# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_AZO
_database_code_depnum_ccdc_archive 'CCDC 2233751'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2024-01-30 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         'C12 H10 N3 O3 S, C16 H19 N2'

_chemical_formula_sum            'C28 H29 N5 O3 S'
_chemical_formula_weight         515.62

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                   12.3295(9)
_cell_length_b                   7.5517(5)
_cell_length_c                   27.4700(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.665(2)
_cell_angle_gamma                90
_cell_volume                     2513.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)

_cell_measurement_reflns_used    9160
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.12
_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62873
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5127
_reflns_number_gt                3794
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
 SO3 group is disordered over two positions with an occupancy ratio of
 48:52. The positions of disordered atoms were located from difference
 electron density peaks and refined using appropriate restraints.
 Distance between the disordered oxygen and Sulphur were restrained to 
 equal with an effective standard deviation of 0.02 Å. Anisotropic
 displacement parameters (Uij components) of atoms in the disordered
 groups were restrained to be equal with an effective standard 
 deviation of 0.02 Å2


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.5460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     373
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.174
_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 0.05123(18) 0.1678(3) 0.80379(7) 0.0454(5) Uani 1 1 d . U . . .
C2 C -0.04982(18) 0.1037(3) 0.81056(8) 0.0496(5) Uani 1 1 d . . . . .
H2 H -0.099727 0.061562 0.783450 0.059 Uiso 1 1 calc R U . . .
C3 C -0.07772(19) 0.1012(3) 0.85650(8) 0.0511(5) Uani 1 1 d . . . . .
H3 H -0.145997 0.056490 0.860232 0.061 Uiso 1 1 calc R U . . .
C4 C -0.00527(19) 0.1645(3) 0.89765(8) 0.0480(5) Uani 1 1 d . . . . .
C5 C 0.0959(2) 0.2349(3) 0.89077(8) 0.0523(6) Uani 1 1 d . . . . .
H5 H 0.144496 0.281544 0.917647 0.063 Uiso 1 1 calc R U . . .
C6 C 0.12396(19) 0.2356(3) 0.84455(8) 0.0508(5) Uani 1 1 d . . . . .
H6 H 0.191725 0.281345 0.840465 0.061 Uiso 1 1 calc R U . . .
C7 C 0.18382(18) 0.1864(3) 0.70000(7) 0.0443(5) Uani 1 1 d . U . . .
C8 C 0.27796(18) 0.2702(3) 0.69183(8) 0.0477(5) Uani 1 1 d . . . . .
H8 H 0.326979 0.318088 0.718378 0.057 Uiso 1 1 calc R U . . .
C9 C 0.30008(18) 0.2836(3) 0.64472(8) 0.0484(5) Uani 1 1 d . . . . .
H9 H 0.363351 0.341931 0.639457 0.058 Uiso 1 1 calc R U . . .
C10 C 0.22831(18) 0.2106(3) 0.60513(7) 0.0428(5) Uani 1 1 d . . . . .
C11 C 0.13715(18) 0.1160(3) 0.61336(7) 0.0467(5) Uani 1 1 d . . . . .
H11 H 0.091492 0.060157 0.587102 0.056 Uiso 1 1 calc R U . . .
C12 C 0.11387(17) 0.1047(3) 0.66098(8) 0.0472(5) Uani 1 1 d . . . . .
H12 H 0.052092 0.042967 0.666612 0.057 Uiso 1 1 calc R U . . .
N1 N 0.07125(15) 0.1564(2) 0.75438(6) 0.0512(4) Uani 1 1 d . U . . .
N2 N 0.16659(15) 0.1940(2) 0.75068(6) 0.0506(4) Uani 1 1 d . U . . .
N3 N -0.0323(3) 0.1600(4) 0.94369(9) 0.0709(7) Uani 1 1 d . . . . .
O1 O 0.1875(7) 0.3899(10) 0.5247(3) 0.103(3) Uani 0.488(6) 1 d D U P A 1
O2 O 0.3761(4) 0.3091(10) 0.55229(15) 0.109(2) Uani 0.488(6) 1 d D U P A 1
O3 O 0.2450(6) 0.0915(5) 0.51963(15) 0.084(2) Uani 0.488(6) 1 d D U P A 1
O1' O 0.2403(6) 0.4292(7) 0.5375(2) 0.0763(19) Uani 0.512(6) 1 d D U P A 2
O2' O 0.3338(5) 0.1517(8) 0.53491(19) 0.108(3) Uani 0.512(6) 1 d D U P A 2
O3' O 0.1397(5) 0.1667(6) 0.51212(12) 0.094(2) Uani 0.512(6) 1 d D U P A 2
S1 S 0.25070(7) 0.24829(8) 0.54393(2) 0.0646(2) Uani 1 1 d D U . . .
H3B H -0.091(3) 0.102(4) 0.9475(11) 0.089(10) Uiso 1 1 d . . . . .
H3A H 0.018(2) 0.186(4) 0.9657(11) 0.070(10) Uiso 1 1 d . . . . .
C13 C 0.8559(2) 0.2653(3) 0.04163(9) 0.0613(6) Uani 1 1 d . . . . .
H13A H 0.932632 0.239095 0.052960 0.092 Uiso 1 1 calc R U . . .
H13B H 0.849068 0.368391 0.020822 0.092 Uiso 1 1 calc R U . . .
H13C H 0.820698 0.166562 0.023129 0.092 Uiso 1 1 calc R U . . .
C14 C 0.70950(18) 0.3955(3) 0.07942(8) 0.0481(5) Uani 1 1 d . . . . .
H14 H 0.681911 0.448796 0.049139 0.058 Uiso 1 1 calc R U . . .
C15 C 0.65507(18) 0.4161(3) 0.11783(7) 0.0489(5) Uani 1 1 d . . . . .
H15 H 0.590294 0.482142 0.113138 0.059 Uiso 1 1 calc R U . . .
C16 C 0.69414(17) 0.3405(3) 0.16415(7) 0.0432(5) Uani 1 1 d . . . . .
C17 C 0.79404(18) 0.2478(3) 0.16860(8) 0.0481(5) Uani 1 1 d . . . . .
H17 H 0.825813 0.199138 0.199006 0.058 Uiso 1 1 calc R U . . .
C18 C 0.84505(18) 0.2280(3) 0.12916(8) 0.0488(5) Uani 1 1 d . . . . .
H18 H 0.910550 0.164093 0.132918 0.059 Uiso 1 1 calc R U . . .
C19 C 0.63289(18) 0.3598(3) 0.20392(7) 0.0479(5) Uani 1 1 d . . . . .
H19 H 0.571649 0.434061 0.198737 0.057 Uiso 1 1 calc R U . . .
C20 C 0.65863(18) 0.2778(3) 0.24767(7) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.720425 0.204894 0.251448 0.055 Uiso 1 1 calc R U . . .
C21 C 0.60435(17) 0.2860(3) 0.28989(7) 0.0412(5) Uani 1 1 d . . . . .
C22 C 0.65238(18) 0.1989(3) 0.33312(8) 0.0483(5) Uani 1 1 d . . . . .
H22 H 0.716100 0.133069 0.333061 0.058 Uiso 1 1 calc R U . . .
C23 C 0.61006(18) 0.2058(3) 0.37581(8) 0.0476(5) Uani 1 1 d . . . . .
H23 H 0.645572 0.146064 0.403878 0.057 Uiso 1 1 calc R U . . .
C24 C 0.51366(16) 0.3021(2) 0.37752(7) 0.0382(4) Uani 1 1 d . . . . .
C25 C 0.46251(17) 0.3868(3) 0.33358(7) 0.0454(5) Uani 1 1 d . . . . .
H25 H 0.397217 0.448921 0.333128 0.054 Uiso 1 1 calc R U . . .
C26 C 0.50710(17) 0.3793(3) 0.29138(7) 0.0453(5) Uani 1 1 d . . . . .
H26 H 0.471727 0.437918 0.263076 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5340(2) 0.2392(3) 0.46580(8) 0.0595(6) Uani 1 1 d . . . . .
H27A H 0.551717 0.117218 0.461276 0.089 Uiso 1 1 calc R U . . .
H27B H 0.491353 0.248348 0.491595 0.089 Uiso 1 1 calc R U . . .
H27C H 0.600917 0.306105 0.474825 0.089 Uiso 1 1 calc R U . . .
C28 C 0.3883(2) 0.4401(4) 0.42538(9) 0.0653(7) Uani 1 1 d . . . . .
H28A H 0.419750 0.556232 0.424964 0.098 Uiso 1 1 calc R U . . .
H28B H 0.364017 0.421974 0.456255 0.098 Uiso 1 1 calc R U . . .
H28C H 0.326555 0.429248 0.398556 0.098 Uiso 1 1 calc R U . . .
N4 N 0.47049(14) 0.3087(2) 0.41991(6) 0.0452(4) Uani 1 1 d . . . . .
N5 N 0.80272(14) 0.2991(2) 0.08463(6) 0.0442(4) Uani 1 1 d . . . . .


_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 1.381(3) . ?
C1 C6 1.396(3) . ?
C1 N1 1.426(3) . ?
C2 C3 1.368(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 N3 1.367(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C7 C12 1.390(3) . ?
C7 N2 1.448(2) . ?
C8 C9 1.375(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(3) . ?
C10 S1 1.7764(19) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N1 N2 1.232(2) . ?
N3 H3B 0.87(3) . ?
N3 H3A 0.81(3) . ?
O1 S1 1.370(6) . ?
O2 S1 1.588(4) . ?
O3 S1 1.355(4) . ?
O1' S1 1.381(5) . ?
O2' S1 1.319(4) . ?
O3' S1 1.604(4) . ?
C13 N5 1.476(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N5 1.346(3) . ?
C14 C15 1.360(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(3) . ?
C16 C19 1.446(3) . ?
C17 C18 1.358(3) . ?
C17 H17 0.9300 . ?
C18 N5 1.349(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.337(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.444(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.370(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9300 . ?
C24 N4 1.368(2) . ?
C24 C25 1.408(3) . ?
C25 C26 1.373(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.453(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N4 1.446(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C2 C1 C6 118.82(19) . . ?
C2 C1 N1 115.23(19) . . ?
C6 C1 N1 125.95(19) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N3 C4 C3 120.9(2) . . ?
N3 C4 C5 120.7(2) . . ?
C3 C4 C5 118.38(19) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 120.00(18) . . ?
C8 C7 N2 114.62(19) . . ?
C12 C7 N2 125.37(19) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.85(18) . . ?
C9 C10 S1 119.41(16) . . ?
C11 C10 S1 120.67(16) . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N2 N1 C1 113.59(19) . . ?
N1 N2 C7 112.46(18) . . ?
C4 N3 H3B 118(2) . . ?
C4 N3 H3A 114(2) . . ?
H3B N3 H3A 125(3) . . ?
O3 S1 O1 121.2(4) . . ?
O2' S1 O1' 125.5(4) . . ?
O3 S1 O2 106.5(3) . . ?
O1 S1 O2 107.4(4) . . ?
O2' S1 O3' 107.4(4) . . ?
O1' S1 O3' 105.1(3) . . ?
O2' S1 C10 110.58(19) . . ?
O3 S1 C10 108.9(2) . . ?
O1 S1 C10 108.3(3) . . ?
O1' S1 C10 104.6(3) . . ?
O2 S1 C10 103.13(17) . . ?
O3' S1 C10 100.81(16) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 120.91(19) . . ?
N5 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 115.65(18) . . ?
C15 C16 C19 120.45(19) . . ?
C17 C16 C19 123.90(19) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N5 C18 C17 121.4(2) . . ?
N5 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C16 124.2(2) . . ?
C20 C19 H19 117.9 . . ?
C16 C19 H19 117.9 . . ?
C19 C20 C21 129.3(2) . . ?
C19 C20 H20 115.3 . . ?
C21 C20 H20 115.3 . . ?
C22 C21 C26 116.45(18) . . ?
C22 C21 C20 118.59(19) . . ?
C26 C21 C20 124.94(18) . . ?
C23 C22 C21 122.94(19) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 120.55(19) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N4 C24 C23 120.89(18) . . ?
N4 C24 C25 122.03(18) . . ?
C23 C24 C25 117.06(18) . . ?
C26 C25 C24 121.31(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 121.66(19) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 N4 C28 120.26(17) . . ?
C24 N4 C27 119.54(17) . . ?
C28 N4 C27 115.68(17) . . ?
C14 N5 C18 119.42(18) . . ?
C14 N5 C13 120.39(18) . . ?
C18 N5 C13 120.15(19) . . ?

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 -1.9(3) . . . . ?
N1 C1 C2 C3 177.6(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 N3 -179.1(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
N3 C4 C5 C6 178.5(2) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
N1 C1 C6 C5 -178.2(2) . . . . ?
C12 C7 C8 C9 4.1(3) . . . . ?
N2 C7 C8 C9 -175.36(19) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 -3.3(3) . . . . ?
C8 C9 C10 S1 173.69(16) . . . . ?
C9 C10 C11 C12 4.3(3) . . . . ?
S1 C10 C11 C12 -172.70(15) . . . . ?
C8 C7 C12 C11 -3.1(3) . . . . ?
N2 C7 C12 C11 176.30(19) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C2 C1 N1 N2 -171.56(19) . . . . ?
C6 C1 N1 N2 8.0(3) . . . . ?
C1 N1 N2 C7 -178.31(17) . . . . ?
C8 C7 N2 N1 163.83(19) . . . . ?
C12 C7 N2 N1 -15.6(3) . . . . ?
C9 C10 S1 O2' 75.0(4) . . . . ?
C11 C10 S1 O2' -108.0(4) . . . . ?
C9 C10 S1 O3 131.4(3) . . . . ?
C11 C10 S1 O3 -51.7(4) . . . . ?
C9 C10 S1 O1 -95.1(4) . . . . ?
C11 C10 S1 O1 81.9(4) . . . . ?
C9 C10 S1 O1' -62.6(3) . . . . ?
C11 C10 S1 O1' 114.4(3) . . . . ?
C9 C10 S1 O2 18.5(3) . . . . ?
C11 C10 S1 O2 -164.5(3) . . . . ?
C9 C10 S1 O3' -171.6(3) . . . . ?
C11 C10 S1 O3' 5.4(3) . . . . ?
N5 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 1.9(3) . . . . ?
C14 C15 C16 C19 -178.1(2) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C19 C16 C17 C18 177.1(2) . . . . ?
C16 C17 C18 N5 1.2(3) . . . . ?
C15 C16 C19 C20 173.2(2) . . . . ?
C17 C16 C19 C20 -6.7(3) . . . . ?
C16 C19 C20 C21 -179.9(2) . . . . ?
C19 C20 C21 C22 -174.8(2) . . . . ?
C19 C20 C21 C26 3.6(4) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C20 C21 C22 C23 176.8(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 N4 179.6(2) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
N4 C24 C25 C26 179.80(19) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C20 C21 C26 C25 -177.4(2) . . . . ?
C23 C24 N4 C28 165.0(2) . . . . ?
C25 C24 N4 C28 -16.8(3) . . . . ?
C23 C24 N4 C27 9.9(3) . . . . ?
C25 C24 N4 C27 -171.9(2) . . . . ?
C15 C14 N5 C18 -2.7(3) . . . . ?
C15 C14 N5 C13 174.9(2) . . . . ?
C17 C18 N5 C14 1.7(3) . . . . ?
C17 C18 N5 C13 -175.9(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
C5 H5 O3'^b 0.93 2.64 3.360(4) 135.2 4_566 yes
N3 H3B O1^a 0.87(3) 2.21(3) 3.032(7) 157(3) 2_546 yes
N3 H3B O1'^b 0.87(3) 2.36(3) 3.220(8) 176(3) 2_546 yes
N3 H3A O1^a 0.81(3) 2.46(3) 3.195(9) 151(3) 4_566 yes
N3 H3A O3'^b 0.81(3) 2.10(3) 2.876(6) 162(3) 4_566 yes
C13 H13B O3^a 0.96 2.22 3.110(5) 153.2 2_655 yes
C13 H13B O3'^b 0.96 2.44 3.376(5) 164.6 2_655 yes
C13 H13C O1^a 0.96 2.46 3.359(7) 155.9 2_645 yes
C13 H13C O1'^b 0.96 2.47 3.409(6) 166.7 2_645 yes
C14 H14 O3^a 0.93 2.48 3.237(4) 138.0 2_655 yes
C15 H15 N4 0.93 2.69 3.416(3) 135.9 2_655 yes
C27 H27A O2'^b 0.96 2.46 3.373(5) 158.0 3_656 yes
C27 H27B O2^a 0.96 2.43 3.380(5) 172.5 . yes
C27 H27B O2'^b 0.96 2.56 3.445(5) 152.6 . yes

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.039



