# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2313917'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-07-01 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 H26 N9 O2 S'
_chemical_formula_weight         504.60

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           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                   14.83(3)
_cell_length_b                   11.46(2)
_cell_length_c                   13.39(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.44(4)
_cell_angle_gamma                90
_cell_volume                     2276(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.187
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49353
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         30.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7086
_reflns_number_gt                3959
_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)+(0.0592P)²+0.8582P] 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         7086
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
S1 S 0.08669(4) 0.38390(6) 0.21000(4) 0.04331(17) Uani 1 1 d . . . . .
O1 O 0.44109(12) 0.09690(14) 0.32034(14) 0.0597(5) Uani 1 1 d . . . . .
O2 O 0.36844(11) 0.11320(13) 0.46329(12) 0.0470(4) Uani 1 1 d . . . . .
N1 N 0.45510(12) 0.46994(16) 0.32794(14) 0.0422(5) Uani 1 1 d . . . . .
H1 H 0.477276 0.511194 0.280425 0.051 Uiso 1 1 calc R U . . .
N2 N 0.42836(13) 0.63158(16) 0.43967(15) 0.0451(5) Uani 1 1 d . . . . .
N3 N 0.38318(13) 0.63427(17) 0.52743(16) 0.0476(5) Uani 1 1 d . . . . .
N4 N 0.35075(12) 0.53359(16) 0.54985(14) 0.0421(5) Uani 1 1 d . . . . .
N5 N 0.37487(10) 0.46133(15) 0.47490(13) 0.0326(4) Uani 1 1 d . . . . .
N6 N -0.03135(10) 0.33905(15) 0.38867(12) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.34801(12) 0.33907(17) 0.46651(15) 0.0300(4) Uani 1 1 d . . . . .
H1A H 0.360584 0.299734 0.530099 0.036 Uiso 1 1 calc R U . . .
C2 C 0.40670(12) 0.28547(18) 0.38597(15) 0.0325(4) Uani 1 1 d . . . . .
C3 C 0.45383(14) 0.35011(19) 0.32071(16) 0.0377(5) Uani 1 1 d . . . . .
C4 C 0.42146(13) 0.52253(18) 0.40979(16) 0.0342(5) Uani 1 1 d . . . . .
C5 C 0.51019(19) 0.3052(2) 0.2377(2) 0.0615(7) Uani 1 1 d . . . . .
H5A H 0.536457 0.369552 0.202526 0.092 Uiso 1 1 calc R U . . .
H5B H 0.557196 0.256484 0.264489 0.092 Uiso 1 1 calc R U . . .
H5C H 0.473285 0.260411 0.192676 0.092 Uiso 1 1 calc R U . . .
C6 C 0.40859(13) 0.15805(19) 0.38339(17) 0.0364(5) Uani 1 1 d . . . . .
C7 C 0.36444(18) -0.0125(2) 0.47170(19) 0.0518(6) Uani 1 1 d . . . . .
H7A H 0.424720 -0.045279 0.470507 0.062 Uiso 1 1 calc R U . . .
H7B H 0.330093 -0.045124 0.416429 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3203(2) -0.0402(3) 0.5675(2) 0.0816(10) Uani 1 1 d . . . . .
H8A H 0.316598 -0.123336 0.575355 0.122 Uiso 1 1 calc R U . . .
H8B H 0.354914 -0.007678 0.621617 0.122 Uiso 1 1 calc R U . . .
H8C H 0.260697 -0.007524 0.567774 0.122 Uiso 1 1 calc R U . . .
C9 C 0.24822(12) 0.33257(17) 0.44486(15) 0.0284(4) Uani 1 1 d . . . . .
C10 C 0.18773(13) 0.30555(18) 0.51867(15) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.208996 0.284844 0.581739 0.039 Uiso 1 1 calc R U . . .
C11 C 0.09610(13) 0.30864(18) 0.50075(15) 0.0332(5) Uani 1 1 d . . . . .
H11 H 0.056738 0.290839 0.552279 0.040 Uiso 1 1 calc R U . . .
C12 C 0.06147(12) 0.33762(16) 0.40786(14) 0.0277(4) Uani 1 1 d . . . . .
C13 C 0.12303(12) 0.36228(17) 0.33240(14) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.21456(12) 0.36106(17) 0.35175(14) 0.0301(4) Uani 1 1 d . . . . .
H14 H 0.254363 0.379852 0.300898 0.036 Uiso 1 1 calc R U . . .
C15 C -0.01867(13) 0.44636(19) 0.23282(16) 0.0351(5) Uani 1 1 d . . . . .
C16 C -0.05527(16) 0.5205(2) 0.16234(18) 0.0466(6) Uani 1 1 d . . . . .
H16 H -0.020251 0.544979 0.108987 0.056 Uiso 1 1 calc R U . . .
C17 C -0.14265(17) 0.5586(2) 0.1697(2) 0.0525(6) Uani 1 1 d . . . . .
H17 H -0.167341 0.607579 0.121346 0.063 Uiso 1 1 calc R U . . .
C18 C -0.19277(16) 0.5233(2) 0.24951(19) 0.0492(6) Uani 1 1 d . . . . .
H18 H -0.252433 0.547429 0.254540 0.059 Uiso 1 1 calc R U . . .
C19 C -0.15654(14) 0.4533(2) 0.32194(17) 0.0411(5) Uani 1 1 d . . . . .
H19 H -0.191466 0.432388 0.376474 0.049 Uiso 1 1 calc R U . . .
C20 C -0.06847(13) 0.41260(17) 0.31573(15) 0.0311(4) Uani 1 1 d . . . . .
C21 C -0.09140(13) 0.28066(18) 0.45899(15) 0.0333(5) Uani 1 1 d . . . . .
H21A H -0.061614 0.209998 0.481680 0.040 Uiso 1 1 calc R U . . .
H21B H -0.145083 0.256968 0.422481 0.040 Uiso 1 1 calc R U . . .
C22 C -0.12116(14) 0.34744(19) 0.55014(16) 0.0364(5) Uani 1 1 d . . . . .
H22A H -0.152817 0.417694 0.529771 0.044 Uiso 1 1 calc R U . . .
H22B H -0.068847 0.370268 0.589419 0.044 Uiso 1 1 calc R U . . .
C23 C -0.18268(16) 0.2719(2) 0.61266(18) 0.0472(6) Uani 1 1 d . . . . .
H23A H -0.234868 0.250639 0.572533 0.057 Uiso 1 1 calc R U . . .
H23B H -0.150980 0.200460 0.629666 0.057 Uiso 1 1 calc R U . . .
C24 C -0.21453(19) 0.3278(2) 0.70694(19) 0.0597(7) Uani 1 1 d . . . . .
H24A H -0.252937 0.274552 0.742018 0.090 Uiso 1 1 calc R U . . .
H24B H -0.163540 0.347238 0.748272 0.090 Uiso 1 1 calc R U . . .
H24C H -0.247563 0.397498 0.691046 0.090 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 C13 1.739(4) . ?
S1 C15 1.748(4) . ?
O1 C6 1.201(3) . ?
O2 C6 1.332(3) . ?
O2 C7 1.446(4) . ?
N1 C4 1.350(3) . ?
N1 C3 1.377(4) . ?
N1 H1 0.8600 . ?
N2 C4 1.316(4) . ?
N2 N3 1.358(4) . ?
N3 N4 1.286(3) . ?
N4 N5 1.351(3) . ?
N5 C4 1.319(3) . ?
N5 C1 1.461(4) . ?
N6 C12 1.399(4) . ?
N6 C20 1.400(3) . ?
N6 C21 1.463(3) . ?
C1 C9 1.508(4) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9800 . ?
C2 C3 1.346(3) . ?
C2 C6 1.461(4) . ?
C3 C5 1.488(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C8 1.480(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.375(3) . ?
C9 C14 1.379(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(3) . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.372(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
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
C13 S1 C15 99.48(13) . . ?
C6 O2 C7 117.76(18) . . ?
C4 N1 C3 119.83(19) . . ?
C4 N1 H1 120.1 . . ?
C3 N1 H1 120.1 . . ?
C4 N2 N3 104.30(18) . . ?
N4 N3 N2 111.70(19) . . ?
N3 N4 N5 105.9(2) . . ?
C4 N5 N4 108.0(2) . . ?
C4 N5 C1 127.10(19) . . ?
N4 N5 C1 124.83(18) . . ?
C12 N6 C20 121.11(16) . . ?
C12 N6 C21 118.67(19) . . ?
C20 N6 C21 119.1(2) . . ?
N5 C1 C9 109.21(16) . . ?
N5 C1 C2 106.53(17) . . ?
C9 C1 C2 114.2(2) . . ?
N5 C1 H1A 108.9 . . ?
C9 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C3 C2 C6 121.6(2) . . ?
C3 C2 C1 122.8(2) . . ?
C6 C2 C1 115.57(18) . . ?
C2 C3 N1 120.7(2) . . ?
C2 C3 C5 126.3(2) . . ?
N1 C3 C5 112.98(19) . . ?
N2 C4 N5 110.1(2) . . ?
N2 C4 N1 130.0(2) . . ?
N5 C4 N1 119.9(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 O2 121.6(2) . . ?
O1 C6 C2 127.4(2) . . ?
O2 C6 C2 110.97(19) . . ?
O2 C7 C8 107.4(2) . . ?
O2 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.0(2) . . ?
C10 C9 C1 121.2(2) . . ?
C14 C9 C1 120.68(17) . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 121.44(18) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.3(2) . . ?
C11 C12 N6 121.77(17) . . ?
C13 C12 N6 120.9(2) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 S1 118.40(15) . . ?
C12 C13 S1 120.7(2) . . ?
C9 C14 C13 121.39(17) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C20 120.6(2) . . ?
C16 C15 S1 118.73(19) . . ?
C20 C15 S1 120.40(18) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 117.3(2) . . ?
C15 C20 N6 121.0(2) . . ?
C19 C20 N6 121.7(2) . . ?
N6 C21 C22 118.2(2) . . ?
N6 C21 H21A 107.8 . . ?
C22 C21 H21A 107.8 . . ?
N6 C21 H21B 107.8 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 C23 109.8(2) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 114.7(2) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 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
C4 N2 N3 N4 0.0(2) . . . . ?
N2 N3 N4 N5 0.0(2) . . . . ?
N3 N4 N5 C4 0.0(2) . . . . ?
N3 N4 N5 C1 -176.41(18) . . . . ?
C4 N5 C1 C9 -106.9(2) . . . . ?
N4 N5 C1 C9 68.8(3) . . . . ?
C4 N5 C1 C2 16.9(3) . . . . ?
N4 N5 C1 C2 -167.37(17) . . . . ?
N5 C1 C2 C3 -16.0(3) . . . . ?
C9 C1 C2 C3 104.7(2) . . . . ?
N5 C1 C2 C6 164.28(18) . . . . ?
C9 C1 C2 C6 -75.1(2) . . . . ?
C6 C2 C3 N1 -176.4(2) . . . . ?
C1 C2 C3 N1 3.9(3) . . . . ?
C6 C2 C3 C5 2.0(4) . . . . ?
C1 C2 C3 C5 -177.8(2) . . . . ?
C4 N1 C3 C2 10.9(3) . . . . ?
C4 N1 C3 C5 -167.7(2) . . . . ?
N3 N2 C4 N5 0.0(2) . . . . ?
N3 N2 C4 N1 -178.7(2) . . . . ?
N4 N5 C4 N2 0.0(2) . . . . ?
C1 N5 C4 N2 176.30(18) . . . . ?
N4 N5 C4 N1 178.87(18) . . . . ?
C1 N5 C4 N1 -4.8(3) . . . . ?
C3 N1 C4 N2 167.9(2) . . . . ?
C3 N1 C4 N5 -10.8(3) . . . . ?
C7 O2 C6 O1 -0.5(3) . . . . ?
C7 O2 C6 C2 179.81(19) . . . . ?
C3 C2 C6 O1 -9.1(4) . . . . ?
C1 C2 C6 O1 170.7(2) . . . . ?
C3 C2 C6 O2 170.62(19) . . . . ?
C1 C2 C6 O2 -9.6(3) . . . . ?
C6 O2 C7 C8 177.9(2) . . . . ?
N5 C1 C9 C10 -102.1(2) . . . . ?
C2 C1 C9 C10 138.7(2) . . . . ?
N5 C1 C9 C14 73.6(2) . . . . ?
C2 C1 C9 C14 -45.5(3) . . . . ?
C14 C9 C10 C11 -1.0(3) . . . . ?
C1 C9 C10 C11 174.82(19) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 N6 178.92(19) . . . . ?
C20 N6 C12 C11 151.85(19) . . . . ?
C21 N6 C12 C11 -15.9(3) . . . . ?
C20 N6 C12 C13 -30.1(3) . . . . ?
C21 N6 C12 C13 162.21(18) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
N6 C12 C13 C14 179.83(18) . . . . ?
C11 C12 C13 S1 172.91(15) . . . . ?
N6 C12 C13 S1 -5.2(3) . . . . ?
C15 S1 C13 C14 -152.92(18) . . . . ?
C15 S1 C13 C12 32.0(2) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C1 C9 C14 C13 -176.10(18) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
S1 C13 C14 C9 -173.27(15) . . . . ?
C13 S1 C15 C16 153.16(19) . . . . ?
C13 S1 C15 C20 -33.3(2) . . . . ?
C20 C15 C16 C17 -2.9(3) . . . . ?
S1 C15 C16 C17 170.70(19) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C16 C15 C20 C19 2.2(3) . . . . ?
S1 C15 C20 C19 -171.25(16) . . . . ?
C16 C15 C20 N6 -178.8(2) . . . . ?
S1 C15 C20 N6 7.7(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C18 C19 C20 N6 -178.8(2) . . . . ?
C12 N6 C20 C15 28.7(3) . . . . ?
C21 N6 C20 C15 -163.64(19) . . . . ?
C12 N6 C20 C19 -152.4(2) . . . . ?
C21 N6 C20 C19 15.3(3) . . . . ?
C12 N6 C21 C22 84.4(2) . . . . ?
C20 N6 C21 C22 -83.6(3) . . . . ?
N6 C21 C22 C23 179.93(18) . . . . ?
C21 C22 C23 C24 178.3(2) . . . . ?

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
N1 H1 O1 0.86 2.07 2.912(4) 166.6 2_655 yes
C19 H19 N4 0.93 2.60 3.369(6) 140.7 3_566 yes

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058



