# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_as35
_database_code_depnum_ccdc_archive 'CCDC 2524470'
loop_
_audit_author_name
_audit_author_address
'Stephane Massip'
;Universite de Bordeaux
France
;
_audit_update_record             
;
2026-01-20 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H44 N2 O2 S2'
_chemical_formula_weight         708.94

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'

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

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

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

_cell_length_a                   20.2872(9)
_cell_length_b                   20.8753(10)
_cell_length_c                   9.1499(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.409(4)
_cell_angle_gamma                90
_cell_volume                     3784.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3535
_cell_measurement_theta_min      3.0310
_cell_measurement_theta_max      74.8980

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.582
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.44.122a'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17847
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6874
_reflns_number_gt                4624
_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       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_structure_solution    'SHELXD-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0401P)²+0.9450P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6874
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
C1 C 0.71778(13) 0.14547(13) 0.2060(3) 0.0389(7) Uani 1 1 d . . . . .
H1 H 0.7599 0.1338 0.1845 0.047 Uiso 1 1 calc R U . . .
C2 C 0.68116(15) 0.10061(14) 0.2669(3) 0.0437(7) Uani 1 1 d . . . . .
H2 H 0.6983 0.0584 0.2866 0.052 Uiso 1 1 calc R U . . .
C3 C 0.61979(15) 0.11691(14) 0.2990(3) 0.0433(7) Uani 1 1 d . . . . .
H3 H 0.5948 0.0862 0.3414 0.052 Uiso 1 1 calc R U . . .
C4 C 0.59513(15) 0.17809(15) 0.2691(3) 0.0432(7) Uani 1 1 d . . . . .
H4 H 0.5529 0.1896 0.2905 0.052 Uiso 1 1 calc R U . . .
C5 C 0.63176(14) 0.22305(14) 0.2080(3) 0.0365(6) Uani 1 1 d . . . . .
H5 H 0.6142 0.2651 0.1876 0.044 Uiso 1 1 calc R U . . .
C6 C 0.69359(12) 0.20746(12) 0.1762(3) 0.0307(6) Uani 1 1 d . . . . .
C7 C 0.73295(12) 0.25688(13) 0.1096(3) 0.0340(6) Uani 1 1 d . . . . .
H7A H 0.7241 0.2510 -0.0003 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7172 0.3002 0.1298 0.041 Uiso 1 1 calc R U . . .
N8 N 0.80558(10) 0.25211(10) 0.1711(2) 0.0317(5) Uani 1 1 d . . . . .
H8 H 0.8226 0.2707 0.2573 0.038 Uiso 1 1 calc R U . . .
C9 C 0.84691(12) 0.22049(12) 0.1007(3) 0.0286(5) Uani 1 1 d . . . . .
O10 O 0.82804(9) 0.19531(9) -0.02404(19) 0.0353(4) Uani 1 1 d . . . . .
C11 C 0.91834(13) 0.21654(12) 0.1816(3) 0.0310(6) Uani 1 1 d . . . . .
C12 C 0.95389(14) 0.25424(14) 0.2920(3) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.9349 0.2898 0.3331 0.050 Uiso 1 1 calc R U . . .
C13 C 1.02161(14) 0.23526(14) 0.3392(3) 0.0440(7) Uani 1 1 d . . . . .
H13 H 1.0529 0.2566 0.4158 0.053 Uiso 1 1 calc R U . . .
C14 C 1.03789(13) 0.18313(12) 0.2641(3) 0.0327(6) Uani 1 1 d . . . . .
S15 S 0.96847(3) 0.15728(3) 0.13345(7) 0.03265(17) Uani 1 1 d . . . . .
C16 C 1.10293(13) 0.14922(13) 0.2828(3) 0.0334(6) Uani 1 1 d . . . . .
C17 C 1.16218(14) 0.17797(14) 0.3633(3) 0.0394(7) Uani 1 1 d . . . . .
H17 H 1.1600 0.2196 0.4040 0.047 Uiso 1 1 calc R U . . .
C18 C 1.22383(13) 0.14673(13) 0.3844(3) 0.0382(6) Uani 1 1 d . . . . .
H18 H 1.2636 0.1665 0.4398 0.046 Uiso 1 1 calc R U . . .
C19 C 1.22662(12) 0.08584(12) 0.3233(3) 0.0315(6) Uani 1 1 d . . . . .
C20 C 1.16785(13) 0.05693(13) 0.2422(3) 0.0331(6) Uani 1 1 d . . . . .
C21 C 1.10643(13) 0.08787(13) 0.2226(3) 0.0350(6) Uani 1 1 d . . . . .
H21 H 1.0667 0.0676 0.1686 0.042 Uiso 1 1 calc R U . . .
C41 C 1.59027(19) -0.39100(16) 0.4072(4) 0.0575(9) Uani 1 1 d . . . . .
H41 H 1.5680 -0.3859 0.3054 0.069 Uiso 1 1 calc R U . . .
C42 C 1.5718(3) -0.44038(19) 0.4906(6) 0.0853(14) Uani 1 1 d . . . . .
H42 H 1.5374 -0.4696 0.4458 0.102 Uiso 1 1 calc R U . . .
C43 C 1.6035(3) -0.4472(2) 0.6400(7) 0.101(2) Uani 1 1 d . . . . .
H43 H 1.5903 -0.4806 0.6981 0.121 Uiso 1 1 calc R U . . .
C44 C 1.6530(3) -0.4065(3) 0.7027(5) 0.0835(15) Uani 1 1 d . . . . .
H44 H 1.6750 -0.4120 0.8046 0.100 Uiso 1 1 calc R U . . .
C45 C 1.67228(18) -0.35654(17) 0.6202(4) 0.0554(9) Uani 1 1 d . . . . .
H45 H 1.7068 -0.3277 0.6661 0.066 Uiso 1 1 calc R U . . .
C46 C 1.64108(15) -0.34893(13) 0.4713(3) 0.0390(6) Uani 1 1 d . . . . .
C47 C 1.66192(14) -0.29672(13) 0.3783(3) 0.0380(6) Uani 1 1 d . . . . .
H47A H 1.6959 -0.2693 0.4431 0.046 Uiso 1 1 calc R U . . .
H47B H 1.6835 -0.3162 0.3016 0.046 Uiso 1 1 calc R U . . .
N48 N 1.60536(11) -0.25687(11) 0.3039(2) 0.0349(5) Uani 1 1 d . . . . .
H48 H 1.5889 -0.2616 0.2074 0.042 Uiso 1 1 calc R U . . .
C49 C 1.57859(12) -0.21372(12) 0.3803(3) 0.0284(5) Uani 1 1 d . . . . .
O50 O 1.60119(9) -0.20425(9) 0.51603(18) 0.0346(4) Uani 1 1 d . . . . .
C51 C 1.51908(12) -0.17727(12) 0.3017(3) 0.0279(5) Uani 1 1 d . . . . .
C52 C 1.48333(13) -0.17711(13) 0.1575(3) 0.0324(6) Uani 1 1 d . . . . .
H52 H 1.4943 -0.2030 0.0807 0.039 Uiso 1 1 calc R U . . .
C53 C 1.42795(13) -0.13416(13) 0.1342(3) 0.0330(6) Uani 1 1 d . . . . .
H53 H 1.3977 -0.1286 0.0402 0.040 Uiso 1 1 calc R U . . .
C54 C 1.42235(12) -0.10157(12) 0.2606(3) 0.0301(6) Uani 1 1 d . . . . .
S55 S 1.48558(3) -0.12418(3) 0.41001(7) 0.03070(16) Uani 1 1 d . . . . .
C56 C 1.37315(13) -0.05296(13) 0.2833(3) 0.0311(6) Uani 1 1 d . . . . .
C57 C 1.39507(13) 0.00044(13) 0.3717(3) 0.0348(6) Uani 1 1 d . . . . .
H57 H 1.4414 0.0038 0.4192 0.042 Uiso 1 1 calc R U . . .
C58 C 1.35129(13) 0.04882(13) 0.3923(3) 0.0345(6) Uani 1 1 d . . . . .
H58 H 1.3672 0.0854 0.4511 0.041 Uiso 1 1 calc R U . . .
C59 C 1.28325(13) 0.04251(12) 0.3244(3) 0.0320(6) Uani 1 1 d . . . . .
C60 C 1.25963(12) -0.01175(12) 0.2398(3) 0.0304(6) Uani 1 1 d . . . . .
C61 C 1.30392(13) -0.05947(12) 0.2167(3) 0.0316(6) Uani 1 1 d . . . . .
H61 H 1.2880 -0.0959 0.1572 0.038 Uiso 1 1 calc R U . . .
C80 C 1.1319(5) 0.0982(4) -0.2820(11) 0.244(6) Uani 1 1 d . . . . .
H80A H 1.1145 0.1198 -0.2031 0.366 Uiso 1 1 calc R U . . .
H80B H 1.0949 0.0906 -0.3684 0.366 Uiso 1 1 calc R U . . .
H80C H 1.1662 0.1252 -0.3122 0.366 Uiso 1 1 calc R U . . .
C81 C 1.1590(4) 0.0434(3) -0.2315(5) 0.149(3) Uani 1 1 d . . . . .
H81A H 1.1924 0.0324 -0.2921 0.179 Uiso 1 1 calc R U . . .
H81B H 1.1229 0.0108 -0.2542 0.179 Uiso 1 1 calc R U . . .
C82 C 1.1931(3) 0.03492(19) -0.0723(4) 0.0771(13) Uani 1 1 d . . . . .
H82A H 1.1940 0.0768 -0.0211 0.092 Uiso 1 1 calc R U . . .
H82B H 1.2404 0.0220 -0.0678 0.092 Uiso 1 1 calc R U . . .
C83 C 1.16111(14) -0.01368(14) 0.0126(3) 0.0385(7) Uani 1 1 d . . . . .
H83A H 1.1722 -0.0571 -0.0186 0.046 Uiso 1 1 calc R U . . .
H83B H 1.1115 -0.0087 -0.0161 0.046 Uiso 1 1 calc R U . . .
C84 C 1.18314(13) -0.00892(12) 0.1846(3) 0.0321(6) Uani 1 1 d . . . . .
C85 C 1.14715(13) -0.06240(13) 0.2561(3) 0.0371(6) Uani 1 1 d . . . . .
H85A H 1.0978 -0.0567 0.2226 0.045 Uiso 1 1 calc R U . . .
H85B H 1.1589 -0.1044 0.2183 0.045 Uiso 1 1 calc R U . . .
C86 C 1.16478(16) -0.06383(16) 0.4262(3) 0.0482(8) Uani 1 1 d . . . . .
H86A H 1.2124 -0.0774 0.4596 0.058 Uiso 1 1 calc R U . . .
H86B H 1.1609 -0.0199 0.4640 0.058 Uiso 1 1 calc R U . . .
C87 C 1.12069(18) -0.10821(16) 0.4959(4) 0.0547(8) Uani 1 1 d . . . . .
H87A H 1.1230 -0.1518 0.4549 0.066 Uiso 1 1 calc R U . . .
H87B H 1.1392 -0.1103 0.6051 0.066 Uiso 1 1 calc R U . . .
C88 C 1.0485(2) -0.0882(3) 0.4695(5) 0.0973(17) Uani 1 1 d . . . . .
H88A H 1.0458 -0.0439 0.5036 0.146 Uiso 1 1 calc R U . . .
H88B H 1.0242 -0.1164 0.5252 0.146 Uiso 1 1 calc R U . . .
H88C H 1.0282 -0.0909 0.3624 0.146 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
C1 C2 1.384(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.510(4) . ?
C7 N8 1.463(3) . ?
N8 C9 1.336(3) . ?
C9 O10 1.240(3) . ?
C9 C11 1.481(3) . ?
C11 C12 1.359(4) . ?
C11 S15 1.718(3) . ?
C12 C13 1.406(4) . ?
C13 C14 1.365(4) . ?
C14 C16 1.475(4) . ?
C14 S15 1.726(3) . ?
C16 C21 1.402(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.395(4) . ?
C19 C20 1.399(3) . ?
C19 C59 1.461(4) . ?
C20 C21 1.381(4) . ?
C20 C84 1.528(4) . ?
C41 C42 1.382(5) . ?
C41 C46 1.385(5) . ?
C42 C43 1.388(7) . ?
C43 C44 1.344(7) . ?
C44 C45 1.393(6) . ?
C45 C46 1.382(4) . ?
C46 C47 1.499(4) . ?
C47 N48 1.462(3) . ?
N48 C49 1.326(3) . ?
C49 O50 1.244(3) . ?
C49 C51 1.477(3) . ?
C51 C52 1.362(3) . ?
C51 S55 1.721(3) . ?
C52 C53 1.417(4) . ?
C53 C54 1.367(4) . ?
C54 C56 1.469(4) . ?
C54 S55 1.727(2) . ?
C56 C57 1.393(4) . ?
C56 C61 1.412(3) . ?
C57 C58 1.384(4) . ?
C58 C59 1.393(4) . ?
C59 C60 1.397(4) . ?
C60 C61 1.388(4) . ?
C60 C84 1.526(3) . ?
C80 C81 1.309(8) . ?
C81 C82 1.483(6) . ?
C82 C83 1.507(5) . ?
C83 C84 1.544(4) . ?
C84 C85 1.554(4) . ?
C85 C86 1.520(4) . ?
C86 C87 1.520(4) . ?
C87 C88 1.492(5) . ?

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
C2 C1 C6 120.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 120.3(2) . . ?
C1 C6 C7 121.3(2) . . ?
N8 C7 C6 112.0(2) . . ?
C9 N8 C7 122.2(2) . . ?
O10 C9 N8 123.5(2) . . ?
O10 C9 C11 120.8(2) . . ?
N8 C9 C11 115.7(2) . . ?
C12 C11 C9 130.2(2) . . ?
C12 C11 S15 111.03(19) . . ?
C9 C11 S15 118.75(19) . . ?
C11 C12 C13 113.1(3) . . ?
C14 C13 C12 113.4(2) . . ?
C13 C14 C16 129.2(2) . . ?
C13 C14 S15 110.4(2) . . ?
C16 C14 S15 120.46(19) . . ?
C11 S15 C14 92.12(12) . . ?
C21 C16 C17 119.2(2) . . ?
C21 C16 C14 120.8(2) . . ?
C17 C16 C14 120.0(2) . . ?
C18 C17 C16 121.2(3) . . ?
C17 C18 C19 119.1(2) . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 C59 131.4(2) . . ?
C20 C19 C59 108.4(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 C84 128.4(2) . . ?
C19 C20 C84 111.0(2) . . ?
C20 C21 C16 119.8(2) . . ?
C42 C41 C46 120.3(4) . . ?
C41 C42 C43 119.8(5) . . ?
C44 C43 C42 120.1(4) . . ?
C43 C44 C45 120.8(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 C47 121.2(3) . . ?
C41 C46 C47 119.7(3) . . ?
N48 C47 C46 112.9(2) . . ?
C49 N48 C47 120.7(2) . . ?
O50 C49 N48 122.0(2) . . ?
O50 C49 C51 119.5(2) . . ?
N48 C49 C51 118.5(2) . . ?
C52 C51 C49 133.0(2) . . ?
C52 C51 S55 111.24(19) . . ?
C49 C51 S55 115.70(18) . . ?
C51 C52 C53 112.8(2) . . ?
C54 C53 C52 113.3(2) . . ?
C53 C54 C56 130.2(2) . . ?
C53 C54 S55 110.54(19) . . ?
C56 C54 S55 119.22(19) . . ?
C51 S55 C54 92.18(12) . . ?
C57 C56 C61 119.4(2) . . ?
C57 C56 C54 119.6(2) . . ?
C61 C56 C54 121.0(2) . . ?
C58 C57 C56 121.9(2) . . ?
C57 C58 C59 118.3(2) . . ?
C58 C59 C60 120.9(2) . . ?
C58 C59 C19 130.3(2) . . ?
C60 C59 C19 108.8(2) . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 C84 128.5(2) . . ?
C59 C60 C84 110.8(2) . . ?
C60 C61 C56 118.8(2) . . ?
C80 C81 C82 121.5(7) . . ?
C81 C82 C83 115.2(4) . . ?
C82 C83 C84 114.8(2) . . ?
C60 C84 C20 100.8(2) . . ?
C60 C84 C83 112.7(2) . . ?
C20 C84 C83 111.9(2) . . ?
C60 C84 C85 111.7(2) . . ?
C20 C84 C85 110.6(2) . . ?
C83 C84 C85 108.9(2) . . ?
C86 C85 C84 114.7(2) . . ?
C87 C86 C85 114.3(3) . . ?
C88 C87 C86 114.0(3) . . ?

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
C6 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 -180.0(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 N8 141.7(2) . . . . ?
C1 C6 C7 N8 -38.8(3) . . . . ?
C6 C7 N8 C9 97.2(3) . . . . ?
C7 N8 C9 O10 3.3(4) . . . . ?
C7 N8 C9 C11 -176.3(2) . . . . ?
O10 C9 C11 C12 158.1(3) . . . . ?
N8 C9 C11 C12 -22.3(4) . . . . ?
O10 C9 C11 S15 -20.5(3) . . . . ?
N8 C9 C11 S15 159.1(2) . . . . ?
C9 C11 C12 C13 -179.2(3) . . . . ?
S15 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C16 -179.3(3) . . . . ?
C12 C13 C14 S15 0.0(4) . . . . ?
C12 C11 S15 C14 0.4(2) . . . . ?
C9 C11 S15 C14 179.3(2) . . . . ?
C13 C14 S15 C11 -0.2(2) . . . . ?
C16 C14 S15 C11 179.2(2) . . . . ?
C13 C14 C16 C21 164.2(3) . . . . ?
S15 C14 C16 C21 -15.1(4) . . . . ?
C13 C14 C16 C17 -15.0(5) . . . . ?
S15 C14 C16 C17 165.7(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C14 C16 C17 C18 179.0(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C59 178.7(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C59 C19 C20 C21 -179.6(2) . . . . ?
C18 C19 C20 C84 179.3(2) . . . . ?
C59 C19 C20 C84 0.2(3) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C84 C20 C21 C16 -178.9(3) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C14 C16 C21 C20 -179.7(3) . . . . ?
C46 C41 C42 C43 1.1(6) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C43 C44 C45 1.1(7) . . . . ?
C43 C44 C45 C46 -1.0(6) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C44 C45 C46 C47 -178.3(3) . . . . ?
C42 C41 C46 C45 -0.9(5) . . . . ?
C42 C41 C46 C47 178.3(3) . . . . ?
C45 C46 C47 N48 -126.6(3) . . . . ?
C41 C46 C47 N48 54.2(4) . . . . ?
C46 C47 N48 C49 75.2(3) . . . . ?
C47 N48 C49 O50 1.8(4) . . . . ?
C47 N48 C49 C51 -176.6(2) . . . . ?
O50 C49 C51 C52 -179.7(3) . . . . ?
N48 C49 C51 C52 -1.2(4) . . . . ?
O50 C49 C51 S55 -0.6(3) . . . . ?
N48 C49 C51 S55 177.87(19) . . . . ?
C49 C51 C52 C53 178.6(3) . . . . ?
S55 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C56 179.3(3) . . . . ?
C52 C53 C54 S55 -0.3(3) . . . . ?
C52 C51 S55 C54 0.3(2) . . . . ?
C49 C51 S55 C54 -179.0(2) . . . . ?
C53 C54 S55 C51 0.0(2) . . . . ?
C56 C54 S55 C51 -179.6(2) . . . . ?
C53 C54 C56 C57 -138.4(3) . . . . ?
S55 C54 C56 C57 41.2(3) . . . . ?
C53 C54 C56 C61 41.5(4) . . . . ?
S55 C54 C56 C61 -139.0(2) . . . . ?
C61 C56 C57 C58 -2.3(4) . . . . ?
C54 C56 C57 C58 177.6(3) . . . . ?
C56 C57 C58 C59 1.4(4) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C57 C58 C59 C19 -178.3(3) . . . . ?
C18 C19 C59 C58 2.5(5) . . . . ?
C20 C19 C59 C58 -178.5(3) . . . . ?
C18 C19 C59 C60 -176.9(3) . . . . ?
C20 C19 C59 C60 2.1(3) . . . . ?
C58 C59 C60 C61 -2.5(4) . . . . ?
C19 C59 C60 C61 177.0(2) . . . . ?
C58 C59 C60 C84 177.0(3) . . . . ?
C19 C59 C60 C84 -3.6(3) . . . . ?
C59 C60 C61 C56 1.5(4) . . . . ?
C84 C60 C61 C56 -177.9(3) . . . . ?
C57 C56 C61 C60 0.8(4) . . . . ?
C54 C56 C61 C60 -179.0(2) . . . . ?
C80 C81 C82 C83 117.2(9) . . . . ?
C81 C82 C83 C84 -163.3(4) . . . . ?
C61 C60 C84 C20 -177.1(3) . . . . ?
C59 C60 C84 C20 3.5(3) . . . . ?
C61 C60 C84 C83 -57.6(4) . . . . ?
C59 C60 C84 C83 123.0(2) . . . . ?
C61 C60 C84 C85 65.4(4) . . . . ?
C59 C60 C84 C85 -114.1(3) . . . . ?
C21 C20 C84 C60 177.7(3) . . . . ?
C19 C20 C84 C60 -2.2(3) . . . . ?
C21 C20 C84 C83 57.6(4) . . . . ?
C19 C20 C84 C83 -122.2(3) . . . . ?
C21 C20 C84 C85 -64.1(4) . . . . ?
C19 C20 C84 C85 116.1(2) . . . . ?
C82 C83 C84 C60 -54.6(4) . . . . ?
C82 C83 C84 C20 58.3(4) . . . . ?
C82 C83 C84 C85 -179.1(3) . . . . ?
C60 C84 C85 C86 54.3(3) . . . . ?
C20 C84 C85 C86 -57.1(3) . . . . ?
C83 C84 C85 C86 179.5(2) . . . . ?
C84 C85 C86 C87 169.9(3) . . . . ?
C85 C86 C87 C88 -65.5(4) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_162
_database_code_depnum_ccdc_archive 'CCDC 2524471'
loop_
_audit_author_name
_audit_author_address
'Stephane Massip'
;Universite de Bordeaux
France
;
_audit_update_record             
;
2026-01-20 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H64 N2 O2 S2'
_chemical_formula_weight         849.20

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'

_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'

_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+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                   30.466(4)
_cell_length_b                   9.8067(14)
_cell_length_c                   31.955(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9547(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    875
_cell_measurement_theta_min      4.8720
_cell_measurement_theta_max      54.5720

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.331
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.44.122a'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            21284
_diffrn_reflns_av_unetI/netI     0.2415
_diffrn_reflns_av_R_equivalents  0.1622
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.936
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             8183
_reflns_number_gt                2846
_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       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_structure_solution    'SHELXD-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0122P)²+0.1241P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8183
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2163
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
C1 C 0.8415(2) 0.6654(7) 0.2443(3) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.8136 0.6864 0.2327 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8768(2) 0.6467(7) 0.2180(3) 0.061(2) Uani 1 1 d . . . . .
H2 H 0.8731 0.6554 0.1886 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9177(2) 0.6152(8) 0.2341(3) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.9419 0.6004 0.2160 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9227(3) 0.6058(8) 0.2753(3) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.9510 0.5867 0.2864 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8871(2) 0.6237(7) 0.3031(3) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.8909 0.6150 0.3325 0.073 Uiso 1 1 calc R U . . .
C6 C 0.84574(19) 0.6546(7) 0.2859(3) 0.0436(19) Uani 1 1 d . . . . .
C7 C 0.8084(2) 0.6766(7) 0.3175(2) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.8054 0.5941 0.3351 0.063 Uiso 1 1 calc R U . . .
H7B H 0.8160 0.7538 0.3360 0.063 Uiso 1 1 calc R U . . .
N8 N 0.76641(17) 0.7047(5) 0.29755(19) 0.0490(16) Uani 1 1 d . . . . .
H8 H 0.7582 0.7900 0.2941 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7397(2) 0.6043(7) 0.2843(2) 0.0439(18) Uani 1 1 d . . . . .
O10 O 0.75066(14) 0.4828(4) 0.28736(17) 0.0557(14) Uani 1 1 d . . . . .
C11 C 0.6978(2) 0.6443(6) 0.2651(2) 0.0436(18) Uani 1 1 d . . . . .
C12 C 0.67653(19) 0.7670(6) 0.2677(2) 0.0419(17) Uani 1 1 d . . . . .
H12 H 0.6862 0.8420 0.2841 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6381(2) 0.7671(6) 0.2424(2) 0.0426(18) Uani 1 1 d . . . . .
H13 H 0.6195 0.8443 0.2393 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6306(2) 0.6461(6) 0.2232(2) 0.0371(16) Uani 1 1 d . . . . .
S15 S 0.67051(5) 0.52938(16) 0.23401(6) 0.0442(4) Uani 1 1 d . . . . .
C16 C 0.59395(19) 0.6177(6) 0.1938(2) 0.0396(17) Uani 1 1 d . . . . .
C17 C 0.5724(2) 0.4917(6) 0.1928(2) 0.0405(17) Uani 1 1 d . . . . .
H17 H 0.5833 0.4187 0.2094 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5354(2) 0.4711(6) 0.1682(2) 0.0407(16) Uani 1 1 d . . . . .
H18 H 0.5217 0.3842 0.1672 0.049 Uiso 1 1 calc R U . . .
C19 C 0.51886(19) 0.5794(6) 0.1450(2) 0.0398(17) Uani 1 1 d . . . . .
C20 C 0.54143(19) 0.7044(6) 0.1439(2) 0.0347(15) Uani 1 1 d . . . . .
C21 C 0.57787(19) 0.7243(6) 0.1688(2) 0.0415(17) Uani 1 1 d . . . . .
H21 H 0.5921 0.8104 0.1690 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2206(3) 0.7977(9) -0.1216(3) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.2310 0.8870 -0.1156 0.084 Uiso 1 1 calc R U . . .
C42 C 0.2282(3) 0.7405(11) -0.1608(3) 0.081(3) Uani 1 1 d . . . . .
H42 H 0.2437 0.7914 -0.1814 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2136(4) 0.6109(12) -0.1702(4) 0.098(4) Uani 1 1 d . . . . .
H43 H 0.2199 0.5701 -0.1965 0.117 Uiso 1 1 calc R U . . .
C44 C 0.1896(4) 0.5423(11) -0.1404(4) 0.101(4) Uani 1 1 d . . . . .
H44 H 0.1778 0.4552 -0.1468 0.121 Uiso 1 1 calc R U . . .
C45 C 0.1825(3) 0.5977(8) -0.1013(3) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.1667 0.5473 -0.0808 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1984(2) 0.7266(7) -0.0915(3) 0.053(2) Uani 1 1 d . . . . .
C47 C 0.1923(2) 0.7855(7) -0.0493(3) 0.054(2) Uani 1 1 d . . . . .
H47A H 0.1755 0.8715 -0.0517 0.065 Uiso 1 1 calc R U . . .
H47B H 0.1747 0.7215 -0.0321 0.065 Uiso 1 1 calc R U . . .
N48 N 0.23373(16) 0.8132(5) -0.0278(2) 0.0445(15) Uani 1 1 d . . . . .
H48 H 0.2419 0.8981 -0.0233 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2595(2) 0.7101(7) -0.0148(2) 0.0421(17) Uani 1 1 d . . . . .
O50 O 0.24797(14) 0.5899(4) -0.01882(16) 0.0499(13) Uani 1 1 d . . . . .
C51 C 0.30189(19) 0.7442(6) 0.0050(2) 0.0350(16) Uani 1 1 d . . . . .
C52 C 0.3235(2) 0.8654(7) 0.0081(2) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.3127 0.9487 -0.0031 0.060 Uiso 1 1 calc R U . . .
C53 C 0.3632(2) 0.8534(6) 0.0296(2) 0.0448(18) Uani 1 1 d . . . . .
H53 H 0.3825 0.9280 0.0342 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3716(2) 0.7244(6) 0.0434(2) 0.0396(16) Uani 1 1 d . . . . .
S55 S 0.33044(5) 0.61589(16) 0.02827(6) 0.0458(5) Uani 1 1 d . . . . .
C56 C 0.4095(2) 0.6767(6) 0.0682(2) 0.0395(16) Uani 1 1 d . . . . .
C57 C 0.4120(2) 0.5430(6) 0.0836(2) 0.0422(17) Uani 1 1 d . . . . .
H57 H 0.3891 0.4806 0.0770 0.051 Uiso 1 1 calc R U . . .
C58 C 0.4468(2) 0.4984(6) 0.1084(2) 0.0442(18) Uani 1 1 d . . . . .
H58 H 0.4479 0.4072 0.1184 0.053 Uiso 1 1 calc R U . . .
C59 C 0.47994(19) 0.5899(6) 0.1182(2) 0.0364(16) Uani 1 1 d . . . . .
C60 C 0.4785(2) 0.7236(6) 0.1026(2) 0.0385(16) Uani 1 1 d . . . . .
C61 C 0.4440(2) 0.7667(6) 0.0782(2) 0.0416(17) Uani 1 1 d . . . . .
H61 H 0.4434 0.8576 0.0680 0.050 Uiso 1 1 calc R U . . .
C80 C 0.3539(3) 0.6357(8) -0.1023(3) 0.070(2) Uani 1 1 d . . . . .
H80A H 0.3650 0.5485 -0.1129 0.104 Uiso 1 1 calc R U . . .
H80B H 0.3347 0.6774 -0.1233 0.104 Uiso 1 1 calc R U . . .
H80C H 0.3373 0.6202 -0.0765 0.104 Uiso 1 1 calc R U . . .
C81 C 0.3927(3) 0.7313(7) -0.0932(3) 0.062(2) Uani 1 1 d . . . . .
H81A H 0.4070 0.7553 -0.1200 0.074 Uiso 1 1 calc R U . . .
H81B H 0.3812 0.8167 -0.0808 0.074 Uiso 1 1 calc R U . . .
C82 C 0.4270(2) 0.6709(6) -0.0638(2) 0.0492(19) Uani 1 1 d . . . . .
H82A H 0.4129 0.6502 -0.0366 0.059 Uiso 1 1 calc R U . . .
H82B H 0.4377 0.5839 -0.0758 0.059 Uiso 1 1 calc R U . . .
C83 C 0.4655(2) 0.7645(7) -0.0566(2) 0.052(2) Uani 1 1 d . . . . .
H83A H 0.4543 0.8524 -0.0458 0.062 Uiso 1 1 calc R U . . .
H83B H 0.4797 0.7828 -0.0839 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5004(2) 0.7118(7) -0.0264(2) 0.0515(19) Uani 1 1 d . . . . .
H84A H 0.4868 0.6960 0.0013 0.062 Uiso 1 1 calc R U . . .
H84B H 0.5116 0.6232 -0.0367 0.062 Uiso 1 1 calc R U . . .
C85 C 0.5389(2) 0.8098(7) -0.0213(2) 0.054(2) Uani 1 1 d . . . . .
H85A H 0.5511 0.8299 -0.0493 0.065 Uiso 1 1 calc R U . . .
H85B H 0.5277 0.8966 -0.0096 0.065 Uiso 1 1 calc R U . . .
C86 C 0.5759(2) 0.7592(8) 0.0066(2) 0.053(2) Uani 1 1 d . . . . .
H86A H 0.5987 0.8311 0.0080 0.064 Uiso 1 1 calc R U . . .
H86B H 0.5894 0.6785 -0.0069 0.064 Uiso 1 1 calc R U . . .
C87 C 0.5629(2) 0.7209(6) 0.0511(2) 0.0454(18) Uani 1 1 d . . . . .
H87A H 0.5885 0.6798 0.0654 0.054 Uiso 1 1 calc R U . . .
H87B H 0.5394 0.6511 0.0499 0.054 Uiso 1 1 calc R U . . .
C88 C 0.5465(2) 0.8429(6) 0.0769(2) 0.0443(18) Uani 1 1 d . . . . .
H88A H 0.5290 0.9028 0.0584 0.053 Uiso 1 1 calc R U . . .
H88B H 0.5724 0.8959 0.0864 0.053 Uiso 1 1 calc R U . . .
C89 C 0.51813(19) 0.8066(6) 0.1160(2) 0.0360(16) Uani 1 1 d . . . . .
C90 C 0.5058(2) 0.9386(6) 0.1385(2) 0.0389(17) Uani 1 1 d . . . . .
H90A H 0.5332 0.9849 0.1473 0.047 Uiso 1 1 calc R U . . .
H90B H 0.4908 0.9992 0.1183 0.047 Uiso 1 1 calc R U . . .
C91 C 0.4766(2) 0.9222(7) 0.1766(2) 0.0457(18) Uani 1 1 d . . . . .
H91A H 0.4930 0.8711 0.1983 0.055 Uiso 1 1 calc R U . . .
H91B H 0.4508 0.8664 0.1686 0.055 Uiso 1 1 calc R U . . .
C92 C 0.4601(2) 1.0566(7) 0.1959(2) 0.053(2) Uani 1 1 d . . . . .
H92A H 0.4423 1.0351 0.2210 0.063 Uiso 1 1 calc R U . . .
H92B H 0.4858 1.1105 0.2053 0.063 Uiso 1 1 calc R U . . .
C93 C 0.4326(2) 1.1445(7) 0.1663(2) 0.055(2) Uani 1 1 d . . . . .
H93A H 0.4248 1.2301 0.1809 0.066 Uiso 1 1 calc R U . . .
H93B H 0.4509 1.1692 0.1418 0.066 Uiso 1 1 calc R U . . .
C94 C 0.3908(2) 1.0783(7) 0.1507(2) 0.056(2) Uani 1 1 d . . . . .
H94A H 0.3732 1.0479 0.1750 0.067 Uiso 1 1 calc R U . . .
H94B H 0.3985 0.9965 0.1340 0.067 Uiso 1 1 calc R U . . .
C95 C 0.3629(2) 1.1736(7) 0.1238(2) 0.0507(19) Uani 1 1 d . . . . .
H95A H 0.3575 1.2589 0.1395 0.061 Uiso 1 1 calc R U . . .
H95B H 0.3796 1.1974 0.0982 0.061 Uiso 1 1 calc R U . . .
C96 C 0.3189(2) 1.1119(8) 0.1110(2) 0.059(2) Uani 1 1 d . . . . .
H96A H 0.3008 1.0990 0.1364 0.071 Uiso 1 1 calc R U . . .
H96B H 0.3242 1.0207 0.0987 0.071 Uiso 1 1 calc R U . . .
C97 C 0.2931(2) 1.1979(8) 0.0796(3) 0.064(2) Uani 1 1 d . . . . .
H97A H 0.2671 1.1457 0.0702 0.077 Uiso 1 1 calc R U . . .
H97B H 0.3117 1.2157 0.0548 0.077 Uiso 1 1 calc R U . . .
C98 C 0.2778(3) 1.3346(8) 0.0981(3) 0.073(3) Uani 1 1 d . . . . .
H98A H 0.2583 1.3177 0.1219 0.109 Uiso 1 1 calc R U . . .
H98B H 0.2620 1.3865 0.0766 0.109 Uiso 1 1 calc R U . . .
H98C H 0.3034 1.3870 0.1074 0.109 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
C1 C6 1.342(9) . ?
C1 C2 1.379(10) . ?
C2 C3 1.383(11) . ?
C3 C4 1.329(11) . ?
C4 C5 1.413(11) . ?
C5 C6 1.407(9) . ?
C6 C7 1.535(10) . ?
C7 N8 1.454(8) . ?
N8 C9 1.345(8) . ?
C9 O10 1.240(7) . ?
C9 C11 1.471(9) . ?
C11 C12 1.369(8) . ?
C11 S15 1.717(7) . ?
C12 C13 1.422(8) . ?
C13 C14 1.356(8) . ?
C14 C16 1.487(9) . ?
C14 S15 1.705(6) . ?
C16 C17 1.400(8) . ?
C16 C21 1.404(8) . ?
C17 C18 1.389(9) . ?
C18 C19 1.390(9) . ?
C19 C20 1.406(8) . ?
C19 C59 1.467(9) . ?
C20 C21 1.380(9) . ?
C20 C89 1.517(8) . ?
C41 C46 1.366(11) . ?
C41 C42 1.393(12) . ?
C42 C43 1.381(13) . ?
C43 C44 1.376(14) . ?
C44 C45 1.379(13) . ?
C45 C46 1.388(10) . ?
C46 C47 1.481(10) . ?
C47 N48 1.463(8) . ?
N48 C49 1.345(8) . ?
C49 O50 1.236(7) . ?
C49 C51 1.478(8) . ?
C51 C52 1.363(9) . ?
C51 S55 1.701(6) . ?
C52 C53 1.397(9) . ?
C53 C54 1.364(8) . ?
C54 C56 1.477(9) . ?
C54 S55 1.714(6) . ?
C56 C57 1.403(8) . ?
C56 C61 1.409(9) . ?
C57 C58 1.395(9) . ?
C58 C59 1.385(8) . ?
C59 C60 1.403(8) . ?
C60 C61 1.375(9) . ?
C60 C89 1.518(8) . ?
C80 C81 1.535(10) . ?
C81 C82 1.525(9) . ?
C82 C83 1.509(9) . ?
C83 C84 1.527(9) . ?
C84 C85 1.524(9) . ?
C85 C86 1.520(9) . ?
C86 C87 1.525(8) . ?
C87 C88 1.537(9) . ?
C88 C89 1.560(9) . ?
C89 C90 1.528(8) . ?
C90 C91 1.517(8) . ?
C91 C92 1.540(9) . ?
C92 C93 1.530(9) . ?
C93 C94 1.515(9) . ?
C94 C95 1.527(9) . ?
C95 C96 1.526(9) . ?
C96 C97 1.529(9) . ?
C97 C98 1.537(10) . ?

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
C6 C1 C2 121.3(7) . . ?
C1 C2 C3 120.3(8) . . ?
C4 C3 C2 119.3(8) . . ?
C3 C4 C5 121.8(8) . . ?
C6 C5 C4 118.0(9) . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C7 124.6(6) . . ?
C5 C6 C7 116.0(7) . . ?
N8 C7 C6 113.1(6) . . ?
C9 N8 C7 122.0(6) . . ?
O10 C9 N8 121.1(6) . . ?
O10 C9 C11 121.5(6) . . ?
N8 C9 C11 117.4(6) . . ?
C12 C11 C9 128.4(6) . . ?
C12 C11 S15 112.5(5) . . ?
C9 C11 S15 119.1(5) . . ?
C11 C12 C13 110.9(6) . . ?
C14 C13 C12 113.2(6) . . ?
C13 C14 C16 125.2(6) . . ?
C13 C14 S15 112.1(5) . . ?
C16 C14 S15 122.5(5) . . ?
C14 S15 C11 91.2(3) . . ?
C17 C16 C21 118.8(6) . . ?
C17 C16 C14 122.1(6) . . ?
C21 C16 C14 118.9(6) . . ?
C18 C17 C16 121.4(6) . . ?
C17 C18 C19 119.0(6) . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 C59 131.2(6) . . ?
C20 C19 C59 108.7(6) . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 C89 128.5(6) . . ?
C19 C20 C89 111.2(6) . . ?
C20 C21 C16 120.3(6) . . ?
C46 C41 C42 120.6(9) . . ?
C43 C42 C41 120.8(10) . . ?
C44 C43 C42 118.1(11) . . ?
C43 C44 C45 121.2(11) . . ?
C44 C45 C46 120.5(10) . . ?
C41 C46 C45 118.7(9) . . ?
C41 C46 C47 120.3(7) . . ?
C45 C46 C47 121.0(8) . . ?
N48 C47 C46 113.2(6) . . ?
C49 N48 C47 120.5(5) . . ?
O50 C49 N48 121.4(6) . . ?
O50 C49 C51 120.5(6) . . ?
N48 C49 C51 118.1(6) . . ?
C52 C51 C49 130.6(6) . . ?
C52 C51 S55 111.5(5) . . ?
C49 C51 S55 117.9(5) . . ?
C51 C52 C53 112.4(6) . . ?
C54 C53 C52 113.5(6) . . ?
C53 C54 C56 127.9(6) . . ?
C53 C54 S55 110.4(5) . . ?
C56 C54 S55 121.7(5) . . ?
C51 S55 C54 92.2(3) . . ?
C57 C56 C61 117.8(6) . . ?
C57 C56 C54 121.8(6) . . ?
C61 C56 C54 120.4(6) . . ?
C58 C57 C56 122.2(6) . . ?
C59 C58 C57 118.7(6) . . ?
C58 C59 C60 120.2(6) . . ?
C58 C59 C19 132.4(6) . . ?
C60 C59 C19 107.3(5) . . ?
C61 C60 C59 120.8(6) . . ?
C61 C60 C89 127.1(6) . . ?
C59 C60 C89 112.1(5) . . ?
C60 C61 C56 120.4(6) . . ?
C82 C81 C80 113.9(6) . . ?
C83 C82 C81 113.1(6) . . ?
C82 C83 C84 115.7(6) . . ?
C85 C84 C83 112.9(6) . . ?
C86 C85 C84 115.3(6) . . ?
C85 C86 C87 115.7(6) . . ?
C86 C87 C88 113.1(6) . . ?
C87 C88 C89 115.5(5) . . ?
C20 C89 C60 100.6(5) . . ?
C20 C89 C90 113.4(6) . . ?
C60 C89 C90 113.0(5) . . ?
C20 C89 C88 111.2(5) . . ?
C60 C89 C88 109.8(5) . . ?
C90 C89 C88 108.6(5) . . ?
C91 C90 C89 115.6(5) . . ?
C90 C91 C92 115.0(6) . . ?
C93 C92 C91 114.4(6) . . ?
C94 C93 C92 115.1(6) . . ?
C93 C94 C95 113.0(6) . . ?
C96 C95 C94 113.3(6) . . ?
C95 C96 C97 114.1(6) . . ?
C96 C97 C98 112.7(7) . . ?

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
C6 C1 C2 C3 0.4(12) . . . . ?
C1 C2 C3 C4 -1.3(12) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C2 C1 C6 C5 0.0(11) . . . . ?
C2 C1 C6 C7 178.8(7) . . . . ?
C4 C5 C6 C1 0.3(11) . . . . ?
C4 C5 C6 C7 -178.5(7) . . . . ?
C1 C6 C7 N8 2.7(10) . . . . ?
C5 C6 C7 N8 -178.5(6) . . . . ?
C6 C7 N8 C9 85.0(8) . . . . ?
C7 N8 C9 O10 -2.4(11) . . . . ?
C7 N8 C9 C11 179.2(7) . . . . ?
O10 C9 C11 C12 163.7(7) . . . . ?
N8 C9 C11 C12 -17.9(12) . . . . ?
O10 C9 C11 S15 -17.9(10) . . . . ?
N8 C9 C11 S15 160.5(5) . . . . ?
C9 C11 C12 C13 176.4(7) . . . . ?
S15 C11 C12 C13 -2.1(8) . . . . ?
C11 C12 C13 C14 2.3(9) . . . . ?
C12 C13 C14 C16 -177.6(6) . . . . ?
C12 C13 C14 S15 -1.5(8) . . . . ?
C13 C14 S15 C11 0.2(6) . . . . ?
C16 C14 S15 C11 176.5(6) . . . . ?
C12 C11 S15 C14 1.1(6) . . . . ?
C9 C11 S15 C14 -177.5(6) . . . . ?
C13 C14 C16 C17 -143.3(7) . . . . ?
S15 C14 C16 C17 40.9(9) . . . . ?
C13 C14 C16 C21 30.8(11) . . . . ?
S15 C14 C16 C21 -144.9(5) . . . . ?
C21 C16 C17 C18 -0.7(10) . . . . ?
C14 C16 C17 C18 173.4(6) . . . . ?
C16 C17 C18 C19 -2.0(10) . . . . ?
C17 C18 C19 C20 5.3(10) . . . . ?
C17 C18 C19 C59 -176.9(7) . . . . ?
C18 C19 C20 C21 -6.0(10) . . . . ?
C59 C19 C20 C21 175.7(6) . . . . ?
C18 C19 C20 C89 178.6(6) . . . . ?
C59 C19 C20 C89 0.3(8) . . . . ?
C19 C20 C21 C16 3.3(10) . . . . ?
C89 C20 C21 C16 177.8(6) . . . . ?
C17 C16 C21 C20 0.0(10) . . . . ?
C14 C16 C21 C20 -174.3(6) . . . . ?
C46 C41 C42 C43 -0.2(14) . . . . ?
C41 C42 C43 C44 2.8(15) . . . . ?
C42 C43 C44 C45 -3.7(16) . . . . ?
C43 C44 C45 C46 2.1(15) . . . . ?
C42 C41 C46 C45 -1.5(12) . . . . ?
C42 C41 C46 C47 177.0(7) . . . . ?
C44 C45 C46 C41 0.6(13) . . . . ?
C44 C45 C46 C47 -177.9(8) . . . . ?
C41 C46 C47 N48 -60.4(10) . . . . ?
C45 C46 C47 N48 118.1(7) . . . . ?
C46 C47 N48 C49 -68.9(9) . . . . ?
C47 N48 C49 O50 -3.6(11) . . . . ?
C47 N48 C49 C51 177.2(7) . . . . ?
O50 C49 C51 C52 171.0(7) . . . . ?
N48 C49 C51 C52 -9.8(11) . . . . ?
O50 C49 C51 S55 -8.9(9) . . . . ?
N48 C49 C51 S55 170.3(5) . . . . ?
C49 C51 C52 C53 180.0(7) . . . . ?
S55 C51 C52 C53 -0.2(9) . . . . ?
C51 C52 C53 C54 -1.0(10) . . . . ?
C52 C53 C54 C56 -177.7(7) . . . . ?
C52 C53 C54 S55 1.7(9) . . . . ?
C52 C51 S55 C54 0.9(6) . . . . ?
C49 C51 S55 C54 -179.2(6) . . . . ?
C53 C54 S55 C51 -1.5(6) . . . . ?
C56 C54 S55 C51 178.0(6) . . . . ?
C53 C54 C56 C57 174.0(7) . . . . ?
S55 C54 C56 C57 -5.4(10) . . . . ?
C53 C54 C56 C61 -4.2(11) . . . . ?
S55 C54 C56 C61 176.4(5) . . . . ?
C61 C56 C57 C58 0.6(10) . . . . ?
C54 C56 C57 C58 -177.6(7) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C57 C58 C59 C60 -1.1(10) . . . . ?
C57 C58 C59 C19 175.5(7) . . . . ?
C18 C19 C59 C58 2.4(13) . . . . ?
C20 C19 C59 C58 -179.6(7) . . . . ?
C18 C19 C59 C60 179.4(7) . . . . ?
C20 C19 C59 C60 -2.6(8) . . . . ?
C58 C59 C60 C61 1.1(10) . . . . ?
C19 C59 C60 C61 -176.3(6) . . . . ?
C58 C59 C60 C89 -178.7(6) . . . . ?
C19 C59 C60 C89 3.9(8) . . . . ?
C59 C60 C61 C56 -0.2(11) . . . . ?
C89 C60 C61 C56 179.6(6) . . . . ?
C57 C56 C61 C60 -0.7(10) . . . . ?
C54 C56 C61 C60 177.6(7) . . . . ?
C80 C81 C82 C83 177.9(7) . . . . ?
C81 C82 C83 C84 178.2(7) . . . . ?
C82 C83 C84 C85 178.7(6) . . . . ?
C83 C84 C85 C86 -176.7(7) . . . . ?
C84 C85 C86 C87 -57.2(9) . . . . ?
C85 C86 C87 C88 -65.0(8) . . . . ?
C86 C87 C88 C89 159.8(5) . . . . ?
C21 C20 C89 C60 -173.1(7) . . . . ?
C19 C20 C89 C60 1.8(7) . . . . ?
C21 C20 C89 C90 -52.1(9) . . . . ?
C19 C20 C89 C90 122.8(6) . . . . ?
C21 C20 C89 C88 70.6(9) . . . . ?
C19 C20 C89 C88 -114.5(6) . . . . ?
C61 C60 C89 C20 176.7(7) . . . . ?
C59 C60 C89 C20 -3.5(7) . . . . ?
C61 C60 C89 C90 55.5(10) . . . . ?
C59 C60 C89 C90 -124.8(6) . . . . ?
C61 C60 C89 C88 -66.0(9) . . . . ?
C59 C60 C89 C88 113.8(6) . . . . ?
C87 C88 C89 C20 53.0(8) . . . . ?
C87 C88 C89 C60 -57.5(7) . . . . ?
C87 C88 C89 C90 178.5(5) . . . . ?
C20 C89 C90 C91 -58.0(7) . . . . ?
C60 C89 C90 C91 55.7(8) . . . . ?
C88 C89 C90 C91 177.8(5) . . . . ?
C89 C90 C91 C92 -173.2(5) . . . . ?
C90 C91 C92 C93 60.3(8) . . . . ?
C91 C92 C93 C94 61.0(9) . . . . ?
C92 C93 C94 C95 175.9(6) . . . . ?
C93 C94 C95 C96 -175.0(6) . . . . ?
C94 C95 C96 C97 -172.7(7) . . . . ?
C95 C96 C97 C98 -66.1(9) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.061



