# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_pan2
_database_code_depnum_ccdc_archive 'CCDC 2390133'
loop_
_audit_author_name
_audit_author_address
'Khalil A. Abboud'
;University of Florida
United States of America
;

_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_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            'C33 H41 N5 O3 S2'
_chemical_formula_weight         619.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.974(8)
_cell_length_b                   5.0398(10)
_cell_length_c                   38.358(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.711(5)
_cell_angle_gamma                90
_cell_volume                     6352(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.67

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      .

_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2640

_exptl_transmission_factor_min   0.0034
_exptl_transmission_factor_max   0.0201
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.976

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro source 3.0'
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            93508
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7310
_reflns_number_gt                6533
_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 APEX3 (Bruker, 2019)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2019'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2019'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2019'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2019'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and   
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The structure has two disordered regions. A three carbon unit (C14-C15-C16) is
 refined in two parts with their site occupation factors dependently refined. 
 The other disordered region is that of the solvent molecule which is refined
 similarly.  The hydroxyl proton is involved in an intramolecular H-bonding with
 the oxygen from the solvent molecule.  While the amino proton is involved in
 H-bonding with the carbonyl oxygen O2 through a 2(1) screw axis of symmetry. 
 The asymmetric unit consists of the molecule and a dimethylformamide solvent
 molecule.  The hydroxyl and amino protons were obtained from a Difference
 Fourier map and refined freely. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²+3.3137P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7310
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
S1 S 0.81079(2) 0.98271(8) 0.57797(2) 0.04081(13) Uani 1 1 d . . . . .
S2 S 0.63846(2) -0.19213(8) 0.54461(2) 0.03789(13) Uani 1 1 d . . . . .
O1 O 0.76713(4) 0.3612(2) 0.71652(3) 0.0441(3) Uani 1 1 d . . . . .
O2 O 0.65740(4) -0.3213(2) 0.63865(3) 0.0429(3) Uani 1 1 d . . . . .
H2 H 0.6487(8) -0.408(5) 0.6510(7) 0.064 Uiso 1 1 d . U . . .
O3 O 0.63039(5) -0.6582(3) 0.67872(3) 0.0566(4) Uani 1 1 d . . . . .
N1 N 0.74736(4) 0.4073(3) 0.64102(3) 0.0371(3) Uani 1 1 d . . . . .
N2 N 0.69058(4) 0.0403(3) 0.60200(3) 0.0366(3) Uani 1 1 d . . . . .
N3 N 0.72366(4) 0.0140(3) 0.71081(4) 0.0397(3) Uani 1 1 d . . . . .
H3 H 0.7301(6) -0.018(4) 0.7335(6) 0.048 Uiso 1 1 d . U . . .
N4 N 0.69520(4) -0.1676(3) 0.69266(4) 0.0398(3) Uani 1 1 d . . . . .
N5 N 0.63467(5) -0.8181(3) 0.73463(4) 0.0488(4) Uani 1 1 d . . . . .
C1 C 0.70832(5) 0.2176(3) 0.58483(4) 0.0360(3) Uani 1 1 d . . . . .
C2 C 0.69745(5) 0.2089(3) 0.54599(4) 0.0367(3) Uani 1 1 d . . . . .
C3 C 0.71667(5) 0.3901(3) 0.52905(4) 0.0392(3) Uani 1 1 d . . . . .
H3A H 0.710555 0.389902 0.503470 0.047 Uiso 1 1 calc R U . . .
C4 C 0.74498(5) 0.5755(3) 0.54817(4) 0.0386(3) Uani 1 1 d . . . . .
H4 H 0.757002 0.695550 0.534795 0.046 Uiso 1 1 calc R U . . .
C5 C 0.75629(5) 0.5926(3) 0.58542(4) 0.0365(3) Uani 1 1 d . . . . .
C6 C 0.73727(5) 0.4069(3) 0.60447(4) 0.0360(3) Uani 1 1 d . . . . .
C7 C 0.78673(5) 0.7858(3) 0.60376(4) 0.0372(3) Uani 1 1 d . . . . .
C8 C 0.80257(5) 0.8440(3) 0.63974(4) 0.0393(3) Uani 1 1 d . . . . .
H8 H 0.794028 0.758072 0.658609 0.047 Uiso 1 1 calc R U . . .
C9 C 0.83273(5) 1.0440(4) 0.64582(4) 0.0428(4) Uani 1 1 d . . . . .
H9 H 0.845899 1.107431 0.669197 0.051 Uiso 1 1 calc R U . . .
C10 C 0.84129(5) 1.1379(3) 0.61524(4) 0.0405(3) Uani 1 1 d . . . . .
C11 C 0.87159(5) 1.3431(4) 0.61072(5) 0.0438(4) Uani 1 1 d . . . . .
H11A H 0.856700 1.496140 0.597420 0.053 Uiso 1 1 calc R U . . .
H11B H 0.888716 1.267004 0.595840 0.053 Uiso 1 1 calc R U . . .
C12 C 0.89920(5) 1.4424(4) 0.64606(5) 0.0476(4) Uani 1 1 d . . . . .
H12A H 0.882359 1.527615 0.660515 0.057 Uiso 1 1 calc R U . . .
H12B H 0.913340 1.289342 0.659960 0.057 Uiso 1 1 calc R U . . .
C13 C 0.93072(6) 1.6405(4) 0.64009(7) 0.0590(5) Uani 1 1 d . . . . .
H13A H 0.916762 1.794653 0.626320 0.071 Uiso 0.68(3) 1 calc R U P A 1
H13B H 0.947810 1.556050 0.625812 0.071 Uiso 0.68(3) 1 calc R U P A 1
H13C H 0.943876 1.554785 0.622751 0.071 Uiso 0.32(3) 1 calc R U P A 2
H13D H 0.914968 1.791878 0.627137 0.071 Uiso 0.32(3) 1 calc R U P A 2
C14 C 0.9586(3) 1.7381(19) 0.6775(3) 0.0584(16) Uani 0.68(3) 1 d . . P A 1
H14A H 0.942023 1.846374 0.689941 0.070 Uiso 0.68(3) 1 calc R U P A 1
H14B H 0.968664 1.581719 0.692749 0.070 Uiso 0.68(3) 1 calc R U P A 1
C15 C 0.9947(3) 1.901(2) 0.6732(4) 0.091(2) Uani 0.68(3) 1 d . . P A 1
H15A H 1.012005 1.789789 0.661847 0.110 Uiso 0.68(3) 1 calc R U P A 1
H15B H 0.984642 2.052084 0.656794 0.110 Uiso 0.68(3) 1 calc R U P A 1
C16 C 1.0203(3) 2.008(3) 0.7083(5) 0.137(5) Uani 0.68(3) 1 d . . P A 1
H16A H 1.042977 2.110581 0.703863 0.205 Uiso 0.68(3) 1 calc R U P A 1
H16B H 1.003556 2.121879 0.719449 0.205 Uiso 0.68(3) 1 calc R U P A 1
H16C H 1.030937 1.859415 0.724505 0.205 Uiso 0.68(3) 1 calc R U P A 1
C14' C 0.9613(7) 1.749(4) 0.6656(7) 0.067(4) Uani 0.32(3) 1 d . . P A 2
H14C H 0.978239 1.601062 0.678177 0.081 Uiso 0.32(3) 1 calc R U P A 2
H14D H 0.948788 1.833863 0.683525 0.081 Uiso 0.32(3) 1 calc R U P A 2
C15' C 0.9892(4) 1.945(3) 0.6565(8) 0.075(5) Uani 0.32(3) 1 d . . P A 2
H15C H 0.972914 2.098006 0.644590 0.090 Uiso 0.32(3) 1 calc R U P A 2
H15D H 1.002269 1.863966 0.638819 0.090 Uiso 0.32(3) 1 calc R U P A 2
C16' C 1.0227(4) 2.050(3) 0.6882(10) 0.112(9) Uani 0.32(3) 1 d . . P A 2
H16D H 1.039497 2.178181 0.679361 0.168 Uiso 0.32(3) 1 calc R U P A 2
H16E H 1.010237 2.136251 0.705674 0.168 Uiso 0.32(3) 1 calc R U P A 2
H16F H 1.039673 1.901562 0.699887 0.168 Uiso 0.32(3) 1 calc R U P A 2
C17 C 0.66763(5) 0.0207(3) 0.52558(4) 0.0369(3) Uani 1 1 d . . . . .
C18 C 0.65702(5) -0.0109(3) 0.48861(4) 0.0411(3) Uani 1 1 d . . . . .
H18 H 0.669599 0.085260 0.473066 0.049 Uiso 1 1 calc R U . . .
C19 C 0.62580(5) -0.1991(3) 0.47592(4) 0.0412(3) Uani 1 1 d . . . . .
H19 H 0.615244 -0.241174 0.451167 0.049 Uiso 1 1 calc R U . . .
C20 C 0.61240(5) -0.3142(3) 0.50317(4) 0.0391(3) Uani 1 1 d . . . . .
C21 C 0.58040(5) -0.5219(3) 0.50134(4) 0.0408(3) Uani 1 1 d . . . . .
H21A H 0.561909 -0.461575 0.515949 0.049 Uiso 1 1 calc R U . . .
H21B H 0.593814 -0.686440 0.512529 0.049 Uiso 1 1 calc R U . . .
C22 C 0.55483(5) -0.5885(4) 0.46350(4) 0.0438(4) Uani 1 1 d . . . . .
H22A H 0.542169 -0.424463 0.451505 0.053 Uiso 1 1 calc R U . . .
H22B H 0.572624 -0.662513 0.449079 0.053 Uiso 1 1 calc R U . . .
C23 C 0.52167(5) -0.7891(4) 0.46500(5) 0.0434(4) Uani 1 1 d . . . . .
H23A H 0.505422 -0.718114 0.480973 0.052 Uiso 1 1 calc R U . . .
H23B H 0.534838 -0.954621 0.476089 0.052 Uiso 1 1 calc R U . . .
C24 C 0.49274(6) -0.8578(4) 0.42858(5) 0.0501(4) Uani 1 1 d . . . . .
H24A H 0.479498 -0.693420 0.417196 0.060 Uiso 1 1 calc R U . . .
H24B H 0.508617 -0.933426 0.412594 0.060 Uiso 1 1 calc R U . . .
C25 C 0.46014(5) -1.0554(4) 0.43217(5) 0.0528(4) Uani 1 1 d . . . . .
H25A H 0.445354 -0.982867 0.449216 0.063 Uiso 1 1 calc R U . . .
H25B H 0.473537 -1.221922 0.442649 0.063 Uiso 1 1 calc R U . . .
C26 C 0.42944(7) -1.1200(5) 0.39671(6) 0.0682(6) Uani 1 1 d . . . . .
H26A H 0.409489 -1.247710 0.401099 0.102 Uiso 1 1 calc R U . . .
H26B H 0.415440 -0.957134 0.386405 0.102 Uiso 1 1 calc R U . . .
H26C H 0.443661 -1.196509 0.379830 0.102 Uiso 1 1 calc R U . . .
C27 C 0.73020(5) 0.2264(3) 0.65719(4) 0.0366(3) Uani 1 1 d . . . . .
C28 C 0.70152(5) 0.0424(3) 0.63786(4) 0.0365(3) Uani 1 1 d . . . . .
C29 C 0.74216(5) 0.2119(3) 0.69719(4) 0.0384(3) Uani 1 1 d . . . . .
C30 C 0.68449(5) -0.1527(3) 0.65780(4) 0.0386(3) Uani 1 1 d . . . . .
C31 C 0.64485(8) -0.6497(6) 0.71086(7) 0.0450(6) Uani 0.664(3) 1 d . . P B 1
H31A H 0.664576 -0.516753 0.720044 0.054 Uiso 0.664(3) 1 calc R U P B 1
C32 C 0.60295(9) -1.0161(6) 0.72008(9) 0.0552(8) Uani 0.664(3) 1 d . . P B 1
H32A H 0.598356 -1.125317 0.739813 0.083 Uiso 0.664(3) 1 calc R U P B 1
H32B H 0.577636 -0.925392 0.708030 0.083 Uiso 0.664(3) 1 calc R U P B 1
H32C H 0.611731 -1.129439 0.702708 0.083 Uiso 0.664(3) 1 calc R U P B 1
C33 C 0.65114(9) -0.7983(7) 0.77203(7) 0.0529(7) Uani 0.664(3) 1 d . . P B 1
H33A H 0.639766 -0.938636 0.784232 0.079 Uiso 0.664(3) 1 calc R U P B 1
H33B H 0.680781 -0.817751 0.777526 0.079 Uiso 0.664(3) 1 calc R U P B 1
H33C H 0.644355 -0.624655 0.780435 0.079 Uiso 0.664(3) 1 calc R U P B 1
C31' C 0.62295(17) -0.8348(11) 0.70140(15) 0.0488(13) Uani 0.336(3) 1 d . . P B
2
H31B H 0.607439 -0.986471 0.691587 0.059 Uiso 0.336(3) 1 calc R U P B 2
C32' C 0.6283(2) -1.0342(14) 0.75984(16) 0.0591(16) Uani 0.336(3) 1 d . . P B 2
H32D H 0.640004 -0.978760 0.784826 0.089 Uiso 0.336(3) 1 calc R U P B 2
H32E H 0.599135 -1.067092 0.756135 0.089 Uiso 0.336(3) 1 calc R U P B 2
H32F H 0.641757 -1.197073 0.754961 0.089 Uiso 0.336(3) 1 calc R U P B 2
C33' C 0.66725(18) -0.6254(12) 0.75477(16) 0.0528(14) Uani 0.336(3) 1 d . . P B
2
H33D H 0.671273 -0.649257 0.780796 0.079 Uiso 0.336(3) 1 calc R U P B 2
H33E H 0.692862 -0.660415 0.748282 0.079 Uiso 0.336(3) 1 calc R U P B 2
H33F H 0.658514 -0.442869 0.748163 0.079 Uiso 0.336(3) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.7255(17) . ?
S1 C7 1.7445(16) . ?
S2 C20 1.7247(17) . ?
S2 C17 1.7415(17) . ?
O1 C29 1.231(2) . ?
O2 C30 1.329(2) . ?
O2 H2 0.76(3) . ?
O3 C31 1.206(3) . ?
O3 C31' 1.313(6) . ?
N1 C27 1.319(2) . ?
N1 C6 1.3562(19) . ?
N2 C28 1.3308(19) . ?
N2 C1 1.341(2) . ?
N3 C29 1.353(2) . ?
N3 N4 1.3837(19) . ?
N3 H3 0.86(2) . ?
N4 C30 1.296(2) . ?
N5 C31' 1.238(6) . ?
N5 C31 1.353(3) . ?
N5 C33 1.405(3) . ?
N5 C32 1.471(3) . ?
N5 C32' 1.508(6) . ?
N5 C33' 1.527(6) . ?
C1 C6 1.438(2) . ?
C1 C2 1.442(2) . ?
C2 C3 1.378(2) . ?
C2 C17 1.461(2) . ?
C3 C4 1.406(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.438(2) . ?
C5 C7 1.464(2) . ?
C7 C8 1.379(2) . ?
C8 C9 1.414(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(2) . ?
C11 C12 1.524(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14' 1.35(2) . ?
C13 C14 1.582(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 C15 1.522(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.503(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' C15' 1.47(3) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.53(2) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C18 1.381(2) . ?
C18 C19 1.414(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(2) . ?
C21 C22 1.527(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.411(2) . ?
C27 C29 1.486(2) . ?
C28 C30 1.453(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31' H31B 0.9500 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?

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
C10 S1 C7 93.28(8) . . ?
C20 S2 C17 92.69(8) . . ?
C30 O2 H2 111(2) . . ?
C27 N1 C6 117.32(14) . . ?
C28 N2 C1 117.40(14) . . ?
C29 N3 N4 128.85(13) . . ?
C29 N3 H3 120.4(15) . . ?
N4 N3 H3 110.6(15) . . ?
C30 N4 N3 117.25(13) . . ?
C31 N5 C33 122.7(2) . . ?
C31 N5 C32 117.3(2) . . ?
C33 N5 C32 119.9(2) . . ?
C31' N5 C32' 123.4(4) . . ?
C31' N5 C33' 124.5(4) . . ?
C32' N5 C33' 109.8(4) . . ?
N2 C1 C6 121.19(14) . . ?
N2 C1 C2 117.27(14) . . ?
C6 C1 C2 121.54(14) . . ?
C3 C2 C1 116.06(14) . . ?
C3 C2 C17 121.66(14) . . ?
C1 C2 C17 122.28(14) . . ?
C2 C3 C4 122.54(14) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 123.59(15) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C4 C5 C6 116.16(15) . . ?
C4 C5 C7 120.96(14) . . ?
C6 C5 C7 122.86(13) . . ?
N1 C6 C5 119.73(14) . . ?
N1 C6 C1 120.15(14) . . ?
C5 C6 C1 120.10(13) . . ?
C8 C7 C5 132.14(14) . . ?
C8 C7 S1 109.05(12) . . ?
C5 C7 S1 118.78(11) . . ?
C7 C8 C9 113.52(14) . . ?
C7 C8 H8 123.2 . . ?
C9 C8 H8 123.2 . . ?
C10 C9 C8 114.18(15) . . ?
C10 C9 H9 122.9 . . ?
C8 C9 H9 122.9 . . ?
C9 C10 C11 129.91(16) . . ?
C9 C10 S1 109.96(13) . . ?
C11 C10 S1 120.13(13) . . ?
C10 C11 C12 114.15(15) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.27(16) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14' C13 C12 126.7(11) . . ?
C12 C13 C14 110.4(4) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14' C13 H13C 105.6 . . ?
C12 C13 H13C 105.6 . . ?
C14' C13 H13D 105.6 . . ?
C12 C13 H13D 105.6 . . ?
H13C C13 H13D 106.1 . . ?
C15 C14 C13 112.6(5) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 113.2(7) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' C15' 121.5(12) . . ?
C13 C14' H14C 106.9 . . ?
C15' C14' H14C 106.9 . . ?
C13 C14' H14D 106.9 . . ?
C15' C14' H14D 106.9 . . ?
H14C C14' H14D 106.7 . . ?
C14' C15' C16' 115.8(14) . . ?
C14' C15' H15C 108.3 . . ?
C16' C15' H15C 108.3 . . ?
C14' C15' H15D 108.3 . . ?
C16' C15' H15D 108.3 . . ?
H15C C15' H15D 107.4 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18 C17 C2 126.12(15) . . ?
C18 C17 S2 109.36(12) . . ?
C2 C17 S2 124.48(12) . . ?
C17 C18 C19 114.09(15) . . ?
C17 C18 H18 123.0 . . ?
C19 C18 H18 123.0 . . ?
C20 C19 C18 112.77(14) . . ?
C20 C19 H19 123.6 . . ?
C18 C19 H19 123.6 . . ?
C19 C20 C21 129.63(15) . . ?
C19 C20 S2 111.08(13) . . ?
C21 C20 S2 119.29(12) . . ?
C20 C21 C22 115.41(14) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 110.92(14) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 115.15(15) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 112.29(16) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 114.07(19) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 122.42(14) . . ?
N1 C27 C29 118.80(14) . . ?
C28 C27 C29 118.77(14) . . ?
N2 C28 C27 121.49(15) . . ?
N2 C28 C30 119.66(14) . . ?
C27 C28 C30 118.83(14) . . ?
O1 C29 N3 122.34(14) . . ?
O1 C29 C27 123.90(15) . . ?
N3 C29 C27 113.75(14) . . ?
N4 C30 O2 120.45(15) . . ?
N4 C30 C28 122.52(15) . . ?
O2 C30 C28 117.03(14) . . ?
O3 C31 N5 124.0(2) . . ?
O3 C31 H31A 118.0 . . ?
N5 C31 H31A 118.0 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C31' O3 124.8(5) . . ?
N5 C31' H31B 117.6 . . ?
O3 C31' H31B 117.6 . . ?
N5 C32' H32D 109.5 . . ?
N5 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
N5 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
N5 C33' H33D 109.5 . . ?
N5 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
N5 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?

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
_geom_hbond_publ_flag
O2 H2 O3 0.76(3) 1.85(3) 2.6085(19) 173(3) . yes
N3 H3 O1 0.86(2) 1.99(2) 2.8314(19) 167(2) 4_646 yes
C8 H8 N1 0.95 2.36 2.900(2) 115.9 . yes
C11 H11A S1 0.99 2.90 3.862(2) 164.2 1_565 yes
C31^a H31A^a N4 0.95 2.42 3.150(3) 133.9 . yes
C32'^b H32F^b O1 0.98 3.02 3.475(7) 109.4 4_636 yes
C33'^b H33F^b N4 0.98 3.06 3.613(7) 117.1 . yes
C33'^b H33E^b O1 0.98 2.92 3.410(6) 111.7 4_636 yes

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.088





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