# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_TEST_a
_database_code_depnum_ccdc_archive 'CCDC 2211819'
loop_
_audit_author_name
_audit_author_address
'Rajesh Gonnade'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_TEST_a              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.40 Report
RESPONSE: This is due to very poor dirraction data. The crystal did not 
diffract to the high angle.
;
_vrf_PLAT415_TEST_a              
;
PROBLEM: Short Inter D-H..H-X H4 ..H25C . 1.93 Ang.
RESPONSE: This could be because of the packing consequences.
N4-H4 is not making a short contact with the methryl group of DMSO solvent
molecule. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N7 O1, 2(C2 H6 S O)'
_chemical_formula_sum            'C26 H30 N7 O3 S2'
_chemical_formula_weight         552.69

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   22.273(7)
_cell_length_b                   15.970(5)
_cell_length_c                   15.234(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5419(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2306
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      17.13

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1602
_exptl_absorpt_correction_T_max  0.2085
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            71448
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1775
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4776
_reflns_number_gt                2498
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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       .
_refine_ls_number_reflns         4776
_refine_ls_number_parameters     402
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.3960
_refine_ls_wR_factor_gt          0.3412
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_restrained_S_all      1.300
_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
O1 O -0.0361(2) 0.3739(3) 0.1128(3) 0.0505(13) Uani 1 1 d . . . . .
N1 N -0.1886(3) 0.5730(5) 0.0508(5) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.0255(3) 0.2711(4) 0.1465(4) 0.0500(16) Uani 1 1 d . . . . .
N3 N 0.0847(3) 0.1581(4) 0.1759(5) 0.0643(19) Uani 1 1 d . . . . .
H3A H 0.0539 0.1268 0.1609 0.077 Uiso 1 1 calc R U . . .
H3B H 0.1185 0.1344 0.1926 0.077 Uiso 1 1 calc R U . . .
N4 N 0.1651(2) 0.4363(3) 0.2035(4) 0.0460(15) Uani 1 1 d . . . . .
H4 H 0.2006 0.4165 0.2185 0.055 Uiso 1 1 calc R U . . .
N5 N 0.2014(3) 0.5693(3) 0.2137(5) 0.0580(18) Uani 1 1 d . . . . .
H5A H 0.2367 0.5481 0.2272 0.070 Uiso 1 1 calc R U . . .
H5B H 0.1967 0.6239 0.2107 0.070 Uiso 1 1 calc R U . . .
N6 N 0.0958(3) 0.7126(5) 0.1699(6) 0.091(3) Uani 1 1 d . . . . .
N7 N 0.2298(3) 0.2322(4) 0.2371(5) 0.078(2) Uani 1 1 d . . . . .
C1 C -0.0084(3) 0.5220(4) 0.1244(5) 0.0422(17) Uani 1 1 d . . . . .
C2 C -0.0323(3) 0.6044(5) 0.1145(5) 0.057(2) Uani 1 1 d . . . . .
H2 H -0.0063 0.6503 0.1259 0.069 Uiso 1 1 calc R U . . .
C3 C -0.0893(3) 0.6218(5) 0.0901(6) 0.063(2) Uani 1 1 d . . . . .
C10 C -0.1101(3) 0.4727(5) 0.0801(5) 0.0465(18) Uani 1 1 d . . . . .
C11 C -0.1295(3) 0.5557(5) 0.0737(5) 0.053(2) Uani 1 1 d . . . . .
C12 C -0.0514(3) 0.4597(5) 0.1061(5) 0.0491(19) Uani 1 1 d . . . . .
C13 C 0.0203(3) 0.3526(4) 0.1379(5) 0.0433(17) Uani 1 1 d . . . . .
C14 C 0.0628(3) 0.4137(4) 0.1606(4) 0.0400(16) Uani 1 1 d . . . . .
C15 C 0.0500(3) 0.5001(4) 0.1519(4) 0.0416(17) Uani 1 1 d . . . . .
C16 C 0.0977(3) 0.5529(4) 0.1711(5) 0.0438(17) Uani 1 1 d . . . . .
C17 C 0.1555(3) 0.5190(4) 0.1980(5) 0.0442(17) Uani 1 1 d . . . . .
C18 C 0.1195(3) 0.3846(4) 0.1854(4) 0.0392(16) Uani 1 1 d . . . . .
C19 C 0.1273(3) 0.2979(4) 0.1926(5) 0.0442(17) Uani 1 1 d . . . . .
C20 C 0.0801(3) 0.2436(4) 0.1733(5) 0.0494(18) Uani 1 1 d . . . . .
C21 C 0.0941(3) 0.6409(5) 0.1698(6) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.1842(3) 0.2631(4) 0.2194(6) 0.059(2) Uani 1 1 d . . . . .
C4 C -0.1147(12) 0.7136(15) 0.1077(18) 0.065(7) Uani 0.4 1 d . U P A 1
H4A H -0.1092 0.7280 0.1704 0.079 Uiso 0.4 1 calc R U P A 1
H4B H -0.0919 0.7545 0.0722 0.079 Uiso 0.4 1 calc R U P A 1
C5 C -0.1746(8) 0.7186(12) 0.0866(14) 0.077(5) Uani 0.55 1 d . U P A 1
H5C H -0.1954 0.7290 0.1430 0.093 Uiso 0.55 1 calc R U P A 1
H5D H -0.1787 0.7709 0.0522 0.093 Uiso 0.55 1 calc R U P A 1
C6 C -0.2079(8) 0.6638(10) 0.0456(12) 0.072(5) Uani 0.7 1 d . U P A 1
H6A H -0.2096 0.6799 -0.0171 0.087 Uiso 0.7 1 calc R U P A 1
H6B H -0.2492 0.6680 0.0692 0.087 Uiso 0.7 1 calc R U P A 1
C7 C -0.2306(8) 0.5046(12) 0.0412(12) 0.065(5) Uani 0.65 1 d . U P A 1
H7A H -0.2689 0.5220 0.0687 0.078 Uiso 0.65 1 calc R U P A 1
H7B H -0.2385 0.4971 -0.0222 0.078 Uiso 0.65 1 calc R U P A 1
C8 C -0.2157(5) 0.4297(7) 0.0745(9) 0.071(3) Uani 0.8 1 d . U P A 1
H8A H -0.2379 0.3851 0.0431 0.085 Uiso 0.8 1 calc R U P A 1
H8B H -0.2271 0.4273 0.1372 0.085 Uiso 0.8 1 calc R U P A 1
C9 C -0.1522(13) 0.4153(14) 0.0659(19) 0.060(8) Uani 0.5 1 d . U P A 1
H9A H -0.1427 0.3678 0.1052 0.072 Uiso 0.5 1 calc R U P A 1
H9B H -0.1459 0.3950 0.0052 0.072 Uiso 0.5 1 calc R U P A 1
C4' C -0.1084(8) 0.7075(10) 0.0668(12) 0.069(5) Uani 0.6 1 d . U P A 2
H4'1 H -0.1020 0.7429 0.1193 0.082 Uiso 0.6 1 calc R U P A 2
H4'2 H -0.0803 0.7280 0.0212 0.082 Uiso 0.6 1 calc R U P A 2
C5' C -0.1638(11) 0.7229(15) 0.0379(19) 0.087(7) Uani 0.45 1 d . U P A 2
H5'1 H -0.1603 0.7536 -0.0183 0.104 Uiso 0.45 1 calc R U P A 2
H5'2 H -0.1833 0.7612 0.0804 0.104 Uiso 0.45 1 calc R U P A 2
C6' C -0.2100(19) 0.643(2) 0.022(3) 0.065(11) Uani 0.3 1 d . U P A 2
H6'1 H -0.2486 0.6542 0.0516 0.078 Uiso 0.3 1 calc R U P A 2
H6'2 H -0.2182 0.6372 -0.0418 0.078 Uiso 0.3 1 calc R U P A 2
C7' C -0.2279(18) 0.515(2) 0.012(2) 0.071(10) Uani 0.35 1 d . U P A 2
H7'1 H -0.2358 0.5339 -0.0494 0.085 Uiso 0.35 1 calc R U P A 2
H7'2 H -0.2665 0.5171 0.0436 0.085 Uiso 0.35 1 calc R U P A 2
C8' C -0.205(2) 0.421(3) 0.009(4) 0.077(13) Uani 0.2 1 d . U P A 2
H8'1 H -0.2396 0.3856 0.0255 0.092 Uiso 0.2 1 calc R U P A 2
H8'2 H -0.1957 0.4082 -0.0531 0.092 Uiso 0.2 1 calc R U P A 2
C9' C -0.1507(11) 0.3913(14) 0.0645(15) 0.043(5) Uani 0.5 1 d . U P A 2
H9'1 H -0.1277 0.3478 0.0326 0.052 Uiso 0.5 1 calc R U P A 2
H9'2 H -0.1643 0.3678 0.1212 0.052 Uiso 0.5 1 calc R U P A 2
S1 S 0.06023(11) 0.08180(13) 0.46215(16) 0.0717(8) Uani 1 1 d . . . . .
O2 O 0.0172(3) 0.0516(4) 0.3925(4) 0.082(2) Uani 1 1 d . . . . .
C23 C 0.0158(5) 0.1480(5) 0.5291(6) 0.082(3) Uani 1 1 d . . . . .
H23A H -0.0074 0.1862 0.4919 0.123 Uiso 1 1 calc R U . . .
H23B H 0.0419 0.1805 0.5681 0.123 Uiso 1 1 calc R U . . .
H23C H -0.0117 0.1139 0.5644 0.123 Uiso 1 1 calc R U . . .
C24 C 0.1051(4) 0.1607(6) 0.4140(7) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.1306 0.1359 0.3685 0.125 Uiso 1 1 calc R U . . .
H24B H 0.1303 0.1865 0.4592 0.125 Uiso 1 1 calc R U . . .
H24C H 0.0791 0.2034 0.3876 0.125 Uiso 1 1 calc R U . . .
S2 S 0.15571(11) -0.06180(15) 0.25929(19) 0.0826(10) Uani 1 1 d . . . . .
O3 O 0.1729(2) 0.0294(3) 0.2546(4) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.1800(4) -0.1041(6) 0.1614(8) 0.102(4) Uani 1 1 d . . . . .
H25A H 0.1639 -0.0713 0.1125 0.153 Uiso 1 1 calc R U . . .
H25B H 0.1661 -0.1621 0.1567 0.153 Uiso 1 1 calc R U . . .
H25C H 0.2240 -0.1029 0.1594 0.153 Uiso 1 1 calc R U . . .
C26 C 0.0781(4) -0.0646(6) 0.2409(6) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.0645 -0.1229 0.2391 0.112 Uiso 1 1 calc R U . . .
H26B H 0.0690 -0.0374 0.1848 0.112 Uiso 1 1 calc R U . . .
H26C H 0.0574 -0.0350 0.2884 0.112 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
O1 C13 1.357(8) . ?
O1 C12 1.415(9) . ?
N1 C6' 1.29(4) . ?
N1 C11 1.389(9) . ?
N1 C7' 1.40(4) . ?
N1 C7 1.445(19) . ?
N1 C6 1.515(17) . ?
N2 C13 1.314(8) . ?
N2 C20 1.355(9) . ?
N3 C20 1.371(8) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C18 1.338(8) . ?
N4 C17 1.341(8) . ?
N4 H4 0.8800 . ?
N5 C17 1.322(8) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C21 1.146(9) . ?
N7 C22 1.160(9) . ?
C1 C12 1.410(10) . ?
C1 C15 1.410(9) . ?
C1 C2 1.429(10) . ?
C2 C3 1.352(10) . ?
C2 H2 0.9500 . ?
C3 C11 1.406(11) . ?
C3 C4' 1.477(18) . ?
C3 C4 1.59(3) . ?
C10 C9 1.33(3) . ?
C10 C12 1.381(10) . ?
C10 C11 1.398(10) . ?
C10 C9' 1.60(2) . ?
C13 C14 1.402(9) . ?
C14 C18 1.397(9) . ?
C14 C15 1.414(9) . ?
C15 C16 1.387(9) . ?
C16 C21 1.408(10) . ?
C16 C17 1.455(9) . ?
C18 C19 1.400(9) . ?
C19 C20 1.393(9) . ?
C19 C22 1.443(9) . ?
C4 C5 1.37(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.30(2) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.342(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.44(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4' C5' 1.33(3) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' C6' 1.66(4) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C7' C8' 1.59(6) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8' C9' 1.55(5) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
S1 O2 1.509(6) . ?
S1 C24 1.767(9) . ?
S1 C23 1.771(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S2 O3 1.508(6) . ?
S2 C25 1.724(10) . ?
S2 C26 1.752(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C13 O1 C12 119.1(5) . . ?
C6' N1 C11 127.5(19) . . ?
C6' N1 C7' 101(2) . . ?
C11 N1 C7' 124.6(17) . . ?
C11 N1 C7 119.3(9) . . ?
C11 N1 C6 118.2(9) . . ?
C7 N1 C6 122.3(11) . . ?
C13 N2 C20 115.4(6) . . ?
C20 N3 H3A 120.0 . . ?
C20 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C18 N4 C17 118.2(6) . . ?
C18 N4 H4 120.9 . . ?
C17 N4 H4 120.9 . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C12 C1 C15 120.7(6) . . ?
C12 C1 C2 112.1(6) . . ?
C15 C1 C2 127.1(7) . . ?
C3 C2 C1 124.6(7) . . ?
C3 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C2 C3 C11 119.5(7) . . ?
C2 C3 C4' 121.7(10) . . ?
C11 C3 C4' 118.1(9) . . ?
C2 C3 C4 118.4(12) . . ?
C11 C3 C4 119.6(11) . . ?
C9 C10 C12 127.7(12) . . ?
C9 C10 C11 115.0(12) . . ?
C12 C10 C11 117.1(7) . . ?
C12 C10 C9' 117.1(10) . . ?
C11 C10 C9' 125.8(10) . . ?
N1 C11 C10 120.0(7) . . ?
N1 C11 C3 119.9(7) . . ?
C10 C11 C3 120.2(6) . . ?
C10 C12 C1 126.4(7) . . ?
C10 C12 O1 113.2(6) . . ?
C1 C12 O1 120.4(6) . . ?
N2 C13 O1 111.0(6) . . ?
N2 C13 C14 127.3(6) . . ?
O1 C13 C14 121.4(6) . . ?
C18 C14 C13 116.4(6) . . ?
C18 C14 C15 122.2(6) . . ?
C13 C14 C15 121.2(6) . . ?
C16 C15 C1 128.1(6) . . ?
C16 C15 C14 114.7(6) . . ?
C1 C15 C14 117.1(6) . . ?
C15 C16 C21 124.1(6) . . ?
C15 C16 C17 120.7(6) . . ?
C21 C16 C17 115.2(6) . . ?
N5 C17 N4 117.6(6) . . ?
N5 C17 C16 120.6(6) . . ?
N4 C17 C16 121.7(6) . . ?
N4 C18 C14 122.5(6) . . ?
N4 C18 C19 120.0(6) . . ?
C14 C18 C19 117.5(6) . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 C22 118.9(6) . . ?
C18 C19 C22 120.8(6) . . ?
N2 C20 N3 113.5(6) . . ?
N2 C20 C19 122.6(6) . . ?
N3 C20 C19 123.9(7) . . ?
N6 C21 C16 174.8(8) . . ?
N7 C22 C19 176.3(9) . . ?
C5 C4 C3 111.1(18) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 128.6(19) . . ?
C6 C5 H5C 105.1 . . ?
C4 C5 H5C 105.1 . . ?
C6 C5 H5D 105.1 . . ?
C4 C5 H5D 105.1 . . ?
H5C C5 H5D 105.9 . . ?
C5 C6 N1 117.1(15) . . ?
C5 C6 H6A 108.0 . . ?
N1 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
N1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 N1 118.4(14) . . ?
C8 C7 H7A 107.7 . . ?
N1 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
N1 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 C9 110.6(15) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 124.8(19) . . ?
C10 C9 H9A 106.1 . . ?
C8 C9 H9A 106.1 . . ?
C10 C9 H9B 106.1 . . ?
C8 C9 H9B 106.1 . . ?
H9A C9 H9B 106.3 . . ?
C5' C4' C3 121.0(17) . . ?
C5' C4' H4'1 107.1 . . ?
C3 C4' H4'1 107.1 . . ?
C5' C4' H4'2 107.1 . . ?
C3 C4' H4'2 107.1 . . ?
H4'1 C4' H4'2 106.8 . . ?
C4' C5' C6' 119(2) . . ?
C4' C5' H5'1 107.6 . . ?
C6' C5' H5'1 107.6 . . ?
C4' C5' H5'2 107.6 . . ?
C6' C5' H5'2 107.6 . . ?
H5'1 C5' H5'2 107.1 . . ?
N1 C6' C5' 113(3) . . ?
N1 C6' H6'1 109.0 . . ?
C5' C6' H6'1 109.0 . . ?
N1 C6' H6'2 109.0 . . ?
C5' C6' H6'2 109.0 . . ?
H6'1 C6' H6'2 107.8 . . ?
N1 C7' C8' 116(3) . . ?
N1 C7' H7'1 108.4 . . ?
C8' C7' H7'1 108.4 . . ?
N1 C7' H7'2 108.4 . . ?
C8' C7' H7'2 108.4 . . ?
H7'1 C7' H7'2 107.4 . . ?
C9' C8' C7' 122(4) . . ?
C9' C8' H8'1 106.9 . . ?
C7' C8' H8'1 106.9 . . ?
C9' C8' H8'2 106.9 . . ?
C7' C8' H8'2 106.9 . . ?
H8'1 C8' H8'2 106.7 . . ?
C8' C9' C10 106(2) . . ?
C8' C9' H9'1 110.6 . . ?
C10 C9' H9'1 110.6 . . ?
C8' C9' H9'2 110.6 . . ?
C10 C9' H9'2 110.6 . . ?
H9'1 C9' H9'2 108.7 . . ?
O2 S1 C24 107.2(4) . . ?
O2 S1 C23 104.0(4) . . ?
C24 S1 C23 97.4(5) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 S2 C25 104.9(4) . . ?
O3 S2 C26 105.5(4) . . ?
C25 S2 C26 99.3(4) . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C12 C1 C2 C3 -0.3(11) . . . . ?
C15 C1 C2 C3 -178.1(8) . . . . ?
C1 C2 C3 C11 0.8(13) . . . . ?
C1 C2 C3 C4' -169.6(11) . . . . ?
C1 C2 C3 C4 163.0(13) . . . . ?
C6' N1 C11 C10 -162(2) . . . . ?
C7' N1 C11 C10 -17(2) . . . . ?
C7 N1 C11 C10 5.2(13) . . . . ?
C6 N1 C11 C10 179.2(10) . . . . ?
C6' N1 C11 C3 18(3) . . . . ?
C7' N1 C11 C3 163(2) . . . . ?
C7 N1 C11 C3 -174.9(11) . . . . ?
C6 N1 C11 C3 -0.9(13) . . . . ?
C9 C10 C11 N1 -2.1(17) . . . . ?
C12 C10 C11 N1 -177.8(7) . . . . ?
C9' C10 C11 N1 -0.8(15) . . . . ?
C9 C10 C11 C3 178.0(16) . . . . ?
C12 C10 C11 C3 2.3(11) . . . . ?
C9' C10 C11 C3 179.3(12) . . . . ?
C2 C3 C11 N1 178.3(8) . . . . ?
C4' C3 C11 N1 -11.0(14) . . . . ?
C4 C3 C11 N1 16.3(16) . . . . ?
C2 C3 C11 C10 -1.8(12) . . . . ?
C4' C3 C11 C10 168.9(10) . . . . ?
C4 C3 C11 C10 -163.8(13) . . . . ?
C9 C10 C12 C1 -177.1(17) . . . . ?
C11 C10 C12 C1 -2.0(11) . . . . ?
C9' C10 C12 C1 -179.2(11) . . . . ?
C9 C10 C12 O1 3.6(19) . . . . ?
C11 C10 C12 O1 178.6(6) . . . . ?
C9' C10 C12 O1 1.4(13) . . . . ?
C15 C1 C12 C10 178.9(7) . . . . ?
C2 C1 C12 C10 1.0(11) . . . . ?
C15 C1 C12 O1 -1.8(10) . . . . ?
C2 C1 C12 O1 -179.7(6) . . . . ?
C13 O1 C12 C10 -179.9(6) . . . . ?
C13 O1 C12 C1 0.6(9) . . . . ?
C20 N2 C13 O1 -178.6(6) . . . . ?
C20 N2 C13 C14 -6.0(11) . . . . ?
C12 O1 C13 N2 175.7(6) . . . . ?
C12 O1 C13 C14 2.6(10) . . . . ?
N2 C13 C14 C18 8.2(11) . . . . ?
O1 C13 C14 C18 -180.0(6) . . . . ?
N2 C13 C14 C15 -176.7(7) . . . . ?
O1 C13 C14 C15 -4.9(11) . . . . ?
C12 C1 C15 C16 178.9(7) . . . . ?
C2 C1 C15 C16 -3.5(12) . . . . ?
C12 C1 C15 C14 -0.4(10) . . . . ?
C2 C1 C15 C14 177.2(7) . . . . ?
C18 C14 C15 C16 -0.9(10) . . . . ?
C13 C14 C15 C16 -175.7(6) . . . . ?
C18 C14 C15 C1 178.5(6) . . . . ?
C13 C14 C15 C1 3.6(10) . . . . ?
C1 C15 C16 C21 3.1(12) . . . . ?
C14 C15 C16 C21 -177.6(7) . . . . ?
C1 C15 C16 C17 -179.3(7) . . . . ?
C14 C15 C16 C17 -0.1(10) . . . . ?
C18 N4 C17 N5 -178.2(6) . . . . ?
C18 N4 C17 C16 -1.5(10) . . . . ?
C15 C16 C17 N5 177.9(7) . . . . ?
C21 C16 C17 N5 -4.3(10) . . . . ?
C15 C16 C17 N4 1.3(10) . . . . ?
C21 C16 C17 N4 179.1(7) . . . . ?
C17 N4 C18 C14 0.5(10) . . . . ?
C17 N4 C18 C19 -178.4(6) . . . . ?
C13 C14 C18 N4 175.8(6) . . . . ?
C15 C14 C18 N4 0.7(10) . . . . ?
C13 C14 C18 C19 -5.3(9) . . . . ?
C15 C14 C18 C19 179.6(6) . . . . ?
N4 C18 C19 C20 -179.6(6) . . . . ?
C14 C18 C19 C20 1.5(10) . . . . ?
N4 C18 C19 C22 0.1(11) . . . . ?
C14 C18 C19 C22 -178.9(7) . . . . ?
C13 N2 C20 N3 -176.0(6) . . . . ?
C13 N2 C20 C19 1.3(10) . . . . ?
C18 C19 C20 N2 0.7(11) . . . . ?
C22 C19 C20 N2 -179.0(7) . . . . ?
C18 C19 C20 N3 177.8(7) . . . . ?
C22 C19 C20 N3 -1.9(11) . . . . ?
C2 C3 C4 C5 -174.5(16) . . . . ?
C11 C3 C4 C5 -12(3) . . . . ?
C3 C4 C5 C6 -10(4) . . . . ?
C4 C5 C6 N1 26(4) . . . . ?
C11 N1 C6 C5 -19(2) . . . . ?
C7 N1 C6 C5 154.4(17) . . . . ?
C11 N1 C7 C8 16(2) . . . . ?
C6 N1 C7 C8 -158.2(15) . . . . ?
N1 C7 C8 C9 -35(2) . . . . ?
C12 C10 C9 C8 153.0(16) . . . . ?
C11 C10 C9 C8 -22(3) . . . . ?
C7 C8 C9 C10 41(3) . . . . ?
C2 C3 C4' C5' 176.1(19) . . . . ?
C11 C3 C4' C5' 6(3) . . . . ?
C3 C4' C5' C6' -4(4) . . . . ?
C11 N1 C6' C5' -16(4) . . . . ?
C7' N1 C6' C5' -167(3) . . . . ?
C4' C5' C6' N1 9(4) . . . . ?
C6' N1 C7' C8' 163(4) . . . . ?
C11 N1 C7' C8' 11(4) . . . . ?
N1 C7' C8' C9' 14(6) . . . . ?
C7' C8' C9' C10 -26(5) . . . . ?
C12 C10 C9' C8' -162(2) . . . . ?
C11 C10 C9' C8' 21(3) . . . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.140



