13) . . ?
C9 C10 C11 120.11(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.05(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.74(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.50(16) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 117.98(14) . . ?
C13 C14 C15 118.79(13) . . ?
C9 C14 C15 122.98(13) . . ?
N1 C15 C16 109.30(13) . . ?
N1 C15 C14 113.35(11) . . ?
C16 C15 C14 113.50(13) . . ?
N1 C15 H15 106.7 . . ?
C16 C15 H15 106.7 . . ?
C14 C15 H15 106.7 . . ?
C17 C16 C15 125.10(17) . . ?
C17 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C19 C18 C23 120.68(14) . . ?
C19 C18 S1 120.58(12) . . ?
C23 C18 S1 118.52(11) . . ?
C18 C19 C20 118.88(16) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.65(16) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.14(15) . . ?
C20 C21 C24 121.58(18) . . ?
C22 C21 C24 120.28(19) . . ?
C23 C22 C21 121.42(16) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 119.19(15) . . ?
C22 C23 H23 120.4 . . ?
C18 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_mo_d8v23316_0m
_database_code_depnum_ccdc_archive 'CCDC 2270182'
loop_
_audit_author_name
_audit_author_address
tangyi
;China agricultural university
China
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Br3 N3 O3 S'
_chemical_formula_weight         670.22

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'
Br Br -0.2901 2.4595 '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                   10.8989(7)
_cell_length_b                   11.4714(7)
_cell_length_c                   11.6523(8)
_cell_angle_alpha                66.814(2)
_cell_angle_beta                 72.690(2)
_cell_angle_gamma                71.710(2)
_cell_volume                     1246.00(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    7129
_cell_measurement_theta_min      4.833
_cell_measurement_theta_max      49.245

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.972
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22982
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4620
_reflns_number_gt                3464
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0485P)²+4.5244P] 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         4620
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_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 0.00554(7) 0.18670(8) 0.64863(7) 0.0563(2) Uani 1 1 d . . . . .
Br2 Br -0.02591(9) 0.21567(8) 0.34617(7) 0.0651(3) Uani 1 1 d . . . . .
Br3 Br 0.31377(13) 0.47141(15) -0.15048(12) 0.0485(4) Uani 0.5 1 d . . P A 1
Br3' Br -0.11669(16) 0.77318(16) 0.05989(16) 0.0638(4) Uani 0.5 1 d . . P B 2
S1 S 0.32132(17) 0.42983(15) 0.42725(15) 0.0392(4) Uani 1 1 d . . . . .
O1 O 0.3287(4) 0.3065(4) 0.1248(4) 0.0342(9) Uani 1 1 d . . . . .
O2 O 0.3984(5) 0.5075(4) 0.3215(4) 0.0523(12) Uani 1 1 d . . . . .
O3 O 0.1965(5) 0.4884(4) 0.4864(5) 0.0512(12) Uani 1 1 d . . . . .
N1 N 0.5849(5) 0.0789(5) 0.3284(5) 0.0420(13) Uani 1 1 d . . . . .
N2 N 0.4018(5) 0.2579(4) 0.3142(4) 0.0312(11) Uani 1 1 d . . . . .
N3 N 0.2909(5) 0.3162(4) 0.3878(4) 0.0320(11) Uani 1 1 d . . . . .
C1 C 0.4765(6) 0.1407(5) 0.3791(6) 0.0361(14) Uani 1 1 d . . . . .
H1 H 0.4452 0.1038 0.4669 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6302(6) 0.1367(6) 0.1966(6) 0.0382(14) Uani 1 1 d . . . . .
C3 C 0.7554(7) 0.0746(7) 0.1395(7) 0.0477(17) Uani 1 1 d . . . . .
H3 H 0.8052 -0.0013 0.1894 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8029(7) 0.1262(7) 0.0113(7) 0.0491(17) Uani 1 1 d . . . . .
H4 H 0.8854 0.0857 -0.0267 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7290(7) 0.2382(7) -0.0620(6) 0.0463(16) Uani 1 1 d . . . . .
H5 H 0.7620 0.2731 -0.1497 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6094(6) 0.2981(6) -0.0086(6) 0.0374(14) Uani 1 1 d . . . . .
H6 H 0.5602 0.3735 -0.0597 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5597(6) 0.2484(5) 0.1208(5) 0.0314(13) Uani 1 1 d . . . . .
C8 C 0.4275(5) 0.3164(5) 0.1783(5) 0.0293(12) Uani 1 1 d . . . . .
H8 H 0.4269 0.4092 0.1557 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2205(6) 0.4114(5) 0.1182(6) 0.0341(13) Uani 1 1 d . . . . .
C10 C 0.1984(7) 0.4950(6) -0.0005(6) 0.0427(16) Uani 1 1 d . . . . .
C11 C 0.0916(7) 0.6009(7) -0.0086(7) 0.0510(18) Uani 1 1 d . . . . .
H11 H 0.0756 0.6590 -0.0889 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0095(7) 0.6211(6) 0.0998(8) 0.0514(19) Uani 1 1 d . . . . .
C13 C 0.0327(6) 0.5386(6) 0.2186(7) 0.0434(16) Uani 1 1 d . . . . .
H13 H -0.0226 0.5552 0.2922 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1386(6) 0.4301(6) 0.2295(6) 0.0362(14) Uani 1 1 d . . . . .
C15 C 0.1594(6) 0.3367(5) 0.3606(6) 0.0332(13) Uani 1 1 d . . . . .
H15 H 0.0932 0.3743 0.4234 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1378(6) 0.2003(6) 0.3909(6) 0.0397(15) Uani 1 1 d . . . . .
H16 H 0.2107 0.1573 0.3363 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1389(6) 0.1136(6) 0.5276(6) 0.0418(15) Uani 1 1 d . . . . .
H17A H 0.2259 0.0984 0.5457 0.050 Uiso 1 1 calc R U . . .
H17B H 0.1247 0.0292 0.5387 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4197(6) 0.3285(6) 0.5407(6) 0.0382(14) Uani 1 1 d . . . . .
C19 C 0.5540(7) 0.3101(7) 0.5102(7) 0.0512(17) Uani 1 1 d . . . . .
H19 H 0.5950 0.3581 0.4295 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6287(8) 0.2227(8) 0.5960(8) 0.059(2) Uani 1 1 d . . . . .
H20 H 0.7209 0.2109 0.5744 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5698(8) 0.1511(7) 0.7146(8) 0.0542(19) Uani 1 1 d . . . . .
C22 C 0.4362(8) 0.1742(7) 0.7446(7) 0.0580(19) Uani 1 1 d . . . . .
H22 H 0.3951 0.1280 0.8262 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3596(8) 0.2624(8) 0.6600(7) 0.0571(19) Uani 1 1 d . . . . .
H23 H 0.2671 0.2775 0.6833 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6509(10) 0.0470(8) 0.8094(9) 0.079(3) Uani 1 1 d . . . . .
H24A H 0.6179 0.0595 0.8918 0.119 Uiso 1 1 calc R U . . .
H24B H 0.7425 0.0535 0.7797 0.119 Uiso 1 1 calc R U . . .
H24C H 0.6443 -0.0382 0.8172 0.119 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
Br1 C17 1.937(6) . ?
Br2 C16 1.942(6) . ?
Br3 C10 1.887(7) . ?
Br3' C12 1.840(7) . ?
S1 O2 1.417(5) . ?
S1 O3 1.418(5) . ?
S1 N3 1.689(5) . ?
S1 C18 1.761(6) . ?
O1 C9 1.391(7) . ?
O1 C8 1.447(7) . ?
N1 C1 1.279(8) . ?
N1 C2 1.412(8) . ?
N2 C1 1.386(7) . ?
N2 N3 1.404(6) . ?
N2 C8 1.433(7) . ?
N3 C15 1.487(7) . ?
C1 H1 0.9400 . ?
C2 C7 1.380(8) . ?
C2 C3 1.427(9) . ?
C3 C4 1.373(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9400 . ?
C5 C6 1.360(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.387(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.505(8) . ?
C8 H8 0.9900 . ?
C9 C10 1.378(8) . ?
C9 C14 1.391(9) . ?
C10 C11 1.388(9) . ?
C11 C12 1.370(10) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(9) . ?
C13 C14 1.399(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.516(8) . ?
C15 C16 1.541(8) . ?
C15 H15 0.9900 . ?
C16 C17 1.510(8) . ?
C16 H16 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.367(9) . ?
C18 C23 1.369(9) . ?
C19 C20 1.360(10) . ?
C19 H19 0.9400 . ?
C20 C21 1.381(11) . ?
C20 H20 0.9400 . ?
C21 C22 1.356(11) . ?
C21 C24 1.519(10) . ?
C22 C23 1.367(10) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 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
O2 S1 O3 120.2(3) . . ?
O2 S1 N3 110.4(3) . . ?
O3 S1 N3 104.8(3) . . ?
O2 S1 C18 108.8(3) . . ?
O3 S1 C18 110.8(3) . . ?
N3 S1 C18 99.9(3) . . ?
C9 O1 C8 112.4(4) . . ?
C1 N1 C2 116.4(5) . . ?
C1 N2 N3 116.7(5) . . ?
C1 N2 C8 123.6(5) . . ?
N3 N2 C8 119.6(4) . . ?
N2 N3 C15 117.8(4) . . ?
N2 N3 S1 112.8(4) . . ?
C15 N3 S1 119.1(4) . . ?
N1 C1 N2 124.9(6) . . ?
N1 C1 H1 117.6 . . ?
N2 C1 H1 117.6 . . ?
C7 C2 N1 123.7(5) . . ?
C7 C2 C3 118.7(6) . . ?
N1 C2 C3 117.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.4(6) . . ?
C2 C7 C8 120.0(5) . . ?
C6 C7 C8 119.6(5) . . ?
N2 C8 O1 110.8(4) . . ?
N2 C8 C7 110.4(4) . . ?
O1 C8 C7 107.7(4) . . ?
N2 C8 H8 109.3 . . ?
O1 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C10 C9 C14 121.8(6) . . ?
C10 C9 O1 118.2(6) . . ?
C14 C9 O1 120.1(5) . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 Br3 121.2(5) . . ?
C11 C10 Br3 119.9(5) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 Br3' 110.7(5) . . ?
C13 C12 Br3' 128.3(6) . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 118.2(6) . . ?
C9 C14 C15 122.3(5) . . ?
C13 C14 C15 119.5(6) . . ?
N3 C15 C14 115.2(5) . . ?
N3 C15 C16 106.3(5) . . ?
C14 C15 C16 114.2(5) . . ?
N3 C15 H15 106.9 . . ?
C14 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C17 C16 C15 114.2(5) . . ?
C17 C16 Br2 110.0(4) . . ?
C15 C16 Br2 109.9(4) . . ?
C17 C16 H16 107.5 . . ?
C15 C16 H16 107.5 . . ?
Br2 C16 H16 107.5 . . ?
C16 C17 Br1 112.9(4) . . ?
C16 C17 H17A 109.0 . . ?
Br1 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
Br1 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C23 119.9(6) . . ?
C19 C18 S1 121.4(5) . . ?
C23 C18 S1 118.6(5) . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.3(7) . . ?
C22 C21 C24 120.1(8) . . ?
C20 C21 C24 121.6(8) . . ?
C21 C22 C23 122.1(7) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.9(7) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C1 N2 N3 C15 -118.9(5) . . . . ?
C8 N2 N3 C15 57.3(6) . . . . ?
C1 N2 N3 S1 96.1(5) . . . . ?
C8 N2 N3 S1 -87.7(5) . . . . ?
O2 S1 N3 N2 42.2(4) . . . . ?
O3 S1 N3 N2 173.0(4) . . . . ?
C18 S1 N3 N2 -72.2(4) . . . . ?
O2 S1 N3 C15 -102.3(5) . . . . ?
O3 S1 N3 C15 28.5(5) . . . . ?
C18 S1 N3 C15 143.3(4) . . . . ?
C2 N1 C1 N2 0.3(9) . . . . ?
N3 N2 C1 N1 -175.2(6) . . . . ?
C8 N2 C1 N1 8.8(9) . . . . ?
C1 N1 C2 C7 -4.9(9) . . . . ?
C1 N1 C2 C3 175.7(6) . . . . ?
C7 C2 C3 C4 -0.3(10) . . . . ?
N1 C2 C3 C4 179.2(6) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
N1 C2 C7 C6 -178.7(6) . . . . ?
C3 C2 C7 C6 0.7(9) . . . . ?
N1 C2 C7 C8 0.8(9) . . . . ?
C3 C2 C7 C8 -179.8(6) . . . . ?
C5 C6 C7 C2 -0.8(9) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C1 N2 C8 O1 107.6(6) . . . . ?
N3 N2 C8 O1 -68.3(6) . . . . ?
C1 N2 C8 C7 -11.6(7) . . . . ?
N3 N2 C8 C7 172.5(4) . . . . ?
C9 O1 C8 N2 88.8(5) . . . . ?
C9 O1 C8 C7 -150.4(5) . . . . ?
C2 C7 C8 N2 6.9(7) . . . . ?
C6 C7 C8 N2 -173.6(5) . . . . ?
C2 C7 C8 O1 -114.1(6) . . . . ?
C6 C7 C8 O1 65.4(6) . . . . ?
C8 O1 C9 C10 113.7(6) . . . . ?
C8 O1 C9 C14 -66.0(6) . . . . ?
C14 C9 C10 C11 0.2(9) . . . . ?
O1 C9 C10 C11 -179.4(5) . . . . ?
C14 C9 C10 Br3 178.0(4) . . . . ?
O1 C9 C10 Br3 -1.7(8) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
Br3 C10 C11 C12 -178.1(5) . . . . ?
C10 C11 C12 C13 1.3(10) . . . . ?
C10 C11 C12 Br3' 176.6(5) . . . . ?
C11 C12 C13 C14 -2.2(10) . . . . ?
Br3' C12 C13 C14 -176.6(5) . . . . ?
C10 C9 C14 C13 -1.1(9) . . . . ?
O1 C9 C14 C13 178.5(5) . . . . ?
C10 C9 C14 C15 178.1(5) . . . . ?
O1 C9 C14 C15 -2.3(8) . . . . ?
C12 C13 C14 C9 2.1(9) . . . . ?
C12 C13 C14 C15 -177.2(6) . . . . ?
N2 N3 C15 C14 -64.1(6) . . . . ?
S1 N3 C15 C14 78.6(6) . . . . ?
N2 N3 C15 C16 63.5(6) . . . . ?
S1 N3 C15 C16 -153.8(4) . . . . ?
C9 C14 C15 N3 57.4(7) . . . . ?
C13 C14 C15 N3 -123.4(6) . . . . ?
C9 C14 C15 C16 -66.1(7) . . . . ?
C13 C14 C15 C16 113.1(6) . . . . ?
N3 C15 C16 C17 60.3(6) . . . . ?
C14 C15 C16 C17 -171.5(5) . . . . ?
N3 C15 C16 Br2 -175.6(4) . . . . ?
C14 C15 C16 Br2 -47.4(6) . . . . ?
C15 C16 C17 Br1 58.7(6) . . . . ?
Br2 C16 C17 Br1 -65.3(5) . . . . ?
O2 S1 C18 C19 -14.9(6) . . . . ?
O3 S1 C18 C19 -149.2(6) . . . . ?
N3 S1 C18 C19 100.7(6) . . . . ?
O2 S1 C18 C23 168.3(5) . . . . ?
O3 S1 C18 C23 34.0(6) . . . . ?
N3 S1 C18 C23 -76.1(6) . . . . ?
C23 C18 C19 C20 2.6(11) . . . . ?
S1 C18 C19 C20 -174.2(6) . . . . ?
C18 C19 C20 C21 0.3(12) . . . . ?
C19 C20 C21 C22 -2.6(11) . . . . ?
C19 C20 C21 C24 176.3(7) . . . . ?
C20 C21 C22 C23 2.1(12) . . . . ?
C24 C21 C22 C23 -176.8(8) . . . . ?
C21 C22 C23 C18 0.7(12) . . . . ?
C19 C18 C23 C22 -3.1(11) . . . . ?
S1 C18 C23 C22 173.8(6) . . . . ?

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
C23 H23 Br3' 0.94 2.88 3.509(8) 125.4 2_566
C19 H19 Br3 0.94 3.11 4.041(7) 170.7 2_665
C17 H17B Br2 0.98 2.99 3.926(6) 160.8 2_556
C16 H16 O1 0.99 2.61 3.195(7) 117.6 .
C15 H15 Br1 0.99 2.79 3.309(6) 113.3 .
C11 H11 Br2 0.94 2.90 3.825(7) 166.7 2_565
C8 H8 O2 0.99 2.50 3.134(7) 121.8 .
C3 H3 Br1 0.94 2.96 3.869(7) 164.0 2_656
C1 H1 N1 0.94 2.49 3.369(8) 154.9 2_656

_refine_diff_density_max         0.904
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_9052_auto
_database_code_depnum_ccdc_archive 'CCDC 2311978'
loop_
_audit_author_name
_audit_author_address
Tang
;China agricultural university
China
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 O4 S'
_chemical_formula_sum            'C26 H25 N3 O4 S'
_chemical_formula_weight         475.55
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         chon
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   10.53610(10)
_cell_length_b                   17.8100(2)
_cell_length_c                   26.2442(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4924.67(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    54605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4660
_cell_measurement_theta_min      2.9570
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            148366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.756
_diffrn_reflns_theta_min         3.368
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 122.00   0.50    0.05    --   48.93  77.00-150.00  194
  2  ω     25.00 122.00   0.50    0.05    --   48.93  77.00 -90.00  194
  3  ω     25.00 122.00   0.50    0.05    --   48.93  77.00 -30.00  194
  4  ω     25.00 122.00   0.50    0.05    --   48.93  77.00  30.00  194
  5  ω     25.00 122.00   0.50    0.05    --   48.93  77.00  90.00  194
  6  ω     25.00 122.00   0.50    0.05    --   48.93  77.00 150.00  194
  7  ω     34.00 124.00   0.50    0.05    --   48.93  19.00  30.00  180
  8  ω     34.00 124.00   0.50    0.05    --   48.93  19.00  30.00  180
  9  ω     33.00 122.00   0.50    0.05    --   48.93  57.00  60.00  178
 10  ω     91.00 178.00   0.50    0.50    --  108.01  61.00  60.00  174
 11  ω     93.00 178.00   0.50    0.50    --  108.01  30.00  30.00  170
 12  ω     94.00 178.00   0.50    0.50    --  108.01  45.00-150.00  168
 13  ω     93.00 178.00   0.50    0.50    --  108.01  30.00 -60.00  170
 14  ω     91.00 178.00   0.50    0.50    --  108.01  61.00 -30.00  174
 15  ω     35.00  71.00   0.50    0.50    --  108.01 -61.00  90.00   72
 16  ω     38.00 112.00   0.50    0.50    --  108.01-125.00  30.00  148
 17  ω     35.00 105.00   0.50    0.50    --  108.01 -77.00   0.00  140
 18  ω     35.00  71.00   0.50    0.50    --  108.01 -61.00   0.00   72
 19  ω     38.00 112.00   0.50    0.50    --  108.01-125.00   0.00  148
 20  ω     13.00  96.00   0.50    0.05    --   48.93-125.00-150.00  166
 21  ω     38.00 112.00   0.50    0.50    --  108.01-125.00 -90.00  148
 22  ω     35.00 105.00   0.50    0.50    --  108.01 -95.00 -90.00  140
 23  ω     35.00 105.00   0.50    0.50    --  108.01 -95.00   0.00  140
 24  ω     35.00 105.00   0.50    0.50    --  108.01 -95.00 150.00  140
 25  ω    -23.00  65.00   0.50    0.05    --   48.93 -57.00  30.00  176
 26  ω    -25.00  43.00   0.50    0.05    --   48.93 -38.00 150.00  136
 27  ω    -26.00  26.00   0.50    0.05    --   48.93 -19.00  60.00  104
 28  ω    -26.00  26.00   0.50    0.05    --   48.93 -19.00  30.00  104
 29  ω    -25.00  43.00   0.50    0.05    --   48.93 -38.00 -90.00  136
 30  ω   -177.00 -89.00   0.50    0.50    -- -105.51 -54.00-122.94  176
 31  ω   -177.00 -89.00   0.50    0.50    -- -105.51 -58.00 -98.13  176
 32  ω   -177.00-134.00   0.50    0.50    -- -105.51 -63.00 118.59   86
 33  ω   -177.00 -80.00   0.50    0.50    -- -105.51 -81.00 160.59  194
 34  ω   -177.00 -88.00   0.50    0.50    -- -105.51 -62.00 174.73  178
 35  ω    -71.00 -32.00   0.50    0.50    -- -105.51  61.00  90.00   78
 36  ω    -71.00 -32.00   0.50    0.50    -- -105.51  61.00 -60.00   78
 37  ω    -93.00 -13.00   0.50    0.05    --  -46.43 125.00-150.00  160
 38  ω   -122.00 -32.00   0.50    0.50    -- -105.51 139.00  51.40  180
 39  ω   -128.00 -32.00   0.50    0.50    -- -105.51 148.00  18.40  192
 40  ω   -123.00 -32.00   0.50    0.50    -- -105.51 141.00 102.22  182
 41  ω   -123.00 -32.00   0.50    0.50    -- -105.51 141.00 102.22  182
 42  ω   -122.00 -32.00   0.50    0.50    -- -105.51 139.00 146.29  180
 43  ω   -122.00 -32.00   0.50    0.50    -- -105.51 139.00 146.29  180
 44  ω   -111.00 -35.00   0.50    0.50    -- -105.51 125.00 -90.00  152
 45  ω    -30.00  -5.00   0.50    0.05    --  -46.49  35.00  45.00   50
 46  ω   -113.00 -88.00   0.50    0.50    -- -105.44 -61.00 124.43   50
 47  ω   -119.00 -31.00   0.50    0.05    --  -46.49 -44.00-148.92  176
 48  ω   -120.00 -32.00   0.50    0.05    --  -46.49 -38.00 120.00  176
 49  ω   -120.00 -32.00   0.50    0.05    --  -46.49 -38.00 -90.00  176
 50  ω   -120.00 -32.00   0.50    0.05    --  -46.49 -38.00   0.00  176
 51  ω   -120.00 -32.00   0.50    0.05    --  -46.49 -38.00-150.00  176
 52  ω     25.00 122.00   0.50    0.05    --   48.99  77.00 120.00  194
 53  ω     25.00 122.00   0.50    0.05    --   48.99  77.00 -60.00  194
 54  ω     33.00 122.00   0.50    0.05    --   48.99  57.00 -60.00  178
 55  ω     25.00 122.00   0.50    0.05    --   48.99  77.00  60.00  194
 56  ω     25.00 122.00   0.50    0.05    --   48.99  77.00-120.00  194
 57  ω     25.00 122.00   0.50    0.05    --   48.99  77.00   0.00  194
 58  ω     25.00 122.00   0.50    0.05    --   48.99  77.00-180.00  194
 59  ω   -177.00-121.00   0.50    0.50    -- -105.44 -67.00-152.31  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0547397000
_diffrn_orient_matrix_UB_12      -0.0196469000
_diffrn_orient_matrix_UB_13      0.0527600000
_diffrn_orient_matrix_UB_21      0.0358789000
_diffrn_orient_matrix_UB_22      -0.0829746000
_diffrn_orient_matrix_UB_23      -0.0082040000
_diffrn_orient_matrix_UB_31      0.1307678000
_diffrn_orient_matrix_UB_32      0.0145071000
_diffrn_orient_matrix_UB_33      0.0243823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8298
_reflns_number_total             10285
_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       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10285
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.026
_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)+(0.0778P)²+0.3721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1342
_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
 C25-C43
 1.2 with sigma of 0.02
 C51-C49
 1.15 with sigma of 0.002
3. Rigid bond restraints
 C51, C49
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
4. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C32(H32), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C28(H28), C36(H36), C40(H40), C42(H42), C44(H44), C46(H46), C48(H48),
 C50(H50), C52(H52), C13(H13), C27(H27), C7(H7), C29(H29), C31(H31), C2(H2),
 C17(H17), C35(H35), C9(H9), C19(H19), C39(H39), C5(H5), C21(H21), C43(H43),
 C11(H11), C49(H49)
5.d X=CH2 refined with riding coordinates:
 C25(H25A,H25B), C51(H51A,H51B)
5.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.15922(10) 0.59456(5) 0.95169(4) 0.0846(3) Uani 1 1 d . . . . .
S2 S 0.60974(11) 0.82942(6) 0.68994(4) 0.0885(3) Uani 1 1 d . . . . .
O3 O 0.2972(2) 0.73535(13) 0.83818(8) 0.0698(5) Uani 1 1 d . . . . .
O7 O 0.7275(2) 0.63805(12) 0.60606(10) 0.0732(6) Uani 1 1 d . . . . .
O8 O 0.9490(2) 0.61939(16) 0.56363(9) 0.0804(6) Uani 1 1 d . . . . .
O1 O 0.2047(3) 0.51997(15) 0.95643(13) 0.1033(9) Uani 1 1 d . . . . .
O4 O 0.5153(3) 0.80226(17) 0.85562(11) 0.0962(8) Uani 1 1 d . . . . .
N2 N 0.1137(3) 0.68390(14) 0.87717(10) 0.0685(6) Uani 1 1 d . . . . .
O5 O 0.6689(3) 0.86253(16) 0.64657(12) 0.1033(9) Uani 1 1 d . . . . .
O2 O 0.2233(3) 0.65401(17) 0.97734(11) 0.1059(10) Uani 1 1 d . . . . .
N1 N 0.1547(3) 0.61068(15) 0.88853(11) 0.0768(7) Uani 1 1 d . . . . .
N3 N -0.0543(3) 0.75102(18) 0.83879(12) 0.0812(7) Uani 1 1 d . . . . .
O6 O 0.6626(4) 0.8419(2) 0.73893(12) 0.1142(10) Uani 1 1 d . . . . .
N5 N 0.5577(3) 0.71408(16) 0.63546(13) 0.0811(8) Uani 1 1 d . . . . .
N4 N 0.6014(3) 0.73602(18) 0.68365(14) 0.0907(9) Uani 1 1 d . . . . .
C1 C 0.9524(3) 0.64428(19) 0.61257(14) 0.0726(8) Uani 1 1 d . . . . .
C4 C 0.8341(3) 0.65471(19) 0.63483(14) 0.0746(8) Uani 1 1 d . . . . .
C6 C 0.1370(3) 0.81701(18) 0.86643(12) 0.0701(7) Uani 1 1 d . . . . .
C8 C -0.0022(3) 0.6901(2) 0.85389(13) 0.0751(8) Uani 1 1 d . . . . .
H8 H -0.047225 0.645865 0.848579 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5814(3) 0.68904(16) 0.54610(16) 0.0733(8) Uani 1 1 d . . . . .
C12 C 0.6495(3) 0.70217(17) 0.59565(14) 0.0720(8) Uani 1 1 d . . . . .
H12 H 0.703295 0.746800 0.592526 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2040(3) 0.74534(17) 0.87731(11) 0.0654(7) Uani 1 1 d . . . . .
H14 H 0.245780 0.748327 0.910604 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3995(3) 0.69100(19) 0.85270(12) 0.0716(7) Uani 1 1 d . . . . .
C18 C 0.0143(3) 0.8172(2) 0.84658(13) 0.0760(8) Uani 1 1 d . . . . .
C20 C 0.8217(4) 0.6811(2) 0.68480(15) 0.0902(10) Uani 1 1 d . . . . .
C22 C 0.3850(4) 0.61423(19) 0.85999(13) 0.0782(8) Uani 1 1 d . . . . .
N6 N 0.3837(3) 0.6607(2) 0.5912(2) 0.1185(15) Uani 1 1 d . . . . .
C24 C 1.0646(3) 0.6058(2) 0.53818(15) 0.0806(9) Uani 1 1 d . . . . .
H24A H 1.102914 0.559775 0.550600 0.097 Uiso 1 1 calc R U . . .
H24B H 1.123306 0.646823 0.544108 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4486(4) 0.85381(18) 0.68989(13) 0.0794(9) Uani 1 1 d . . . . .
C28 C 0.6457(3) 0.69720(19) 0.50061(15) 0.0798(9) Uani 1 1 d . . . . .
H28 H 0.730991 0.710644 0.500679 0.096 Uiso 1 1 calc R U . . .
C30 C 0.5155(4) 0.7259(2) 0.85889(15) 0.0834(9) Uani 1 1 d . . . . .
C32 C 0.2567(4) 0.5777(2) 0.85489(15) 0.0826(9) Uani 1 1 d . . . . .
H32 H 0.266805 0.525083 0.864933 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4545(3) 0.6678(2) 0.5463(2) 0.0917(12) Uani 1 1 d . . . . .
C36 C -0.0721(4) 0.5332(2) 0.97344(17) 0.0907(11) Uani 1 1 d . . . . .
H36 H -0.033878 0.486880 0.967851 0.109 Uiso 1 1 calc R U . . .
C38 C -0.0018(4) 0.59872(19) 0.96832(13) 0.0826(9) Uani 1 1 d . . . . .
C40 C 0.2503(5) 0.8614(3) 0.73162(17) 0.1017(13) Uani 1 1 d . . . . .
H40 H 0.200273 0.852494 0.760197 0.122 Uiso 1 1 calc R U . . .
C42 C 0.3951(5) 0.8833(2) 0.64666(15) 0.0958(12) Uani 1 1 d . . . . .
H42 H 0.444142 0.890329 0.617575 0.115 Uiso 1 1 calc R U . . .
C44 C 0.4924(5) 0.5721(3) 0.87039(17) 0.0977(12) Uani 1 1 d . . . . .
H44 H 0.484982 0.520644 0.875809 0.117 Uiso 1 1 calc R U . . .
C46 C 1.0617(4) 0.6596(2) 0.63986(15) 0.0859(10) Uani 1 1 d . . . . .
H46 H 1.141260 0.652348 0.625334 0.103 Uiso 1 1 calc R U . . .
C48 C 0.2018(4) 0.8845(2) 0.87344(16) 0.0863(10) Uani 1 1 d . . . . .
H48 H 0.283976 0.883913 0.886365 0.104 Uiso 1 1 calc R U . . .
C50 C 0.4586(4) 0.6639(3) 0.4544(2) 0.1071(15) Uani 1 1 d . . . . .
H50 H 0.417319 0.655775 0.423526 0.129 Uiso 1 1 calc R U . . .
C52 C 0.3762(5) 0.8428(2) 0.73327(14) 0.0911(11) Uani 1 1 d . . . . .
H52 H 0.412232 0.823285 0.762779 0.109 Uiso 1 1 calc R U . . .
C13 C -0.0599(5) 0.6673(2) 0.97768(15) 0.0976(13) Uani 1 1 d . . . . .
H13 H -0.013295 0.711562 0.976219 0.117 Uiso 1 1 calc R U . . .
C27 C -0.0407(4) 0.8856(3) 0.83302(18) 0.0975(12) Uani 1 1 d . . . . .
H27 H -0.121142 0.886760 0.818494 0.117 Uiso 1 1 calc R U . . .
C7 C 0.5835(4) 0.6854(2) 0.45498(19) 0.0945(11) Uani 1 1 d . . . . .
H7 H 0.626665 0.692123 0.424418 0.113 Uiso 1 1 calc R U . . .
C29 C 0.2684(6) 0.9026(3) 0.64652(17) 0.1032(13) Uani 1 1 d . . . . .
H29 H 0.232062 0.922508 0.617196 0.124 Uiso 1 1 calc R U . . .
C15 C 0.1954(5) 0.8926(3) 0.68939(19) 0.1040(13) Uani 1 1 d . . . . .
C31 C 0.6237(4) 0.6818(3) 0.86803(18) 0.1040(13) Uani 1 1 d . . . . .
H31 H 0.703461 0.703816 0.870831 0.125 Uiso 1 1 calc R U . . .
C2 C 0.3961(4) 0.6546(3) 0.4986(3) 0.1132(18) Uani 1 1 d . . . . .
H2 H 0.311916 0.638990 0.497854 0.136 Uiso 1 1 calc R U . . .
C33 C 1.0356(4) 0.5991(3) 0.48203(16) 0.0935(11) Uani 1 1 d . . . . .
H33A H 1.111592 0.585975 0.463923 0.140 Uiso 1 1 calc R U . . .
H33B H 1.003973 0.646185 0.469573 0.140 Uiso 1 1 calc R U . . .
H33C H 0.972714 0.560804 0.476877 0.140 Uiso 1 1 calc R U . . .
C17 C -0.1886(6) 0.6689(3) 0.98926(16) 0.1078(15) Uani 1 1 d . . . . .
H17 H -0.228369 0.715006 0.993993 0.129 Uiso 1 1 calc R U . . .
C35 C 0.1456(5) 0.9515(2) 0.8615(2) 0.1079(14) Uani 1 1 d . . . . .
H35 H 0.188541 0.996435 0.866954 0.129 Uiso 1 1 calc R U . . .
C9 C 0.6092(5) 0.6053(3) 0.8727(2) 0.1092(14) Uani 1 1 d . . . . .
H9 H 0.680629 0.575442 0.877665 0.131 Uiso 1 1 calc R U . . .
C37 C 0.6952(5) 0.6872(3) 0.71038(18) 0.1077(14) Uani 1 1 d . . . . .
H37 H 0.710976 0.710992 0.743464 0.129 Uiso 1 1 calc R U . . .
C19 C 1.0501(5) 0.6860(3) 0.68926(17) 0.1039(13) Uani 1 1 d . . . . .
H19 H 1.123060 0.696463 0.707922 0.125 Uiso 1 1 calc R U . . .
C39 C 0.9343(6) 0.6972(3) 0.71120(16) 0.1097(15) Uani 1 1 d . . . . .
H39 H 0.929851 0.715723 0.744276 0.132 Uiso 1 1 calc R U . . .
C5 C 0.4377(4) 0.6837(2) 0.6316(2) 0.1022(14) Uani 1 1 d . . . . .
H5 H 0.391502 0.679687 0.661674 0.123 Uiso 1 1 calc R U . . .
C41 C -0.2589(5) 0.6038(3) 0.99390(17) 0.1071(14) Uani 1 1 d . . . . .
C21 C 0.0251(6) 0.9518(2) 0.8413(2) 0.1163(17) Uani 1 1 d . . . . .
H21 H -0.012841 0.997350 0.832970 0.140 Uiso 1 1 calc R U . . .
C43 C 0.2113(5) 0.5779(3) 0.80010(18) 0.1066(14) Uani 1 1 d D . . . .
H43 H 0.164678 0.620282 0.791175 0.128 Uiso 1 1 calc R U . . .
C11 C -0.1994(5) 0.5368(3) 0.9869(2) 0.1051(13) Uani 1 1 d . . . . .
H11 H -0.244953 0.492493 0.991155 0.126 Uiso 1 1 calc R U . . .
C45 C 0.6261(5) 0.8418(3) 0.8710(3) 0.1241(17) Uani 1 1 d . . . . .
H45A H 0.695976 0.830379 0.848236 0.149 Uiso 1 1 calc R U . . .
H45B H 0.650215 0.826962 0.905270 0.149 Uiso 1 1 calc R U . . .
C23 C -0.4007(6) 0.6073(4) 1.0054(2) 0.145(2) Uani 1 1 d . . . . .
H23A H -0.419007 0.577343 1.034916 0.218 Uiso 1 1 calc R U . . .
H23B H -0.447512 0.588397 0.976770 0.218 Uiso 1 1 calc R U . . .
H23C H -0.424957 0.658433 1.011802 0.218 Uiso 1 1 calc R U . . .
C47 C 0.0544(7) 0.9136(5) 0.6887(3) 0.164(3) Uani 1 1 d . . . . .
H47A H 0.004522 0.870714 0.698198 0.246 Uiso 1 1 calc R U . . .
H47B H 0.030913 0.929633 0.655103 0.246 Uiso 1 1 calc R U . . .
H47C H 0.039481 0.953648 0.712468 0.246 Uiso 1 1 calc R U . . .
C3 C 0.5975(7) 0.9230(4) 0.8696(3) 0.166(3) Uani 1 1 d . . . . .
H3A H 0.569676 0.936629 0.835995 0.249 Uiso 1 1 calc R U . . .
H3B H 0.672484 0.950960 0.878067 0.249 Uiso 1 1 calc R U . . .
H3C H 0.531721 0.934203 0.893729 0.249 Uiso 1 1 calc R U . . .
C49 C 0.6333(8) 0.6139(4) 0.7216(4) 0.196(4) Uani 1 1 d D U . . .
H49 H 0.545598 0.613858 0.717656 0.235 Uiso 1 1 calc R U . . .
C25 C 0.2238(11) 0.5356(6) 0.7677(3) 0.222(6) Uani 1 1 d D . . . .
H25A H 0.269177 0.491551 0.773161 0.266 Uiso 1 1 calc R U . . .
H25B H 0.188580 0.545261 0.735855 0.266 Uiso 1 1 calc R U . . .
C51 C 0.6753(15) 0.5576(4) 0.7342(4) 0.258(7) Uani 1 1 d D U . . .
H51A H 0.762323 0.552814 0.739049 0.309 Uiso 1 1 calc R U . . .
H51B H 0.622223 0.516618 0.739653 0.309 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 O1 1.418(3) . ?
S1 O2 1.425(3) . ?
S1 N1 1.683(3) . ?
S1 C38 1.753(5) . ?
S2 O5 1.426(3) . ?
S2 O6 1.419(3) . ?
S2 N4 1.674(3) . ?
S2 C26 1.753(4) . ?
O3 C14 1.432(4) . ?
O3 C16 1.389(4) . ?
O7 C4 1.385(4) . ?
O7 C12 1.434(4) . ?
O8 C1 1.359(4) . ?
O8 C24 1.410(4) . ?
O4 C30 1.363(5) . ?
O4 C45 1.422(5) . ?
N2 N1 1.406(4) . ?
N2 C8 1.370(5) . ?
N2 C14 1.450(4) . ?
N1 C32 1.510(5) . ?
N3 C8 1.279(5) . ?
N3 C18 1.398(5) . ?
N5 N4 1.401(5) . ?
N5 C12 1.440(4) . ?
N5 C5 1.378(5) . ?
N4 C37 1.491(6) . ?
C1 C4 1.389(5) . ?
C1 C46 1.383(5) . ?
C4 C20 1.399(5) . ?
C6 C14 1.486(4) . ?
C6 C18 1.394(5) . ?
C6 C48 1.394(5) . ?
C8 H8 0.9300 . ?
C10 C12 1.503(5) . ?
C10 C28 1.380(5) . ?
C10 C34 1.389(5) . ?
C12 H12 0.9800 . ?
C14 H14 0.9800 . ?
C16 C22 1.389(5) . ?
C16 C30 1.381(5) . ?
C18 C27 1.395(5) . ?
C20 C37 1.496(7) . ?
C20 C39 1.404(7) . ?
C22 C32 1.506(6) . ?
C22 C44 1.386(5) . ?
N6 C34 1.399(6) . ?
N6 C5 1.272(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C33 1.510(6) . ?
C26 C42 1.372(6) . ?
C26 C52 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C7 1.381(6) . ?
C30 C31 1.405(6) . ?
C32 H32 0.9800 . ?
C32 C43 1.515(6) . ?
C34 C2 1.414(7) . ?
C36 H36 0.9300 . ?
C36 C38 1.389(6) . ?
C36 C11 1.388(7) . ?
C38 C13 1.388(6) . ?
C40 H40 0.9300 . ?
C40 C52 1.368(7) . ?
C40 C15 1.368(7) . ?
C42 H42 0.9300 . ?
C42 C29 1.378(7) . ?
C44 H44 0.9300 . ?
C44 C9 1.367(7) . ?
C46 H46 0.9300 . ?
C46 C19 1.385(6) . ?
C48 H48 0.9300 . ?
C48 C35 1.369(6) . ?
C50 H50 0.9300 . ?
C50 C7 1.370(7) . ?
C50 C2 1.346(8) . ?
C52 H52 0.9300 . ?
C13 H13 0.9300 . ?
C13 C17 1.390(8) . ?
C27 H27 0.9300 . ?
C27 C21 1.385(7) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C15 1.375(7) . ?
C15 C47 1.532(8) . ?
C31 H31 0.9300 . ?
C31 C9 1.377(7) . ?
C2 H2 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C41 1.381(8) . ?
C35 H35 0.9300 . ?
C35 C21 1.376(8) . ?
C9 H9 0.9300 . ?
C37 H37 0.9800 . ?
C37 C49 1.489(9) . ?
C19 H19 0.9300 . ?
C19 C39 1.364(7) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C41 C11 1.361(7) . ?
C41 C23 1.526(8) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C43 C25 1.144(7) . ?
C11 H11 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C3 1.478(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C51 1.145(3) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C51 H51A 0.9300 . ?
C51 H51B 0.9300 . ?

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 119.6(2) . . ?
O1 S1 N1 104.82(18) . . ?
O1 S1 C38 110.18(18) . . ?
O2 S1 N1 110.62(16) . . ?
O2 S1 C38 108.0(2) . . ?
N1 S1 C38 102.14(17) . . ?
O5 S2 N4 110.82(17) . . ?
O5 S2 C26 108.7(2) . . ?
O6 S2 O5 119.1(2) . . ?
O6 S2 N4 105.4(2) . . ?
O6 S2 C26 110.0(2) . . ?
N4 S2 C26 101.26(18) . . ?
C16 O3 C14 113.9(2) . . ?
C4 O7 C12 113.5(2) . . ?
C1 O8 C24 118.7(3) . . ?
C30 O4 C45 118.4(4) . . ?
N1 N2 C14 119.9(3) . . ?
C8 N2 N1 116.3(3) . . ?
C8 N2 C14 121.7(3) . . ?
N2 N1 S1 112.1(2) . . ?
N2 N1 C32 117.1(3) . . ?
C32 N1 S1 119.3(2) . . ?
C8 N3 C18 116.6(3) . . ?
N4 N5 C12 118.4(3) . . ?
C5 N5 N4 118.5(4) . . ?
C5 N5 C12 120.3(3) . . ?
N5 N4 S2 112.5(3) . . ?
N5 N4 C37 118.7(3) . . ?
C37 N4 S2 119.8(4) . . ?
O8 C1 C4 114.7(3) . . ?
O8 C1 C46 125.2(3) . . ?
C46 C1 C4 120.2(3) . . ?
O7 C4 C1 118.0(3) . . ?
O7 C4 C20 120.4(3) . . ?
C1 C4 C20 121.5(4) . . ?
C18 C6 C14 120.9(3) . . ?
C48 C6 C14 118.8(3) . . ?
C48 C6 C18 120.1(3) . . ?
N2 C8 H8 116.9 . . ?
N3 C8 N2 126.1(3) . . ?
N3 C8 H8 116.9 . . ?
C28 C10 C12 119.8(3) . . ?
C28 C10 C34 120.3(4) . . ?
C34 C10 C12 119.8(4) . . ?
O7 C12 N5 111.4(3) . . ?
O7 C12 C10 108.3(3) . . ?
O7 C12 H12 109.3 . . ?
N5 C12 C10 109.3(3) . . ?
N5 C12 H12 109.3 . . ?
C10 C12 H12 109.3 . . ?
O3 C14 N2 110.8(2) . . ?
O3 C14 C6 107.1(2) . . ?
O3 C14 H14 109.8 . . ?
N2 C14 C6 109.6(3) . . ?
N2 C14 H14 109.8 . . ?
C6 C14 H14 109.8 . . ?
C22 C16 O3 120.8(3) . . ?
C30 C16 O3 117.6(3) . . ?
C30 C16 C22 121.6(3) . . ?
C6 C18 N3 122.2(3) . . ?
C6 C18 C27 118.8(4) . . ?
C27 C18 N3 119.0(4) . . ?
C4 C20 C37 121.9(4) . . ?
C4 C20 C39 116.9(4) . . ?
C39 C20 C37 121.1(4) . . ?
C16 C22 C32 120.7(3) . . ?
C44 C22 C16 118.1(4) . . ?
C44 C22 C32 121.1(4) . . ?
C5 N6 C34 115.7(3) . . ?
O8 C24 H24A 110.2 . . ?
O8 C24 H24B 110.2 . . ?
O8 C24 C33 107.5(3) . . ?
H24A C24 H24B 108.5 . . ?
C33 C24 H24A 110.2 . . ?
C33 C24 H24B 110.2 . . ?
C42 C26 S2 119.6(3) . . ?
C42 C26 C52 120.5(4) . . ?
C52 C26 S2 119.9(3) . . ?
C10 C28 H28 120.0 . . ?
C10 C28 C7 120.0(4) . . ?
C7 C28 H28 120.0 . . ?
O4 C30 C16 116.1(3) . . ?
O4 C30 C31 124.7(4) . . ?
C16 C30 C31 119.1(4) . . ?
N1 C32 H32 107.0 . . ?
N1 C32 C43 109.2(3) . . ?
C22 C32 N1 114.8(3) . . ?
C22 C32 H32 107.0 . . ?
C22 C32 C43 111.5(4) . . ?
C43 C32 H32 107.0 . . ?
C10 C34 N6 122.8(4) . . ?
C10 C34 C2 117.4(4) . . ?
N6 C34 C2 119.8(4) . . ?
C38 C36 H36 119.9 . . ?
C11 C36 H36 119.9 . . ?
C11 C36 C38 120.1(4) . . ?
C36 C38 S1 120.3(3) . . ?
C13 C38 S1 120.5(3) . . ?
C13 C38 C36 119.1(4) . . ?
C52 C40 H40 118.9 . . ?
C15 C40 H40 118.9 . . ?
C15 C40 C52 122.3(4) . . ?
C26 C42 H42 120.2 . . ?
C26 C42 C29 119.7(4) . . ?
C29 C42 H42 120.2 . . ?
C22 C44 H44 119.7 . . ?
C9 C44 C22 120.7(4) . . ?
C9 C44 H44 119.7 . . ?
C1 C46 H46 120.7 . . ?
C1 C46 C19 118.6(4) . . ?
C19 C46 H46 120.7 . . ?
C6 C48 H48 119.7 . . ?
C35 C48 C6 120.7(4) . . ?
C35 C48 H48 119.7 . . ?
C7 C50 H50 120.2 . . ?
C2 C50 H50 120.2 . . ?
C2 C50 C7 119.6(5) . . ?
C26 C52 H52 120.8 . . ?
C40 C52 C26 118.3(4) . . ?
C40 C52 H52 120.8 . . ?
C38 C13 H13 120.4 . . ?
C38 C13 C17 119.2(4) . . ?
C17 C13 H13 120.4 . . ?
C18 C27 H27 120.1 . . ?
C21 C27 C18 119.8(4) . . ?
C21 C27 H27 120.1 . . ?
C28 C7 H7 119.7 . . ?
C50 C7 C28 120.6(5) . . ?
C50 C7 H7 119.7 . . ?
C42 C29 H29 119.7 . . ?
C15 C29 C42 120.5(4) . . ?
C15 C29 H29 119.7 . . ?
C40 C15 C29 118.6(5) . . ?
C40 C15 C47 121.2(5) . . ?
C29 C15 C47 120.1(5) . . ?
C30 C31 H31 120.7 . . ?
C9 C31 C30 118.6(4) . . ?
C9 C31 H31 120.7 . . ?
C34 C2 H2 119.0 . . ?
C50 C2 C34 122.1(4) . . ?
C50 C2 H2 119.0 . . ?
C24 C33 H33A 109.5 . . ?
C24 C33 H33B 109.5 . . ?
C24 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C17 H17 119.2 . . ?
C41 C17 C13 121.7(4) . . ?
C41 C17 H17 119.2 . . ?
C48 C35 H35 120.3 . . ?
C48 C35 C21 119.4(5) . . ?
C21 C35 H35 120.3 . . ?
C44 C9 C31 121.6(4) . . ?
C44 C9 H9 119.2 . . ?
C31 C9 H9 119.2 . . ?
N4 C37 C20 115.0(3) . . ?
N4 C37 H37 106.1 . . ?
C20 C37 H37 106.1 . . ?
C49 C37 N4 108.3(5) . . ?
C49 C37 C20 114.5(5) . . ?
C49 C37 H37 106.1 . . ?
C46 C19 H19 119.2 . . ?
C39 C19 C46 121.6(4) . . ?
C39 C19 H19 119.2 . . ?
C20 C39 H39 119.4 . . ?
C19 C39 C20 121.2(4) . . ?
C19 C39 H39 119.4 . . ?
N5 C5 H5 116.6 . . ?
N6 C5 N5 126.7(4) . . ?
N6 C5 H5 116.6 . . ?
C17 C41 C23 120.6(5) . . ?
C11 C41 C17 118.5(5) . . ?
C11 C41 C23 120.9(6) . . ?
C27 C21 H21 119.4 . . ?
C35 C21 C27 121.2(4) . . ?
C35 C21 H21 119.4 . . ?
C32 C43 H43 114.1 . . ?
C25 C43 C32 131.9(6) . . ?
C25 C43 H43 114.1 . . ?
C36 C11 H11 119.4 . . ?
C41 C11 C36 121.3(5) . . ?
C41 C11 H11 119.4 . . ?
O4 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
O4 C45 C3 108.0(5) . . ?
H45A C45 H45B 108.4 . . ?
C3 C45 H45A 110.1 . . ?
C3 C45 H45B 110.1 . . ?
C41 C23 H23A 109.5 . . ?
C41 C23 H23B 109.5 . . ?
C41 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C47 H47A 109.5 . . ?
C15 C47 H47B 109.5 . . ?
C15 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C3 H3A 109.5 . . ?
C45 C3 H3B 109.5 . . ?
C45 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C49 H49 114.5 . . ?
C51 C49 C37 131.1(10) . . ?
C51 C49 H49 114.5 . . ?
C43 C25 H25A 120.0 . . ?
C43 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C49 C51 H51A 120.0 . . ?
C49 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C32 C22 -72.0(4) . . . . ?
S1 N1 C32 C43 161.9(3) . . . . ?
S1 C38 C13 C17 178.0(3) . . . . ?
S2 N4 C37 C20 -79.8(5) . . . . ?
S2 N4 C37 C49 150.8(5) . . . . ?
S2 C26 C42 C29 -180.0(3) . . . . ?
S2 C26 C52 C40 -179.0(3) . . . . ?
O3 C16 C22 C32 -3.1(5) . . . . ?
O3 C16 C22 C44 174.8(3) . . . . ?
O3 C16 C30 O4 7.1(5) . . . . ?
O3 C16 C30 C31 -173.0(4) . . . . ?
O7 C4 C20 C37 4.4(5) . . . . ?
O7 C4 C20 C39 -179.5(4) . . . . ?
O8 C1 C4 O7 1.0(4) . . . . ?
O8 C1 C4 C20 -179.1(3) . . . . ?
O8 C1 C46 C19 178.8(4) . . . . ?
O1 S1 N1 N2 -178.6(2) . . . . ?
O1 S1 N1 C32 -36.4(3) . . . . ?
O1 S1 C38 C36 -13.0(4) . . . . ?
O1 S1 C38 C13 165.5(3) . . . . ?
O4 C30 C31 C9 177.0(4) . . . . ?
N2 N1 C32 C22 68.5(4) . . . . ?
N2 N1 C32 C43 -57.6(4) . . . . ?
O5 S2 N4 N5 -46.2(3) . . . . ?
O5 S2 N4 C37 100.7(3) . . . . ?
O5 S2 C26 C42 14.5(3) . . . . ?
O5 S2 C26 C52 -165.9(3) . . . . ?
O2 S1 N1 N2 -48.4(3) . . . . ?
O2 S1 N1 C32 93.9(3) . . . . ?
O2 S1 C38 C36 -145.4(3) . . . . ?
O2 S1 C38 C13 33.2(4) . . . . ?
N1 S1 C38 C36 98.0(3) . . . . ?
N1 S1 C38 C13 -83.5(3) . . . . ?
N1 N2 C8 N3 -177.3(3) . . . . ?
N1 N2 C14 O3 64.4(3) . . . . ?
N1 N2 C14 C6 -177.6(3) . . . . ?
N1 C32 C43 C25 -141.9(11) . . . . ?
N3 C18 C27 C21 178.9(4) . . . . ?
O6 S2 N4 N5 -176.4(3) . . . . ?
O6 S2 N4 C37 -29.5(3) . . . . ?
O6 S2 C26 C42 146.6(3) . . . . ?
O6 S2 C26 C52 -33.8(4) . . . . ?
N5 N4 C37 C20 65.1(6) . . . . ?
N5 N4 C37 C49 -64.3(6) . . . . ?
N4 S2 C26 C42 -102.3(3) . . . . ?
N4 S2 C26 C52 77.4(3) . . . . ?
N4 N5 C12 O7 67.6(4) . . . . ?
N4 N5 C12 C10 -172.7(3) . . . . ?
N4 N5 C5 N6 -179.6(4) . . . . ?
N4 C37 C49 C51 166.4(12) . . . . ?
C1 O8 C24 C33 -165.3(3) . . . . ?
C1 C4 C20 C37 -175.5(4) . . . . ?
C1 C4 C20 C39 0.6(6) . . . . ?
C1 C46 C19 C39 -0.1(7) . . . . ?
C4 O7 C12 N5 -88.1(3) . . . . ?
C4 O7 C12 C10 151.6(3) . . . . ?
C4 C1 C46 C19 -0.6(6) . . . . ?
C4 C20 C37 N4 -58.1(6) . . . . ?
C4 C20 C37 C49 68.2(7) . . . . ?
C4 C20 C39 C19 -1.2(7) . . . . ?
C6 C18 C27 C21 -2.5(6) . . . . ?
C6 C48 C35 C21 -1.5(7) . . . . ?
C8 N2 N1 S1 -112.0(3) . . . . ?
C8 N2 N1 C32 104.8(4) . . . . ?
C8 N2 C14 O3 -98.3(3) . . . . ?
C8 N2 C14 C6 19.7(4) . . . . ?
C8 N3 C18 C6 4.4(5) . . . . ?
C8 N3 C18 C27 -177.0(4) . . . . ?
C10 C28 C7 C50 -1.5(6) . . . . ?
C10 C34 C2 C50 -1.7(6) . . . . ?
C12 O7 C4 C1 -115.9(3) . . . . ?
C12 O7 C4 C20 64.2(4) . . . . ?
C12 N5 N4 S2 90.0(3) . . . . ?
C12 N5 N4 C37 -57.2(4) . . . . ?
C12 N5 C5 N6 -18.9(7) . . . . ?
C12 C10 C28 C7 -179.8(3) . . . . ?
C12 C10 C34 N6 2.7(5) . . . . ?
C12 C10 C34 C2 -178.6(3) . . . . ?
C14 O3 C16 C22 70.7(4) . . . . ?
C14 O3 C16 C30 -110.1(3) . . . . ?
C14 N2 N1 S1 84.3(3) . . . . ?
C14 N2 N1 C32 -58.9(4) . . . . ?
C14 N2 C8 N3 -14.0(5) . . . . ?
C14 C6 C18 N3 3.8(5) . . . . ?
C14 C6 C18 C27 -174.7(3) . . . . ?
C14 C6 C48 C35 176.8(4) . . . . ?
C16 O3 C14 N2 -85.8(3) . . . . ?
C16 O3 C14 C6 154.7(3) . . . . ?
C16 C22 C32 N1 -55.8(5) . . . . ?
C16 C22 C32 C43 69.0(4) . . . . ?
C16 C22 C44 C9 -0.8(6) . . . . ?
C16 C30 C31 C9 -2.8(7) . . . . ?
C18 N3 C8 N2 0.4(5) . . . . ?
C18 C6 C14 O3 105.4(3) . . . . ?
C18 C6 C14 N2 -14.9(4) . . . . ?
C18 C6 C48 C35 0.7(6) . . . . ?
C18 C27 C21 C35 1.7(8) . . . . ?
C20 C37 C49 C51 36.8(15) . . . . ?
C22 C16 C30 O4 -173.8(3) . . . . ?
C22 C16 C30 C31 6.1(6) . . . . ?
C22 C32 C43 C25 90.2(12) . . . . ?
C22 C44 C9 C31 4.0(8) . . . . ?
N6 C34 C2 C50 177.0(4) . . . . ?
C24 O8 C1 C4 -178.8(3) . . . . ?
C24 O8 C1 C46 1.8(5) . . . . ?
C26 S2 N4 N5 69.0(3) . . . . ?
C26 S2 N4 C37 -144.2(3) . . . . ?
C26 C42 C29 C15 0.1(7) . . . . ?
C28 C10 C12 O7 -76.7(3) . . . . ?
C28 C10 C12 N5 161.8(3) . . . . ?
C28 C10 C34 N6 -178.2(4) . . . . ?
C28 C10 C34 C2 0.5(5) . . . . ?
C30 O4 C45 C3 -173.6(5) . . . . ?
C30 C16 C22 C32 177.8(3) . . . . ?
C30 C16 C22 C44 -4.3(6) . . . . ?
C30 C31 C9 C44 -2.1(8) . . . . ?
C32 C22 C44 C9 177.1(4) . . . . ?
C34 C10 C12 O7 102.5(3) . . . . ?
C34 C10 C12 N5 -19.1(4) . . . . ?
C34 C10 C28 C7 1.0(5) . . . . ?
C34 N6 C5 N5 -0.5(7) . . . . ?
C36 C38 C13 C17 -3.4(6) . . . . ?
C38 S1 N1 N2 66.4(3) . . . . ?
C38 S1 N1 C32 -151.3(3) . . . . ?
C38 C36 C11 C41 1.9(7) . . . . ?
C38 C13 C17 C41 2.9(7) . . . . ?
C42 C26 C52 C40 0.7(6) . . . . ?
C42 C29 C15 C40 -1.7(7) . . . . ?
C42 C29 C15 C47 -179.6(6) . . . . ?
C44 C22 C32 N1 126.3(4) . . . . ?
C44 C22 C32 C43 -108.8(4) . . . . ?
C46 C1 C4 O7 -179.6(3) . . . . ?
C46 C1 C4 C20 0.3(5) . . . . ?
C46 C19 C39 C20 1.0(8) . . . . ?
C48 C6 C14 O3 -70.7(4) . . . . ?
C48 C6 C14 N2 169.0(3) . . . . ?
C48 C6 C18 N3 179.9(3) . . . . ?
C48 C6 C18 C27 1.3(5) . . . . ?
C48 C35 C21 C27 0.3(8) . . . . ?
C52 C26 C42 C29 0.4(6) . . . . ?
C52 C40 C15 C29 2.8(8) . . . . ?
C52 C40 C15 C47 -179.4(6) . . . . ?
C13 C17 C41 C11 0.0(7) . . . . ?
C13 C17 C41 C23 -178.6(5) . . . . ?
C7 C50 C2 C34 1.3(7) . . . . ?
C15 C40 C52 C26 -2.3(7) . . . . ?
C2 C50 C7 C28 0.3(6) . . . . ?
C17 C41 C11 C36 -2.4(7) . . . . ?
C37 C20 C39 C19 174.9(5) . . . . ?
C39 C20 C37 N4 126.0(5) . . . . ?
C39 C20 C37 C49 -107.7(7) . . . . ?
C5 N5 N4 S2 -108.9(3) . . . . ?
C5 N5 N4 C37 103.9(4) . . . . ?
C5 N5 C12 O7 -93.1(4) . . . . ?
C5 N5 C12 C10 26.6(5) . . . . ?
C5 N6 C34 C10 8.3(6) . . . . ?
C5 N6 C34 C2 -170.3(4) . . . . ?
C11 C36 C38 S1 179.7(4) . . . . ?
C11 C36 C38 C13 1.1(6) . . . . ?
C45 O4 C30 C16 168.4(4) . . . . ?
C45 O4 C30 C31 -11.5(6) . . . . ?
C23 C41 C11 C36 176.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.532
