# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_VA180_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2n991b
_database_code_depnum_ccdc_archive 'CCDC 2451791'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/adsc.70164 2026
loop_
_audit_author_name
_audit_author_address
'Dr. Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-10-11 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H13 N5 O'
_chemical_formula_sum            'C11 H13 N5 O'
_chemical_formula_weight         231.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   5.3290(2)
_cell_length_b                   21.6590(10)
_cell_length_c                   18.7684(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.958(2)
_cell_angle_gamma                90
_cell_volume                     2163.38(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      4.082
_cell_measurement_theta_max      74.4485

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            23094
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         74.549
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             4075
_reflns_number_gt                3639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_fraction_full    0.902

_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0625P)²+0.3182P] 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_abs_structure_details 
;
 Flack x determined using 1584 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(12)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4075
_refine_ls_number_parameters     337
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.109
_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
C1A C 1.0196(7) 0.83200(17) 0.4159(2) 0.0558(8) Uani 1 1 d . . . . .
H1AA H 1.196432 0.823351 0.416983 0.084 Uiso 1 1 calc R U . . .
H1AB H 0.988444 0.864797 0.448734 0.084 Uiso 1 1 calc R U . . .
H1AC H 0.963100 0.844196 0.368613 0.084 Uiso 1 1 calc R U . . .
C2A C 0.8791(5) 0.77475(14) 0.43716(15) 0.0393(6) Uani 1 1 d . . . . .
H2AA H 0.925868 0.740943 0.406651 0.047 Uiso 1 1 calc R U . . .
H2AB H 0.700531 0.781971 0.428362 0.047 Uiso 1 1 calc R U . . .
C3A C 0.9256(5) 0.75497(12) 0.51474(14) 0.0334(5) Uani 1 1 d . . . . .
C4A C 1.0089(6) 0.82249(14) 0.61240(17) 0.0450(6) Uani 1 1 d . . . . .
H4AA H 0.935310 0.828257 0.658133 0.054 Uiso 1 1 calc R U . . .
H4AB H 1.081701 0.861279 0.597943 0.054 Uiso 1 1 calc R U . . .
C5A C 1.2073(5) 0.77194(13) 0.61711(16) 0.0406(6) Uani 1 1 d . . . . .
H5A H 1.372387 0.788399 0.632718 0.049 Uiso 1 1 calc R U . . .
C6A C 1.2040(5) 0.74942(14) 0.54030(16) 0.0390(6) Uani 1 1 d . . . . .
H6AA H 1.261152 0.706981 0.537920 0.047 Uiso 1 1 calc R U . . .
H6AB H 1.309374 0.775101 0.511840 0.047 Uiso 1 1 calc R U . . .
C7A C 0.7803(4) 0.66838(12) 0.58773(15) 0.0355(5) Uani 1 1 d . . . . .
C8A C 0.6090(7) 0.59248(18) 0.6566(2) 0.0613(9) Uani 1 1 d . . . . .
H8A H 0.487175 0.561870 0.658723 0.074 Uiso 1 1 calc R U . . .
C9A C 0.9206(6) 0.64587(16) 0.70990(17) 0.0485(7) Uani 1 1 d . . . . .
C10A C 0.9377(5) 0.68091(13) 0.64836(15) 0.0383(5) Uani 1 1 d . . . . .
C11A C 1.2169(6) 0.70955(17) 0.73086(17) 0.0508(7) Uani 1 1 d . . . . .
H11A H 1.348623 0.730991 0.753950 0.061 Uiso 1 1 calc R U . . .
N1A N 0.7888(4) 0.69762(11) 0.52418(12) 0.0351(5) Uani 1 1 d . . . . .
H1N H 0.674(6) 0.6862(16) 0.4940(19) 0.031(7) Uiso 1 1 d . . . . .
N2A N 0.6118(5) 0.62236(12) 0.59368(15) 0.0471(6) Uani 1 1 d . . . . .
N3A N 0.7518(6) 0.59967(16) 0.71592(18) 0.0641(8) Uani 1 1 d . . . . .
N4A N 1.0968(6) 0.66412(15) 0.76116(16) 0.0575(7) Uani 1 1 d . . . . .
N5A N 1.1315(4) 0.72233(12) 0.66294(13) 0.0401(5) Uani 1 1 d . . . . .
O1A O 0.8231(3) 0.80166(9) 0.55991(11) 0.0416(4) Uani 1 1 d . . . . .
C1B C 0.0401(13) 0.4416(3) 0.5728(4) 0.071(2) Uani 0.665(13) 1 d . U P A 1
H1B1 H -0.139602 0.445302 0.570602 0.107 Uiso 0.665(13) 1 calc R U P A 1
H1B2 H 0.098059 0.429996 0.620164 0.107 Uiso 0.665(13) 1 calc R U P A 1
H1B3 H 0.088699 0.410565 0.539609 0.107 Uiso 0.665(13) 1 calc R U P A 1
C2B C 0.1574(16) 0.5038(4) 0.5534(4) 0.0474(16) Uani 0.665(13) 1 d . U P A 1
H2B1 H 0.085426 0.536194 0.581546 0.057 Uiso 0.665(13) 1 calc R U P A 1
H2B2 H 0.336628 0.502517 0.565274 0.057 Uiso 0.665(13) 1 calc R U P A 1
C1D C 0.066(2) 0.5040(7) 0.6071(7) 0.068(4) Uani 0.335(13) 1 d . U P A 2
H1D1 H 0.151997 0.490846 0.650694 0.102 Uiso 0.335(13) 1 calc R U P A 2
H1D2 H -0.102997 0.488776 0.605208 0.102 Uiso 0.335(13) 1 calc R U P A 2
H1D3 H 0.064216 0.548325 0.605166 0.102 Uiso 0.335(13) 1 calc R U P A 2
C2D C 0.196(4) 0.4802(8) 0.5470(10) 0.055(4) Uani 0.335(13) 1 d . U P A 2
H2D1 H 0.153895 0.436927 0.539960 0.067 Uiso 0.335(13) 1 calc R U P A 2
H2D2 H 0.375823 0.483319 0.556658 0.067 Uiso 0.335(13) 1 calc R U P A 2
C3B C 0.1146(5) 0.51890(16) 0.47542(18) 0.0459(7) Uani 1 1 d . . . . .
C4B C 0.0440(7) 0.45377(17) 0.3753(2) 0.0626(9) Uani 1 1 d . . . . .
H4BA H -0.014115 0.413166 0.388688 0.075 Uiso 1 1 calc R U . . .
H4BB H 0.114113 0.451062 0.328693 0.075 Uiso 1 1 calc R U . . .
C5B C -0.1688(7) 0.49992(19) 0.3743(2) 0.0574(8) Uani 1 1 d . . . . .
H5B H -0.329269 0.480824 0.358924 0.069 Uiso 1 1 calc R U . . .
C6B C -0.1672(6) 0.5203(2) 0.4515(2) 0.0622(10) Uani 1 1 d . . . . .
H6BA H -0.262888 0.492042 0.479620 0.075 Uiso 1 1 calc R U . . .
H6BB H -0.235876 0.561524 0.455547 0.075 Uiso 1 1 calc R U . . .
C7B C 0.2275(5) 0.61054(13) 0.40727(14) 0.0354(5) Uani 1 1 d . . . . .
C8B C 0.3637(7) 0.69360(15) 0.34235(18) 0.0499(7) Uani 1 1 d . . . . .
H8B H 0.474624 0.726691 0.341201 0.060 Uiso 1 1 calc R U . . .
C9B C 0.0629(6) 0.63736(16) 0.28880(17) 0.0495(7) Uani 1 1 d . . . . .
C10B C 0.0661(5) 0.59765(15) 0.34752(16) 0.0421(6) Uani 1 1 d . . . . .
C11B C -0.2110(7) 0.5693(2) 0.2655(2) 0.0690(10) Uani 1 1 d . . . . .
H11B H -0.336614 0.546384 0.241601 0.083 Uiso 1 1 calc R U . . .
N1B N 0.2329(4) 0.57841(12) 0.46901(13) 0.0391(5) Uani 1 1 d . . . . .
H2N H 0.350(9) 0.589(2) 0.505(3) 0.064(12) Uiso 1 1 d . . . . .
N2B N 0.3820(4) 0.65909(12) 0.40235(13) 0.0420(5) Uani 1 1 d . . . . .
N3B N 0.2109(6) 0.68718(15) 0.28497(16) 0.0560(7) Uani 1 1 d . . . . .
N4B N -0.1164(7) 0.61860(18) 0.23832(19) 0.0682(9) Uani 1 1 d . . . . .
N5B N -0.1144(5) 0.55373(14) 0.33083(16) 0.0517(6) Uani 1 1 d . . . . .
O1B O 0.2270(4) 0.47664(11) 0.42710(15) 0.0549(6) 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
C1A C2A 1.513(4) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A C3A 1.526(4) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A O1A 1.445(3) . ?
C3A N1A 1.456(3) . ?
C3A C6A 1.540(3) . ?
C4A O1A 1.433(3) . ?
C4A C5A 1.521(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A N5A 1.447(4) . ?
C5A C6A 1.521(4) . ?
C5A H5A 0.9800 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A N2A 1.350(4) . ?
C7A N1A 1.353(4) . ?
C7A C10A 1.405(4) . ?
C8A N3A 1.325(5) . ?
C8A N2A 1.347(4) . ?
C8A H8A 0.9300 . ?
C9A N3A 1.355(5) . ?
C9A N4A 1.367(4) . ?
C9A C10A 1.389(4) . ?
C10A N5A 1.385(4) . ?
C11A N4A 1.319(5) . ?
C11A N5A 1.360(4) . ?
C11A H11A 0.9300 . ?
N1A H1N 0.85(4) . ?
C1B C2B 1.537(10) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C3B 1.505(9) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C1D C2D 1.45(3) . ?
C1D H1D1 0.9600 . ?
C1D H1D2 0.9600 . ?
C1D H1D3 0.9600 . ?
C2D C3B 1.624(18) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C3B O1B 1.441(4) . ?
C3B N1B 1.442(4) . ?
C3B C6B 1.545(4) . ?
C4B O1B 1.430(4) . ?
C4B C5B 1.511(6) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B N5B 1.461(5) . ?
C5B C6B 1.513(5) . ?
C5B H5B 0.9800 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B N2B 1.342(4) . ?
C7B N1B 1.351(4) . ?
C7B C10B 1.405(4) . ?
C8B N3B 1.324(5) . ?
C8B N2B 1.351(4) . ?
C8B H8B 0.9300 . ?
C9B N3B 1.341(5) . ?
C9B N4B 1.372(5) . ?
C9B C10B 1.398(5) . ?
C10B N5B 1.378(4) . ?
C11B N4B 1.296(6) . ?
C11B N5B 1.349(5) . ?
C11B H11B 0.9300 . ?
N1B H2N 0.93(5) . ?

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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A C3A 115.0(2) . . ?
C1A C2A H2AA 108.5 . . ?
C3A C2A H2AA 108.5 . . ?
C1A C2A H2AB 108.5 . . ?
C3A C2A H2AB 108.5 . . ?
H2AA C2A H2AB 107.5 . . ?
O1A C3A N1A 108.6(2) . . ?
O1A C3A C2A 108.4(2) . . ?
N1A C3A C2A 107.3(2) . . ?
O1A C3A C6A 105.0(2) . . ?
N1A C3A C6A 112.1(2) . . ?
C2A C3A C6A 115.2(2) . . ?
O1A C4A C5A 105.5(2) . . ?
O1A C4A H4AA 110.6 . . ?
C5A C4A H4AA 110.6 . . ?
O1A C4A H4AB 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.8 . . ?
N5A C5A C6A 109.6(2) . . ?
N5A C5A C4A 110.8(2) . . ?
C6A C5A C4A 101.6(2) . . ?
N5A C5A H5A 111.5 . . ?
C6A C5A H5A 111.5 . . ?
C4A C5A H5A 111.5 . . ?
C5A C6A C3A 103.5(2) . . ?
C5A C6A H6AA 111.1 . . ?
C3A C6A H6AA 111.1 . . ?
C5A C6A H6AB 111.1 . . ?
C3A C6A H6AB 111.1 . . ?
H6AA C6A H6AB 109.0 . . ?
N2A C7A N1A 118.1(2) . . ?
N2A C7A C10A 116.6(3) . . ?
N1A C7A C10A 125.3(2) . . ?
N3A C8A N2A 130.4(3) . . ?
N3A C8A H8A 114.8 . . ?
N2A C8A H8A 114.8 . . ?
N3A C9A N4A 126.1(3) . . ?
N3A C9A C10A 123.0(3) . . ?
N4A C9A C10A 110.8(3) . . ?
N5A C10A C9A 105.6(2) . . ?
N5A C10A C7A 133.9(3) . . ?
C9A C10A C7A 120.4(3) . . ?
N4A C11A N5A 114.2(3) . . ?
N4A C11A H11A 122.9 . . ?
N5A C11A H11A 122.9 . . ?
C7A N1A C3A 123.1(2) . . ?
C7A N1A H1N 113(2) . . ?
C3A N1A H1N 121(2) . . ?
C8A N2A C7A 117.7(3) . . ?
C8A N3A C9A 111.8(3) . . ?
C11A N4A C9A 104.1(3) . . ?
C11A N5A C10A 105.3(2) . . ?
C11A N5A C5A 128.2(3) . . ?
C10A N5A C5A 126.3(2) . . ?
C4A O1A C3A 110.8(2) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C3B C2B C1B 112.2(6) . . ?
C3B C2B H2B1 109.2 . . ?
C1B C2B H2B1 109.2 . . ?
C3B C2B H2B2 109.2 . . ?
C1B C2B H2B2 109.2 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1D C2D C3B 110.1(14) . . ?
C1D C2D H2D1 109.6 . . ?
C3B C2D H2D1 109.6 . . ?
C1D C2D H2D2 109.6 . . ?
C3B C2D H2D2 109.6 . . ?
H2D1 C2D H2D2 108.2 . . ?
O1B C3B N1B 108.5(2) . . ?
O1B C3B C2B 115.2(4) . . ?
N1B C3B C2B 103.3(4) . . ?
O1B C3B C6B 105.0(3) . . ?
N1B C3B C6B 112.4(3) . . ?
C2B C3B C6B 112.5(4) . . ?
O1B C3B C2D 95.2(8) . . ?
N1B C3B C2D 115.6(7) . . ?
C6B C3B C2D 117.6(8) . . ?
O1B C4B C5B 105.3(3) . . ?
O1B C4B H4BA 110.7 . . ?
C5B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C5B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
N5B C5B C4B 111.3(3) . . ?
N5B C5B C6B 108.1(3) . . ?
C4B C5B C6B 102.4(3) . . ?
N5B C5B H5B 111.5 . . ?
C4B C5B H5B 111.5 . . ?
C6B C5B H5B 111.5 . . ?
C5B C6B C3B 103.3(3) . . ?
C5B C6B H6BA 111.1 . . ?
C3B C6B H6BA 111.1 . . ?
C5B C6B H6BB 111.1 . . ?
C3B C6B H6BB 111.1 . . ?
H6BA C6B H6BB 109.1 . . ?
N2B C7B N1B 118.5(2) . . ?
N2B C7B C10B 116.9(3) . . ?
N1B C7B C10B 124.6(3) . . ?
N3B C8B N2B 129.4(3) . . ?
N3B C8B H8B 115.3 . . ?
N2B C8B H8B 115.3 . . ?
N3B C9B N4B 126.3(3) . . ?
N3B C9B C10B 123.7(3) . . ?
N4B C9B C10B 110.0(3) . . ?
N5B C10B C9B 105.4(3) . . ?
N5B C10B C7B 135.2(3) . . ?
C9B C10B C7B 119.3(3) . . ?
N4B C11B N5B 115.2(3) . . ?
N4B C11B H11B 122.4 . . ?
N5B C11B H11B 122.4 . . ?
C7B N1B C3B 122.8(2) . . ?
C7B N1B H2N 119(3) . . ?
C3B N1B H2N 116(3) . . ?
C7B N2B C8B 118.2(3) . . ?
C8B N3B C9B 112.3(3) . . ?
C11B N4B C9B 104.1(3) . . ?
C11B N5B C10B 105.3(3) . . ?
C11B N5B C5B 129.1(3) . . ?
C10B N5B C5B 125.5(3) . . ?
C4B O1B C3B 110.9(3) . . ?

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
C1A C2A C3A O1A 66.3(3) . . . . ?
C1A C2A C3A N1A -176.6(3) . . . . ?
C1A C2A C3A C6A -51.0(3) . . . . ?
O1A C4A C5A N5A -82.1(3) . . . . ?
O1A C4A C5A C6A 34.3(3) . . . . ?
N5A C5A C6A C3A 81.9(3) . . . . ?
C4A C5A C6A C3A -35.3(3) . . . . ?
O1A C3A C6A C5A 24.4(3) . . . . ?
N1A C3A C6A C5A -93.3(3) . . . . ?
C2A C3A C6A C5A 143.6(2) . . . . ?
N3A C9A C10A N5A -179.5(3) . . . . ?
N4A C9A C10A N5A -0.3(4) . . . . ?
N3A C9A C10A C7A -1.7(5) . . . . ?
N4A C9A C10A C7A 177.5(3) . . . . ?
N2A C7A C10A N5A 178.7(3) . . . . ?
N1A C7A C10A N5A 0.3(5) . . . . ?
N2A C7A C10A C9A 1.6(4) . . . . ?
N1A C7A C10A C9A -176.8(3) . . . . ?
N2A C7A N1A C3A 167.8(2) . . . . ?
C10A C7A N1A C3A -13.8(4) . . . . ?
O1A C3A N1A C7A -60.2(3) . . . . ?
C2A C3A N1A C7A -177.2(2) . . . . ?
C6A C3A N1A C7A 55.4(3) . . . . ?
N3A C8A N2A C7A -1.6(7) . . . . ?
N1A C7A N2A C8A 178.4(3) . . . . ?
C10A C7A N2A C8A -0.2(4) . . . . ?
N2A C8A N3A C9A 1.6(7) . . . . ?
N4A C9A N3A C8A -178.9(4) . . . . ?
C10A C9A N3A C8A 0.2(6) . . . . ?
N5A C11A N4A C9A -0.1(4) . . . . ?
N3A C9A N4A C11A 179.4(4) . . . . ?
C10A C9A N4A C11A 0.2(4) . . . . ?
N4A C11A N5A C10A -0.1(4) . . . . ?
N4A C11A N5A C5A 174.6(3) . . . . ?
C9A C10A N5A C11A 0.2(3) . . . . ?
C7A C10A N5A C11A -177.2(3) . . . . ?
C9A C10A N5A C5A -174.6(3) . . . . ?
C7A C10A N5A C5A 8.0(5) . . . . ?
C6A C5A N5A C11A 144.5(3) . . . . ?
C4A C5A N5A C11A -104.2(3) . . . . ?
C6A C5A N5A C10A -41.9(4) . . . . ?
C4A C5A N5A C10A 69.5(3) . . . . ?
C5A C4A O1A C3A -19.9(3) . . . . ?
N1A C3A O1A C4A 117.1(2) . . . . ?
C2A C3A O1A C4A -126.5(2) . . . . ?
C6A C3A O1A C4A -2.9(3) . . . . ?
C1B C2B C3B O1B -62.9(7) . . . . ?
C1B C2B C3B N1B 178.9(5) . . . . ?
C1B C2B C3B C6B 57.5(7) . . . . ?
C1D C2D C3B O1B -168.5(11) . . . . ?
C1D C2D C3B N1B 78.1(13) . . . . ?
C1D C2D C3B C6B -58.5(13) . . . . ?
O1B C4B C5B N5B 81.0(4) . . . . ?
O1B C4B C5B C6B -34.3(4) . . . . ?
N5B C5B C6B C3B -83.1(4) . . . . ?
C4B C5B C6B C3B 34.6(4) . . . . ?
O1B C3B C6B C5B -23.1(4) . . . . ?
N1B C3B C6B C5B 94.7(4) . . . . ?
C2B C3B C6B C5B -149.1(5) . . . . ?
C2D C3B C6B C5B -127.3(9) . . . . ?
N3B C9B C10B N5B 179.0(3) . . . . ?
N4B C9B C10B N5B 0.8(4) . . . . ?
N3B C9B C10B C7B 1.7(5) . . . . ?
N4B C9B C10B C7B -176.5(3) . . . . ?
N2B C7B C10B N5B 179.8(3) . . . . ?
N1B C7B C10B N5B -1.7(5) . . . . ?
N2B C7B C10B C9B -3.9(4) . . . . ?
N1B C7B C10B C9B 174.6(3) . . . . ?
N2B C7B N1B C3B -167.1(3) . . . . ?
C10B C7B N1B C3B 14.4(4) . . . . ?
O1B C3B N1B C7B 60.4(3) . . . . ?
C2B C3B N1B C7B -176.8(4) . . . . ?
C6B C3B N1B C7B -55.2(4) . . . . ?
C2D C3B N1B C7B 165.9(9) . . . . ?
N1B C7B N2B C8B -175.5(3) . . . . ?
C10B C7B N2B C8B 3.1(4) . . . . ?
N3B C8B N2B C7B 0.1(5) . . . . ?
N2B C8B N3B C9B -2.4(5) . . . . ?
N4B C9B N3B C8B 179.3(4) . . . . ?
C10B C9B N3B C8B 1.4(5) . . . . ?
N5B C11B N4B C9B 1.2(5) . . . . ?
N3B C9B N4B C11B -179.3(4) . . . . ?
C10B C9B N4B C11B -1.2(4) . . . . ?
N4B C11B N5B C10B -0.8(5) . . . . ?
N4B C11B N5B C5B -176.5(4) . . . . ?
C9B C10B N5B C11B 0.0(4) . . . . ?
C7B C10B N5B C11B 176.6(4) . . . . ?
C9B C10B N5B C5B 175.9(3) . . . . ?
C7B C10B N5B C5B -7.4(6) . . . . ?
C4B C5B N5B C11B 105.9(4) . . . . ?
C6B C5B N5B C11B -142.4(4) . . . . ?
C4B C5B N5B C10B -69.0(4) . . . . ?
C6B C5B N5B C10B 42.7(4) . . . . ?
C5B C4B O1B C3B 20.6(4) . . . . ?
N1B C3B O1B C4B -118.7(3) . . . . ?
C2B C3B O1B C4B 126.1(5) . . . . ?
C6B C3B O1B C4B 1.7(4) . . . . ?
C2D C3B O1B C4B 122.1(7) . . . . ?

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
N1A H1N N2B 0.85(4) 2.33(4) 3.180(3) 175(3) . yes
N1B H2N N2A 0.93(5) 2.23(5) 3.158(3) 175(4) . yes

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.053



