# 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. 
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data_SS_179
_database_code_depnum_ccdc_archive 'CCDC 2293903'
loop_
_audit_author_name
_audit_author_address
swati
;iitg
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 N3 O6 S'
_chemical_formula_sum            'C29 H31 N3 O6 S'
_chemical_formula_weight         549.63

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                   8.2702(12)
_cell_length_b                   12.5620(19)
_cell_length_c                   13.769(2)
_cell_angle_alpha                89.503(4)
_cell_angle_beta                 79.822(4)
_cell_angle_gamma                87.707(4)
_cell_volume                     1406.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9205
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.06

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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            18788
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4913
_reflns_number_gt                3926
_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    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0581P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.087(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4913
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.92763(6) 0.75756(4) 0.13906(4) 0.0426(2) Uani 1 1 d . . . . .
O1 O 1.00580(19) 0.83396(12) 0.18973(12) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.94290(18) 0.76312(12) 0.03388(11) 0.0495(4) Uani 1 1 d . . . . .
O4 O 0.74161(19) 0.95787(11) 0.07230(11) 0.0487(4) Uani 1 1 d . . . . .
O005 O 0.40727(18) 0.71979(12) 0.04171(12) 0.0530(4) Uani 1 1 d . . . . .
O5 O 0.6256(2) 0.87614(14) -0.03971(12) 0.0622(5) Uani 1 1 d . . . . .
N3 N 0.7295(2) 0.76353(14) 0.18145(12) 0.0408(4) Uani 1 1 d . . . . .
N2 N 0.4883(2) 0.78215(14) 0.29031(13) 0.0447(5) Uani 1 1 d . . . . .
O3 O 0.6261(2) 0.61844(14) 0.05871(16) 0.0740(6) Uani 1 1 d . . . . .
N1 N 0.4139(2) 0.84369(15) 0.37612(14) 0.0529(5) Uani 1 1 d . . . . .
C15 C 0.4632(3) 0.84352(17) 0.20232(16) 0.0467(5) Uani 1 1 d . . . . .
H15 H 0.356931 0.827120 0.185028 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6045(3) 0.79791(16) 0.12230(15) 0.0401(5) Uani 1 1 d . . . . .
C5 C 1.0031(3) 0.63076(17) 0.16997(16) 0.0442(5) Uani 1 1 d . . . . .
C14 C 0.6684(3) 0.77960(18) 0.28795(15) 0.0447(5) Uani 1 1 d . . . . .
H14 H 0.702033 0.848443 0.308921 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6597(3) 0.88060(17) 0.04080(16) 0.0433(5) Uani 1 1 d . . . . .
C26 C 0.5495(3) 0.70058(17) 0.07104(16) 0.0441(5) Uani 1 1 d . . . . .
C20 C 0.2379(3) 0.8223(2) 0.53707(18) 0.0576(7) Uani 1 1 d . . . . .
C4 C 0.9580(3) 0.53993(18) 0.12687(18) 0.0544(6) Uani 1 1 d . . . . .
H4 H 0.879305 0.544426 0.086254 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7162(3) 0.6924(2) 0.35340(17) 0.0546(6) Uani 1 1 d . . . . .
C17 C 0.4592(4) 0.95937(19) 0.23512(18) 0.0624(7) Uani 1 1 d . . . . .
H17A H 0.569098 0.985452 0.230482 0.075 Uiso 1 1 calc R U . . .
H17B H 0.396928 1.005201 0.196860 0.075 Uiso 1 1 calc R U . . .
C6 C 1.1201(3) 0.6236(2) 0.23031(17) 0.0547(6) Uani 1 1 d . . . . .
H6 H 1.150537 0.684377 0.259584 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2723(3) 0.7897(2) 0.43029(18) 0.0685(8) Uani 1 1 d . . . . .
H19A H 0.293406 0.713264 0.425756 0.082 Uiso 1 1 calc R U . . .
H19B H 0.176497 0.807100 0.400645 0.082 Uiso 1 1 calc R U . . .
C3 C 1.0306(3) 0.4431(2) 0.1447(2) 0.0615(7) Uani 1 1 d . . . . .
H3 H 0.999738 0.382319 0.115639 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3537(3) 0.6375(2) -0.0165(2) 0.0642(7) Uani 1 1 d . . . . .
H27A H 0.436207 0.623255 -0.073745 0.096 Uiso 1 1 calc R U . . .
H27B H 0.252707 0.660722 -0.036787 0.096 Uiso 1 1 calc R U . . .
H27C H 0.336403 0.573741 0.022284 0.096 Uiso 1 1 calc R U . . .
C29 C 0.7940(3) 1.04004(19) 0.0003(2) 0.0624(7) Uani 1 1 d . . . . .
H29A H 0.844618 1.007501 -0.060940 0.094 Uiso 1 1 calc R U . . .
H29B H 0.871633 1.083428 0.024039 0.094 Uiso 1 1 calc R U . . .
H29C H 0.700301 1.083590 -0.009783 0.094 Uiso 1 1 calc R U . . .
C13 C 0.6767(4) 0.5885(2) 0.3402(2) 0.0759(8) Uani 1 1 d . . . . .
H13 H 0.622575 0.571580 0.288957 0.091 Uiso 1 1 calc R U . . .
C2 C 1.1481(3) 0.4336(2) 0.20450(19) 0.0600(7) Uani 1 1 d . . . . .
C7 C 1.1914(3) 0.5250(2) 0.24668(19) 0.0635(7) Uani 1 1 d . . . . .
H7 H 1.270357 0.520264 0.287108 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7965(4) 0.7156(3) 0.4296(2) 0.0803(9) Uani 1 1 d . . . . .
H9 H 0.824031 0.785305 0.439340 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3447(4) 0.7924(2) 0.5984(2) 0.0769(8) Uani 1 1 d . . . . .
H25 H 0.440898 0.753658 0.573270 0.092 Uiso 1 1 calc R U . . .
C21 C 0.0988(4) 0.8803(3) 0.5767(3) 0.0936(11) Uani 1 1 d . . . . .
H21 H 0.023819 0.901456 0.536612 0.112 Uiso 1 1 calc R U . . .
C1 C 1.2270(4) 0.3270(2) 0.2220(2) 0.0889(10) Uani 1 1 d . . . . .
H1A H 1.320260 0.336814 0.253292 0.133 Uiso 1 1 calc R U . . .
H1B H 1.262267 0.291301 0.160049 0.133 Uiso 1 1 calc R U . . .
H1C H 1.148925 0.284689 0.263808 0.133 Uiso 1 1 calc R U . . .
C18 C 0.3731(5) 0.9509(2) 0.3416(2) 0.0899(10) Uani 1 1 d . . . . .
H18A H 0.410832 1.004694 0.381574 0.108 Uiso 1 1 calc R U . . .
H18B H 0.255147 0.961046 0.346047 0.108 Uiso 1 1 calc R U . . .
C12 C 0.7175(5) 0.5097(3) 0.4032(3) 0.1089(13) Uani 1 1 d . . . . .
H12 H 0.691337 0.439559 0.394085 0.131 Uiso 1 1 calc R U . . .
C22 C 0.0680(5) 0.9078(4) 0.6746(3) 0.1384(19) Uani 1 1 d . . . . .
H22 H -0.026313 0.948331 0.700064 0.166 Uiso 1 1 calc R U . . .
C10 C 0.8366(5) 0.6350(5) 0.4919(3) 0.1142(15) Uani 1 1 d . . . . .
H10 H 0.891801 0.650729 0.542937 0.137 Uiso 1 1 calc R U . . .
C11 C 0.7958(6) 0.5343(5) 0.4787(4) 0.1241(17) Uani 1 1 d . . . . .
H11 H 0.821283 0.480981 0.521400 0.149 Uiso 1 1 calc R U . . .
C24 C 0.3118(6) 0.8190(3) 0.6977(3) 0.1069(12) Uani 1 1 d . . . . .
H24 H 0.384448 0.797508 0.739065 0.128 Uiso 1 1 calc R U . . .
C23 C 0.1727(7) 0.8765(5) 0.7335(3) 0.1327(19) Uani 1 1 d . . . . .
H23 H 0.149899 0.894543 0.800014 0.159 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
S001 O1 1.4306(15) . ?
S001 O2 1.4326(16) . ?
S001 N3 1.6383(18) . ?
S001 C5 1.764(2) . ?
O4 C28 1.324(3) . ?
O4 C29 1.450(3) . ?
O005 C26 1.322(3) . ?
O005 C27 1.444(3) . ?
O5 C28 1.194(3) . ?
N3 C16 1.475(3) . ?
N3 C14 1.477(3) . ?
N2 N1 1.447(2) . ?
N2 C15 1.472(3) . ?
N2 C14 1.483(3) . ?
O3 C26 1.186(3) . ?
N1 C19 1.460(3) . ?
N1 C18 1.470(3) . ?
C15 C17 1.525(3) . ?
C15 C16 1.553(3) . ?
C15 H15 0.9800 . ?
C16 C26 1.540(3) . ?
C16 C28 1.544(3) . ?
C5 C6 1.382(3) . ?
C5 C4 1.385(3) . ?
C14 C8 1.498(3) . ?
C14 H14 0.9800 . ?
C20 C25 1.366(4) . ?
C20 C21 1.367(4) . ?
C20 C19 1.504(3) . ?
C4 C3 1.374(3) . ?
C4 H4 0.9300 . ?
C8 C9 1.376(4) . ?
C8 C13 1.379(4) . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C3 C2 1.382(4) . ?
C3 H3 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13 C12 1.382(4) . ?
C13 H13 0.9300 . ?
C2 C7 1.378(4) . ?
C2 C1 1.503(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C25 C24 1.386(4) . ?
C25 H25 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 C11 1.361(6) . ?
C12 H12 0.9300 . ?
C22 C23 1.333(7) . ?
C22 H22 0.9300 . ?
C10 C11 1.344(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C24 C23 1.352(6) . ?
C24 H24 0.9300 . ?
C23 H23 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 S001 O2 119.74(10) . . ?
O1 S001 N3 109.21(9) . . ?
O2 S001 N3 105.31(9) . . ?
O1 S001 C5 106.72(10) . . ?
O2 S001 C5 108.11(10) . . ?
N3 S001 C5 107.20(10) . . ?
C28 O4 C29 115.30(18) . . ?
C26 O005 C27 116.12(18) . . ?
C16 N3 C14 111.35(16) . . ?
C16 N3 S001 123.98(13) . . ?
C14 N3 S001 119.99(14) . . ?
N1 N2 C15 107.63(17) . . ?
N1 N2 C14 106.77(16) . . ?
C15 N2 C14 105.03(16) . . ?
N2 N1 C19 110.24(18) . . ?
N2 N1 C18 107.38(18) . . ?
C19 N1 C18 113.6(2) . . ?
N2 C15 C17 104.10(18) . . ?
N2 C15 C16 102.13(16) . . ?
C17 C15 C16 120.96(19) . . ?
N2 C15 H15 109.6 . . ?
C17 C15 H15 109.6 . . ?
C16 C15 H15 109.6 . . ?
N3 C16 C26 109.54(17) . . ?
N3 C16 C28 115.57(16) . . ?
C26 C16 C28 106.83(17) . . ?
N3 C16 C15 102.14(16) . . ?
C26 C16 C15 111.03(17) . . ?
C28 C16 C15 111.76(17) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 S001 119.20(17) . . ?
C4 C5 S001 120.45(17) . . ?
N3 C14 N2 100.67(16) . . ?
N3 C14 C8 115.02(19) . . ?
N2 C14 C8 110.12(17) . . ?
N3 C14 H14 110.2 . . ?
N2 C14 H14 110.2 . . ?
C8 C14 H14 110.2 . . ?
O5 C28 O4 124.8(2) . . ?
O5 C28 C16 122.9(2) . . ?
O4 C28 C16 112.19(18) . . ?
O3 C26 O005 124.0(2) . . ?
O3 C26 C16 124.1(2) . . ?
O005 C26 C16 111.91(18) . . ?
C25 C20 C21 117.7(3) . . ?
C25 C20 C19 120.4(3) . . ?
C21 C20 C19 121.9(3) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 C14 120.2(3) . . ?
C13 C8 C14 120.8(2) . . ?
C18 C17 C15 101.0(2) . . ?
C18 C17 H17A 111.6 . . ?
C15 C17 H17A 111.6 . . ?
C18 C17 H17B 111.6 . . ?
C15 C17 H17B 111.6 . . ?
H17A C17 H17B 109.4 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N1 C19 C20 111.2(2) . . ?
N1 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N1 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
O005 C27 H27A 109.5 . . ?
O005 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O005 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C13 C12 119.9(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C7 C2 C3 117.9(2) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C7 C6 121.6(2) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C20 C25 C24 121.0(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C18 C17 106.9(2) . . ?
N1 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
N1 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?

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
O1 S001 N3 C16 114.59(17) . . . . ?
O2 S001 N3 C16 -15.20(18) . . . . ?
C5 S001 N3 C16 -130.15(16) . . . . ?
O1 S001 N3 C14 -39.04(18) . . . . ?
O2 S001 N3 C14 -168.83(15) . . . . ?
C5 S001 N3 C14 76.22(17) . . . . ?
C15 N2 N1 C19 113.1(2) . . . . ?
C14 N2 N1 C19 -134.6(2) . . . . ?
C15 N2 N1 C18 -11.2(3) . . . . ?
C14 N2 N1 C18 101.1(2) . . . . ?
N1 N2 C15 C17 29.9(2) . . . . ?
C14 N2 C15 C17 -83.6(2) . . . . ?
N1 N2 C15 C16 156.57(16) . . . . ?
C14 N2 C15 C16 43.1(2) . . . . ?
C14 N3 C16 C26 -114.42(18) . . . . ?
S001 N3 C16 C26 89.97(19) . . . . ?
C14 N3 C16 C28 124.89(19) . . . . ?
S001 N3 C16 C28 -30.7(2) . . . . ?
C14 N3 C16 C15 3.3(2) . . . . ?
S001 N3 C16 C15 -152.27(14) . . . . ?
N2 C15 C16 N3 -27.71(19) . . . . ?
C17 C15 C16 N3 87.1(2) . . . . ?
N2 C15 C16 C26 89.0(2) . . . . ?
C17 C15 C16 C26 -156.2(2) . . . . ?
N2 C15 C16 C28 -151.85(17) . . . . ?
C17 C15 C16 C28 -37.0(3) . . . . ?
O1 S001 C5 C6 -2.0(2) . . . . ?
O2 S001 C5 C6 128.04(19) . . . . ?
N3 S001 C5 C6 -118.88(19) . . . . ?
O1 S001 C5 C4 -175.76(18) . . . . ?
O2 S001 C5 C4 -45.7(2) . . . . ?
N3 S001 C5 C4 67.3(2) . . . . ?
C16 N3 C14 N2 22.0(2) . . . . ?
S001 N3 C14 N2 178.71(13) . . . . ?
C16 N3 C14 C8 140.31(19) . . . . ?
S001 N3 C14 C8 -63.0(2) . . . . ?
N1 N2 C14 N3 -154.31(16) . . . . ?
C15 N2 C14 N3 -40.20(19) . . . . ?
N1 N2 C14 C8 83.9(2) . . . . ?
C15 N2 C14 C8 -162.03(18) . . . . ?
C29 O4 C28 O5 -1.4(3) . . . . ?
C29 O4 C28 C16 -178.53(19) . . . . ?
N3 C16 C28 O5 138.3(2) . . . . ?
C26 C16 C28 O5 16.1(3) . . . . ?
C15 C16 C28 O5 -105.5(2) . . . . ?
N3 C16 C28 O4 -44.5(2) . . . . ?
C26 C16 C28 O4 -166.66(17) . . . . ?
C15 C16 C28 O4 71.7(2) . . . . ?
C27 O005 C26 O3 -5.9(3) . . . . ?
C27 O005 C26 C16 173.59(18) . . . . ?
N3 C16 C26 O3 -19.1(3) . . . . ?
C28 C16 C26 O3 106.7(3) . . . . ?
C15 C16 C26 O3 -131.2(2) . . . . ?
N3 C16 C26 O005 161.36(17) . . . . ?
C28 C16 C26 O005 -72.8(2) . . . . ?
C15 C16 C26 O005 49.3(2) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
S001 C5 C4 C3 173.70(19) . . . . ?
N3 C14 C8 C9 125.0(2) . . . . ?
N2 C14 C8 C9 -122.1(2) . . . . ?
N3 C14 C8 C13 -56.9(3) . . . . ?
N2 C14 C8 C13 56.0(3) . . . . ?
N2 C15 C17 C18 -35.7(3) . . . . ?
C16 C15 C17 C18 -149.5(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
S001 C5 C6 C7 -173.61(19) . . . . ?
N2 N1 C19 C20 155.5(2) . . . . ?
C18 N1 C19 C20 -83.9(3) . . . . ?
C25 C20 C19 N1 -68.6(3) . . . . ?
C21 C20 C19 N1 112.8(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C14 C8 C13 C12 -178.0(3) . . . . ?
C4 C3 C2 C7 0.1(4) . . . . ?
C4 C3 C2 C1 -179.4(3) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 179.5(3) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C14 C8 C9 C10 178.2(3) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C19 C20 C25 C24 -177.9(3) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C22 178.9(4) . . . . ?
N2 N1 C18 C17 -12.2(3) . . . . ?
C19 N1 C18 C17 -134.4(3) . . . . ?
C15 C17 C18 N1 29.4(3) . . . . ?
C8 C13 C12 C11 0.4(6) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C13 C12 C11 C10 -1.0(7) . . . . ?
C20 C25 C24 C23 -0.9(6) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C25 C24 C23 C22 -0.1(7) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.073



