# 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. 
# 
#######################################################################

data_AAG638
_database_code_depnum_ccdc_archive 'CCDC 2335128'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 N6 O5 S'
_chemical_formula_sum            'C23 H20 N6 O5 S'
_chemical_formula_weight         492.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2165(18)
_cell_length_b                   12.287(3)
_cell_length_c                   13.0501(14)
_cell_angle_alpha                72.090(13)
_cell_angle_beta                 80.149(14)
_cell_angle_gamma                83.652(19)
_cell_volume                     1082.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2543
_cell_measurement_theta_min      3.1080
_cell_measurement_theta_max      58.4462

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1822
_exptl_crystal_size_mid          0.1456
_exptl_crystal_size_min          0.1125
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5941
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4595
_reflns_number_gt                2543
_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-2018/1 (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)+(0.1915P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.3337
_refine_ls_wR_factor_gt          0.2595
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.79072(18) 0.86152(10) 0.83486(8) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.7688(6) 0.8694(3) 0.7239(2) 0.0382(9) Uani 1 1 d . . . . .
O2 O 0.7641(5) 0.7466(3) 0.9088(2) 0.0343(9) Uani 1 1 d . . . . .
O4 O 0.5271(6) 0.6158(3) 0.8532(2) 0.0384(9) Uani 1 1 d G . . . .
H4B H 0.580190 0.656585 0.880433 0.058 Uiso 1 1 d G U . . .
H4A H 0.559319 0.635493 0.784601 0.058 Uiso 1 1 d G U . . .
O1 O 0.9645(5) 0.9068(3) 0.8417(3) 0.0372(9) Uani 1 1 d . . . . .
O5 O 1.1083(6) 0.2011(3) 0.4783(3) 0.0447(10) Uani 1 1 d G . . . .
H5A H 1.133010 0.178581 0.421779 0.067 Uiso 1 1 d G U . . .
H5B H 1.031335 0.259651 0.466793 0.067 Uiso 1 1 d G U . . .
N4 N 0.4265(6) 0.7485(4) 0.6654(3) 0.0288(9) Uani 1 1 d . . . . .
N3 N 0.6475(6) 0.6233(3) 0.4544(3) 0.0290(9) Uani 1 1 d . . . . .
N1 N 0.6229(6) 0.5574(3) 0.6483(3) 0.0284(9) Uani 1 1 d . . . . .
N2 N 0.7922(6) 0.4424(3) 0.5433(3) 0.0282(9) Uani 1 1 d . . . . .
N6 N 0.9223(6) 0.4096(4) 0.3468(3) 0.0317(10) Uani 1 1 d . . . . .
N5 N 0.7015(6) 0.3992(4) 0.8334(3) 0.0314(10) Uani 1 1 d . . . . .
H5N H 0.650115 0.466008 0.832530 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5738(7) 0.9615(4) 0.9863(3) 0.0258(10) Uani 1 1 d . . . . .
C1 C 0.5916(7) 0.6337(4) 0.5542(3) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.4716(7) 0.7378(4) 0.5637(3) 0.0274(10) Uani 1 1 d . . . . .
C3 C 0.7513(7) 0.5260(4) 0.4540(3) 0.0280(11) Uani 1 1 d . . . . .
C19 C 0.6028(7) 0.9519(4) 0.8784(3) 0.0262(10) Uani 1 1 d . . . . .
C9 C 0.8151(7) 0.5068(4) 0.3462(3) 0.0285(11) Uani 1 1 d . . . . .
C2 C 0.7260(7) 0.4622(4) 0.6379(3) 0.0289(11) Uani 1 1 d . . . . .
C14 C 0.7571(7) 0.3722(4) 0.7406(3) 0.0293(11) Uani 1 1 d . . . . .
C22 C 0.6906(7) 0.8979(4) 1.0660(4) 0.0317(11) Uani 1 1 d . . . . .
H22 H 0.787967 0.847590 1.048331 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9740(8) 0.3896(4) 0.2506(4) 0.0344(12) Uani 1 1 d . . . . .
H13 H 1.049284 0.323477 0.248829 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6592(7) 0.9112(4) 1.1674(3) 0.0309(11) Uani 1 1 d . . . . .
H23 H 0.735863 0.869903 1.218479 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8614(7) 0.1830(4) 0.8373(4) 0.0330(12) Uani 1 1 d . . . . .
H16 H 0.912587 0.109854 0.838551 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7609(7) 0.5843(4) 0.2515(4) 0.0313(11) Uani 1 1 d . . . . .
H10 H 0.689643 0.651463 0.254382 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8389(7) 0.2647(4) 0.7392(4) 0.0319(11) Uani 1 1 d . . . . .
H15 H 0.877661 0.247999 0.673650 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4056(7) 0.8182(4) 0.4768(4) 0.0341(12) Uani 1 1 d . . . . .
H5 H 0.438170 0.811135 0.407000 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2890(7) 0.9108(5) 0.4949(4) 0.0368(12) Uani 1 1 d . . . . .
H6 H 0.242388 0.966315 0.437174 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8073(7) 0.2109(4) 0.9333(4) 0.0335(12) Uani 1 1 d . . . . .
H17 H 0.823912 0.158050 1.000017 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8141(8) 0.5605(5) 0.1536(4) 0.0373(13) Uani 1 1 d . . . . .
H11 H 0.777814 0.610171 0.089570 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4883(7) 1.0132(4) 0.8038(3) 0.0296(11) Uani 1 1 d . . . . .
H2- H 0.507776 1.004920 0.734175 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2436(8) 0.9191(5) 0.5993(4) 0.0368(12) Uani 1 1 d . . . . .
H7 H 0.166072 0.980387 0.612797 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3142(7) 0.8358(4) 0.6837(4) 0.0326(11) Uani 1 1 d . . . . .
H8 H 0.282805 0.840898 0.754309 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9231(8) 0.4606(5) 0.1535(4) 0.0376(13) Uani 1 1 d . . . . .
H12 H 0.961406 0.441450 0.089119 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7271(8) 0.3207(5) 0.9270(4) 0.0368(13) Uani 1 1 d . . . . .
H18 H 0.689602 0.340049 0.991330 0.044 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 O1 1.454(4) . ?
S1 O3 1.456(3) . ?
S1 O2 1.457(3) . ?
S1 C19 1.785(5) . ?
O4 H4B 0.8498 . ?
O4 H4A 0.8500 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8499 . ?
N4 C8 1.328(6) . ?
N4 C4 1.354(6) . ?
N3 C1 1.336(6) . ?
N3 C3 1.340(6) . ?
N1 C1 1.334(5) . ?
N1 C2 1.347(6) . ?
N2 C2 1.330(6) . ?
N2 C3 1.347(5) . ?
N6 C13 1.337(6) . ?
N6 C9 1.348(6) . ?
N5 C18 1.331(6) . ?
N5 C14 1.337(6) . ?
N5 H5N 0.8600 . ?
C21 C21 1.418(9) 2_677 ?
C21 C19 1.427(6) . ?
C21 C22 1.435(6) . ?
C1 C4 1.489(7) . ?
C4 C5 1.371(6) . ?
C3 C9 1.485(6) . ?
C19 C20 1.373(6) . ?
C9 C10 1.395(6) . ?
C2 C14 1.485(6) . ?
C14 C15 1.390(7) . ?
C22 C23 1.361(6) . ?
C22 H22 0.9300 . ?
C13 C12 1.382(6) . ?
C13 H13 0.9300 . ?
C23 C20 1.413(7) 2_677 ?
C23 H23 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C15 1.385(6) . ?
C16 H16 0.9300 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(7) . ?
C6 H6 0.9300 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9300 . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C20 H2- 0.9300 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 113.0(2) . . ?
O1 S1 O2 112.7(2) . . ?
O3 S1 O2 112.2(2) . . ?
O1 S1 C19 106.4(2) . . ?
O3 S1 C19 105.4(2) . . ?
O2 S1 C19 106.3(2) . . ?
H4B O4 H4A 109.5 . . ?
H5A O5 H5B 109.5 . . ?
C8 N4 C4 120.8(4) . . ?
C1 N3 C3 113.4(4) . . ?
C1 N1 C2 114.3(4) . . ?
C2 N2 C3 115.6(4) . . ?
C13 N6 C9 116.3(4) . . ?
C18 N5 C14 118.7(5) . . ?
C18 N5 H5N 120.7 . . ?
C14 N5 H5N 120.7 . . ?
C21 C21 C19 118.2(5) 2_677 . ?
C21 C21 C22 119.6(5) 2_677 . ?
C19 C21 C22 122.2(4) . . ?
N1 C1 N3 127.0(5) . . ?
N1 C1 C4 115.4(4) . . ?
N3 C1 C4 117.6(4) . . ?
N4 C4 C5 120.8(5) . . ?
N4 C4 C1 115.8(4) . . ?
C5 C4 C1 123.4(4) . . ?
N3 C3 N2 125.2(4) . . ?
N3 C3 C9 116.6(4) . . ?
N2 C3 C9 118.0(4) . . ?
C20 C19 C21 121.1(5) . . ?
C20 C19 S1 117.5(4) . . ?
C21 C19 S1 121.4(3) . . ?
N6 C9 C10 123.0(4) . . ?
N6 C9 C3 116.0(4) . . ?
C10 C9 C3 121.0(5) . . ?
N2 C2 N1 124.4(4) . . ?
N2 C2 C14 119.2(4) . . ?
N1 C2 C14 116.3(4) . . ?
N5 C14 C15 122.1(4) . . ?
N5 C14 C2 117.0(4) . . ?
C15 C14 C2 120.8(4) . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N6 C13 C12 124.3(5) . . ?
N6 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C22 C23 C20 121.0(4) . 2_677 ?
C22 C23 H23 119.5 . . ?
C20 C23 H23 119.5 2_677 . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C16 C17 C18 117.9(4) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C19 C20 C23 120.0(4) . 2_677 ?
C19 C20 H2- 120.0 . . ?
C23 C20 H2- 120.0 2_677 . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N4 C8 C7 120.9(4) . . ?
N4 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N5 C18 C17 123.1(5) . . ?
N5 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

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
C2 N1 C1 N3 1.6(7) . . . . ?
C2 N1 C1 C4 177.7(4) . . . . ?
C3 N3 C1 N1 -2.6(7) . . . . ?
C3 N3 C1 C4 -178.7(4) . . . . ?
C8 N4 C4 C5 1.3(7) . . . . ?
C8 N4 C4 C1 -177.4(4) . . . . ?
N1 C1 C4 N4 7.0(6) . . . . ?
N3 C1 C4 N4 -176.5(4) . . . . ?
N1 C1 C4 C5 -171.7(4) . . . . ?
N3 C1 C4 C5 4.8(7) . . . . ?
C1 N3 C3 N2 2.7(7) . . . . ?
C1 N3 C3 C9 178.6(4) . . . . ?
C2 N2 C3 N3 -1.8(7) . . . . ?
C2 N2 C3 C9 -177.6(4) . . . . ?
C21 C21 C19 C20 -1.7(8) 2_677 . . . ?
C22 C21 C19 C20 179.6(5) . . . . ?
C21 C21 C19 S1 177.5(4) 2_677 . . . ?
C22 C21 C19 S1 -1.2(6) . . . . ?
O1 S1 C19 C20 116.5(4) . . . . ?
O3 S1 C19 C20 -3.8(4) . . . . ?
O2 S1 C19 C20 -123.1(4) . . . . ?
O1 S1 C19 C21 -62.7(4) . . . . ?
O3 S1 C19 C21 177.0(4) . . . . ?
O2 S1 C19 C21 57.7(4) . . . . ?
C13 N6 C9 C10 -0.8(7) . . . . ?
C13 N6 C9 C3 177.5(4) . . . . ?
N3 C3 C9 N6 178.8(4) . . . . ?
N2 C3 C9 N6 -5.0(6) . . . . ?
N3 C3 C9 C10 -2.9(7) . . . . ?
N2 C3 C9 C10 173.3(4) . . . . ?
C3 N2 C2 N1 0.6(7) . . . . ?
C3 N2 C2 C14 177.3(4) . . . . ?
C1 N1 C2 N2 -0.5(7) . . . . ?
C1 N1 C2 C14 -177.3(4) . . . . ?
C18 N5 C14 C15 0.6(7) . . . . ?
C18 N5 C14 C2 180.0(4) . . . . ?
N2 C2 C14 N5 174.8(4) . . . . ?
N1 C2 C14 N5 -8.2(6) . . . . ?
N2 C2 C14 C15 -5.8(7) . . . . ?
N1 C2 C14 C15 171.1(4) . . . . ?
C21 C21 C22 C23 0.3(8) 2_677 . . . ?
C19 C21 C22 C23 179.0(4) . . . . ?
C9 N6 C13 C12 -0.7(7) . . . . ?
C21 C22 C23 C20 0.2(7) . . . 2_677 ?
N6 C9 C10 C11 1.7(8) . . . . ?
C3 C9 C10 C11 -176.4(4) . . . . ?
C17 C16 C15 C14 -1.7(7) . . . . ?
N5 C14 C15 C16 0.6(7) . . . . ?
C2 C14 C15 C16 -178.7(4) . . . . ?
N4 C4 C5 C6 -0.8(8) . . . . ?
C1 C4 C5 C6 177.9(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C21 C19 C20 C23 1.1(7) . . . 2_677 ?
S1 C19 C20 C23 -178.1(4) . . . 2_677 ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C4 N4 C8 C7 -1.2(7) . . . . ?
C6 C7 C8 N4 0.6(8) . . . . ?
N6 C13 C12 C11 1.2(8) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C14 N5 C18 C17 -0.8(8) . . . . ?
C16 C17 C18 N5 -0.3(8) . . . . ?

_refine_diff_density_max         0.949
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.139



