# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2411806'
loop_
_audit_author_name
_audit_author_address
'Alex Andrews P.'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-07-10 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         'C24 H18 N4'
_chemical_formula_sum            'C24 H18 N4'
_chemical_formula_weight         362.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.667(3)
_cell_length_b                   10.207(2)
_cell_length_c                   23.640(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.832(6)
_cell_angle_gamma                90
_cell_volume                     3700.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1296
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      16.24

_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      1.301
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            42901
_diffrn_reflns_av_unetI/netI     0.1479
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4510
_reflns_number_gt                2322
_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- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0699P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6510
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
C1 C -0.0307(3) 0.2296(5) 0.7262(2) 0.0678(14) Uani 1 1 d . . . . .
C2 C -0.0950(3) 0.2081(5) 0.6759(3) 0.0881(17) Uani 1 1 d . . . . .
H2 H -0.146071 0.163474 0.677756 0.106 Uiso 1 1 calc R U . . .
C3 C -0.0810(4) 0.2531(5) 0.6253(3) 0.0904(18) Uani 1 1 d . . . . .
H3 H -0.123145 0.240870 0.591785 0.108 Uiso 1 1 calc R U . . .
C4 C -0.0036(3) 0.3183(5) 0.6228(2) 0.0688(13) Uani 1 1 d . . . . .
C5 C 0.0585(3) 0.3339(4) 0.6751(2) 0.0585(12) Uani 1 1 d . . . . .
C6 C 0.1405(3) 0.3993(4) 0.6740(2) 0.0568(12) Uani 1 1 d . . . . .
C7 C 0.1564(4) 0.4400(5) 0.6210(2) 0.0711(14) Uani 1 1 d . . . . .
C8 C 0.0932(4) 0.4200(5) 0.5689(2) 0.0871(17) Uani 1 1 d . . . . .
H8 H 0.105231 0.446359 0.533692 0.104 Uiso 1 1 calc R U . . .
C9 C 0.0162(4) 0.3631(5) 0.5707(2) 0.0947(18) Uani 1 1 d . . . . .
H9 H -0.025009 0.353144 0.536506 0.114 Uiso 1 1 calc R U . . .
C10 C 0.2361(4) 0.5020(5) 0.6217(2) 0.0838(16) Uani 1 1 d . . . . .
H10 H 0.249483 0.529828 0.587095 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2941(3) 0.5223(4) 0.6716(3) 0.0769(14) Uani 1 1 d . . . . .
H11 H 0.346925 0.564187 0.672046 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2715(3) 0.4776(4) 0.7235(2) 0.0623(12) Uani 1 1 d . . . . .
C13 C 0.3327(3) 0.4600(4) 0.8310(2) 0.0593(12) Uani 1 1 d . . . . .
C14 C 0.2767(3) 0.3697(4) 0.8470(2) 0.0666(13) Uani 1 1 d . . . . .
H14 H 0.234550 0.329026 0.819164 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2838(3) 0.3401(5) 0.9047(3) 0.0855(16) Uani 1 1 d . . . . .
H15 H 0.245852 0.279251 0.915403 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3465(4) 0.3993(6) 0.9473(2) 0.0943(18) Uani 1 1 d . . . . .
H16 H 0.350602 0.380214 0.986258 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4022(4) 0.4872(6) 0.9294(3) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.445516 0.526533 0.956950 0.119 Uiso 1 1 calc R U . . .
C18 C 0.3959(3) 0.5183(5) 0.8730(3) 0.0839(16) Uani 1 1 d . . . . .
H18 H 0.434169 0.578837 0.862437 0.101 Uiso 1 1 calc R U . . .
C20 C -0.0184(3) 0.2262(5) 0.8340(3) 0.0754(15) Uani 1 1 d . . . . .
C21 C -0.0542(4) 0.1674(6) 0.8768(3) 0.110(2) Uani 1 1 d . . . . .
H21 H -0.092262 0.097024 0.867882 0.132 Uiso 1 1 calc R U . . .
C22 C -0.0331(5) 0.2135(8) 0.9320(4) 0.131(3) Uani 1 1 d . . . . .
H22 H -0.057358 0.172825 0.960156 0.158 Uiso 1 1 calc R U . . .
C23 C 0.0223(4) 0.3171(7) 0.9478(3) 0.115(2) Uani 1 1 d . . . . .
H23 H 0.034888 0.348644 0.985543 0.138 Uiso 1 1 calc R U . . .
C24 C 0.0580(3) 0.3711(5) 0.9055(3) 0.0929(17) Uani 1 1 d . . . . .
H24 H 0.096588 0.440703 0.914946 0.111 Uiso 1 1 calc R U . . .
C25 C 0.0396(3) 0.3277(5) 0.8492(2) 0.0765(14) Uani 1 1 d . . . . .
H25 H 0.066043 0.366539 0.821633 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4986(3) 0.2363(5) 0.7959(2) 0.0666(13) Uani 1 1 d . . . . .
C27 C 0.4825(3) 0.2087(5) 0.8517(2) 0.0748(14) Uani 1 1 d . . . . .
H27 H 0.433854 0.161386 0.856654 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5414(4) 0.2544(5) 0.8970(2) 0.0839(16) Uani 1 1 d . . . . .
H28 H 0.532654 0.239125 0.934176 0.101 Uiso 1 1 calc R U . . .
C29 C 0.6158(4) 0.3245(5) 0.8900(2) 0.0709(14) Uani 1 1 d . . . . .
C30 C 0.6255(3) 0.3426(4) 0.8333(2) 0.0607(12) Uani 1 1 d . . . . .
C31 C 0.7038(3) 0.4085(4) 0.8241(2) 0.0641(13) Uani 1 1 d . . . . .
C32 C 0.7665(4) 0.4454(5) 0.8719(3) 0.0771(15) Uani 1 1 d . . . . .
C33 C 0.7524(4) 0.4262(6) 0.9289(3) 0.104(2) Uani 1 1 d . . . . .
H33 H 0.794225 0.454095 0.960476 0.125 Uiso 1 1 calc R U . . .
C34 C 0.6792(4) 0.3682(6) 0.9375(2) 0.0965(19) Uani 1 1 d . . . . .
H34 H 0.670301 0.356684 0.974890 0.116 Uiso 1 1 calc R U . . .
C35 C 0.8427(4) 0.5080(5) 0.8619(3) 0.102(2) Uani 1 1 d . . . . .
H35 H 0.885612 0.535346 0.892836 0.123 Uiso 1 1 calc R U . . .
C36 C 0.8527(3) 0.5277(5) 0.8077(3) 0.0987(19) Uani 1 1 d . . . . .
H36 H 0.903034 0.567235 0.800783 0.118 Uiso 1 1 calc R U . . .
C37 C 0.7860(3) 0.4878(5) 0.7609(2) 0.0729(14) Uani 1 1 d . . . . .
C39 C 0.7566(3) 0.4677(5) 0.6523(3) 0.0710(14) Uani 1 1 d . . . . .
C40 C 0.6969(3) 0.3686(5) 0.6435(2) 0.0728(14) Uani 1 1 d . . . . .
H40 H 0.679626 0.328262 0.674595 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6630(3) 0.3298(5) 0.5882(3) 0.0897(16) Uani 1 1 d . . . . .
H41 H 0.622937 0.261353 0.582296 0.108 Uiso 1 1 calc R U . . .
C42 C 0.6854(4) 0.3874(6) 0.5409(2) 0.0979(18) Uani 1 1 d . . . . .
H42 H 0.660995 0.360201 0.503524 0.117 Uiso 1 1 calc R U . . .
C43 C 0.7455(4) 0.4867(7) 0.5511(3) 0.111(2) Uani 1 1 d . . . . .
H43 H 0.762455 0.527707 0.520008 0.134 Uiso 1 1 calc R U . . .
C44 C 0.7806(4) 0.5261(5) 0.6053(3) 0.1028(19) Uani 1 1 d . . . . .
H44 H 0.821364 0.593540 0.611147 0.123 Uiso 1 1 calc R U . . .
C45 C 0.4187(3) 0.2233(4) 0.6905(2) 0.0646(13) Uani 1 1 d . . . . .
C46 C 0.4692(3) 0.3047(5) 0.6648(2) 0.0742(14) Uani 1 1 d . . . . .
H46 H 0.519344 0.343073 0.686251 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4439(3) 0.3283(5) 0.6062(2) 0.0871(16) Uani 1 1 d . . . . .
H47 H 0.477678 0.383382 0.588417 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3704(4) 0.2731(5) 0.5737(2) 0.0872(16) Uani 1 1 d . . . . .
H48 H 0.354664 0.290457 0.534266 0.105 Uiso 1 1 calc R U . . .
C49 C 0.3204(3) 0.1922(5) 0.5995(3) 0.0957(17) Uani 1 1 d . . . . .
H49 H 0.270769 0.152944 0.577735 0.115 Uiso 1 1 calc R U . . .
C50 C 0.3437(3) 0.1695(5) 0.6574(3) 0.0857(16) Uani 1 1 d . . . . .
H50 H 0.308429 0.116695 0.675095 0.103 Uiso 1 1 calc R U . . .
N1 N 0.0440(2) 0.2894(3) 0.72653(16) 0.0614(10) Uani 1 1 d . . . . .
N2 N 0.1973(2) 0.4187(3) 0.72529(15) 0.0586(10) Uani 1 1 d . . . . .
N3 N 0.3309(2) 0.4989(3) 0.77383(19) 0.0765(12) Uani 1 1 d . . . . .
H3A H 0.375283 0.544546 0.769643 0.092 Uiso 1 1 calc R U . . .
N4 N 0.4364(2) 0.1911(4) 0.74989(19) 0.0816(12) Uani 1 1 d . . . . .
H4 H 0.402269 0.132452 0.759087 0.098 Uiso 1 1 calc R U . . .
N5 N 0.5670(2) 0.2997(3) 0.78576(15) 0.0611(10) Uani 1 1 d . . . . .
N6 N 0.7133(2) 0.4295(3) 0.76866(17) 0.0644(10) Uani 1 1 d . . . . .
N7 N -0.0472(2) 0.1825(4) 0.7777(2) 0.0891(13) Uani 1 1 d . . . . .
H7 H -0.080832 0.115126 0.774337 0.107 Uiso 1 1 calc R U . . .
N8 N 0.7985(2) 0.5131(4) 0.7061(2) 0.0896(14) Uani 1 1 d . . . . .
H8A H 0.840100 0.567273 0.704980 0.108 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
C1 N1 1.319(5) . ?
C1 N7 1.382(5) . ?
C1 C2 1.409(6) . ?
C2 C3 1.340(6) . ?
C3 C4 1.396(6) . ?
C4 C9 1.407(6) . ?
C4 C5 1.418(5) . ?
C5 N1 1.359(5) . ?
C5 C6 1.452(5) . ?
C6 N2 1.363(5) . ?
C6 C7 1.390(6) . ?
C7 C10 1.397(6) . ?
C7 C8 1.428(6) . ?
C8 C9 1.348(6) . ?
C10 C11 1.349(6) . ?
C11 C12 1.419(6) . ?
C12 N2 1.318(5) . ?
C12 N3 1.369(5) . ?
C13 C14 1.377(5) . ?
C13 C18 1.385(5) . ?
C13 N3 1.404(5) . ?
C14 C15 1.379(6) . ?
C15 C16 1.392(6) . ?
C16 C17 1.378(7) . ?
C17 C18 1.355(6) . ?
C20 C25 1.375(6) . ?
C20 N7 1.389(6) . ?
C20 C21 1.390(7) . ?
C21 C22 1.361(7) . ?
C22 C23 1.371(8) . ?
C23 C24 1.360(6) . ?
C24 C25 1.375(6) . ?
C26 N5 1.316(5) . ?
C26 N4 1.382(5) . ?
C26 C27 1.421(6) . ?
C27 C28 1.346(6) . ?
C28 C29 1.406(6) . ?
C29 C30 1.391(6) . ?
C29 C34 1.410(6) . ?
C30 N5 1.369(5) . ?
C30 C31 1.454(6) . ?
C31 N6 1.366(5) . ?
C31 C32 1.390(6) . ?
C32 C35 1.416(7) . ?
C32 C33 1.423(7) . ?
C33 C34 1.343(7) . ?
C35 C36 1.337(6) . ?
C36 C37 1.417(6) . ?
C37 N6 1.330(5) . ?
C37 N8 1.373(5) . ?
C39 C40 1.364(6) . ?
C39 C44 1.378(6) . ?
C39 N8 1.387(5) . ?
C40 C41 1.366(6) . ?
C41 C42 1.371(6) . ?
C42 C43 1.371(7) . ?
C43 C44 1.349(7) . ?
C45 C46 1.372(5) . ?
C45 C50 1.386(6) . ?
C45 N4 1.413(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.368(6) . ?
C48 C49 1.366(6) . ?
C49 C50 1.362(6) . ?

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
N1 C1 N7 118.8(4) . . ?
N1 C1 C2 123.8(5) . . ?
N7 C1 C2 117.3(5) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 120.3(5) . . ?
C3 C4 C9 122.8(6) . . ?
C3 C4 C5 117.5(5) . . ?
C9 C4 C5 119.6(5) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 118.7(4) . . ?
C4 C5 C6 119.1(5) . . ?
N2 C6 C7 123.5(5) . . ?
N2 C6 C5 118.0(4) . . ?
C7 C6 C5 118.5(5) . . ?
C6 C7 C10 116.8(5) . . ?
C6 C7 C8 120.9(5) . . ?
C10 C7 C8 122.3(6) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C4 121.8(5) . . ?
C11 C10 C7 121.3(5) . . ?
C10 C11 C12 117.6(5) . . ?
N2 C12 N3 119.4(5) . . ?
N2 C12 C11 123.6(4) . . ?
N3 C12 C11 117.0(5) . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 N3 124.5(4) . . ?
C18 C13 N3 116.0(5) . . ?
C13 C14 C15 119.5(5) . . ?
C14 C15 C16 121.5(5) . . ?
C17 C16 C15 117.2(5) . . ?
C18 C17 C16 122.2(5) . . ?
C17 C18 C13 120.1(5) . . ?
C25 C20 N7 124.0(5) . . ?
C25 C20 C21 118.6(6) . . ?
N7 C20 C21 117.3(6) . . ?
C22 C21 C20 119.5(6) . . ?
C21 C22 C23 123.0(7) . . ?
C24 C23 C22 116.4(7) . . ?
C23 C24 C25 123.0(6) . . ?
C20 C25 C24 119.4(5) . . ?
N5 C26 N4 119.3(4) . . ?
N5 C26 C27 124.9(5) . . ?
N4 C26 C27 115.7(5) . . ?
C28 C27 C26 116.5(5) . . ?
C27 C28 C29 122.2(5) . . ?
C30 C29 C28 115.9(5) . . ?
C30 C29 C34 121.8(5) . . ?
C28 C29 C34 122.2(6) . . ?
N5 C30 C29 124.2(5) . . ?
N5 C30 C31 117.9(4) . . ?
C29 C30 C31 117.9(5) . . ?
N6 C31 C32 122.6(5) . . ?
N6 C31 C30 118.6(4) . . ?
C32 C31 C30 118.8(5) . . ?
C31 C32 C35 117.7(5) . . ?
C31 C32 C33 120.8(6) . . ?
C35 C32 C33 121.4(6) . . ?
C34 C33 C32 120.4(6) . . ?
C33 C34 C29 120.2(6) . . ?
C36 C35 C32 119.8(6) . . ?
C35 C36 C37 119.5(6) . . ?
N6 C37 N8 120.4(5) . . ?
N6 C37 C36 122.4(5) . . ?
N8 C37 C36 117.2(5) . . ?
C40 C39 C44 119.4(5) . . ?
C40 C39 N8 124.6(5) . . ?
C44 C39 N8 116.0(5) . . ?
C39 C40 C41 118.7(5) . . ?
C40 C41 C42 122.8(5) . . ?
C41 C42 C43 117.1(6) . . ?
C44 C43 C42 121.2(6) . . ?
C43 C44 C39 120.8(6) . . ?
C46 C45 C50 119.3(5) . . ?
C46 C45 N4 124.6(4) . . ?
C50 C45 N4 116.1(5) . . ?
C45 C46 C47 118.5(4) . . ?
C48 C47 C46 121.9(5) . . ?
C49 C48 C47 119.4(5) . . ?
C50 C49 C48 119.5(5) . . ?
C49 C50 C45 121.4(5) . . ?
C1 N1 C5 117.4(4) . . ?
C12 N2 C6 117.2(4) . . ?
C12 N3 C13 131.9(4) . . ?
C26 N4 C45 131.8(4) . . ?
C26 N5 C30 116.1(4) . . ?
C37 N6 C31 117.9(4) . . ?
C1 N7 C20 130.5(4) . . ?
C37 N8 C39 132.2(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
N1 C1 C2 C3 -1.6(8) . . . . ?
N7 C1 C2 C3 179.7(5) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C9 177.4(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C9 C4 C5 N1 -178.2(4) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C9 C4 C5 C6 1.7(6) . . . . ?
N1 C5 C6 N2 -3.2(6) . . . . ?
C4 C5 C6 N2 176.9(4) . . . . ?
N1 C5 C6 C7 177.5(4) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
N2 C6 C7 C10 1.1(6) . . . . ?
C5 C6 C7 C10 -179.7(4) . . . . ?
N2 C6 C7 C8 -178.2(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C10 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 C4 -1.9(8) . . . . ?
C3 C4 C9 C8 -176.7(5) . . . . ?
C5 C4 C9 C8 0.5(7) . . . . ?
C6 C7 C10 C11 -0.7(7) . . . . ?
C8 C7 C10 C11 178.6(4) . . . . ?
C7 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 N2 -0.5(7) . . . . ?
C10 C11 C12 N3 -180.0(4) . . . . ?
C18 C13 C14 C15 0.9(7) . . . . ?
N3 C13 C14 C15 -179.2(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C13 -0.8(8) . . . . ?
C14 C13 C18 C17 -0.5(7) . . . . ?
N3 C13 C18 C17 179.6(4) . . . . ?
C25 C20 C21 C22 1.8(9) . . . . ?
N7 C20 C21 C22 -175.0(5) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
N7 C20 C25 C24 174.2(5) . . . . ?
C21 C20 C25 C24 -2.4(7) . . . . ?
C23 C24 C25 C20 1.0(8) . . . . ?
N5 C26 C27 C28 1.8(7) . . . . ?
N4 C26 C27 C28 -178.7(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 -0.7(7) . . . . ?
C27 C28 C29 C34 -177.5(5) . . . . ?
C28 C29 C30 N5 1.6(6) . . . . ?
C34 C29 C30 N5 178.5(4) . . . . ?
C28 C29 C30 C31 -176.8(4) . . . . ?
C34 C29 C30 C31 0.0(6) . . . . ?
N5 C30 C31 N6 2.8(6) . . . . ?
C29 C30 C31 N6 -178.6(4) . . . . ?
N5 C30 C31 C32 -176.0(4) . . . . ?
C29 C30 C31 C32 2.6(6) . . . . ?
N6 C31 C32 C35 0.5(7) . . . . ?
C30 C31 C32 C35 179.2(4) . . . . ?
N6 C31 C32 C33 177.6(4) . . . . ?
C30 C31 C32 C33 -3.6(7) . . . . ?
C31 C32 C33 C34 2.1(8) . . . . ?
C35 C32 C33 C34 179.1(5) . . . . ?
C32 C33 C34 C29 0.6(9) . . . . ?
C30 C29 C34 C33 -1.6(8) . . . . ?
C28 C29 C34 C33 175.0(5) . . . . ?
C31 C32 C35 C36 -1.0(8) . . . . ?
C33 C32 C35 C36 -178.1(5) . . . . ?
C32 C35 C36 C37 1.2(9) . . . . ?
C35 C36 C37 N6 -0.8(8) . . . . ?
C35 C36 C37 N8 178.5(5) . . . . ?
C44 C39 C40 C41 0.4(7) . . . . ?
N8 C39 C40 C41 -177.4(4) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
C41 C42 C43 C44 -0.3(9) . . . . ?
C42 C43 C44 C39 -0.2(10) . . . . ?
C40 C39 C44 C43 0.2(8) . . . . ?
N8 C39 C44 C43 178.2(5) . . . . ?
C50 C45 C46 C47 -1.0(7) . . . . ?
N4 C45 C46 C47 -179.6(4) . . . . ?
C45 C46 C47 C48 0.0(8) . . . . ?
C46 C47 C48 C49 0.0(8) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?
C48 C49 C50 C45 -2.1(8) . . . . ?
C46 C45 C50 C49 2.1(8) . . . . ?
N4 C45 C50 C49 -179.2(4) . . . . ?
N7 C1 N1 C5 179.6(4) . . . . ?
C2 C1 N1 C5 0.9(6) . . . . ?
C4 C5 N1 C1 0.3(6) . . . . ?
C6 C5 N1 C1 -179.6(4) . . . . ?
N3 C12 N2 C6 -179.7(4) . . . . ?
C11 C12 N2 C6 0.8(6) . . . . ?
C7 C6 N2 C12 -1.1(6) . . . . ?
C5 C6 N2 C12 179.7(4) . . . . ?
N2 C12 N3 C13 5.9(7) . . . . ?
C11 C12 N3 C13 -174.7(4) . . . . ?
C14 C13 N3 C12 10.9(7) . . . . ?
C18 C13 N3 C12 -169.2(4) . . . . ?
N5 C26 N4 C45 -17.0(7) . . . . ?
C27 C26 N4 C45 163.4(4) . . . . ?
C46 C45 N4 C26 6.3(8) . . . . ?
C50 C45 N4 C26 -172.3(4) . . . . ?
N4 C26 N5 C30 179.5(4) . . . . ?
C27 C26 N5 C30 -1.0(6) . . . . ?
C29 C30 N5 C26 -0.8(6) . . . . ?
C31 C30 N5 C26 177.6(4) . . . . ?
N8 C37 N6 C31 -179.1(4) . . . . ?
C36 C37 N6 C31 0.2(7) . . . . ?
C32 C31 N6 C37 -0.1(6) . . . . ?
C30 C31 N6 C37 -178.9(4) . . . . ?
N1 C1 N7 C20 29.2(7) . . . . ?
C2 C1 N7 C20 -152.1(5) . . . . ?
C25 C20 N7 C1 -3.8(8) . . . . ?
C21 C20 N7 C1 172.8(5) . . . . ?
N6 C37 N8 C39 -14.6(8) . . . . ?
C36 C37 N8 C39 166.1(5) . . . . ?
C40 C39 N8 C37 -9.2(8) . . . . ?
C44 C39 N8 C37 172.9(5) . . . . ?

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
C14 H14 N2 0.93 2.36 2.935(6) 119.7 . yes
C25 H25 N1 0.93 2.34 2.941(6) 122.0 . yes
C40 H40 N6 0.93 2.41 2.983(7) 119.7 . yes
C46 H46 N5 0.93 2.36 2.956(6) 121.7 . yes
C14 H14 N2 0.93 2.36 2.935(6) 119.7 . yes
C25 H25 N1 0.93 2.34 2.941(6) 122.0 . yes
C40 H40 N6 0.93 2.41 2.983(7) 119.7 . yes
C46 H46 N5 0.93 2.36 2.956(6) 121.7 . yes

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2411807'
loop_
_audit_author_name
_audit_author_address
'Alex Andrews P.'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-07-10 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         '3(C32 H22 N4), 2(H2 O)'
_chemical_formula_sum            'C96 H70 N12 O2'
_chemical_formula_weight         1423.64

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   21.342(4)
_cell_length_b                   16.508(3)
_cell_length_c                   22.533(5)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 104.29(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     7693(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1796
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      1.229
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             2984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            53083
_diffrn_reflns_av_unetI/netI     0.1731
_diffrn_reflns_av_R_equivalents  0.2167
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3261
_reflns_number_gt                1847
_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 (Br uker, 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- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0603P)²] 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         6761
_refine_ls_number_parameters     571
_refine_ls_number_restraints     450
_refine_ls_R_factor_all          0.2627
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.006
_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 0.3812(3) 0.3793(4) 0.2771(3) 0.0832(17) Uani 1 1 d . U . . .
C2 C 0.3529(3) 0.3084(4) 0.2961(3) 0.095(2) Uani 1 1 d . U . . .
H2 H 0.340271 0.265087 0.269411 0.114 Uiso 1 1 calc R U . . .
C3 C 0.3450(3) 0.3060(4) 0.3541(3) 0.094(2) Uani 1 1 d . U . . .
H3 H 0.325469 0.260864 0.366550 0.112 Uiso 1 1 calc R U . . .
C4 C 0.3656(3) 0.3703(4) 0.3961(3) 0.0768(16) Uani 1 1 d . U . . .
C5 C 0.3960(2) 0.4359(4) 0.3744(3) 0.0723(16) Uani 1 1 d . U . . .
C6 C 0.4186(2) 0.5033(4) 0.4148(3) 0.0654(15) Uani 1 1 d . U . . .
C7 C 0.4063(3) 0.5048(4) 0.4736(3) 0.0771(16) Uani 1 1 d . U . . .
C8 C 0.3749(3) 0.4362(4) 0.4935(3) 0.0928(19) Uani 1 1 d . U . . .
H8 H 0.367330 0.436487 0.532388 0.111 Uiso 1 1 calc R U . . .
C9 C 0.3565(3) 0.3721(4) 0.4569(3) 0.096(2) Uani 1 1 d . U . . .
H9 H 0.337454 0.328015 0.471300 0.116 Uiso 1 1 calc R U . . .
C10 C 0.4282(3) 0.5745(4) 0.5102(3) 0.0873(18) Uani 1 1 d . U . . .
H10 H 0.421241 0.578378 0.549255 0.105 Uiso 1 1 calc R U . . .
C11 C 0.4591(3) 0.6352(4) 0.4885(3) 0.0808(17) Uani 1 1 d . U . . .
H11 H 0.472531 0.681239 0.512031 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4707(3) 0.6276(4) 0.4295(3) 0.0715(16) Uani 1 1 d . U . . .
C13 C 0.5101(3) 0.7687(4) 0.4171(2) 0.0697(16) Uani 1 1 d . U . . .
C14 C 0.4593(3) 0.8109(4) 0.4279(3) 0.0885(18) Uani 1 1 d . U . . .
H14 H 0.422445 0.783428 0.431498 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4621(3) 0.8955(4) 0.4335(3) 0.104(2) Uani 1 1 d . U . . .
H15 H 0.427226 0.923339 0.441624 0.125 Uiso 1 1 calc R U . . .
C16 C 0.5145(4) 0.9368(4) 0.4273(3) 0.097(2) Uani 1 1 d . U . . .
H16 H 0.514921 0.992999 0.430176 0.117 Uiso 1 1 calc R U . . .
C17 C 0.5689(3) 0.8957(4) 0.4166(2) 0.0791(17) Uani 1 1 d . U . . .
C18 C 0.5671(3) 0.8095(4) 0.4124(2) 0.0673(15) Uani 1 1 d . U . . .
C19 C 0.6227(3) 0.7685(4) 0.4048(2) 0.0781(17) Uani 1 1 d . U . . .
H19 H 0.622406 0.712216 0.402371 0.094 Uiso 1 1 calc R U . . .
C20 C 0.6765(3) 0.8099(4) 0.4012(3) 0.0926(19) Uani 1 1 d . U . . .
H20 H 0.712731 0.781677 0.396685 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6781(3) 0.8954(5) 0.4040(3) 0.103(2) Uani 1 1 d . U . . .
H21 H 0.715091 0.923374 0.401278 0.124 Uiso 1 1 calc R U . . .
C22 C 0.6250(4) 0.9367(4) 0.4109(3) 0.098(2) Uani 1 1 d . U . . .
H22 H 0.625770 0.992969 0.411758 0.118 Uiso 1 1 calc R U . . .
C33 C 0.3758(3) 0.6735(4) 0.2572(2) 0.0663(15) Uani 1 1 d . U . . .
C34 C 0.3403(3) 0.7463(4) 0.2584(2) 0.0749(16) Uani 1 1 d . U . . .
H34 H 0.297417 0.744255 0.260650 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3698(3) 0.8189(4) 0.2563(2) 0.0774(16) Uani 1 1 d . U . . .
H35 H 0.346935 0.866819 0.256586 0.093 Uiso 1 1 calc R U . . .
C36 C 0.4353(3) 0.8214(3) 0.2538(2) 0.0659(14) Uani 1 1 d . U . . .
C37 C 0.4670(2) 0.7474(3) 0.2520(2) 0.0567(13) Uani 1 1 d . U . . .
N6 N 0.4374(2) 0.6739(2) 0.25355(17) 0.0591(11) Uani 1 1 d . U . . .
C39 C 0.4691(2) 0.8960(3) 0.2518(3) 0.0822(18) Uani 1 1 d . U . . .
H39 H 0.448001 0.944998 0.253165 0.099 Uiso 1 1 calc R U . . .
C40 C 0.2812(3) 0.5889(3) 0.2558(3) 0.0737(16) Uani 1 1 d . U . . .
C41 C 0.2579(3) 0.5809(3) 0.3065(3) 0.101(2) Uani 1 1 d . U . . .
H41 H 0.286174 0.579349 0.345222 0.121 Uiso 1 1 calc R U . . .
C42 C 0.1899(4) 0.5748(4) 0.3000(4) 0.127(3) Uani 1 1 d . U . . .
H42 H 0.173668 0.569045 0.334430 0.152 Uiso 1 1 calc R U . . .
C43 C 0.1486(4) 0.5774(4) 0.2430(5) 0.127(3) Uani 1 1 d . U . . .
H43 H 0.104310 0.574908 0.239259 0.153 Uiso 1 1 calc R U . . .
C44 C 0.1714(4) 0.5837(4) 0.1905(4) 0.106(2) Uani 1 1 d . U . . .
C45 C 0.2383(3) 0.5890(3) 0.1959(3) 0.0795(17) Uani 1 1 d . U . . .
C46 C 0.2610(3) 0.5943(3) 0.1426(4) 0.107(2) Uani 1 1 d . U . . .
H46 H 0.305203 0.596547 0.145587 0.128 Uiso 1 1 calc R U . . .
C47 C 0.2183(5) 0.5961(5) 0.0864(4) 0.146(3) Uani 1 1 d . U . . .
H47 H 0.233682 0.600076 0.051315 0.175 Uiso 1 1 calc R U . . .
C48 C 0.1533(6) 0.5920(6) 0.0811(5) 0.165(4) Uani 1 1 d . U . . .
H48 H 0.125455 0.593329 0.042162 0.198 Uiso 1 1 calc R U . . .
C49 C 0.1278(5) 0.5863(5) 0.1301(5) 0.143(3) Uani 1 1 d . U . . .
H49 H 0.083295 0.583944 0.125105 0.172 Uiso 1 1 calc R U . . .
N1 N 0.3891(3) 0.3875(3) 0.2190(2) 0.1172(18) Uani 1 1 d . U . . .
H1 H 0.418523 0.418101 0.210996 0.141 Uiso 1 1 calc R U . A 1
N2 N 0.4034(2) 0.4404(3) 0.3158(2) 0.0739(13) Uani 1 1 d . U . . .
N3 N 0.4505(2) 0.5646(3) 0.39312(19) 0.0665(12) Uani 1 1 d . U . . .
N4 N 0.5068(2) 0.6841(3) 0.40678(19) 0.0783(13) Uani 1 1 d . U . . .
H4 H 0.530057 0.665527 0.383654 0.094 Uiso 1 1 calc R U . . .
N5 N 0.3486(2) 0.5991(3) 0.26128(19) 0.0767(13) Uani 1 1 d . U . . .
H5 H 0.373164 0.557100 0.267393 0.092 Uiso 1 1 calc R U . . .
O1 O 0.4485(2) 0.5315(3) 0.1769(2) 0.0976(13) Uani 1 1 d D . . . .
C23 C 0.3452(5) 0.3420(5) 0.1721(4) 0.088(3) Uani 0.630(11) 1 d DG U P B 1
C24 C 0.2781(5) 0.3468(10) 0.1569(7) 0.116(5) Uani 0.630(11) 1 d DG U P B 1
H24 H 0.257445 0.382863 0.177416 0.140 Uiso 0.630(11) 1 calc R U P B 1
C25 C 0.2419(4) 0.2976(11) 0.1109(8) 0.129(6) Uani 0.630(11) 1 d DG U P B 1
H25 H 0.197026 0.300815 0.100741 0.155 Uiso 0.630(11) 1 calc R U P B 1
C26 C 0.2728(5) 0.2437(8) 0.0802(5) 0.116(5) Uani 0.630(11) 1 d DG U P B 1
H26 H 0.248601 0.210817 0.049454 0.139 Uiso 0.630(11) 1 calc R U P B 1
C27 C 0.3399(5) 0.2389(9) 0.0954(7) 0.105(5) Uani 0.630(11) 1 d DG U P B 1
C28 C 0.3761(4) 0.2881(9) 0.1413(7) 0.090(4) Uani 0.630(11) 1 d DG U P B 1
C29 C 0.4448(6) 0.2859(12) 0.1581(8) 0.095(6) Uani 0.630(11) 1 d D U P B 1
H29 H 0.468677 0.320034 0.188124 0.114 Uiso 0.630(11) 1 calc R U P B 1
C30 C 0.4753(6) 0.2298(12) 0.1272(9) 0.111(5) Uani 0.630(11) 1 d D U P B 1
H30 H 0.520178 0.225880 0.137782 0.133 Uiso 0.630(11) 1 calc R U P B 1
C31 C 0.4397(6) 0.1802(10) 0.0815(7) 0.118(5) Uani 0.630(11) 1 d D U P B 1
H31 H 0.460968 0.144035 0.061551 0.142 Uiso 0.630(11) 1 calc R U P B 1
C32 C 0.3725(7) 0.1841(11) 0.0650(8) 0.117(5) Uani 0.630(11) 1 d D U P B 1
H32 H 0.349088 0.150729 0.034173 0.141 Uiso 0.630(11) 1 calc R U P B 1
C23' C 0.4003(8) 0.3129(9) 0.1695(8) 0.078(7) Uani 0.370(11) 1 d G . P B 2
C24' C 0.4564(6) 0.2793(16) 0.1593(11) 0.086(11) Uani 0.370(11) 1 d G . P B 2
H24' H 0.496577 0.298126 0.180986 0.103 Uiso 0.370(11) 1 calc R U P B 2
C25' C 0.4524(9) 0.2174(18) 0.1167(13) 0.147(14) Uani 0.370(11) 1 d G . P B 2
H25' H 0.489923 0.194912 0.109820 0.176 Uiso 0.370(11) 1 calc R U P B 2
C26' C 0.3923(11) 0.1892(14) 0.0843(10) 0.117(12) Uani 0.370(11) 1 d G . P B 2
H26' H 0.389623 0.147871 0.055739 0.141 Uiso 0.370(11) 1 calc R U P B 2
C27' C 0.3362(8) 0.2229(14) 0.0945(10) 0.090(10) Uani 0.370(11) 1 d G . P B 2
C28' C 0.3402(6) 0.2847(12) 0.1371(10) 0.090(7) Uani 0.370(11) 1 d G . P B 2
C29' C 0.2825(13) 0.323(3) 0.1441(16) 0.137(13) Uani 0.370(11) 1 d . . P B 2
H29' H 0.282058 0.367822 0.169394 0.164 Uiso 0.370(11) 1 calc R U P B 2
C30' C 0.228(2) 0.288(5) 0.109(2) 0.26(4) Uani 0.370(11) 1 d . . P B 2
H30' H 0.190042 0.313843 0.111378 0.307 Uiso 0.370(11) 1 calc R U P B 2
C31' C 0.2188(18) 0.226(3) 0.0754(19) 0.21(2) Uani 0.370(11) 1 d . . P B 2
H31' H 0.177365 0.206283 0.058566 0.257 Uiso 0.370(11) 1 calc R U P B 2
C32' C 0.2788(16) 0.1846(15) 0.0626(12) 0.153(12) Uani 0.370(11) 1 d . . P B 2
H32' H 0.277275 0.140070 0.037038 0.184 Uiso 0.370(11) 1 calc R U P B 2
H1A H 0.454(2) 0.574(3) 0.209(2) 0.17(3) Uiso 1 1 d D . . . .
H1B H 0.4886(17) 0.536(3) 0.164(2) 0.15(3) Uiso 1 1 d 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 N2 1.341(6) . ?
C1 N1 1.366(6) . ?
C1 C2 1.430(7) . ?
C2 C3 1.360(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.411(7) . ?
C4 C9 1.431(7) . ?
C5 N2 1.371(6) . ?
C5 C6 1.443(7) . ?
C6 N3 1.376(6) . ?
C6 C7 1.411(6) . ?
C7 C10 1.427(7) . ?
C7 C8 1.442(7) . ?
C8 C9 1.339(7) . ?
C10 C11 1.355(6) . ?
C11 C12 1.418(6) . ?
C12 N3 1.327(6) . ?
C12 N4 1.386(6) . ?
C13 C14 1.359(6) . ?
C13 N4 1.414(6) . ?
C13 C18 1.419(6) . ?
C14 C15 1.401(7) . ?
C15 C16 1.346(7) . ?
C16 C17 1.417(7) . ?
C17 C22 1.407(7) . ?
C17 C18 1.426(6) . ?
C18 C19 1.412(6) . ?
C19 C20 1.356(6) . ?
C20 C21 1.414(7) . ?
C21 C22 1.363(7) . ?
C33 N6 1.337(5) . ?
C33 N5 1.371(5) . ?
C33 C34 1.426(6) . ?
C34 C35 1.359(6) . ?
C35 C36 1.414(6) . ?
C36 C37 1.402(6) . ?
C36 C39 1.434(6) . ?
C37 N6 1.373(5) . ?
C37 C37 1.432(8) 2_655 ?
C39 C39 1.340(9) 2_655 ?
C40 C41 1.361(7) . ?
C40 N5 1.423(6) . ?
C40 C45 1.432(7) . ?
C41 C42 1.425(8) . ?
C42 C43 1.367(9) . ?
C43 C44 1.388(9) . ?
C44 C45 1.405(8) . ?
C44 C49 1.448(10) . ?
C45 C46 1.405(7) . ?
C46 C47 1.366(9) . ?
C47 C48 1.364(11) . ?
C48 C49 1.348(11) . ?
N1 C23 1.439(9) . ?
N1 C23' 1.717(13) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C32 1.417(11) . ?
C28 C29 1.422(11) . ?
C29 C30 1.410(11) . ?
C30 C31 1.387(13) . ?
C31 C32 1.391(12) . ?
C23' C24' 1.3900 . ?
C23' C28' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C26' C27' 1.3900 . ?
C27' C28' 1.3900 . ?
C27' C32' 1.41(3) . ?
C28' C29' 1.43(3) . ?
C29' C30' 1.37(4) . ?
C30' C31' 1.26(7) . ?
C31' C32' 1.54(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
N2 C1 N1 116.2(6) . . ?
N2 C1 C2 121.9(6) . . ?
N1 C1 C2 121.9(6) . . ?
C3 C2 C1 118.3(6) . . ?
C2 C3 C4 121.9(6) . . ?
C5 C4 C3 115.9(6) . . ?
C5 C4 C9 119.9(6) . . ?
C3 C4 C9 124.2(6) . . ?
N2 C5 C4 123.2(6) . . ?
N2 C5 C6 117.8(6) . . ?
C4 C5 C6 119.0(6) . . ?
N3 C6 C7 122.9(6) . . ?
N3 C6 C5 117.4(6) . . ?
C7 C6 C5 119.6(6) . . ?
C6 C7 C10 116.5(6) . . ?
C6 C7 C8 119.1(6) . . ?
C10 C7 C8 124.4(6) . . ?
C9 C8 C7 121.1(7) . . ?
C8 C9 C4 121.1(6) . . ?
C11 C10 C7 120.5(6) . . ?
C10 C11 C12 119.1(6) . . ?
N3 C12 N4 115.2(5) . . ?
N3 C12 C11 122.9(6) . . ?
N4 C12 C11 121.8(6) . . ?
C14 C13 N4 121.8(6) . . ?
C14 C13 C18 120.4(6) . . ?
N4 C13 C18 117.7(6) . . ?
C13 C14 C15 120.7(6) . . ?
C16 C15 C14 120.8(6) . . ?
C15 C16 C17 120.8(6) . . ?
C22 C17 C16 122.5(7) . . ?
C22 C17 C18 118.8(6) . . ?
C16 C17 C18 118.6(6) . . ?
C19 C18 C13 122.8(6) . . ?
C19 C18 C17 118.6(6) . . ?
C13 C18 C17 118.6(6) . . ?
C20 C19 C18 120.9(6) . . ?
C19 C20 C21 120.8(6) . . ?
C22 C21 C20 119.5(6) . . ?
C21 C22 C17 121.3(6) . . ?
N6 C33 N5 116.6(5) . . ?
N6 C33 C34 122.2(5) . . ?
N5 C33 C34 121.2(5) . . ?
C35 C34 C33 119.3(5) . . ?
C34 C35 C36 119.9(5) . . ?
C37 C36 C35 117.7(5) . . ?
C37 C36 C39 119.8(5) . . ?
C35 C36 C39 122.5(5) . . ?
N6 C37 C36 122.8(4) . . ?
N6 C37 C37 117.8(3) . 2_655 ?
C36 C37 C37 119.4(3) . 2_655 ?
C33 N6 C37 118.1(4) . . ?
C39 C39 C36 120.8(3) 2_655 . ?
C41 C40 N5 120.7(6) . . ?
C41 C40 C45 120.6(6) . . ?
N5 C40 C45 118.7(6) . . ?
C40 C41 C42 119.6(7) . . ?
C43 C42 C41 119.9(8) . . ?
C42 C43 C44 121.5(8) . . ?
C43 C44 C45 119.5(8) . . ?
C43 C44 C49 121.7(9) . . ?
C45 C44 C49 118.8(9) . . ?
C46 C45 C44 119.2(7) . . ?
C46 C45 C40 122.0(6) . . ?
C44 C45 C40 118.8(7) . . ?
C47 C46 C45 120.1(8) . . ?
C48 C47 C46 120.8(10) . . ?
C49 C48 C47 122.6(12) . . ?
C48 C49 C44 118.5(11) . . ?
C1 N1 C23 116.2(6) . . ?
C1 N1 C23' 128.4(7) . . ?
C1 N2 C5 118.6(5) . . ?
C12 N3 C6 118.1(5) . . ?
C12 N4 C13 127.8(5) . . ?
C33 N5 C40 122.5(5) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 N1 126.5(7) . . ?
C28 C23 N1 113.5(7) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C32 121.1(8) . . ?
C28 C27 C32 118.9(8) . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C29 122.0(9) . . ?
C23 C28 C29 118.0(9) . . ?
C30 C29 C28 117.2(12) . . ?
C31 C30 C29 121.3(11) . . ?
C30 C31 C32 120.7(11) . . ?
C31 C32 C27 119.8(9) . . ?
C24' C23' C28' 120.0 . . ?
C24' C23' N1 131.2(10) . . ?
C28' C23' N1 108.8(10) . . ?
C25' C24' C23' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' C32' 114(2) . . ?
C28' C27' C32' 125(2) . . ?
C27' C28' C23' 120.0 . . ?
C27' C28' C29' 119.8(18) . . ?
C23' C28' C29' 120.1(19) . . ?
C30' C29' C28' 112(4) . . ?
C31' C30' C29' 133(6) . . ?
C30' C31' C32' 117(4) . . ?
C27' C32' C31' 111(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
N2 C1 C2 C3 4.1(9) . . . . ?
N1 C1 C2 C3 -178.0(6) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C2 C3 C4 C9 177.8(6) . . . . ?
C3 C4 C5 N2 2.7(8) . . . . ?
C9 C4 C5 N2 -176.5(5) . . . . ?
C3 C4 C5 C6 -179.6(5) . . . . ?
C9 C4 C5 C6 1.2(7) . . . . ?
N2 C5 C6 N3 -4.9(7) . . . . ?
C4 C5 C6 N3 177.3(4) . . . . ?
N2 C5 C6 C7 173.8(4) . . . . ?
C4 C5 C6 C7 -4.0(7) . . . . ?
N3 C6 C7 C10 0.7(7) . . . . ?
C5 C6 C7 C10 -178.0(5) . . . . ?
N3 C6 C7 C8 -177.4(5) . . . . ?
C5 C6 C7 C8 3.9(7) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C10 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C4 -1.8(9) . . . . ?
C5 C4 C9 C8 1.8(9) . . . . ?
C3 C4 C9 C8 -177.4(6) . . . . ?
C6 C7 C10 C11 0.0(8) . . . . ?
C8 C7 C10 C11 177.9(5) . . . . ?
C7 C10 C11 C12 -1.4(8) . . . . ?
C10 C11 C12 N3 2.5(8) . . . . ?
C10 C11 C12 N4 -174.4(5) . . . . ?
N4 C13 C14 C15 -175.3(5) . . . . ?
C18 C13 C14 C15 1.0(8) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C15 C16 C17 C22 -179.0(6) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C14 C13 C18 C19 176.2(5) . . . . ?
N4 C13 C18 C19 -7.3(8) . . . . ?
C14 C13 C18 C17 -2.6(8) . . . . ?
N4 C13 C18 C17 173.9(4) . . . . ?
C22 C17 C18 C19 2.3(8) . . . . ?
C16 C17 C18 C19 -176.8(5) . . . . ?
C22 C17 C18 C13 -178.9(5) . . . . ?
C16 C17 C18 C13 2.1(8) . . . . ?
C13 C18 C19 C20 -179.3(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 C17 1.5(10) . . . . ?
C16 C17 C22 C21 176.2(6) . . . . ?
C18 C17 C22 C21 -2.8(9) . . . . ?
N6 C33 C34 C35 -0.5(8) . . . . ?
N5 C33 C34 C35 177.8(5) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C34 C35 C36 C39 -179.6(5) . . . . ?
C35 C36 C37 N6 -0.9(7) . . . . ?
C39 C36 C37 N6 -179.8(5) . . . . ?
C35 C36 C37 C37 178.5(5) . . . 2_655 ?
C39 C36 C37 C37 -0.4(8) . . . 2_655 ?
N5 C33 N6 C37 -177.2(4) . . . . ?
C34 C33 N6 C37 1.1(7) . . . . ?
C36 C37 N6 C33 -0.4(7) . . . . ?
C37 C37 N6 C33 -179.8(5) 2_655 . . . ?
C37 C36 C39 C39 0.2(10) . . . 2_655 ?
C35 C36 C39 C39 -178.6(7) . . . 2_655 ?
N5 C40 C41 C42 176.8(5) . . . . ?
C45 C40 C41 C42 -1.8(9) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C41 C42 C43 C44 1.8(12) . . . . ?
C42 C43 C44 C45 -1.1(11) . . . . ?
C42 C43 C44 C49 179.8(7) . . . . ?
C43 C44 C45 C46 179.2(6) . . . . ?
C49 C44 C45 C46 -1.7(9) . . . . ?
C43 C44 C45 C40 -0.9(9) . . . . ?
C49 C44 C45 C40 178.2(6) . . . . ?
C41 C40 C45 C46 -177.7(5) . . . . ?
N5 C40 C45 C46 3.7(8) . . . . ?
C41 C40 C45 C44 2.4(8) . . . . ?
N5 C40 C45 C44 -176.2(5) . . . . ?
C44 C45 C46 C47 1.4(9) . . . . ?
C40 C45 C46 C47 -178.5(6) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 C49 0.1(16) . . . . ?
C47 C48 C49 C44 -0.4(16) . . . . ?
C43 C44 C49 C48 -179.7(8) . . . . ?
C45 C44 C49 C48 1.2(12) . . . . ?
N2 C1 N1 C23 -156.2(6) . . . . ?
C2 C1 N1 C23 25.7(9) . . . . ?
N2 C1 N1 C23' 149.2(8) . . . . ?
C2 C1 N1 C23' -28.8(11) . . . . ?
N1 C1 N2 C5 179.1(5) . . . . ?
C2 C1 N2 C5 -2.9(8) . . . . ?
C4 C5 N2 C1 -0.6(8) . . . . ?
C6 C5 N2 C1 -178.4(5) . . . . ?
N4 C12 N3 C6 175.2(4) . . . . ?
C11 C12 N3 C6 -1.9(7) . . . . ?
C7 C6 N3 C12 0.2(7) . . . . ?
C5 C6 N3 C12 179.0(5) . . . . ?
N3 C12 N4 C13 148.4(5) . . . . ?
C11 C12 N4 C13 -34.5(8) . . . . ?
C14 C13 N4 C12 -29.6(8) . . . . ?
C18 C13 N4 C12 154.0(5) . . . . ?
N6 C33 N5 C40 -170.0(5) . . . . ?
C34 C33 N5 C40 11.7(8) . . . . ?
C41 C40 N5 C33 -99.5(6) . . . . ?
C45 C40 N5 C33 79.2(7) . . . . ?
C1 N1 C23 C24 57.9(12) . . . . ?
C1 N1 C23 C28 -120.9(9) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
N1 C23 C24 C25 -178.8(9) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C32 179.6(18) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C32 C27 C28 C23 -179.6(17) . . . . ?
C26 C27 C28 C29 -179(2) . . . . ?
C32 C27 C28 C29 1.0(14) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
N1 C23 C28 C27 178.9(8) . . . . ?
C24 C23 C28 C29 179.4(19) . . . . ?
N1 C23 C28 C29 -1.7(18) . . . . ?
C27 C28 C29 C30 -1.7(19) . . . . ?
C23 C28 C29 C30 178.8(13) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C27 0(3) . . . . ?
C26 C27 C32 C31 -179.6(17) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C1 N1 C23' C24' -92.4(16) . . . . ?
C1 N1 C23' C28' 86.5(13) . . . . ?
C28' C23' C24' C25' 0.0 . . . . ?
N1 C23' C24' C25' 178.8(15) . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C25' C26' C27' C32' -175(2) . . . . ?
C26' C27' C28' C23' 0.0 . . . . ?
C32' C27' C28' C23' 174(2) . . . . ?
C26' C27' C28' C29' 175(3) . . . . ?
C32' C27' C28' C29' -10(3) . . . . ?
C24' C23' C28' C27' 0.0 . . . . ?
N1 C23' C28' C27' -179.1(12) . . . . ?
C24' C23' C28' C29' -175(3) . . . . ?
N1 C23' C28' C29' 6(3) . . . . ?
C27' C28' C29' C30' 5(4) . . . . ?
C23' C28' C29' C30' -179(3) . . . . ?
C28' C29' C30' C31' 4(9) . . . . ?
C29' C30' C31' C32' -8(11) . . . . ?
C26' C27' C32' C31' -179(2) . . . . ?
C28' C27' C32' C31' 6(3) . . . . ?
C30' C31' C32' C27' 2(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
N1 H1^a O1 0.86 2.18 2.960(6) 150.7 . yes
N5 H5 N2 0.86 2.23 3.005(6) 150.1 . yes
O1 H1A N6 0.983(19) 2.02(3) 2.960(6) 160(5) . yes
O1 H1B N3 0.967(19) 2.10(3) 3.018(6) 157(5) 2_655 yes
N1 H1^a O1 0.86 2.18 2.960(6) 150.7 . yes
N5 H5 N2 0.86 2.23 3.005(6) 150.1 . yes
O1 H1A N6 0.983(19) 2.02(3) 2.960(6) 160(5) . yes
O1 H1B N3 0.967(19) 2.10(3) 3.018(6) 157(5) 2_655 yes

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.034


# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM:  The value of Rint is greater than 0.18         
RESPONSE: The diffraction peak intensity was very weak and the 
quality of crystal was  not very good, even re-crystalisation 
also situation did not improved much.
;
