# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Iodo_unsolvated
_audit_block_doi                 10.5517/ccdc.csd.cc298qdq
_database_code_depnum_ccdc_archive 'CCDC 2123543'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CE01569A 2022
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C28 H18 I4 N4'
_chemical_formula_weight         918.06

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   22.6222(16)
_cell_length_b                   5.5140(4)
_cell_length_c                   23.3117(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2907.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.32

_exptl_crystal_description       Block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    4.310
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33950
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6964
_reflns_number_gt                6198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.937

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+6.3942P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.368(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6964
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
I1 I 0.61525(2) -0.28184(9) 0.76744(3) 0.03353(13) Uani 1 1 d . . . . .
N1 N 0.5053(2) 0.4540(10) 0.5415(2) 0.0169(12) Uani 1 1 d . . . . .
C1 C 0.4776(3) 0.3399(11) 0.5823(3) 0.0139(13) Uani 1 1 d . . . . .
I2 I 0.20102(2) 0.49492(9) 0.60831(2) 0.02588(11) Uani 1 1 d . . . . .
N2 N 0.5670(2) 0.4352(10) 0.5468(3) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.5064(3) 0.1864(12) 0.6259(3) 0.0143(13) Uani 1 1 d . . . . .
I3 I 1.04934(2) 0.46484(9) 0.39341(2) 0.02516(11) Uani 1 1 d . . . . .
N3 N 0.6844(2) 0.5885(11) 0.4564(3) 0.0178(12) Uani 1 1 d . . . . .
C3 C 0.5363(3) -0.0225(12) 0.6101(3) 0.0155(13) Uani 1 1 d . . . . .
H3 H 0.537317 -0.069484 0.570927 0.019 Uiso 1 1 calc R U . . .
I4 I 0.65183(2) 1.32674(9) 0.23250(2) 0.02917(12) Uani 1 1 d . . . . .
N4 N 0.7457(2) 0.5641(10) 0.4620(2) 0.0164(12) Uani 1 1 d . . . . .
C4 C 0.5650(3) -0.1646(12) 0.6510(3) 0.0176(14) Uani 1 1 d . . . . .
H4 H 0.584296 -0.310587 0.640116 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5648(3) -0.0896(13) 0.7075(3) 0.0201(15) Uani 1 1 d . . . . .
C6 C 0.5340(3) 0.1148(14) 0.7244(3) 0.0251(16) Uani 1 1 d . . . . .
H6 H 0.533198 0.161292 0.763666 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5041(3) 0.2515(13) 0.6836(3) 0.0204(15) Uani 1 1 d . . . . .
H7 H 0.482047 0.389824 0.695055 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4118(3) 0.3701(11) 0.5840(3) 0.0125(13) Uani 1 1 d . . . . .
C9 C 0.3778(3) 0.1975(12) 0.6117(3) 0.0172(14) Uani 1 1 d . . . . .
H9 H 0.396040 0.058525 0.627982 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3170(3) 0.2273(12) 0.6156(3) 0.0190(15) Uani 1 1 d . . . . .
H10 H 0.293417 0.107557 0.633822 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2913(3) 0.4314(13) 0.5928(3) 0.0183(15) Uani 1 1 d . . . . .
C12 C 0.3242(3) 0.6030(12) 0.5635(3) 0.0182(14) Uani 1 1 d . . . . .
H12 H 0.305576 0.740382 0.546761 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3849(3) 0.5702(12) 0.5589(3) 0.0169(14) Uani 1 1 d . . . . .
H13 H 0.408128 0.685152 0.538570 0.020 Uiso 1 1 calc R U . . .
C14 C 0.5934(3) 0.5157(12) 0.5017(3) 0.0162(14) Uani 1 1 d . . . . .
H14 H 0.571550 0.573574 0.469656 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6574(3) 0.5153(12) 0.5012(3) 0.0174(14) Uani 1 1 d . . . . .
H15 H 0.678943 0.461463 0.533777 0.021 Uiso 1 1 calc R U . . .
C16 C 0.7755(3) 0.6747(12) 0.4226(3) 0.0155(14) Uani 1 1 d . . . . .
C17 C 0.8400(3) 0.6332(12) 0.4203(3) 0.0142(13) Uani 1 1 d . . . . .
C18 C 0.8650(3) 0.4247(13) 0.4447(3) 0.0184(14) Uani 1 1 d . . . . .
H18 H 0.840703 0.313803 0.465129 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9255(3) 0.3789(13) 0.4393(3) 0.0178(14) Uani 1 1 d . . . . .
H19 H 0.942585 0.237732 0.455709 0.021 Uiso 1 1 calc R U . . .
C20 C 0.9602(3) 0.5451(12) 0.4092(3) 0.0183(15) Uani 1 1 d . . . . .
C21 C 0.9369(3) 0.7571(12) 0.3874(3) 0.0182(14) Uani 1 1 d . . . . .
H21 H 0.961540 0.872146 0.368771 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8770(3) 0.7989(12) 0.3933(3) 0.0168(13) Uani 1 1 d . . . . .
H22 H 0.860699 0.944763 0.378451 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7487(3) 0.8349(12) 0.3781(3) 0.0141(13) Uani 1 1 d . . . . .
C24 C 0.7168(3) 1.0410(12) 0.3932(4) 0.0171(13) Uani 1 1 d . . . . .
H24 H 0.713015 1.082598 0.432590 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6905(3) 1.1865(13) 0.3522(3) 0.0188(15) Uani 1 1 d . . . . .
H25 H 0.669596 1.329000 0.362917 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6953(3) 1.1191(13) 0.2949(3) 0.0182(15) Uani 1 1 d . . . . .
C27 C 0.7282(3) 0.9195(12) 0.2787(3) 0.0217(16) Uani 1 1 d . . . . .
H27 H 0.732536 0.879782 0.239301 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7547(3) 0.7786(13) 0.3201(3) 0.0185(14) Uani 1 1 d . . . . .
H28 H 0.777394 0.641405 0.309019 0.022 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
I1 C5 2.093(7) . ?
N1 C1 1.301(8) . ?
N1 N2 1.404(7) . ?
C1 C2 1.475(9) . ?
C1 C8 1.496(9) . ?
I2 C11 2.105(6) . ?
N2 C14 1.289(9) . ?
C2 C3 1.386(9) . ?
C2 C7 1.393(10) . ?
I3 C20 2.098(6) . ?
N3 C15 1.276(9) . ?
N3 N4 1.399(7) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
I4 C26 2.096(7) . ?
N4 C16 1.294(9) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(10) . ?
C6 C7 1.390(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.383(9) . ?
C8 C13 1.390(9) . ?
C9 C10 1.387(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(10) . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.448(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.476(9) . ?
C16 C23 1.491(9) . ?
C17 C22 1.391(9) . ?
C17 C18 1.402(9) . ?
C18 C19 1.396(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(10) . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(9) . ?
C23 C28 1.394(9) . ?
C24 C25 1.383(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(10) . ?
C27 C28 1.376(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
C1 N1 N2 112.3(6) . . ?
N1 C1 C2 124.6(6) . . ?
N1 C1 C8 116.5(6) . . ?
C2 C1 C8 119.0(6) . . ?
C14 N2 N1 111.3(6) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 120.1(6) . . ?
C15 N3 N4 111.5(6) . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C16 N4 N3 113.9(6) . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 I1 119.0(5) . . ?
C6 C5 I1 119.8(5) . . ?
C5 C6 C7 119.4(7) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 119.9(6) . . ?
C9 C8 C1 119.3(6) . . ?
C13 C8 C1 120.8(6) . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 I2 118.7(5) . . ?
C12 C11 I2 119.5(5) . . ?
C11 C12 C13 118.6(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 120.3(6) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N2 C14 C15 118.0(6) . . ?
N2 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N3 C15 C14 118.9(6) . . ?
N3 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N4 C16 C17 117.9(6) . . ?
N4 C16 C23 124.1(6) . . ?
C17 C16 C23 118.0(6) . . ?
C22 C17 C18 118.6(6) . . ?
C22 C17 C16 120.6(6) . . ?
C18 C17 C16 120.8(6) . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 118.5(6) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 I3 118.8(5) . . ?
C19 C20 I3 119.4(5) . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 121.8(6) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C24 C23 C28 118.6(6) . . ?
C24 C23 C16 121.3(6) . . ?
C28 C23 C16 120.2(6) . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 I4 119.9(5) . . ?
C25 C26 I4 118.9(5) . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_DIBHG-II
_database_code_depnum_ccdc_archive 'CCDC 2425021'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C28 H18 I4 N4'
_chemical_formula_weight         918.06

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9279(7)
_cell_length_b                   9.8606(9)
_cell_length_c                   10.2238(8)
_cell_angle_alpha                103.116(2)
_cell_angle_beta                 111.147(2)
_cell_angle_gamma                98.956(3)
_cell_volume                     700.70(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.471
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18921
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.000
_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             3487
_reflns_number_gt                3093
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+1.2115P] 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         3487
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.25333(3) 0.28375(2) -0.09914(2) 0.02439(6) Uani 1 1 d . . . . .
I2 I 0.01151(3) 0.80882(2) 0.85159(2) 0.02652(6) Uani 1 1 d . . . . .
N2 N 0.7787(3) 0.8958(2) 0.4645(2) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.6694(3) 0.9053(2) 0.5465(2) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.1761(4) 0.8058(3) 0.7304(3) 0.0183(5) Uani 1 1 d . . . . .
C14 C 0.9326(3) 0.9949(3) 0.5324(3) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.3397(4) 0.4546(3) 0.0951(3) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.3983(3) 0.8035(3) 0.5722(3) 0.0138(5) Uani 1 1 d . . . . .
C3 C 0.5349(4) 0.5653(3) 0.3512(3) 0.0165(5) Uani 1 1 d . . . . .
H3 H 0.628262 0.563456 0.440296 0.020 Uiso 1 1 calc R U . . .
C9 C 0.4605(4) 0.9042(3) 0.7119(3) 0.0168(5) Uani 1 1 d . . . . .
H9 H 0.579859 0.971575 0.753583 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5178(3) 0.8023(3) 0.4894(3) 0.0132(5) Uani 1 1 d . . . . .
C4 C 0.4579(3) 0.6824(3) 0.3505(3) 0.0134(5) Uani 1 1 d . . . . .
C13 C 0.2236(3) 0.7040(3) 0.5145(3) 0.0165(5) Uani 1 1 d . . . . .
H13 H 0.180224 0.634734 0.420215 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4774(4) 0.4511(3) 0.2238(3) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.531358 0.371609 0.224649 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2601(4) 0.5697(3) 0.0920(3) 0.0174(5) Uani 1 1 d . . . . .
H6 H 0.165462 0.570477 0.003091 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3484(4) 0.9060(3) 0.7894(3) 0.0182(5) Uani 1 1 d . . . . .
H10 H 0.389775 0.975955 0.882987 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3197(4) 0.6838(3) 0.2199(3) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.265989 0.763364 0.218506 0.019 Uiso 1 1 calc R U . . .
C12 C 0.1121(4) 0.7050(3) 0.5932(3) 0.0188(5) Uani 1 1 d . . . . .
H12 H -0.006611 0.637089 0.552969 0.023 Uiso 1 1 calc R U . . .
H1 H 0.961(4) 1.062(3) 0.622(3) 0.013(7) Uiso 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
I1 C1 2.096(2) . ?
I2 C11 2.098(2) . ?
N2 C14 1.279(3) . ?
N2 N1 1.405(3) . ?
N1 C7 1.289(3) . ?
C11 C12 1.382(4) . ?
C11 C10 1.386(4) . ?
C14 C14 1.449(5) 2_776 ?
C14 H1 0.93(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.386(4) . ?
C8 C13 1.398(3) . ?
C8 C9 1.401(3) . ?
C8 C7 1.481(3) . ?
C3 C2 1.385(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C7 C4 1.489(3) . ?
C4 C5 1.393(3) . ?
C13 C12 1.393(3) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C6 C5 1.385(4) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?

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
C14 N2 N1 110.3(2) . . ?
C7 N1 N2 113.6(2) . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 I2 120.0(2) . . ?
C10 C11 I2 119.24(19) . . ?
N2 C14 C14 119.6(3) . 2_776 ?
N2 C14 H1 122.2(18) . . ?
C14 C14 H1 118.1(18) 2_776 . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 I1 119.39(19) . . ?
C2 C1 I1 119.38(19) . . ?
C13 C8 C9 118.7(2) . . ?
C13 C8 C7 121.1(2) . . ?
C9 C8 C7 120.1(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N1 C7 C8 116.4(2) . . ?
N1 C7 C4 125.1(2) . . ?
C8 C7 C4 118.4(2) . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 C7 120.1(2) . . ?
C5 C4 C7 120.6(2) . . ?
C12 C13 C8 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_NMBB-I
_database_code_depnum_ccdc_archive 'CCDC 2425031'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C40 H34 N4 O2'
_chemical_formula_weight         602.71

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

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

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

_cell_length_a                   11.111(3)
_cell_length_b                   11.120(4)
_cell_length_c                   13.583(4)
_cell_angle_alpha                75.672(9)
_cell_angle_beta                 74.720(8)
_cell_angle_gamma                83.333(11)
_cell_volume                     1566.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.264
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32520
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         28.693
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7777
_reflns_number_gt                6631
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.1400P] 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       0.0125(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7777
_refine_ls_number_parameters     592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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 -0.01667(13) 0.22921(13) 0.52454(12) 0.0432(3) Uani 1 1 d . . . . .
N1 N 0.50426(13) 0.80065(13) 0.37832(12) 0.0305(3) Uani 1 1 d . . . . .
C1 C -0.0611(2) 0.1340(2) 0.61701(19) 0.0527(6) Uani 1 1 d . . . . .
H1A H 0.009303 0.077609 0.633109 0.079 Uiso 1 1 calc R U . . .
H1B H -0.122875 0.087037 0.604629 0.079 Uiso 1 1 calc R U . . .
H1C H -0.099755 0.172604 0.676158 0.079 Uiso 1 1 calc R U . . .
O2 O 1.43458(12) 0.54189(14) 0.10936(11) 0.0431(3) Uani 1 1 d . . . . .
N2 N 0.59034(13) 0.88221(13) 0.38049(11) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.0656(2) 0.3021(2) 0.5382(2) 0.0265(5) Uani 0.781(3) 1 d . . P A 3
N3 N 0.59386(12) 0.95134(13) 0.12510(11) 0.0277(3) Uani 1 1 d . . . . .
C3 C 0.1065(2) 0.3965(2) 0.4517(2) 0.0259(5) Uani 0.781(3) 1 d . . P A 3
H3 H 0.076052 0.405975 0.390935 0.031 Uiso 0.781(3) 1 calc R U P A 3
N4 N 0.71760(13) 0.90801(15) 0.11807(11) 0.0317(3) Uani 1 1 d . . . . .
C4 C 0.1931(2) 0.4791(2) 0.45297(17) 0.0232(5) Uani 0.781(3) 1 d . . P A 3
C5 C 0.2404(2) 0.5764(2) 0.36460(15) 0.0278(5) Uani 0.781(3) 1 d . . P A 3
H5 H 0.210405 0.588704 0.303302 0.033 Uiso 0.781(3) 1 calc R U P A 3
C6 C 0.3281(2) 0.6521(2) 0.36650(16) 0.0274(5) Uani 0.781(3) 1 d . . P A 3
H6 H 0.358837 0.715260 0.306323 0.033 Uiso 0.781(3) 1 calc R U P A 3
C7 C 0.3742(2) 0.6372(2) 0.4588(2) 0.0223(5) Uani 0.781(3) 1 d . . P A 3
C8 C 0.32705(19) 0.5451(2) 0.54588(17) 0.0237(5) Uani 0.781(3) 1 d . . P A 3
H8 H 0.355262 0.536160 0.607659 0.028 Uiso 0.781(3) 1 calc R U P A 3
C9 C 0.2376(4) 0.4635(4) 0.5455(4) 0.0223(8) Uani 0.781(3) 1 d . . P A 3
C10 C 0.1931(2) 0.3667(2) 0.63224(16) 0.0302(5) Uani 0.781(3) 1 d . . P A 3
H10 H 0.221903 0.356616 0.693898 0.036 Uiso 0.781(3) 1 calc R U P A 3
C11 C 0.1095(2) 0.2866(2) 0.6302(2) 0.0311(5) Uani 0.781(3) 1 d . . P A 3
H11 H 0.081084 0.221575 0.689480 0.037 Uiso 0.781(3) 1 calc R U P A 3
C12 C 0.47004(16) 0.71847(15) 0.46494(15) 0.0316(4) Uani 1 1 d . . . . .
C13 C 0.51760(18) 0.70478(17) 0.56147(14) 0.0362(4) Uani 1 1 d . . . . .
H13A H 0.589833 0.755662 0.544406 0.054 Uiso 1 1 calc R U . . .
H13B H 0.542534 0.617401 0.586578 0.054 Uiso 1 1 calc R U . . .
H13C H 0.451393 0.732369 0.616210 0.054 Uiso 1 1 calc R U . . .
C14 C 0.60908(14) 0.97190(15) 0.29684(12) 0.0233(3) Uani 1 1 d . . . . .
C15 C 0.69199(14) 1.07078(15) 0.28839(12) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.71886(16) 1.16663(16) 0.19756(13) 0.0294(4) Uani 1 1 d . . . . .
H16 H 0.688046 1.165097 0.138972 0.035 Uiso 1 1 calc R U . . .
C17 C 0.79017(17) 1.26366(17) 0.19278(14) 0.0333(4) Uani 1 1 d . . . . .
H17 H 0.808218 1.327928 0.131028 0.040 Uiso 1 1 calc R U . . .
C18 C 0.83496(15) 1.26650(17) 0.27834(14) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.881998 1.333809 0.275725 0.039 Uiso 1 1 calc R U . . .
C19 C 0.81097(16) 1.17051(17) 0.36835(14) 0.0330(4) Uani 1 1 d . . . . .
H19 H 0.843057 1.172176 0.426256 0.040 Uiso 1 1 calc R U . . .
C20 C 0.74087(15) 1.07315(16) 0.37369(13) 0.0288(3) Uani 1 1 d . . . . .
H20 H 0.725612 1.007816 0.434857 0.035 Uiso 1 1 calc R U . . .
C21 C 0.54230(14) 0.98523(15) 0.21000(12) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.41407(15) 1.04235(15) 0.22366(12) 0.0251(3) Uani 1 1 d . . . . .
C23 C 0.35913(16) 1.08315(16) 0.31439(13) 0.0291(3) Uani 1 1 d . . . . .
H23 H 0.403425 1.073238 0.367167 0.035 Uiso 1 1 calc R U . . .
C24 C 0.23988(16) 1.13826(17) 0.32813(14) 0.0343(4) Uani 1 1 d . . . . .
H24 H 0.202948 1.167278 0.390088 0.041 Uiso 1 1 calc R U . . .
C25 C 0.17297(16) 1.15182(17) 0.25210(15) 0.0351(4) Uani 1 1 d . . . . .
H25 H 0.090692 1.189359 0.262682 0.042 Uiso 1 1 calc R U . . .
C26 C 0.22587(16) 1.11100(17) 0.16192(14) 0.0342(4) Uani 1 1 d . . . . .
H26 H 0.180298 1.119821 0.110148 0.041 Uiso 1 1 calc R U . . .
C27 C 0.34599(16) 1.05692(16) 0.14694(13) 0.0302(4) Uani 1 1 d . . . . .
H27 H 0.382960 1.029326 0.084297 0.036 Uiso 1 1 calc R U . . .
C28 C 0.74430(17) 0.79553(18) 0.10914(13) 0.0331(4) Uani 1 1 d . . . . .
C29 C 0.6488(2) 0.7100(2) 0.11295(17) 0.0485(5) Uani 1 1 d . . . . .
H29A H 0.613699 0.668247 0.185898 0.073 Uiso 1 1 calc R U . . .
H29B H 0.687899 0.647787 0.072589 0.073 Uiso 1 1 calc R U . . .
H29C H 0.582022 0.757694 0.082865 0.073 Uiso 1 1 calc R U . . .
C30 C 0.8864(4) 0.7681(4) 0.0965(3) 0.0228(7) Uani 0.623(3) 1 d . . P B 1
C31 C 0.9343(3) 0.6485(3) 0.10146(19) 0.0247(6) Uani 0.623(3) 1 d . . P B 1
H31 H 0.879704 0.585776 0.107780 0.030 Uiso 0.623(3) 1 calc R U P B 1
C32 C 1.0622(6) 0.6142(9) 0.0976(7) 0.0260(12) Uani 0.623(3) 1 d . . P B 1
C33 C 1.1121(3) 0.4916(2) 0.1095(2) 0.0308(6) Uani 0.623(3) 1 d . . P B 1
H33 H 1.059476 0.427056 0.116073 0.037 Uiso 0.623(3) 1 calc R U P B 1
C34 C 1.2345(3) 0.4616(3) 0.1121(2) 0.0319(6) Uani 0.623(3) 1 d . . P B 1
H34 H 1.265742 0.377461 0.120483 0.038 Uiso 0.623(3) 1 calc R U P B 1
C35 C 1.3143(5) 0.5569(4) 0.1021(3) 0.0282(9) Uani 0.623(3) 1 d . . P B 1
C36 C 1.2702(3) 0.6796(4) 0.0866(2) 0.0271(6) Uani 0.623(3) 1 d . . P B 1
H36 H 1.325644 0.743028 0.076146 0.033 Uiso 0.623(3) 1 calc R U P B 1
C37 C 1.1437(3) 0.7118(3) 0.0861(2) 0.0246(6) Uani 0.623(3) 1 d . . P B 1
C38 C 1.0928(3) 0.8368(2) 0.0772(2) 0.0291(6) Uani 0.623(3) 1 d . . P B 1
H38 H 1.146247 0.902031 0.066491 0.035 Uiso 0.623(3) 1 calc R U P B 1
C39 C 0.9693(3) 0.8637(3) 0.0839(2) 0.0286(6) Uani 0.623(3) 1 d . . P B 1
H39 H 0.936972 0.947184 0.080257 0.034 Uiso 0.623(3) 1 calc R U P B 1
C40 C 1.4664(2) 0.4122(2) 0.14494(18) 0.0564(6) Uani 1 1 d . . . . .
H40A H 1.406358 0.378363 0.210608 0.085 Uiso 1 1 calc R U . . .
H40B H 1.550640 0.402300 0.156667 0.085 Uiso 1 1 calc R U . . .
H40C H 1.463757 0.367527 0.091806 0.085 Uiso 1 1 calc R U . . .
C2A C 0.0688(8) 0.3362(10) 0.4932(9) 0.0229(19) Uiso 0.219(3) 1 d . . P A 4
C3A C 0.0867(7) 0.4244(8) 0.3960(7) 0.0264(16) Uani 0.219(3) 1 d . . P A 4
H3A H 0.043318 0.419195 0.345700 0.032 Uiso 0.219(3) 1 calc R U P A 4
C4A C 0.1665(7) 0.5169(7) 0.3753(5) 0.0234(16) Uani 0.219(3) 1 d . . P A 4
H4A H 0.178690 0.576214 0.310329 0.028 Uiso 0.219(3) 1 calc R U P A 4
C5A C 0.2316(8) 0.5251(9) 0.4504(7) 0.0268(19) Uani 0.219(3) 1 d . . P A 4
C6A C 0.3210(7) 0.6193(7) 0.4297(7) 0.0194(14) Uiso 0.219(3) 1 d . . P A 4
H6A H 0.336633 0.679725 0.365297 0.023 Uiso 0.219(3) 1 calc R U P A 4
C7A C 0.3828(8) 0.6190(8) 0.5055(7) 0.0223(18) Uani 0.219(3) 1 d . . P A 4
C8A C 0.3606(7) 0.5274(6) 0.6028(6) 0.0222(15) Uani 0.219(3) 1 d . . P A 4
H8A H 0.404841 0.528801 0.653565 0.027 Uiso 0.219(3) 1 calc R U P A 4
C9A C 0.2778(7) 0.4395(7) 0.6231(5) 0.0255(16) Uani 0.219(3) 1 d . . P A 4
H9A H 0.264943 0.379768 0.687898 0.031 Uiso 0.219(3) 1 calc R U P A 4
C10A C 0.2090(15) 0.4347(18) 0.5486(17) 0.030(4) Uani 0.219(3) 1 d . . P A 4
C11A C 0.1269(7) 0.3377(7) 0.5686(6) 0.0261(17) Uani 0.219(3) 1 d . . P A 4
H11A H 0.113457 0.276360 0.632488 0.031 Uiso 0.219(3) 1 calc R U P A 4
C30A C 0.8604(7) 0.7239(6) 0.1015(5) 0.0235(13) Uani 0.377(3) 1 d . . P B 2
C31A C 0.8803(5) 0.5923(5) 0.1091(4) 0.0292(10) Uani 0.377(3) 1 d . . P B 2
H31A H 0.811908 0.545156 0.114278 0.035 Uiso 0.377(3) 1 calc R U P B 2
C32A C 0.9954(4) 0.5334(4) 0.1089(3) 0.0291(10) Uani 0.377(3) 1 d . . P B 2
H32A H 1.007296 0.446632 0.112349 0.035 Uiso 0.377(3) 1 calc R U P B 2
C33A C 1.0980(10) 0.6040(17) 0.1035(12) 0.027(2) Uani 0.377(3) 1 d . . P B 2
C34A C 1.2187(4) 0.5380(5) 0.1073(3) 0.0278(10) Uani 0.377(3) 1 d . . P B 2
H34A H 1.230486 0.450756 0.113028 0.033 Uiso 0.377(3) 1 calc R U P B 2
C35A C 1.3133(7) 0.6084(7) 0.1021(6) 0.0291(15) Uani 0.377(3) 1 d . . P B 2
C36A C 1.2996(5) 0.7384(6) 0.0905(4) 0.0305(11) Uani 0.377(3) 1 d . . P B 2
H36A H 1.368724 0.783952 0.086428 0.037 Uiso 0.377(3) 1 calc R U P B 2
C37A C 1.1864(4) 0.7985(4) 0.0852(4) 0.0296(11) Uani 0.377(3) 1 d . . P B 2
H37A H 1.177553 0.886269 0.076210 0.036 Uiso 0.377(3) 1 calc R U P B 2
C38A C 1.0818(6) 0.7320(5) 0.0927(4) 0.0266(11) Uani 0.377(3) 1 d . . P B 2
C39A C 0.9600(6) 0.7907(5) 0.0928(3) 0.0253(10) Uani 0.377(3) 1 d . . P B 2
H39A H 0.948109 0.877983 0.086655 0.030 Uiso 0.377(3) 1 calc R U P B 2


_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 C2 1.365(3) . ?
O1 C1 1.442(3) . ?
O1 C2A 1.516(11) . ?
N1 C12 1.295(2) . ?
N1 N2 1.4027(19) . ?
O2 C35 1.354(5) . ?
O2 C40 1.437(3) . ?
O2 C35A 1.475(8) . ?
N2 C14 1.301(2) . ?
C2 C3 1.381(3) . ?
C2 C11 1.422(4) . ?
N3 C21 1.272(2) . ?
N3 N4 1.3898(19) . ?
C3 C4 1.411(4) . ?
N4 C28 1.279(2) . ?
C4 C5 1.430(3) . ?
C4 C9 1.433(5) . ?
C5 C6 1.368(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.385(3) . ?
C7 C12 1.505(3) . ?
C8 C9 1.424(4) . ?
C9 C10 1.407(5) . ?
C10 C11 1.369(3) . ?
C12 C7A 1.461(9) . ?
C12 C13 1.506(3) . ?
C14 C15 1.479(2) . ?
C14 C21 1.521(2) . ?
C15 C16 1.406(2) . ?
C15 C20 1.410(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.388(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.382(2) . ?
C21 C22 1.475(2) . ?
C22 C23 1.383(2) . ?
C22 C27 1.410(2) . ?
C23 C24 1.380(2) . ?
C24 C25 1.394(3) . ?
C25 C26 1.373(3) . ?
C26 C27 1.384(2) . ?
C28 C30A 1.429(7) . ?
C28 C29 1.488(3) . ?
C28 C30 1.545(4) . ?
C30 C31 1.367(5) . ?
C30 C39 1.436(5) . ?
C31 C32 1.419(6) . ?
C32 C33 1.398(10) . ?
C32 C37 1.447(9) . ?
C33 C34 1.369(4) . ?
C34 C35 1.417(5) . ?
C35 C36 1.379(4) . ?
C36 C37 1.411(5) . ?
C37 C38 1.427(4) . ?
C38 C39 1.353(4) . ?
C2A C11A 1.351(12) . ?
C2A C3A 1.418(13) . ?
C3A C4A 1.364(10) . ?
C4A C5A 1.421(12) . ?
C5A C10A 1.44(2) . ?
C5A C6A 1.453(13) . ?
C6A C7A 1.379(11) . ?
C7A C8A 1.437(11) . ?
C8A C9A 1.348(10) . ?
C9A C10A 1.43(2) . ?
C10A C11A 1.421(15) . ?
C30A C39A 1.367(7) . ?
C30A C31A 1.436(7) . ?
C31A C32A 1.368(6) . ?
C32A C33A 1.434(14) . ?
C33A C38A 1.389(19) . ?
C33A C34A 1.459(11) . ?
C34A C35A 1.359(10) . ?
C35A C36A 1.410(8) . ?
C36A C37A 1.365(7) . ?
C37A C38A 1.416(7) . ?
C38A C39A 1.432(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 112.50(19) . . ?
C1 O1 C2A 136.9(4) . . ?
C12 N1 N2 114.33(15) . . ?
C35 O2 C40 109.6(2) . . ?
C40 O2 C35A 131.0(3) . . ?
C14 N2 N1 111.56(13) . . ?
O1 C2 C3 113.6(2) . . ?
O1 C2 C11 125.7(2) . . ?
C3 C2 C11 120.7(2) . . ?
C21 N3 N4 113.38(13) . . ?
C2 C3 C4 120.5(2) . . ?
C28 N4 N3 116.68(15) . . ?
C3 C4 C5 122.5(2) . . ?
C3 C4 C9 118.9(3) . . ?
C5 C4 C9 118.5(3) . . ?
C6 C5 C4 121.4(2) . . ?
C5 C6 C7 120.7(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 118.7(2) . . ?
C6 C7 C12 122.7(2) . . ?
C7 C8 C9 121.9(3) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 C4 119.0(3) . . ?
C8 C9 C4 118.9(3) . . ?
C11 C10 C9 121.8(3) . . ?
C10 C11 C2 119.2(2) . . ?
N1 C12 C7A 136.7(4) . . ?
N1 C12 C7 111.68(19) . . ?
N1 C12 C13 125.15(16) . . ?
C7A C12 C13 98.1(4) . . ?
C7 C12 C13 123.16(18) . . ?
N2 C14 C15 118.99(14) . . ?
N2 C14 C21 122.94(14) . . ?
C15 C14 C21 117.92(14) . . ?
C16 C15 C20 118.93(15) . . ?
C16 C15 C14 120.85(14) . . ?
C20 C15 C14 120.16(14) . . ?
C17 C16 C15 120.53(16) . . ?
C18 C17 C16 119.92(16) . . ?
C17 C18 C19 120.11(16) . . ?
C20 C19 C18 120.44(16) . . ?
C19 C20 C15 120.04(16) . . ?
N3 C21 C22 118.75(14) . . ?
N3 C21 C14 122.42(14) . . ?
C22 C21 C14 118.81(13) . . ?
C23 C22 C27 119.02(15) . . ?
C23 C22 C21 118.97(14) . . ?
C27 C22 C21 122.01(14) . . ?
C24 C23 C22 119.89(16) . . ?
C23 C24 C25 120.74(16) . . ?
C26 C25 C24 120.07(16) . . ?
C25 C26 C27 119.58(17) . . ?
C26 C27 C22 120.69(16) . . ?
N4 C28 C30A 130.4(3) . . ?
N4 C28 C29 123.13(17) . . ?
C30A C28 C29 106.4(3) . . ?
N4 C28 C30 108.6(2) . . ?
C29 C28 C30 128.3(2) . . ?
C31 C30 C39 118.8(3) . . ?
C31 C30 C28 119.1(3) . . ?
C39 C30 C28 122.0(3) . . ?
C30 C31 C32 122.6(5) . . ?
C33 C32 C31 123.9(7) . . ?
C33 C32 C37 118.5(4) . . ?
C31 C32 C37 117.6(7) . . ?
C34 C33 C32 122.0(4) . . ?
C33 C34 C35 119.7(3) . . ?
O2 C35 C36 112.9(4) . . ?
O2 C35 C34 126.8(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C37 120.7(4) . . ?
C36 C37 C38 122.3(3) . . ?
C36 C37 C32 118.8(4) . . ?
C38 C37 C32 118.9(4) . . ?
C39 C38 C37 120.9(3) . . ?
C38 C39 C30 121.1(3) . . ?
C11A C2A C3A 123.7(10) . . ?
C11A C2A O1 112.2(9) . . ?
C3A C2A O1 124.2(7) . . ?
C4A C3A C2A 119.5(8) . . ?
C3A C4A C5A 120.5(8) . . ?
C4A C5A C10A 118.0(10) . . ?
C4A C5A C6A 122.1(8) . . ?
C10A C5A C6A 119.8(9) . . ?
C7A C6A C5A 118.5(8) . . ?
C6A C7A C8A 121.2(8) . . ?
C6A C7A C12 108.1(7) . . ?
C8A C7A C12 130.6(8) . . ?
C9A C8A C7A 120.9(7) . . ?
C8A C9A C10A 121.2(9) . . ?
C11A C10A C9A 120.6(16) . . ?
C11A C10A C5A 120.9(14) . . ?
C9A C10A C5A 118.3(10) . . ?
C2A C11A C10A 117.4(12) . . ?
C39A C30A C28 113.8(5) . . ?
C39A C30A C31A 118.6(6) . . ?
C28 C30A C31A 127.4(5) . . ?
C32A C31A C30A 121.4(5) . . ?
C31A C32A C33A 119.3(7) . . ?
C38A C33A C32A 120.1(8) . . ?
C38A C33A C34A 121.8(10) . . ?
C32A C33A C34A 118.1(13) . . ?
C35A C34A C33A 116.2(8) . . ?
C34A C35A C36A 123.2(7) . . ?
C34A C35A O2 116.6(6) . . ?
C36A C35A O2 120.2(6) . . ?
C37A C36A C35A 119.5(6) . . ?
C36A C37A C38A 121.1(5) . . ?
C33A C38A C37A 118.2(6) . . ?
C33A C38A C39A 119.0(6) . . ?
C37A C38A C39A 122.8(5) . . ?
C30A C39A C38A 121.5(6) . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_EIBHB-III
_database_code_depnum_ccdc_archive 'CCDC 2425024'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C38 H42 I2 N6'
_chemical_formula_weight         836.57

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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.4420(9)
_cell_length_b                   11.5769(9)
_cell_length_c                   14.7255(12)
_cell_angle_alpha                105.644(3)
_cell_angle_beta                 95.194(3)
_cell_angle_gamma                90.202(3)
_cell_volume                     1869.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.716
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56555
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9351
_reflns_number_gt                6559
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+4.4107P] 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         9351
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT971_EIBHB-III           
;
PROBLEM: Check Calcd Resid. Dens.  1.12Ang From I1              2.96 eA-3  
RESPONSE:The data for this structure were collected at room temperature.
Disorder of the atoms has been observed due to large thermal vibration.
;
# end Validation Reply Form

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
I2 I 0.77427(4) 1.49097(4) 1.10270(3) 0.08857(19) Uani 1 1 d . . . . .
I1 I -0.03497(3) 1.02686(6) 0.75467(4) 0.1095(2) Uani 1 1 d . . . . .
N1 N 0.5784(3) 1.0470(3) 0.6881(3) 0.0456(8) Uani 1 1 d . . . . .
N2 N 0.5146(3) 0.9613(3) 0.6150(2) 0.0435(7) Uani 1 1 d . . . . .
N3 N 0.5728(3) 0.7223(3) 0.4267(2) 0.0443(7) Uani 1 1 d . . . . .
N4 N 0.5072(3) 0.6317(3) 0.3600(2) 0.0462(8) Uani 1 1 d . . . . .
C29 C 0.4767(4) 0.4305(3) 0.2743(3) 0.0418(8) Uani 1 1 d . . . . .
N5 N 0.9411(4) 0.4017(4) 0.5661(3) 0.0624(10) Uani 1 1 d . . . . .
C18 C 0.5453(4) 0.5238(3) 0.3479(3) 0.0407(8) Uani 1 1 d . . . . .
C22 C 0.8438(4) 0.4294(4) 0.5142(3) 0.0479(9) Uani 1 1 d . . . . .
C15 C 0.5768(3) 0.8943(3) 0.5547(3) 0.0410(8) Uani 1 1 d . . . . .
C7 C 0.5125(3) 1.1080(4) 0.7490(3) 0.0417(8) Uani 1 1 d . . . . .
C8 C 0.5713(4) 1.2022(4) 0.8292(3) 0.0445(9) Uani 1 1 d . . . . .
C21 C 0.7582(4) 0.5081(4) 0.5567(3) 0.0501(10) Uani 1 1 d . . . . .
H21 H 0.765817 0.540730 0.622052 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6463(4) 0.4904(4) 0.4053(3) 0.0424(8) Uani 1 1 d . . . . .
C16 C 0.5103(3) 0.7989(3) 0.4812(3) 0.0402(8) Uani 1 1 d . . . . .
C30 C 0.4034(4) 0.4596(4) 0.2038(3) 0.0496(10) Uani 1 1 d . . . . .
H30 H 0.404364 0.538381 0.199798 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3243(4) 0.2569(4) 0.1428(3) 0.0543(11) Uani 1 1 d . . . . .
C34 C 0.4712(4) 0.3111(4) 0.2776(3) 0.0494(10) Uani 1 1 d . . . . .
H34 H 0.518595 0.287606 0.323770 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6639(4) 0.5376(4) 0.5036(3) 0.0452(9) Uani 1 1 d . . . . .
H20 H 0.609996 0.590761 0.534032 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3832(4) 1.0870(4) 0.7460(3) 0.0448(9) Uani 1 1 d . . . . .
N6 N 0.2493(5) 0.1724(4) 0.0781(4) 0.0781(14) Uani 1 1 d . . . . .
C10 C 0.7458(4) 1.3181(4) 0.9068(3) 0.0545(10) Uani 1 1 d . . . . .
H10 H 0.824103 1.339563 0.906128 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6879(4) 1.2364(4) 0.8295(3) 0.0486(9) Uani 1 1 d . . . . .
H9 H 0.727770 1.203522 0.776631 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3392(4) 0.9792(4) 0.7536(4) 0.0578(11) Uani 1 1 d . . . . .
H3 H 0.390064 0.918157 0.758389 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7296(4) 0.4106(4) 0.3635(3) 0.0460(9) Uani 1 1 d . . . . .
H24 H 0.720431 0.376353 0.298379 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3297(5) 0.3769(4) 0.1398(3) 0.0570(11) Uani 1 1 d . . . . .
H31 H 0.282637 0.400693 0.093572 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8247(4) 0.3810(4) 0.4158(3) 0.0486(9) Uani 1 1 d . . . . .
H23 H 0.878051 0.327322 0.385054 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6868(4) 1.3675(4) 0.9845(3) 0.0535(10) Uani 1 1 d . . . . .
C5 C 0.3062(4) 1.1759(5) 0.7373(4) 0.0590(11) Uani 1 1 d . . . . .
H5 H 0.334976 1.248669 0.731662 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3796(4) 0.7907(4) 0.4777(4) 0.0522(10) Uani 1 1 d . . . . .
H17A H 0.346603 0.767691 0.412928 0.078 Uiso 1 1 calc R U . . .
H17B H 0.350712 0.867341 0.509484 0.078 Uiso 1 1 calc R U . . .
H17C H 0.357581 0.731836 0.508623 0.078 Uiso 1 1 calc R U . . .
C33 C 0.3968(4) 0.2270(4) 0.2137(4) 0.0544(11) Uani 1 1 d . . . . .
H33 H 0.395122 0.148401 0.218262 0.065 Uiso 1 1 calc R U . . .
C1 C 0.1448(4) 1.0517(6) 0.7461(4) 0.0645(14) Uani 1 1 d . . . . .
C2 C 0.2191(5) 0.9615(5) 0.7541(4) 0.0699(15) Uani 1 1 d . . . . .
H2 H 0.189425 0.889155 0.759718 0.084 Uiso 1 1 calc R U . . .
C26 C 1.0171(5) 0.3077(6) 0.5246(5) 0.0699(14) Uani 1 1 d . . . . .
C6 C 0.1872(5) 1.1575(6) 0.7369(4) 0.0689(14) Uani 1 1 d . . . . .
H6 H 0.135740 1.217414 0.730400 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7072(4) 0.9015(5) 0.5554(4) 0.0719(16) Uani 1 1 d . . . . .
H14A H 0.736138 0.978876 0.593675 0.108 Uiso 1 1 calc R U . . .
H14B H 0.727709 0.890061 0.491817 0.108 Uiso 1 1 calc R U . . .
H14C H 0.741607 0.840208 0.581068 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5138(5) 1.2566(5) 0.9088(4) 0.0641(13) Uani 1 1 d . . . . .
H13 H 0.434917 1.237560 0.909611 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5712(5) 1.3381(5) 0.9860(4) 0.0662(14) Uani 1 1 d . . . . .
H12 H 0.531786 1.372791 1.038804 0.079 Uiso 1 1 calc R U . . .
C28 C 0.9632(5) 0.4591(7) 0.6666(4) 0.0734(15) Uani 1 1 d . . . . .
C25 C 0.9686(6) 0.1816(6) 0.5105(5) 0.0827(17) Uani 1 1 d . . . . .
H25A H 0.948250 0.172088 0.569982 0.124 Uiso 1 1 calc R U . . .
H25B H 1.026829 0.124785 0.486570 0.124 Uiso 1 1 calc R U . . .
H25C H 0.899874 0.167903 0.466046 0.124 Uiso 1 1 calc R U . . .
C36 C 0.1712(7) 0.2038(7) 0.0096(6) 0.106(3) Uani 1 1 d . . . . .
H36A H 0.153816 0.133356 -0.043362 0.128 Uiso 1 1 calc R U . . .
H36B H 0.209808 0.263262 -0.013818 0.128 Uiso 1 1 calc R U . . .
C38 C 0.2546(7) 0.0460(6) 0.0769(5) 0.0856(19) Uani 1 1 d . . . . .
H38A H 0.273330 0.039832 0.141010 0.103 Uiso 1 1 calc R U . . .
H38B H 0.178338 0.007150 0.053595 0.103 Uiso 1 1 calc R U . . .
C27 C 0.9004(6) 0.3997(7) 0.7271(5) 0.0862(18) Uani 1 1 d . . . . .
H27A H 0.817232 0.402919 0.712397 0.129 Uiso 1 1 calc R U . . .
H27B H 0.920932 0.440568 0.792598 0.129 Uiso 1 1 calc R U . . .
H27C H 0.922748 0.317537 0.715177 0.129 Uiso 1 1 calc R U . . .
C35 C 0.0591(10) 0.2524(12) 0.0448(12) 0.200(7) Uani 1 1 d . . . . .
H35A H 0.008373 0.187662 0.047914 0.300 Uiso 1 1 calc R U . . .
H35B H 0.021812 0.294327 0.002525 0.300 Uiso 1 1 calc R U . . .
H35C H 0.074598 0.306795 0.106854 0.300 Uiso 1 1 calc R U . . .
C37 C 0.3407(13) -0.0141(9) 0.0185(7) 0.151(5) Uani 1 1 d . . . . .
H37A H 0.341582 0.016515 -0.035888 0.227 Uiso 1 1 calc R U . . .
H37B H 0.321898 -0.098610 -0.001822 0.227 Uiso 1 1 calc R U . . .
H37C H 0.416527 -0.000722 0.053798 0.227 Uiso 1 1 calc R U . . .
H8 H 1.035(7) 0.305(7) 0.448(6) 0.11(2) Uiso 1 1 d . . . . .
H1 H 1.098(6) 0.322(6) 0.562(5) 0.081(18) Uiso 1 1 d . . . . .
H29B H 1.053(6) 0.449(6) 0.682(5) 0.09(2) Uiso 1 1 d . . . . .
H28A H 0.939(6) 0.551(7) 0.697(5) 0.10(2) Uiso 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
I2 C11 2.100(4) . ?
I1 C1 2.096(5) . ?
N1 C7 1.287(5) . ?
N1 N2 1.398(5) . ?
N2 C15 1.282(5) . ?
N3 C16 1.291(5) . ?
N3 N4 1.390(5) . ?
N4 C18 1.296(5) . ?
C29 C30 1.389(6) . ?
C29 C34 1.397(6) . ?
C29 C18 1.472(5) . ?
N5 C22 1.380(6) . ?
N5 C26 1.435(8) . ?
N5 C28 1.448(8) . ?
C18 C19 1.484(6) . ?
C22 C23 1.401(6) . ?
C22 C21 1.411(7) . ?
C15 C16 1.474(5) . ?
C15 C14 1.493(6) . ?
C7 C8 1.481(5) . ?
C7 C4 1.493(6) . ?
C8 C9 1.390(6) . ?
C8 C13 1.395(6) . ?
C21 C20 1.373(6) . ?
C19 C24 1.396(6) . ?
C19 C20 1.397(6) . ?
C16 C17 1.493(6) . ?
C30 C31 1.371(6) . ?
C32 C33 1.392(7) . ?
C32 N6 1.394(6) . ?
C32 C31 1.404(7) . ?
C34 C33 1.383(6) . ?
C4 C5 1.381(7) . ?
C4 C3 1.381(7) . ?
N6 C36 1.409(8) . ?
N6 C38 1.461(8) . ?
C10 C11 1.372(7) . ?
C10 C9 1.381(6) . ?
C3 C2 1.389(7) . ?
C24 C23 1.374(6) . ?
C11 C12 1.368(7) . ?
C5 C6 1.378(7) . ?
C1 C6 1.361(9) . ?
C1 C2 1.372(9) . ?
C26 C25 1.514(9) . ?
C13 C12 1.377(7) . ?
C28 C27 1.491(9) . ?
C36 C35 1.483(15) . ?
C38 C37 1.425(13) . ?

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
C7 N1 N2 112.5(3) . . ?
C15 N2 N1 114.9(3) . . ?
C16 N3 N4 113.9(3) . . ?
C18 N4 N3 116.4(3) . . ?
C30 C29 C34 116.3(4) . . ?
C30 C29 C18 121.1(4) . . ?
C34 C29 C18 122.2(4) . . ?
C22 N5 C26 121.3(4) . . ?
C22 N5 C28 120.7(5) . . ?
C26 N5 C28 117.7(5) . . ?
N4 C18 C29 115.2(4) . . ?
N4 C18 C19 124.6(4) . . ?
C29 C18 C19 120.1(3) . . ?
N5 C22 C23 121.7(4) . . ?
N5 C22 C21 122.2(4) . . ?
C23 C22 C21 116.1(4) . . ?
N2 C15 C16 114.9(3) . . ?
N2 C15 C14 126.3(4) . . ?
C16 C15 C14 118.7(4) . . ?
N1 C7 C8 116.9(4) . . ?
N1 C7 C4 124.6(4) . . ?
C8 C7 C4 118.5(3) . . ?
C9 C8 C13 117.4(4) . . ?
C9 C8 C7 120.9(4) . . ?
C13 C8 C7 121.6(4) . . ?
C20 C21 C22 121.4(4) . . ?
C24 C19 C20 116.4(4) . . ?
C24 C19 C18 121.5(4) . . ?
C20 C19 C18 122.1(4) . . ?
N3 C16 C15 115.6(4) . . ?
N3 C16 C17 124.4(4) . . ?
C15 C16 C17 119.9(3) . . ?
C31 C30 C29 122.7(4) . . ?
C33 C32 N6 122.0(5) . . ?
C33 C32 C31 116.7(4) . . ?
N6 C32 C31 121.3(4) . . ?
C33 C34 C29 121.5(4) . . ?
C21 C20 C19 122.3(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C7 120.5(4) . . ?
C3 C4 C7 120.4(4) . . ?
C32 N6 C36 122.0(5) . . ?
C32 N6 C38 119.9(5) . . ?
C36 N6 C38 118.0(5) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C9 C8 121.3(4) . . ?
C4 C3 C2 120.2(5) . . ?
C23 C24 C19 121.9(4) . . ?
C30 C31 C32 121.0(4) . . ?
C24 C23 C22 121.9(4) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 I2 119.3(4) . . ?
C10 C11 I2 119.7(4) . . ?
C6 C5 C4 120.4(5) . . ?
C34 C33 C32 121.7(4) . . ?
C6 C1 C2 120.8(5) . . ?
C6 C1 I1 120.3(4) . . ?
C2 C1 I1 118.8(4) . . ?
C1 C2 C3 119.4(5) . . ?
N5 C26 C25 115.1(5) . . ?
C1 C6 C5 120.0(5) . . ?
C12 C13 C8 121.4(5) . . ?
C11 C12 C13 119.4(5) . . ?
N5 C28 C27 113.8(6) . . ?
N6 C36 C35 114.2(9) . . ?
C37 C38 N6 111.4(7) . . ?

_refine_diff_density_max         2.983
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_EIBHB-II
_database_code_depnum_ccdc_archive 'CCDC 2425023'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C38 H42 I2 N6'
_chemical_formula_weight         836.57

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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.325(4)
_cell_length_b                   11.902(5)
_cell_length_c                   16.282(6)
_cell_angle_alpha                83.689(12)
_cell_angle_beta                 72.592(13)
_cell_angle_gamma                77.625(12)
_cell_volume                     1862.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9272
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.722
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47537
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9250
_reflns_number_gt                6412
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.9313P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9250
_refine_ls_number_parameters     443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT230_EIBHB-II            
;
PROBLEM: Hirshfeld Test Diff for    N6       --C37      .       11.6 s.u.  
RESPONSE:The data for this structure were collected at room temperature.
Disorder of the atoms has been observed due to large thermal vibration.
;
_vrf_PLAT241_EIBHB-II            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C25 Check 
RESPONSE:The data for this structure were collected at room temperature.
Disorder of the atoms has been observed due to large thermal vibration.
;
# end Validation Reply Form 
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
I1 I 1.39884(4) 0.75413(3) -0.05423(2) 0.08771(13) Uani 1 1 d . . . . .
N1 N 1.0115(3) 0.5336(2) 0.33720(18) 0.0548(7) Uani 1 1 d . . . . .
C1 C 1.1114(3) 0.4740(3) 0.2812(2) 0.0505(7) Uani 1 1 d . . . . .
I2 I 1.33417(5) -0.06609(3) 0.29641(3) 0.10985(17) Uani 1 1 d . . . . .
N2 N 0.9509(3) 0.4675(2) 0.40898(18) 0.0534(6) Uani 1 1 d . . . . .
C2 C 1.1807(3) 0.5396(3) 0.2034(2) 0.0522(7) Uani 1 1 d . . . . .
N3 N 0.6461(3) 0.5048(2) 0.57474(18) 0.0579(7) Uani 1 1 d . . . . .
C3 C 1.1744(4) 0.6569(3) 0.2045(2) 0.0579(8) Uani 1 1 d . . . . .
H3 H 1.127669 0.694736 0.255104 0.069 Uiso 1 1 calc R U . . .
N4 N 0.5748(3) 0.4368(2) 0.64101(18) 0.0577(7) Uani 1 1 d . . . . .
C4 C 1.2363(4) 0.7185(3) 0.1320(2) 0.0639(9) Uani 1 1 d . . . . .
H4 H 1.232295 0.797019 0.133798 0.077 Uiso 1 1 calc R U . . .
N5 N 0.2210(6) 0.9663(3) 0.6473(3) 0.1058(15) Uani 1 1 d D . . . .
C5 C 1.3044(4) 0.6624(3) 0.0564(2) 0.0613(9) Uani 1 1 d . . . . .
N6 N 0.1752(4) 0.2198(4) 0.9641(3) 0.1050(16) Uani 1 1 d . . . . .
C6 C 1.3110(4) 0.5469(4) 0.0531(2) 0.0680(10) Uani 1 1 d . . . . .
H6 H 1.355948 0.510025 0.001931 0.082 Uiso 1 1 calc R U . . .
C7 C 1.2501(4) 0.4853(3) 0.1268(2) 0.0633(9) Uani 1 1 d . . . . .
H7 H 1.255777 0.406518 0.124816 0.076 Uiso 1 1 calc R U . . .
C8 C 1.1595(3) 0.3469(3) 0.2879(2) 0.0506(7) Uani 1 1 d . . . . .
C9 C 1.2963(4) 0.3040(3) 0.2843(3) 0.0642(9) Uani 1 1 d . . . . .
H9 H 1.355899 0.354618 0.278844 0.077 Uiso 1 1 calc R U . . .
C10 C 1.3454(4) 0.1869(4) 0.2886(3) 0.0713(10) Uani 1 1 d . . . . .
H10 H 1.437358 0.158819 0.287035 0.086 Uiso 1 1 calc R U . . .
C11 C 1.2582(5) 0.1122(3) 0.2953(3) 0.0687(10) Uani 1 1 d . . . . .
C12 C 1.1203(4) 0.1536(3) 0.2993(3) 0.0683(10) Uani 1 1 d . . . . .
H12 H 1.061091 0.102850 0.304036 0.082 Uiso 1 1 calc R U . . .
C13 C 1.0719(4) 0.2713(3) 0.2960(2) 0.0592(8) Uani 1 1 d . . . . .
H13 H 0.979332 0.299638 0.299374 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8368(4) 0.5213(3) 0.4572(2) 0.0528(8) Uani 1 1 d . . . . .
C15 C 0.7707(5) 0.6428(3) 0.4418(3) 0.0917(16) Uani 1 1 d . . . . .
H15A H 0.838673 0.683043 0.403970 0.138 Uiso 1 1 calc R U . . .
H15B H 0.732634 0.679807 0.495693 0.138 Uiso 1 1 calc R U . . .
H15C H 0.698207 0.643991 0.415929 0.138 Uiso 1 1 calc R U . . .
C16 C 0.7656(3) 0.4526(3) 0.5313(2) 0.0500(7) Uani 1 1 d . . . . .
C17 C 0.8324(4) 0.3317(3) 0.5481(2) 0.0604(9) Uani 1 1 d . . . . .
H17A H 0.914230 0.331724 0.564620 0.091 Uiso 1 1 calc R U . . .
H17B H 0.856861 0.289722 0.496851 0.091 Uiso 1 1 calc R U . . .
H17C H 0.769192 0.295667 0.593785 0.091 Uiso 1 1 calc R U . . .
C18 C 0.4550(3) 0.4903(3) 0.6845(2) 0.0488(7) Uani 1 1 d . . . . .
C19 C 0.3906(3) 0.6122(3) 0.6708(2) 0.0492(7) Uani 1 1 d . . . . .
C20 C 0.3940(4) 0.6687(3) 0.5906(2) 0.0557(8) Uani 1 1 d . . . . .
H20 H 0.435938 0.627743 0.541011 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3368(4) 0.7837(3) 0.5831(2) 0.0638(9) Uani 1 1 d . . . . .
H21 H 0.338379 0.817632 0.528657 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2764(4) 0.8509(3) 0.6549(3) 0.0682(10) Uani 1 1 d . . . . .
C23 C 0.2724(4) 0.7936(3) 0.7357(3) 0.0687(10) Uani 1 1 d . . . . .
H23 H 0.232552 0.834514 0.785519 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3263(4) 0.6784(3) 0.7421(2) 0.0584(8) Uani 1 1 d . . . . .
H24 H 0.319612 0.642975 0.796660 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1568(17) 1.0369(6) 0.7202(6) 0.192(5) Uani 1 1 d D . . . .
H25A H 0.237593 1.042089 0.737175 0.231 Uiso 1 1 calc R U . A 1
H25B H 0.134334 1.110770 0.690930 0.231 Uiso 1 1 calc R U . A 1
C27 C 0.2302(8) 1.0263(4) 0.5656(4) 0.118(2) Uani 1 1 d D . . . .
H27A H 0.249992 1.101614 0.568352 0.141 Uiso 1 1 calc R U . B 3
H27B H 0.307446 0.984666 0.522793 0.141 Uiso 1 1 calc R U . B 3
C29 C 0.3806(3) 0.4226(3) 0.7577(2) 0.0511(7) Uani 1 1 d . . . . .
C30 C 0.2371(4) 0.4365(3) 0.7847(2) 0.0603(9) Uani 1 1 d . . . . .
H30 H 0.185130 0.492310 0.756660 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1701(4) 0.3699(4) 0.8518(3) 0.0667(10) Uani 1 1 d . . . . .
H31 H 0.074143 0.380625 0.867142 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2425(4) 0.2867(4) 0.8972(3) 0.0694(10) Uani 1 1 d . . . . .
C33 C 0.3867(4) 0.2751(4) 0.8712(3) 0.0806(13) Uani 1 1 d . . . . .
H33 H 0.439134 0.222388 0.900851 0.097 Uiso 1 1 calc R U . . .
C34 C 0.4516(4) 0.3399(4) 0.8028(3) 0.0683(10) Uani 1 1 d . . . . .
H34 H 0.547679 0.327754 0.786028 0.082 Uiso 1 1 calc R U . . .
C35 C 0.0288(5) 0.2427(5) 0.9991(3) 0.0884(14) Uani 1 1 d . . . . .
H35A H -0.000299 0.173756 1.029871 0.106 Uiso 1 1 calc R U . . .
H35B H -0.013529 0.261623 0.952343 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0209(7) 0.3387(7) 1.0586(4) 0.126(2) Uani 1 1 d . . . . .
H36A H 0.019456 0.319981 1.105608 0.188 Uiso 1 1 calc R U . . .
H36B H -0.119787 0.350472 1.080643 0.188 Uiso 1 1 calc R U . . .
H36C H 0.005498 0.407778 1.028154 0.188 Uiso 1 1 calc R U . . .
C37 C 0.2488(11) 0.0872(10) 0.9771(6) 0.227(6) Uani 1 1 d D . . . .
H37A H 0.188092 0.032864 0.983729 0.272 Uiso 1 1 calc R U . . .
H37B H 0.335050 0.064045 0.932908 0.272 Uiso 1 1 calc R U . . .
C38 C 0.2692(12) 0.1123(16) 1.0630(7) 0.288(10) Uani 1 1 d D . . . .
H38A H 0.280364 0.190704 1.060909 0.432 Uiso 1 1 calc R U . . .
H38B H 0.350173 0.061506 1.071859 0.432 Uiso 1 1 calc R U . . .
H38C H 0.189837 0.100368 1.109546 0.432 Uiso 1 1 calc R U . . .
C26 C 0.0645(17) 1.0513(15) 0.7921(13) 0.136(9) Uani 0.402(16) 1 d D . P C 1
H26A H -0.022036 1.089030 0.782481 0.204 Uiso 0.402(16) 1 calc R U P C 1
H26B H 0.090956 1.097922 0.826547 0.204 Uiso 0.402(16) 1 calc R U P C 1
H26C H 0.054992 0.977833 0.821645 0.204 Uiso 0.402(16) 1 calc R U P C 1
C26A C 0.2379(16) 1.0769(14) 0.7531(13) 0.167(7) Uani 0.598(16) 1 d D . P C 2
H26D H 0.296568 1.013804 0.774196 0.251 Uiso 0.598(16) 1 calc R U P C 2
H26E H 0.182834 1.124673 0.799739 0.251 Uiso 0.598(16) 1 calc R U P C 2
H26F H 0.293729 1.121465 0.709517 0.251 Uiso 0.598(16) 1 calc R U P C 2
C28 C 0.1095(14) 1.0410(13) 0.5376(8) 0.182(8) Uani 0.628(11) 1 d D . P D 3
H28A H 0.094662 0.967118 0.528187 0.273 Uiso 0.628(11) 1 calc R U P D 3
H28B H 0.121156 1.087530 0.484809 0.273 Uiso 0.628(11) 1 calc R U P D 3
H28C H 0.031164 1.078297 0.580858 0.273 Uiso 0.628(11) 1 calc R U P D 3
C28A C 0.3703(15) 1.0518(13) 0.5204(12) 0.111(6) Uani 0.372(11) 1 d D . P D 4
H28D H 0.393673 1.101341 0.554218 0.166 Uiso 0.372(11) 1 calc R U P D 4
H28E H 0.370096 1.089287 0.465095 0.166 Uiso 0.372(11) 1 calc R U P D 4
H28F H 0.437175 0.981197 0.512769 0.166 Uiso 0.372(11) 1 calc R U P D 4


_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
I1 C5 2.088(3) . ?
N1 C1 1.290(4) . ?
N1 N2 1.396(4) . ?
C1 C2 1.484(4) . ?
C1 C8 1.491(5) . ?
I2 C11 2.099(4) . ?
N2 C14 1.284(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.390(5) . ?
N3 C16 1.286(4) . ?
N3 N4 1.397(4) . ?
C3 C4 1.378(5) . ?
N4 C18 1.294(4) . ?
C4 C5 1.385(5) . ?
N5 C22 1.378(5) . ?
N5 C27 1.427(7) . ?
N5 C25 1.436(8) . ?
C5 C6 1.367(6) . ?
N6 C32 1.377(5) . ?
N6 C35 1.423(6) . ?
N6 C37 1.620(12) . ?
C6 C7 1.387(5) . ?
C8 C13 1.377(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.370(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.383(5) . ?
C14 C16 1.475(4) . ?
C14 C15 1.490(5) . ?
C16 C17 1.491(5) . ?
C18 C29 1.472(4) . ?
C18 C19 1.484(5) . ?
C19 C24 1.387(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.407(6) . ?
C23 C24 1.370(5) . ?
C25 C26 1.271(14) . ?
C25 C26A 1.308(13) . ?
C27 C28 1.421(13) . ?
C27 C28A 1.493(13) . ?
C29 C34 1.378(5) . ?
C29 C30 1.391(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.400(6) . ?
C33 C34 1.368(5) . ?
C35 C36 1.484(9) . ?
C37 C38 1.544(2) . ?

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
C1 N1 N2 113.3(3) . . ?
N1 C1 C2 116.0(3) . . ?
N1 C1 C8 125.5(3) . . ?
C2 C1 C8 118.5(3) . . ?
C14 N2 N1 113.6(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 121.0(3) . . ?
C7 C2 C1 120.7(3) . . ?
C16 N3 N4 114.3(3) . . ?
C4 C3 C2 121.2(3) . . ?
C18 N4 N3 113.8(3) . . ?
C3 C4 C5 119.4(4) . . ?
C22 N5 C27 122.2(4) . . ?
C22 N5 C25 123.0(5) . . ?
C27 N5 C25 114.8(5) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 I1 119.3(3) . . ?
C4 C5 I1 120.0(3) . . ?
C32 N6 C35 122.2(4) . . ?
C32 N6 C37 118.4(5) . . ?
C35 N6 C37 114.7(5) . . ?
C5 C6 C7 119.5(3) . . ?
C6 C7 C2 120.9(4) . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 C1 121.8(3) . . ?
C9 C8 C1 119.0(3) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 I2 119.9(3) . . ?
C12 C11 I2 119.6(3) . . ?
C11 C12 C13 119.3(4) . . ?
C8 C13 C12 120.6(4) . . ?
N2 C14 C16 115.4(3) . . ?
N2 C14 C15 125.5(3) . . ?
C16 C14 C15 119.1(3) . . ?
N3 C16 C14 114.5(3) . . ?
N3 C16 C17 126.0(3) . . ?
C14 C16 C17 119.4(3) . . ?
N4 C18 C29 115.1(3) . . ?
N4 C18 C19 126.9(3) . . ?
C29 C18 C19 117.9(3) . . ?
C24 C19 C20 116.2(3) . . ?
C24 C19 C18 118.6(3) . . ?
C20 C19 C18 125.1(3) . . ?
C21 C20 C19 121.7(3) . . ?
C20 C21 C22 121.9(3) . . ?
N5 C22 C21 121.9(4) . . ?
N5 C22 C23 121.8(4) . . ?
C21 C22 C23 116.3(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C19 122.9(3) . . ?
C26 C25 N5 146.9(14) . . ?
C26A C25 N5 117.5(17) . . ?
C28 C27 N5 114.7(7) . . ?
N5 C27 C28A 113.9(9) . . ?
C34 C29 C30 116.3(3) . . ?
C34 C29 C18 120.8(3) . . ?
C30 C29 C18 122.9(3) . . ?
C31 C30 C29 121.8(3) . . ?
C30 C31 C32 121.6(3) . . ?
N6 C32 C31 121.4(4) . . ?
N6 C32 C33 122.2(4) . . ?
C31 C32 C33 116.4(3) . . ?
C34 C33 C32 121.1(4) . . ?
C33 C34 C29 122.7(3) . . ?
N6 C35 C36 112.7(5) . . ?
C38 C37 N6 91.3(9) . . ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_CBHBz-I
_database_code_depnum_ccdc_archive 'CCDC 2425019'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C32 H26 N4'
_chemical_formula_weight         466.57

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8378(18)
_cell_length_b                   7.6253(13)
_cell_length_c                   14.277(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.549(6)
_cell_angle_gamma                90
_cell_volume                     1280.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27445
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6322
_reflns_number_gt                5153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.993

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.0838P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.8(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6322
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.71459(14) 0.6571(2) 0.79584(13) 0.0526(4) Uani 1 1 d . . . . .
N2 N 0.55149(15) 0.3713(3) 0.67927(12) 0.0603(5) Uani 1 1 d . . . . .
N1 N 0.63718(16) 0.4090(3) 0.62136(13) 0.0659(5) Uani 1 1 d . . . . .
N4 N 0.62784(16) 0.7667(3) 0.75727(14) 0.0630(5) Uani 1 1 d . . . . .
C23 C 0.69305(16) 0.4932(3) 0.80094(13) 0.0462(4) Uani 1 1 d . . . . .
C22 C 0.78623(16) 0.3780(3) 0.84188(12) 0.0471(4) Uani 1 1 d . . . . .
C7 C 0.65808(18) 0.3219(3) 0.37769(14) 0.0567(5) Uani 1 1 d . . . . .
H7 H 0.587209 0.268983 0.365013 0.068 Uiso 1 1 calc R U . . .
C11 C 0.49852(16) 0.3739(3) 0.83495(13) 0.0482(4) Uani 1 1 d . . . . .
C6 C 0.72761(17) 0.3271(3) 0.29908(14) 0.0512(5) Uani 1 1 d . . . . .
C9 C 0.60945(18) 0.3592(3) 0.53654(14) 0.0578(5) Uani 1 1 d . . . . .
H9 H 0.539190 0.305894 0.520875 0.069 Uiso 1 1 calc R U . . .
C10 C 0.57969(17) 0.4124(3) 0.76580(14) 0.0488(5) Uani 1 1 d . . . . .
C19 C 0.9662(2) 0.1654(4) 0.91153(17) 0.0736(7) Uani 1 1 d . . . . .
H19 H 1.026359 0.093898 0.935396 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3241(2) 0.2436(4) 0.8732(2) 0.0704(7) Uani 1 1 d . . . . .
H13 H 0.258882 0.178161 0.855320 0.084 Uiso 1 1 calc R U . . .
C16 C 0.51850(19) 0.4340(3) 0.92690(16) 0.0591(6) Uani 1 1 d . . . . .
H16 H 0.584423 0.496758 0.946197 0.071 Uiso 1 1 calc R U . . .
C27 C 0.83320(19) 0.8407(3) 0.47673(16) 0.0594(6) Uani 1 1 d . . . . .
C12 C 0.40049(18) 0.2753(3) 0.80882(17) 0.0615(6) Uani 1 1 d . . . . .
H12 H 0.386580 0.230958 0.747920 0.074 Uiso 1 1 calc R U . . .
C26 C 0.74439(19) 0.8688(3) 0.53853(17) 0.0635(6) Uani 1 1 d . . . . .
H26 H 0.683304 0.938114 0.514343 0.076 Uiso 1 1 calc R U . . .
C5 C 0.83906(19) 0.3887(3) 0.30936(15) 0.0609(6) Uani 1 1 d . . . . .
H5 H 0.869606 0.437691 0.366320 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8618(3) 0.0925(4) 0.8833(2) 0.0772(7) Uani 1 1 d . . . . .
H18 H 0.851781 -0.028070 0.887331 0.093 Uiso 1 1 calc R U . . .
C1 C 0.6838(2) 0.2597(4) 0.21264(15) 0.0647(6) Uani 1 1 d . . . . .
H1 H 0.608919 0.220480 0.203946 0.078 Uiso 1 1 calc R U . . .
C32 C 0.9353(2) 0.7540(3) 0.50594(17) 0.0650(6) Uani 1 1 d . . . . .
H32 H 0.947101 0.706315 0.566232 0.078 Uiso 1 1 calc R U . . .
C8 C 0.68325(18) 0.3830(3) 0.46464(14) 0.0562(5) Uani 1 1 d . . . . .
H8 H 0.751190 0.443434 0.479427 0.067 Uiso 1 1 calc R U . . .
C21 C 0.89310(19) 0.4475(3) 0.87051(16) 0.0601(6) Uani 1 1 d . . . . .
H21 H 0.904382 0.567773 0.866307 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7712(2) 0.1986(3) 0.84859(17) 0.0619(6) Uani 1 1 d . . . . .
H17 H 0.700442 0.149052 0.829879 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8605(3) 0.3062(4) 0.15116(18) 0.0758(7) Uani 1 1 d . . . . .
H3A H 0.905675 0.296082 0.102231 0.091 Uiso 1 1 calc R U . . .
C25 C 0.74071(19) 0.8069(3) 0.62511(17) 0.0619(6) Uani 1 1 d . . . . .
H25 H 0.801077 0.738771 0.651976 0.074 Uiso 1 1 calc R U . . .
C24 C 0.64769(19) 0.8403(3) 0.67920(18) 0.0649(6) Uani 1 1 d . . . . .
H24 H 0.595632 0.924822 0.655185 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3438(2) 0.3078(4) 0.96321(19) 0.0708(7) Uani 1 1 d . . . . .
H14 H 0.291262 0.288039 1.005804 0.085 Uiso 1 1 calc R U . . .
C31 C 1.0187(2) 0.7382(4) 0.44650(19) 0.0725(7) Uani 1 1 d . . . . .
H31 H 1.086080 0.680102 0.467032 0.087 Uiso 1 1 calc R U . . .
C2 C 0.7498(3) 0.2497(4) 0.13899(17) 0.0749(7) Uani 1 1 d . . . . .
H2 H 0.719040 0.204737 0.081077 0.090 Uiso 1 1 calc R U . . .
C30 C 1.0030(3) 0.8080(4) 0.3567(2) 0.0769(7) Uani 1 1 d . . . . .
H30 H 1.060047 0.799167 0.317218 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8189(2) 0.9056(4) 0.38544(17) 0.0699(7) Uani 1 1 d . . . . .
H28 H 0.751057 0.960974 0.363490 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9027(3) 0.8902(4) 0.32634(18) 0.0798(8) Uani 1 1 d . . . . .
H29 H 0.890968 0.935779 0.265592 0.096 Uiso 1 1 calc R U . . .
C4 C 0.9044(2) 0.3774(4) 0.23567(18) 0.0738(7) Uani 1 1 d . . . . .
H4 H 0.978803 0.418485 0.243343 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4406(2) 0.4009(4) 0.99031(17) 0.0707(7) Uani 1 1 d . . . . .
H15 H 0.454431 0.442515 1.051785 0.085 Uiso 1 1 calc R U . . .
C20 C 0.9824(2) 0.3422(4) 0.90487(16) 0.0690(7) Uani 1 1 d . . . . .
H20 H 1.053438 0.390839 0.923500 0.083 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
N3 C23 1.279(3) . ?
N3 N4 1.388(3) . ?
N2 C10 1.281(3) . ?
N2 N1 1.410(2) . ?
N1 C9 1.276(3) . ?
N4 C24 1.293(3) . ?
C23 C22 1.477(3) . ?
C23 C10 1.510(3) . ?
C22 C17 1.385(3) . ?
C22 C21 1.389(3) . ?
C7 C8 1.328(3) . ?
C7 C6 1.466(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.397(3) . ?
C11 C10 1.483(3) . ?
C6 C1 1.382(3) . ?
C6 C5 1.392(3) . ?
C9 C8 1.433(3) . ?
C19 C20 1.366(4) . ?
C19 C18 1.373(4) . ?
C13 C14 1.370(4) . ?
C13 C12 1.383(3) . ?
C16 C15 1.387(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.400(3) . ?
C27 C26 1.463(3) . ?
C26 C25 1.329(3) . ?
C5 C4 1.377(3) . ?
C18 C17 1.389(3) . ?
C1 C2 1.382(3) . ?
C32 C31 1.378(3) . ?
C21 C20 1.373(3) . ?
C3 C4 1.370(4) . ?
C3 C2 1.372(4) . ?
C25 C24 1.438(3) . ?
C14 C15 1.367(4) . ?
C31 C30 1.381(4) . ?
C30 C29 1.369(4) . ?
C28 C29 1.378(4) . ?

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
C23 N3 N4 117.87(18) . . ?
C10 N2 N1 112.95(17) . . ?
C9 N1 N2 111.83(18) . . ?
C24 N4 N3 113.84(18) . . ?
N3 C23 C22 117.31(18) . . ?
N3 C23 C10 123.74(19) . . ?
C22 C23 C10 118.94(18) . . ?
C17 C22 C21 118.4(2) . . ?
C17 C22 C23 121.3(2) . . ?
C21 C22 C23 120.23(19) . . ?
C8 C7 C6 128.4(2) . . ?
C16 C11 C12 118.55(18) . . ?
C16 C11 C10 120.78(19) . . ?
C12 C11 C10 120.66(18) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 119.15(19) . . ?
C5 C6 C7 122.44(18) . . ?
N1 C9 C8 122.0(2) . . ?
N2 C10 C11 118.43(18) . . ?
N2 C10 C23 122.98(17) . . ?
C11 C10 C23 118.57(17) . . ?
C20 C19 C18 120.5(2) . . ?
C14 C13 C12 120.5(2) . . ?
C11 C16 C15 120.3(2) . . ?
C28 C27 C32 117.2(2) . . ?
C28 C27 C26 119.7(2) . . ?
C32 C27 C26 123.0(2) . . ?
C13 C12 C11 120.2(2) . . ?
C25 C26 C27 127.7(2) . . ?
C4 C5 C6 120.4(2) . . ?
C19 C18 C17 120.1(3) . . ?
C2 C1 C6 120.8(2) . . ?
C31 C32 C27 120.8(2) . . ?
C7 C8 C9 122.4(2) . . ?
C20 C21 C22 121.4(2) . . ?
C22 C17 C18 120.0(2) . . ?
C4 C3 C2 119.8(2) . . ?
C26 C25 C24 123.0(2) . . ?
N4 C24 C25 127.7(2) . . ?
C15 C14 C13 119.9(2) . . ?
C32 C31 C30 120.5(3) . . ?
C3 C2 C1 120.1(2) . . ?
C29 C30 C31 119.4(3) . . ?
C29 C28 C27 121.8(2) . . ?
C30 C29 C28 120.3(2) . . ?
C3 C4 C5 120.5(2) . . ?
C14 C15 C16 120.6(2) . . ?
C19 C20 C21 119.6(2) . . ?

_refine_diff_density_max         0.116
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.024


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_CBHBz-II
_database_code_depnum_ccdc_archive 'CCDC 2425020'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C32 H26 N4'
_chemical_formula_weight         466.57

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.7573(5)
_cell_length_b                   17.2615(9)
_cell_length_c                   19.0749(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2554.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55807
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6356
_reflns_number_gt                4955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.2741P] 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 1711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6356
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C16 C 0.5808(3) 0.50198(12) 0.55310(10) 0.0399(4) Uani 1 1 d . . . . .
N2 N 0.4208(2) 0.50823(10) 0.53814(9) 0.0434(4) Uani 1 1 d . . . . .
N1 N 0.3121(2) 0.44944(10) 0.56170(9) 0.0504(4) Uani 1 1 d . . . . .
C15 C 0.6985(3) 0.56310(11) 0.52703(9) 0.0391(4) Uani 1 1 d . . . . .
C23 C 0.6575(3) 0.43493(11) 0.59325(10) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.6597(3) 0.37056(11) 0.49150(10) 0.0609(5) Uani 1 1 d . . . . .
N3 N 0.6983(3) 0.37046(10) 0.56358(9) 0.0555(5) Uani 1 1 d . . . . .
C14 C 0.8749(3) 0.55127(13) 0.52544(12) 0.0505(5) Uani 1 1 d . . . . .
H14 H 0.921129 0.506263 0.544535 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9830(3) 0.60586(15) 0.49570(13) 0.0581(6) Uani 1 1 d . . . . .
H13 H 1.101322 0.597352 0.494733 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2386(3) 0.41100(13) 0.51204(12) 0.0522(5) Uani 1 1 d . . . . .
C7 C 0.2043(3) 0.36902(13) 0.39085(12) 0.0548(6) Uani 1 1 d . . . . .
H7 H 0.135527 0.329368 0.408390 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6609(3) 0.27333(14) 0.23032(12) 0.0568(6) Uani 1 1 d . . . . .
H32 H 0.617480 0.320170 0.246695 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6949(3) 0.44538(11) 0.66845(10) 0.0422(5) Uani 1 1 d . . . . .
C25 C 0.6903(3) 0.29868(13) 0.38699(11) 0.0551(6) Uani 1 1 d . . . . .
H25 H 0.625689 0.335172 0.362560 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9155(3) 0.67299(14) 0.46741(12) 0.0573(6) Uani 1 1 d . . . . .
H12 H 0.987741 0.709394 0.446735 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7888(3) 0.39021(13) 0.70547(11) 0.0562(6) Uani 1 1 d . . . . .
H21 H 0.832361 0.347096 0.682194 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7521(3) 0.23781(12) 0.35210(11) 0.0523(6) Uani 1 1 d . . . . .
H26 H 0.813155 0.201726 0.378451 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2695(3) 0.41808(13) 0.43765(12) 0.0527(5) Uani 1 1 d . . . . .
H8 H 0.337971 0.458686 0.421772 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7149(3) 0.18742(16) 0.13527(12) 0.0633(7) Uani 1 1 d . . . . .
H30 H 0.707252 0.175847 0.087754 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6512(4) 0.25633(16) 0.16019(13) 0.0640(7) Uani 1 1 d . . . . .
H31 H 0.601251 0.291591 0.129414 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6343(3) 0.50958(13) 0.70412(11) 0.0520(5) Uani 1 1 d . . . . .
H17 H 0.572532 0.547397 0.680160 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7352(3) 0.22115(12) 0.27745(11) 0.0459(5) Uani 1 1 d . . . . .
C24 C 0.7188(4) 0.31039(13) 0.46045(12) 0.0537(6) Uani 1 1 d . . . . .
C29 C 0.7900(4) 0.13564(15) 0.18051(13) 0.0630(6) Uani 1 1 d . . . . .
H29 H 0.835062 0.089390 0.163493 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3329(4) 0.42859(17) 0.20827(14) 0.0731(8) Uani 1 1 d . . . . .
H4 H 0.393762 0.467906 0.185922 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8180(4) 0.39891(16) 0.77648(13) 0.0668(7) Uani 1 1 d . . . . .
H20 H 0.880014 0.361453 0.800806 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6327(3) 0.63166(13) 0.49952(12) 0.0503(5) Uani 1 1 d . . . . .
H10 H 0.514759 0.641068 0.501090 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3194(3) 0.42839(14) 0.28048(13) 0.0614(6) Uani 1 1 d . . . . .
H5 H 0.371781 0.467551 0.306313 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2288(3) 0.37061(13) 0.31492(12) 0.0512(5) Uani 1 1 d . . . . .
C18 C 0.6651(4) 0.51807(15) 0.77552(12) 0.0618(7) Uani 1 1 d . . . . .
H18 H 0.624066 0.561516 0.799030 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1560(4) 0.31205(15) 0.27455(13) 0.0628(6) Uani 1 1 d . . . . .
H1 H 0.097315 0.271841 0.296511 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7987(3) 0.15203(13) 0.25107(12) 0.0559(6) Uani 1 1 d . . . . .
H28 H 0.847879 0.116171 0.281467 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7557(4) 0.46271(15) 0.81130(12) 0.0632(7) Uani 1 1 d . . . . .
H19 H 0.775010 0.468262 0.859156 0.076 Uiso 1 1 calc R U . . .
C2 C 0.1696(4) 0.31265(18) 0.20228(15) 0.0761(8) Uani 1 1 d . . . . .
H2 H 0.119217 0.273312 0.176011 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7411(3) 0.68553(13) 0.47005(12) 0.0571(6) Uani 1 1 d . . . . .
H11 H 0.695595 0.731051 0.451664 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2571(4) 0.37116(18) 0.16937(14) 0.0740(8) Uani 1 1 d . . . . .
H3 H 0.265153 0.371929 0.120731 0.089 Uiso 1 1 calc R U . . .
H6 H 0.794(3) 0.2722(13) 0.4873(12) 0.062(7) Uiso 1 1 d . . . . .
H9 H 0.158(3) 0.3699(14) 0.5252(12) 0.064(7) Uiso 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
C16 N2 1.279(3) . ?
C16 C15 1.481(3) . ?
C16 C23 1.510(3) . ?
N2 N1 1.394(2) . ?
N1 C9 1.289(3) . ?
C15 C14 1.384(3) . ?
C15 C10 1.391(3) . ?
C23 N3 1.288(3) . ?
C23 C22 1.474(3) . ?
N4 C24 1.281(3) . ?
N4 N3 1.407(2) . ?
C14 C13 1.383(3) . ?
C13 C12 1.381(3) . ?
C9 C8 1.444(3) . ?
C7 C8 1.330(3) . ?
C7 C6 1.461(3) . ?
C32 C31 1.372(3) . ?
C32 C27 1.397(3) . ?
C22 C17 1.383(3) . ?
C22 C21 1.392(3) . ?
C25 C26 1.333(3) . ?
C25 C24 1.433(3) . ?
C12 C11 1.371(4) . ?
C21 C20 1.382(3) . ?
C26 C27 1.459(3) . ?
C30 C29 1.372(3) . ?
C30 C31 1.373(4) . ?
C17 C18 1.391(3) . ?
C27 C28 1.385(3) . ?
C29 C28 1.377(3) . ?
C4 C3 1.371(4) . ?
C4 C5 1.381(4) . ?
C20 C19 1.374(3) . ?
C10 C11 1.374(3) . ?
C5 C6 1.386(3) . ?
C6 C1 1.391(3) . ?
C18 C19 1.368(3) . ?
C1 C2 1.382(4) . ?
C2 C3 1.369(4) . ?

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 C16 C15 117.62(18) . . ?
N2 C16 C23 124.09(19) . . ?
C15 C16 C23 118.25(18) . . ?
C16 N2 N1 117.02(18) . . ?
C9 N1 N2 113.90(18) . . ?
C14 C15 C10 118.7(2) . . ?
C14 C15 C16 120.78(19) . . ?
C10 C15 C16 120.4(2) . . ?
N3 C23 C22 119.01(18) . . ?
N3 C23 C16 122.42(18) . . ?
C22 C23 C16 118.50(17) . . ?
C24 N4 N3 112.00(19) . . ?
C23 N3 N4 112.09(18) . . ?
C13 C14 C15 120.5(2) . . ?
C12 C13 C14 120.1(2) . . ?
N1 C9 C8 127.2(2) . . ?
C8 C7 C6 127.1(2) . . ?
C31 C32 C27 120.8(2) . . ?
C17 C22 C21 118.47(19) . . ?
C17 C22 C23 120.66(18) . . ?
C21 C22 C23 120.85(18) . . ?
C26 C25 C24 122.9(2) . . ?
C11 C12 C13 119.5(2) . . ?
C20 C21 C22 120.6(2) . . ?
C25 C26 C27 127.6(2) . . ?
C7 C8 C9 122.8(2) . . ?
C29 C30 C31 120.0(2) . . ?
C32 C31 C30 120.2(2) . . ?
C22 C17 C18 120.5(2) . . ?
C28 C27 C32 117.9(2) . . ?
C28 C27 C26 119.5(2) . . ?
C32 C27 C26 122.6(2) . . ?
N4 C24 C25 120.7(2) . . ?
C30 C29 C28 120.1(2) . . ?
C3 C4 C5 120.4(3) . . ?
C19 C20 C21 120.2(2) . . ?
C11 C10 C15 120.4(2) . . ?
C4 C5 C6 120.9(2) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 123.3(2) . . ?
C1 C6 C7 118.8(2) . . ?
C19 C18 C17 120.2(2) . . ?
C2 C1 C6 121.1(3) . . ?
C29 C28 C27 121.0(2) . . ?
C18 C19 C20 120.0(2) . . ?
C3 C2 C1 120.0(3) . . ?
C12 C11 C10 120.8(2) . . ?
C2 C3 C4 119.9(3) . . ?

_refine_diff_density_max         0.105
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.026

####################################################################### 
# 
# 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_FBB-II
_database_code_depnum_ccdc_archive 'CCDC 2425026'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C40 H26 N4'
_chemical_formula_weight         562.65

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                   9.3691(13)
_cell_length_b                   10.7182(15)
_cell_length_c                   29.938(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.932(4)
_cell_angle_gamma                90
_cell_volume                     2995.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7336
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46324
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7470
_reflns_number_gt                4089
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+2.8329P] 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       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7470
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
N1 N 0.5216(3) 0.3591(2) 0.66666(7) 0.0556(6) Uani 1 1 d . . . . .
C1 C 0.5423(3) 0.7155(2) 0.62907(9) 0.0478(6) Uani 1 1 d . . . . .
N2 N 0.5895(2) 0.2932(2) 0.63506(7) 0.0522(6) Uani 1 1 d . . . . .
C2 C 0.4065(3) 0.7079(3) 0.64344(10) 0.0585(7) Uani 1 1 d . . . . .
H2 H 0.341354 0.649068 0.631226 0.070 Uiso 1 1 calc R U . . .
N3 N 0.4378(2) 0.5103(2) 0.57204(7) 0.0518(6) Uani 1 1 d . . . . .
C3 C 0.3689(4) 0.7890(3) 0.67624(11) 0.0717(9) Uani 1 1 d . . . . .
H3 H 0.277034 0.785486 0.685722 0.086 Uiso 1 1 calc R U . . .
N4 N 0.5785(2) 0.5495(2) 0.57108(8) 0.0530(6) Uani 1 1 d . . . . .
C4 C 0.4647(4) 0.8750(3) 0.69515(12) 0.0795(10) Uani 1 1 d . . . . .
H4 H 0.437534 0.927851 0.717550 0.095 Uiso 1 1 calc R U . . .
C5 C 0.6009(4) 0.8834(3) 0.68112(11) 0.0704(9) Uani 1 1 d . . . . .
H5 H 0.665489 0.941779 0.693925 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6400(3) 0.8050(3) 0.64818(9) 0.0513(7) Uani 1 1 d . . . . .
C7 C 0.7748(3) 0.7946(3) 0.62664(10) 0.0537(7) Uani 1 1 d . . . . .
C8 C 0.9028(3) 0.8606(3) 0.63324(12) 0.0696(9) Uani 1 1 d . . . . .
H8 H 0.915913 0.921075 0.655484 0.084 Uiso 1 1 calc R U . . .
C9 C 1.0093(4) 0.8337(3) 0.60594(15) 0.0840(11) Uani 1 1 d . . . . .
H9 H 1.095860 0.876250 0.610115 0.101 Uiso 1 1 calc R U . . .
C10 C 0.9911(4) 0.7450(4) 0.57243(15) 0.0914(12) Uani 1 1 d . . . . .
H10 H 1.064269 0.730200 0.553988 0.110 Uiso 1 1 calc R U . . .
C11 C 0.8648(4) 0.6783(3) 0.56619(13) 0.0763(10) Uani 1 1 d . . . . .
H11 H 0.851900 0.618646 0.543653 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7588(3) 0.7019(3) 0.59392(10) 0.0533(7) Uani 1 1 d . . . . .
C13 C 0.6151(3) 0.6452(2) 0.59544(9) 0.0483(6) Uani 1 1 d . . . . .
C14 C 0.4186(3) 0.3938(2) 0.58037(8) 0.0435(6) Uani 1 1 d . . . . .
C15 C 0.2715(3) 0.3441(3) 0.57551(9) 0.0485(7) Uani 1 1 d . . . . .
C16 C 0.1595(3) 0.4152(3) 0.55692(13) 0.0800(10) Uani 1 1 d . . . . .
H16 H 0.176585 0.496742 0.548208 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0227(4) 0.3680(4) 0.55096(15) 0.1008(14) Uani 1 1 d . . . . .
H17 H -0.051515 0.417641 0.538258 0.121 Uiso 1 1 calc R U . . .
C18 C -0.0044(4) 0.2498(4) 0.56350(14) 0.0890(12) Uani 1 1 d . . . . .
H18 H -0.096867 0.217949 0.559127 0.107 Uiso 1 1 calc R U . . .
C19 C 0.1031(4) 0.1778(3) 0.58241(15) 0.0910(12) Uani 1 1 d . . . . .
H19 H 0.084544 0.096498 0.591105 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2421(4) 0.2260(3) 0.58886(12) 0.0753(10) Uani 1 1 d . . . . .
H20 H 0.315317 0.176814 0.602406 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5389(3) 0.3050(2) 0.59405(8) 0.0424(6) Uani 1 1 d . . . . .
C22 C 0.5920(3) 0.2235(2) 0.55930(8) 0.0433(6) Uani 1 1 d . . . . .
C23 C 0.5897(3) 0.2626(3) 0.51565(9) 0.0572(7) Uani 1 1 d . . . . .
H23 H 0.554233 0.341439 0.507893 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6389(3) 0.1873(3) 0.48318(10) 0.0685(9) Uani 1 1 d . . . . .
H24 H 0.639446 0.215808 0.453850 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6875(3) 0.0692(3) 0.49444(11) 0.0678(9) Uani 1 1 d . . . . .
H25 H 0.718386 0.016596 0.472523 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6903(3) 0.0295(3) 0.53782(11) 0.0660(8) Uani 1 1 d . . . . .
H26 H 0.724448 -0.049924 0.545349 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6433(3) 0.1050(3) 0.57032(10) 0.0552(7) Uani 1 1 d . . . . .
H27 H 0.645834 0.077003 0.599784 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5961(3) 0.4387(3) 0.69076(9) 0.0521(7) Uani 1 1 d . . . . .
C29 C 0.5355(3) 0.5054(3) 0.72758(9) 0.0532(7) Uani 1 1 d . . . . .
C30 C 0.4010(3) 0.4990(3) 0.74332(10) 0.0657(8) Uani 1 1 d . . . . .
H30 H 0.331766 0.444751 0.730413 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3721(4) 0.5752(3) 0.77871(11) 0.0771(10) Uani 1 1 d . . . . .
H31 H 0.282376 0.571499 0.789756 0.092 Uiso 1 1 calc R U . . .
C32 C 0.4735(5) 0.6568(3) 0.79796(12) 0.0810(10) Uani 1 1 d . . . . .
H32 H 0.451027 0.708669 0.821236 0.097 Uiso 1 1 calc R U . . .
C33 C 0.6090(4) 0.6613(3) 0.78262(11) 0.0714(9) Uani 1 1 d . . . . .
H33 H 0.678751 0.714008 0.796202 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6392(3) 0.5874(3) 0.74722(9) 0.0560(7) Uani 1 1 d . . . . .
C35 C 0.7703(3) 0.5733(3) 0.72401(9) 0.0554(7) Uani 1 1 d . . . . .
C36 C 0.9016(4) 0.6311(3) 0.73082(11) 0.0718(9) Uani 1 1 d . . . . .
H36 H 0.918294 0.690610 0.753284 0.086 Uiso 1 1 calc R U . . .
C37 C 1.0085(4) 0.5993(4) 0.70361(13) 0.0826(11) Uani 1 1 d . . . . .
H37 H 1.097910 0.637073 0.708230 0.099 Uiso 1 1 calc R U . . .
C38 C 0.9845(4) 0.5131(4) 0.67011(12) 0.0770(10) Uani 1 1 d . . . . .
H38 H 1.058022 0.493177 0.652365 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8518(3) 0.4547(3) 0.66210(11) 0.0650(8) Uani 1 1 d . . . . .
H39 H 0.835317 0.396953 0.639046 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7454(3) 0.4852(3) 0.68947(9) 0.0526(7) 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
N1 C28 1.284(3) . ?
N1 N2 1.379(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.413(4) . ?
C1 C13 1.471(4) . ?
N2 C21 1.284(3) . ?
C2 C3 1.380(4) . ?
N3 C14 1.288(3) . ?
N3 N4 1.386(3) . ?
C3 C4 1.373(5) . ?
N4 C13 1.288(3) . ?
C4 C5 1.381(5) . ?
C5 C6 1.369(4) . ?
C6 C7 1.471(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.372(4) . ?
C12 C13 1.481(4) . ?
C14 C15 1.474(4) . ?
C14 C21 1.505(3) . ?
C15 C20 1.363(4) . ?
C15 C16 1.375(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.352(6) . ?
C18 C19 1.354(5) . ?
C19 C20 1.399(4) . ?
C21 C22 1.477(4) . ?
C22 C23 1.371(4) . ?
C22 C27 1.388(4) . ?
C23 C24 1.373(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.365(4) . ?
C26 C27 1.367(4) . ?
C28 C29 1.468(4) . ?
C28 C40 1.488(4) . ?
C29 C30 1.385(4) . ?
C29 C34 1.401(4) . ?
C30 C31 1.383(4) . ?
C31 C32 1.380(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.372(4) . ?
C34 C35 1.470(4) . ?
C35 C36 1.377(4) . ?
C35 C40 1.404(4) . ?
C36 C37 1.387(5) . ?
C37 C38 1.367(5) . ?
C38 C39 1.395(4) . ?
C39 C40 1.383(4) . ?

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
C28 N1 N2 117.7(2) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 C13 132.6(3) . . ?
C6 C1 C13 107.6(2) . . ?
C21 N2 N1 116.8(2) . . ?
C3 C2 C1 118.9(3) . . ?
C14 N3 N4 116.6(2) . . ?
C4 C3 C2 121.2(3) . . ?
C13 N4 N3 116.0(2) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C7 131.0(3) . . ?
C1 C6 C7 108.8(2) . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 C6 131.4(3) . . ?
C12 C7 C6 108.5(2) . . ?
C9 C8 C7 118.0(3) . . ?
C8 C9 C10 121.8(3) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 118.6(3) . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 C13 130.5(3) . . ?
C7 C12 C13 108.3(2) . . ?
N4 C13 C1 132.7(3) . . ?
N4 C13 C12 120.6(3) . . ?
C1 C13 C12 106.7(2) . . ?
N3 C14 C15 118.5(2) . . ?
N3 C14 C21 123.5(2) . . ?
C15 C14 C21 118.1(2) . . ?
C20 C15 C16 117.9(3) . . ?
C20 C15 C14 121.2(3) . . ?
C16 C15 C14 120.9(3) . . ?
C17 C16 C15 121.3(3) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 120.0(4) . . ?
C18 C19 C20 119.8(4) . . ?
C15 C20 C19 120.8(3) . . ?
N2 C21 C22 119.8(2) . . ?
N2 C21 C14 121.9(2) . . ?
C22 C21 C14 118.2(2) . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 C21 120.8(2) . . ?
C27 C22 C21 120.3(2) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C24 C25 119.4(3) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 120.8(3) . . ?
C26 C27 C22 119.9(3) . . ?
N1 C28 C29 121.3(3) . . ?
N1 C28 C40 132.4(3) . . ?
C29 C28 C40 106.3(2) . . ?
C30 C29 C34 120.4(3) . . ?
C30 C29 C28 130.8(3) . . ?
C34 C29 C28 108.8(3) . . ?
C31 C30 C29 118.4(3) . . ?
C32 C31 C30 121.4(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 119.3(3) . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 C35 131.3(3) . . ?
C29 C34 C35 108.3(3) . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 C34 131.0(3) . . ?
C40 C35 C34 108.9(3) . . ?
C35 C36 C37 118.9(3) . . ?
C38 C37 C36 121.0(3) . . ?
C37 C38 C39 121.1(3) . . ?
C40 C39 C38 118.0(3) . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 C28 131.5(3) . . ?
C35 C40 C28 107.6(3) . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_CBHBz-III
_database_code_depnum_ccdc_archive 'CCDC 2427349'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C32 H26 N4'
_chemical_formula_weight         466.57

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

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

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

_cell_length_a                   10.3829(7)
_cell_length_b                   10.6700(7)
_cell_length_c                   13.3452(8)
_cell_angle_alpha                100.606(2)
_cell_angle_beta                 94.261(2)
_cell_angle_gamma                113.760(2)
_cell_volume                     1311.79(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8502
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27627
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6480
_reflns_number_gt                4644
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.3495P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6480
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
N3 N 0.16005(14) 0.54526(14) 0.41927(11) 0.0537(3) Uani 1 1 d . . . . .
N4 N 0.27659(16) 0.61152(15) 0.50098(12) 0.0612(4) Uani 1 1 d . . . . .
N2 N 0.32744(15) 0.34281(15) 0.38954(11) 0.0555(3) Uani 1 1 d . . . . .
N1 N 0.35397(16) 0.40946(17) 0.30720(11) 0.0627(4) Uani 1 1 d . . . . .
C15 C 0.16347(17) 0.26893(15) 0.50646(12) 0.0477(4) Uani 1 1 d . . . . .
C10 C 0.05427(17) 0.28360(17) 0.55332(12) 0.0523(4) Uani 1 1 d . . . . .
H10 H 0.016462 0.343017 0.534343 0.063 Uiso 1 1 calc R U . . .
C16 C 0.21641(16) 0.34352(15) 0.42478(12) 0.0470(3) Uani 1 1 d . . . . .
C23 C 0.13201(16) 0.41526(15) 0.38300(12) 0.0465(3) Uani 1 1 d . . . . .
C22 C 0.00885(17) 0.33012(16) 0.29974(12) 0.0497(4) Uani 1 1 d . . . . .
C24 C 0.31684(18) 0.74442(17) 0.52580(13) 0.0572(4) Uani 1 1 d . . . . .
H24 H 0.268947 0.784229 0.490047 0.069 Uiso 1 1 calc R U . . .
C26 C 0.47760(19) 0.97302(18) 0.63370(14) 0.0585(4) Uani 1 1 d . . . . .
H26 H 0.429633 1.010189 0.595232 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2186(2) 0.17938(19) 0.53648(14) 0.0632(5) Uani 1 1 d . . . . .
H14 H 0.292643 0.168372 0.506560 0.076 Uiso 1 1 calc R U . . .
C11 C 0.0004(2) 0.21169(19) 0.62769(14) 0.0608(4) Uani 1 1 d . . . . .
H11 H -0.072954 0.222737 0.658536 0.073 Uiso 1 1 calc R U . . .
C25 C 0.43325(19) 0.83404(18) 0.60684(14) 0.0600(4) Uani 1 1 d . . . . .
H25 H 0.480235 0.793358 0.642500 0.072 Uiso 1 1 calc R U . . .
C27 C 0.59239(18) 1.07423(18) 0.71619(13) 0.0575(4) Uani 1 1 d . . . . .
C8 C 0.5228(2) 0.52971(18) 0.21176(14) 0.0615(4) Uani 1 1 d . . . . .
H8 H 0.449610 0.530913 0.167929 0.074 Uiso 1 1 calc R U . . .
C9 C 0.48442(19) 0.46317(17) 0.29702(14) 0.0580(4) Uani 1 1 d . . . . .
H9 H 0.553790 0.459831 0.343355 0.070 Uiso 1 1 calc R U . . .
C17 C -0.0231(2) 0.19098(18) 0.25768(14) 0.0666(5) Uani 1 1 d . . . . .
H17 H 0.035943 0.152099 0.280624 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6917(2) 0.65776(19) 0.10522(15) 0.0657(5) Uani 1 1 d . . . . .
C28 C 0.6291(2) 1.21718(19) 0.72912(16) 0.0676(5) Uani 1 1 d . . . . .
H28 H 0.580764 1.247143 0.684426 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0556(2) 0.1240(2) 0.65584(15) 0.0673(5) Uani 1 1 d . . . . .
H12 H 0.019656 0.075481 0.706025 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1638(2) 0.1074(2) 0.61020(16) 0.0740(6) Uani 1 1 d . . . . .
H13 H 0.200197 0.047102 0.629302 0.089 Uiso 1 1 calc R U . . .
C5 C 0.6076(2) 0.7115(2) 0.05886(16) 0.0752(5) Uani 1 1 d . . . . .
H5 H 0.523358 0.704042 0.082472 0.090 Uiso 1 1 calc R U . . .
C7 C 0.6525(2) 0.5884(2) 0.19136(15) 0.0673(5) Uani 1 1 d . . . . .
H7 H 0.725636 0.586130 0.234626 0.081 Uiso 1 1 calc R U . . .
C19 C -0.2278(2) 0.1637(3) 0.14790(17) 0.0855(6) Uani 1 1 d . . . . .
H19 H -0.308334 0.107575 0.098260 0.103 Uiso 1 1 calc R U . . .
C21 C -0.0791(2) 0.3855(2) 0.26207(17) 0.0828(7) Uani 1 1 d . . . . .
H21 H -0.058988 0.479676 0.287753 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7359(2) 1.3156(2) 0.80697(18) 0.0788(6) Uani 1 1 d . . . . .
H29 H 0.759760 1.411011 0.814115 0.095 Uiso 1 1 calc R U . . .
C18 C -0.1404(3) 0.1081(2) 0.18241(16) 0.0826(6) Uani 1 1 d . . . . .
H18 H -0.159885 0.014439 0.155161 0.099 Uiso 1 1 calc R U . . .
C32 C 0.6690(2) 1.0329(2) 0.78237(17) 0.0838(7) Uani 1 1 d . . . . .
H32 H 0.649062 0.938059 0.773860 0.101 Uiso 1 1 calc R U . . .
C20 C -0.1962(3) 0.3021(3) 0.18674(19) 0.1012(8) Uani 1 1 d . . . . .
H20 H -0.254485 0.340692 0.162080 0.121 Uiso 1 1 calc R U . . .
C4 C 0.6471(3) 0.7759(2) -0.02180(17) 0.0854(6) Uani 1 1 d . . . . .
H4 H 0.589732 0.811797 -0.051649 0.103 Uiso 1 1 calc R U . . .
C30 C 0.8062(3) 1.2726(3) 0.87329(19) 0.0898(7) Uani 1 1 d . . . . .
H30 H 0.875814 1.338404 0.927445 0.108 Uiso 1 1 calc R U . . .
C1 C 0.8163(2) 0.6717(3) 0.06873(19) 0.0916(7) Uani 1 1 d . . . . .
H1 H 0.875885 0.638916 0.099541 0.110 Uiso 1 1 calc R U . . .
C3 C 0.7696(3) 0.7868(3) -0.05772(17) 0.0883(7) Uani 1 1 d . . . . .
H3 H 0.796013 0.829846 -0.112153 0.106 Uiso 1 1 calc R U . . .
C2 C 0.8535(3) 0.7340(3) -0.01312(19) 0.0988(8) Uani 1 1 d . . . . .
H2 H 0.936565 0.740118 -0.038206 0.119 Uiso 1 1 calc R U . . .
C31 C 0.7742(3) 1.1316(3) 0.86030(19) 0.1005(8) Uani 1 1 d . . . . .
H31 H 0.824376 1.103040 0.904745 0.121 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
N3 C23 1.2844(19) . ?
N3 N4 1.4084(19) . ?
N4 C24 1.274(2) . ?
N2 C16 1.279(2) . ?
N2 N1 1.4013(19) . ?
N1 C9 1.270(2) . ?
C15 C10 1.383(2) . ?
C15 C14 1.396(2) . ?
C15 C16 1.476(2) . ?
C10 C11 1.380(2) . ?
C16 C23 1.513(2) . ?
C23 C22 1.475(2) . ?
C22 C17 1.378(2) . ?
C22 C21 1.382(2) . ?
C24 C25 1.428(2) . ?
C26 C25 1.330(2) . ?
C26 C27 1.459(2) . ?
C14 C13 1.375(3) . ?
C11 C12 1.369(3) . ?
C27 C28 1.388(2) . ?
C27 C32 1.389(3) . ?
C8 C7 1.310(3) . ?
C8 C9 1.447(2) . ?
C17 C18 1.377(3) . ?
C6 C1 1.377(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.475(3) . ?
C28 C29 1.378(3) . ?
C12 C13 1.373(3) . ?
C5 C4 1.382(3) . ?
C19 C18 1.363(3) . ?
C19 C20 1.364(3) . ?
C21 C20 1.378(3) . ?
C29 C30 1.360(3) . ?
C32 C31 1.373(3) . ?
C4 C3 1.361(3) . ?
C30 C31 1.377(3) . ?
C1 C2 1.381(3) . ?
C3 C2 1.369(4) . ?

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
C23 N3 N4 112.53(13) . . ?
C24 N4 N3 111.84(14) . . ?
C16 N2 N1 111.71(13) . . ?
C9 N1 N2 114.05(15) . . ?
C10 C15 C14 118.29(15) . . ?
C10 C15 C16 120.25(13) . . ?
C14 C15 C16 121.43(15) . . ?
C11 C10 C15 121.19(15) . . ?
N2 C16 C15 120.28(14) . . ?
N2 C16 C23 122.13(14) . . ?
C15 C16 C23 117.56(13) . . ?
N3 C23 C22 118.85(14) . . ?
N3 C23 C16 122.86(14) . . ?
C22 C23 C16 118.24(13) . . ?
C17 C22 C21 117.74(16) . . ?
C17 C22 C23 120.51(15) . . ?
C21 C22 C23 121.75(15) . . ?
N4 C24 C25 121.98(16) . . ?
C25 C26 C27 127.86(17) . . ?
C13 C14 C15 120.14(17) . . ?
C12 C11 C10 119.65(17) . . ?
C26 C25 C24 123.03(16) . . ?
C28 C27 C32 118.07(18) . . ?
C28 C27 C26 119.70(17) . . ?
C32 C27 C26 122.22(17) . . ?
C7 C8 C9 125.23(19) . . ?
N1 C9 C8 118.56(17) . . ?
C22 C17 C18 121.51(19) . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C7 122.39(19) . . ?
C29 C28 C27 121.24(19) . . ?
C11 C12 C13 120.21(17) . . ?
C12 C13 C14 120.50(17) . . ?
C4 C5 C6 121.1(2) . . ?
C8 C7 C6 125.15(19) . . ?
C18 C19 C20 119.5(2) . . ?
C20 C21 C22 120.5(2) . . ?
C30 C29 C28 119.8(2) . . ?
C19 C18 C17 119.9(2) . . ?
C31 C32 C27 120.2(2) . . ?
C19 C20 C21 120.8(2) . . ?
C3 C4 C5 120.2(2) . . ?
C29 C30 C31 120.0(2) . . ?
C6 C1 C2 120.7(2) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C2 C1 120.7(2) . . ?
C32 C31 C30 120.6(2) . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.028

####################################################################### 
# 
# 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_FBB-I
_database_code_depnum_ccdc_archive 'CCDC 2425025'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C40 H26 N4'
_chemical_formula_weight         562.65

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           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                   26.8941(16)
_cell_length_b                   13.4775(8)
_cell_length_c                   18.9193(12)
_cell_angle_alpha                90
_cell_angle_beta                 121.399(2)
_cell_angle_gamma                90
_cell_volume                     5853.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9344
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57036
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7252
_reflns_number_gt                5737
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+1.9754P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7252
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
N4 N 0.23695(4) 0.32077(7) 0.27237(6) 0.0493(2) Uani 1 1 d . . . . .
N3 N 0.28944(4) 0.32764(8) 0.27591(6) 0.0490(2) Uani 1 1 d . . . . .
N1 N 0.26411(5) 0.56246(8) 0.24144(7) 0.0606(3) Uani 1 1 d . . . . .
N2 N 0.27875(5) 0.55265(8) 0.32277(7) 0.0575(3) Uani 1 1 d . . . . .
C15 C 0.33032(4) 0.46824(8) 0.45084(7) 0.0440(2) Uani 1 1 d . . . . .
C27 C 0.32449(4) 0.39693(8) 0.32077(7) 0.0435(2) Uani 1 1 d . . . . .
C14 C 0.30914(4) 0.47634(8) 0.36183(7) 0.0450(3) Uani 1 1 d . . . . .
C28 C 0.19192(5) 0.30974(8) 0.19936(7) 0.0447(3) Uani 1 1 d . . . . .
C29 C 0.13417(5) 0.28610(9) 0.18665(7) 0.0465(3) Uani 1 1 d . . . . .
C26 C 0.38277(5) 0.39878(9) 0.33054(7) 0.0463(3) Uani 1 1 d . . . . .
C13 C 0.20937(6) 0.57067(9) 0.18760(8) 0.0548(3) Uani 1 1 d . . . . .
C35 C 0.12472(5) 0.29602(9) 0.05749(8) 0.0501(3) Uani 1 1 d . . . . .
C16 C 0.33174(5) 0.55203(9) 0.49523(8) 0.0533(3) Uani 1 1 d . . . . .
H16 H 0.319061 0.612803 0.468359 0.064 Uiso 1 1 calc R U . . .
C34 C 0.09421(5) 0.27643(9) 0.10161(8) 0.0492(3) Uani 1 1 d . . . . .
C40 C 0.18385(5) 0.31528(8) 0.11604(8) 0.0472(3) Uani 1 1 d . . . . .
C12 C 0.15714(6) 0.56228(9) 0.19439(8) 0.0533(3) Uani 1 1 d . . . . .
C20 C 0.34925(6) 0.37843(10) 0.49222(8) 0.0548(3) Uani 1 1 d . . . . .
H20 H 0.348411 0.321707 0.463619 0.066 Uiso 1 1 calc R U . . .
C1 C 0.18805(6) 0.58701(10) 0.09908(8) 0.0583(3) Uani 1 1 d . . . . .
C25 C 0.39931(5) 0.32381(10) 0.29662(9) 0.0584(3) Uani 1 1 d . . . . .
H25 H 0.373748 0.271899 0.268349 0.070 Uiso 1 1 calc R U . . .
C7 C 0.10772(6) 0.57073(9) 0.11398(8) 0.0554(3) Uani 1 1 d . . . . .
C18 C 0.37052(6) 0.45591(11) 0.61896(9) 0.0618(3) Uani 1 1 d . . . . .
H18 H 0.383896 0.451571 0.675165 0.074 Uiso 1 1 calc R U . . .
C17 C 0.35173(6) 0.54540(11) 0.57833(9) 0.0602(3) Uani 1 1 d . . . . .
H17 H 0.352570 0.601725 0.607327 0.072 Uiso 1 1 calc R U . . .
C33 C 0.03693(5) 0.25038(11) 0.07342(9) 0.0638(4) Uani 1 1 d . . . . .
H33 H 0.010048 0.243006 0.017113 0.077 Uiso 1 1 calc R U . . .
C6 C 0.12716(6) 0.58493(9) 0.05517(8) 0.0565(3) Uani 1 1 d . . . . .
C30 C 0.11786(6) 0.27019(11) 0.24349(9) 0.0609(3) Uani 1 1 d . . . . .
H30 H 0.144708 0.275935 0.299959 0.073 Uiso 1 1 calc R U . . .
C19 C 0.36934(6) 0.37296(11) 0.57572(9) 0.0635(3) Uani 1 1 d . . . . .
H19 H 0.382221 0.312507 0.603081 0.076 Uiso 1 1 calc R U . . .
C39 C 0.22197(6) 0.33677(10) 0.08962(9) 0.0602(3) Uani 1 1 d . . . . .
H39 H 0.260949 0.350449 0.127683 0.072 Uiso 1 1 calc R U . . .
C36 C 0.10453(7) 0.29745(11) -0.02620(8) 0.0648(4) Uani 1 1 d . . . . .
H36 H 0.065550 0.284791 -0.064953 0.078 Uiso 1 1 calc R U . . .
C8 C 0.05234(7) 0.56631(11) 0.10164(10) 0.0678(4) Uani 1 1 d . . . . .
H8 H 0.019684 0.572015 0.048645 0.081 Uiso 1 1 calc R U . . .
C11 C 0.15038(7) 0.54897(10) 0.26150(9) 0.0630(3) Uani 1 1 d . . . . .
H11 H 0.182728 0.542735 0.314718 0.076 Uiso 1 1 calc R U . . .
C24 C 0.45304(6) 0.32546(12) 0.30434(11) 0.0735(4) Uani 1 1 d . . . . .
H24 H 0.463398 0.275058 0.280888 0.088 Uiso 1 1 calc R U . . .
C38 C 0.20096(8) 0.33751(11) 0.00556(10) 0.0710(4) Uani 1 1 d . . . . .
H38 H 0.226216 0.351404 -0.012873 0.085 Uiso 1 1 calc R U . . .
C32 C 0.02081(6) 0.23568(12) 0.13097(11) 0.0718(4) Uani 1 1 d . . . . .
H32 H -0.017548 0.218902 0.112917 0.086 Uiso 1 1 calc R U . . .
C4 C 0.12661(9) 0.60748(12) -0.06976(10) 0.0796(5) Uani 1 1 d . . . . .
H4 H 0.106258 0.613705 -0.127101 0.096 Uiso 1 1 calc R U . . .
C21 C 0.42202(6) 0.47498(11) 0.37296(10) 0.0668(4) Uani 1 1 d . . . . .
H21 H 0.411770 0.526237 0.395837 0.080 Uiso 1 1 calc R U . . .
C5 C 0.09622(7) 0.59489(11) -0.03023(9) 0.0692(4) Uani 1 1 d . . . . .
H5 H 0.055722 0.593110 -0.060233 0.083 Uiso 1 1 calc R U . . .
C37 C 0.14331(8) 0.31801(11) -0.05120(10) 0.0732(4) Uani 1 1 d . . . . .
H37 H 0.130255 0.318699 -0.107402 0.088 Uiso 1 1 calc R U . . .
C23 C 0.49145(6) 0.40101(13) 0.34644(12) 0.0793(5) Uani 1 1 d . . . . .
H23 H 0.527680 0.402057 0.351290 0.095 Uiso 1 1 calc R U . . .
C31 C 0.06029(6) 0.24531(13) 0.21447(10) 0.0718(4) Uani 1 1 d . . . . .
H31 H 0.048258 0.235037 0.251918 0.086 Uiso 1 1 calc R U . . .
C10 C 0.09458(7) 0.54510(11) 0.24796(10) 0.0709(4) Uani 1 1 d . . . . .
H10 H 0.089584 0.536833 0.292687 0.085 Uiso 1 1 calc R U . . .
C22 C 0.47622(6) 0.47493(13) 0.38131(12) 0.0819(5) Uani 1 1 d . . . . .
H22 H 0.502547 0.525457 0.410811 0.098 Uiso 1 1 calc R U . . .
C9 C 0.04628(7) 0.55333(12) 0.16911(11) 0.0734(4) Uani 1 1 d . . . . .
H9 H 0.009223 0.550079 0.161376 0.088 Uiso 1 1 calc R U . . .
C3 C 0.18667(10) 0.61104(13) -0.02603(11) 0.0858(5) Uani 1 1 d . . . . .
H3 H 0.206200 0.620375 -0.054125 0.103 Uiso 1 1 calc R U . . .
C2 C 0.21824(8) 0.60083(12) 0.05955(10) 0.0758(4) Uani 1 1 d . . . . .
H2 H 0.258729 0.603280 0.089282 0.091 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
N4 C28 1.2860(14) . ?
N4 N3 1.3809(13) . ?
N3 C27 1.2835(14) . ?
N1 C13 1.2862(17) . ?
N1 N2 1.3816(16) . ?
N2 C14 1.2816(15) . ?
C15 C20 1.3864(17) . ?
C15 C16 1.3960(17) . ?
C15 C14 1.4740(16) . ?
C27 C26 1.4798(15) . ?
C27 C14 1.5011(16) . ?
C28 C40 1.4769(17) . ?
C28 C29 1.4771(15) . ?
C29 C30 1.3734(18) . ?
C29 C34 1.3996(17) . ?
C26 C25 1.3886(18) . ?
C26 C21 1.3893(17) . ?
C13 C1 1.4771(18) . ?
C13 C12 1.4799(19) . ?
C35 C36 1.3807(18) . ?
C35 C40 1.4099(16) . ?
C35 C34 1.4676(18) . ?
C16 C17 1.3741(19) . ?
C34 C33 1.3874(17) . ?
C40 C39 1.3852(17) . ?
C12 C11 1.3849(19) . ?
C12 C7 1.4096(17) . ?
C20 C19 1.3797(19) . ?
C1 C2 1.373(2) . ?
C1 C6 1.398(2) . ?
C25 C24 1.3747(18) . ?
C7 C8 1.383(2) . ?
C7 C6 1.468(2) . ?
C18 C19 1.376(2) . ?
C18 C17 1.377(2) . ?
C33 C32 1.380(2) . ?
C6 C5 1.3857(18) . ?
C30 C31 1.3875(18) . ?
C39 C38 1.383(2) . ?
C36 C37 1.379(2) . ?
C8 C9 1.380(2) . ?
C11 C10 1.386(2) . ?
C24 C23 1.371(2) . ?
C38 C37 1.375(2) . ?
C32 C31 1.376(2) . ?
C4 C5 1.376(2) . ?
C4 C3 1.380(3) . ?
C21 C22 1.382(2) . ?
C23 C22 1.370(3) . ?
C10 C9 1.381(2) . ?
C3 C2 1.389(2) . ?

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
C28 N4 N3 115.27(10) . . ?
C27 N3 N4 117.45(10) . . ?
C13 N1 N2 115.77(12) . . ?
C14 N2 N1 116.43(11) . . ?
C20 C15 C16 118.66(11) . . ?
C20 C15 C14 121.30(10) . . ?
C16 C15 C14 120.04(11) . . ?
N3 C27 C26 117.39(10) . . ?
N3 C27 C14 123.75(10) . . ?
C26 C27 C14 118.84(9) . . ?
N2 C14 C15 117.97(11) . . ?
N2 C14 C27 122.58(11) . . ?
C15 C14 C27 119.45(9) . . ?
N4 C28 C40 132.30(11) . . ?
N4 C28 C29 121.45(11) . . ?
C40 C28 C29 106.25(9) . . ?
C30 C29 C34 121.22(11) . . ?
C30 C29 C28 130.07(11) . . ?
C34 C29 C28 108.65(10) . . ?
C25 C26 C21 118.36(12) . . ?
C25 C26 C27 120.23(10) . . ?
C21 C26 C27 121.41(12) . . ?
N1 C13 C1 121.24(13) . . ?
N1 C13 C12 132.16(12) . . ?
C1 C13 C12 106.53(11) . . ?
C36 C35 C40 120.47(12) . . ?
C36 C35 C34 130.73(12) . . ?
C40 C35 C34 108.80(11) . . ?
C17 C16 C15 120.50(12) . . ?
C33 C34 C29 119.96(12) . . ?
C33 C34 C35 131.67(12) . . ?
C29 C34 C35 108.36(10) . . ?
C39 C40 C35 119.92(12) . . ?
C39 C40 C28 132.15(11) . . ?
C35 C40 C28 107.91(10) . . ?
C11 C12 C7 119.96(14) . . ?
C11 C12 C13 132.33(12) . . ?
C7 C12 C13 107.71(12) . . ?
C19 C20 C15 120.18(12) . . ?
C2 C1 C6 121.40(13) . . ?
C2 C1 C13 130.34(14) . . ?
C6 C1 C13 108.25(12) . . ?
C24 C25 C26 120.74(13) . . ?
C8 C7 C12 120.38(13) . . ?
C8 C7 C6 130.92(13) . . ?
C12 C7 C6 108.70(12) . . ?
C19 C18 C17 119.45(13) . . ?
C16 C17 C18 120.45(13) . . ?
C32 C33 C34 118.38(13) . . ?
C5 C6 C1 119.77(14) . . ?
C5 C6 C7 131.45(14) . . ?
C1 C6 C7 108.77(11) . . ?
C29 C30 C31 118.27(13) . . ?
C18 C19 C20 120.76(13) . . ?
C38 C39 C40 118.73(13) . . ?
C37 C36 C35 118.70(14) . . ?
C9 C8 C7 119.01(14) . . ?
C12 C11 C10 118.84(14) . . ?
C23 C24 C25 120.39(15) . . ?
C37 C38 C39 121.04(14) . . ?
C31 C32 C33 121.38(12) . . ?
C5 C4 C3 121.33(15) . . ?
C22 C21 C26 120.29(14) . . ?
C4 C5 C6 118.68(16) . . ?
C38 C37 C36 121.12(14) . . ?
C22 C23 C24 119.72(13) . . ?
C32 C31 C30 120.78(14) . . ?
C9 C10 C11 121.02(15) . . ?
C23 C22 C21 120.49(14) . . ?
C8 C9 C10 120.79(16) . . ?
C4 C3 C2 120.61(17) . . ?
C1 C2 C3 118.20(17) . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.025

####################################################################### 
# 
# 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_NMBB-II
_database_code_depnum_ccdc_archive 'CCDC 2425032'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C40 H34 N4 O2'
_chemical_formula_weight         602.71

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      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'

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

_cell_length_a                   9.9995(9)
_cell_length_b                   21.219(2)
_cell_length_c                   15.4151(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3270.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33864
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4055
_reflns_number_gt                3325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.991

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+0.4169P] 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 1316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.9(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4055
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
N1 N 0.6162(2) 0.29127(13) 0.40798(17) 0.0626(6) Uani 1 1 d . . . . .
N2 N 0.5899(2) 0.24344(12) 0.34766(16) 0.0602(6) Uani 1 1 d . . . . .
C20 C 0.7666(3) 0.16467(15) 0.1726(2) 0.0613(7) Uani 1 1 d . . . . .
C14 C 0.6841(2) 0.23225(14) 0.29386(18) 0.0536(6) Uani 1 1 d . . . . .
C15 C 0.6644(2) 0.18163(13) 0.22904(18) 0.0539(6) Uani 1 1 d . . . . .
C19 C 0.7486(3) 0.11617(17) 0.1128(2) 0.0709(8) Uani 1 1 d . . . . .
C16 C 0.5437(3) 0.14838(16) 0.2246(2) 0.0656(7) Uani 1 1 d . . . . .
O1 O 0.7578(4) 0.48176(15) 0.89447(19) 0.1104(12) Uani 1 1 d . . . . .
C6 C 0.6167(3) 0.30841(17) 0.6383(2) 0.0656(7) Uani 1 1 d . . . . .
C18 C 0.6288(4) 0.08482(17) 0.1090(3) 0.0760(9) Uani 1 1 d . . . . .
C7 C 0.6007(3) 0.32496(15) 0.5530(2) 0.0661(8) Uani 1 1 d . . . . .
C17 C 0.5275(3) 0.10055(17) 0.1650(3) 0.0784(9) Uani 1 1 d . . . . .
C11 C 0.6925(4) 0.46190(18) 0.7456(3) 0.0813(10) Uani 1 1 d . . . . .
C8 C 0.6085(4) 0.39060(16) 0.5314(2) 0.0719(8) Uani 1 1 d . . . . .
C13 C 0.5783(3) 0.27724(16) 0.4845(2) 0.0661(7) Uani 1 1 d . . . . .
C9 C 0.6342(4) 0.43468(18) 0.5936(3) 0.0764(9) Uani 1 1 d . . . . .
C10 C 0.6566(3) 0.41782(15) 0.6805(2) 0.0681(8) Uani 1 1 d . . . . .
C4 C 0.6667(4) 0.33601(18) 0.7910(3) 0.0755(9) Uani 1 1 d . . . . .
C5 C 0.6462(3) 0.35305(15) 0.7037(2) 0.0643(7) Uani 1 1 d . . . . .
C3 C 0.7013(5) 0.3792(2) 0.8517(3) 0.0849(11) Uani 1 1 d . . . . .
C2 C 0.7171(4) 0.4430(2) 0.8280(3) 0.0831(10) Uani 1 1 d . . . . .
C12 C 0.5239(6) 0.2142(2) 0.5091(3) 0.1063(16) Uani 1 1 d . . . . .
H12A H 0.475725 0.196710 0.460919 0.159 Uiso 1 1 calc R U . . .
H12B H 0.464694 0.218763 0.557717 0.159 Uiso 1 1 calc R U . . .
H12C H 0.596289 0.186694 0.524448 0.159 Uiso 1 1 calc R U . . .
C1 C 0.8066(8) 0.5423(3) 0.8708(4) 0.132(2) Uani 1 1 d . . . . .
H1A H 0.872121 0.537996 0.825716 0.198 Uiso 1 1 calc R U . . .
H1B H 0.846743 0.562055 0.920451 0.198 Uiso 1 1 calc R U . . .
H1C H 0.733814 0.567825 0.850358 0.198 Uiso 1 1 calc R U . . .
H20 H 0.854(4) 0.1833(17) 0.177(2) 0.066(9) Uiso 1 1 d . . . . .
H8 H 0.593(3) 0.4029(16) 0.470(2) 0.061(8) Uiso 1 1 d . . . . .
H16 H 0.475(4) 0.1595(16) 0.266(3) 0.077(10) Uiso 1 1 d . . . . .
H17 H 0.443(4) 0.0775(16) 0.157(2) 0.073(9) Uiso 1 1 d . . . . .
H6 H 0.615(4) 0.263(2) 0.655(3) 0.088(12) Uiso 1 1 d . . . . .
H9 H 0.641(4) 0.481(2) 0.575(3) 0.097(13) Uiso 1 1 d . . . . .
H3 H 0.736(5) 0.369(2) 0.917(4) 0.114(16) Uiso 1 1 d . . . . .
H19 H 0.813(5) 0.111(2) 0.073(3) 0.090(12) Uiso 1 1 d . . . . .
H4 H 0.653(6) 0.295(3) 0.809(4) 0.110(16) Uiso 1 1 d . . . . .
H18 H 0.622(4) 0.053(2) 0.066(3) 0.084(11) Uiso 1 1 d . . . . .
H11 H 0.696(5) 0.510(3) 0.725(3) 0.106(14) Uiso 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
N1 C13 1.274(4) . ?
N1 N2 1.401(4) . ?
N2 C14 1.277(4) . ?
C20 C15 1.389(4) . ?
C20 C19 1.393(5) . ?
C14 C15 1.480(4) . ?
C14 C14 1.518(5) 6_655 ?
C15 C16 1.400(4) . ?
C19 C18 1.371(5) . ?
C16 C17 1.379(5) . ?
O1 C2 1.375(5) . ?
O1 C1 1.422(6) . ?
C6 C7 1.370(5) . ?
C6 C5 1.414(5) . ?
C18 C17 1.372(5) . ?
C7 C8 1.434(5) . ?
C7 C13 1.480(5) . ?
C11 C2 1.354(7) . ?
C11 C10 1.418(5) . ?
C8 C9 1.364(5) . ?
C13 C12 1.492(5) . ?
C9 C10 1.405(5) . ?
C10 C5 1.424(5) . ?
C4 C3 1.354(6) . ?
C4 C5 1.409(5) . ?
C3 C2 1.411(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
C13 N1 N2 112.9(3) . . ?
C14 N2 N1 115.3(2) . . ?
C15 C20 C19 120.7(3) . . ?
N2 C14 C15 118.4(2) . . ?
N2 C14 C14 123.2(2) . 6_655 ?
C15 C14 C14 118.4(2) . 6_655 ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 120.9(2) . . ?
C16 C15 C14 120.9(2) . . ?
C18 C19 C20 120.0(3) . . ?
C17 C16 C15 120.3(3) . . ?
C2 O1 C1 116.8(4) . . ?
C7 C6 C5 122.4(3) . . ?
C19 C18 C17 120.0(3) . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 C13 121.8(3) . . ?
C8 C7 C13 120.4(3) . . ?
C18 C17 C16 120.8(3) . . ?
C2 C11 C10 121.0(4) . . ?
C9 C8 C7 120.9(3) . . ?
N1 C13 C7 117.1(3) . . ?
N1 C13 C12 123.6(3) . . ?
C7 C13 C12 119.1(3) . . ?
C8 C9 C10 121.7(3) . . ?
C9 C10 C11 123.2(3) . . ?
C9 C10 C5 118.3(3) . . ?
C11 C10 C5 118.5(3) . . ?
C3 C4 C5 121.5(4) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 C10 118.5(3) . . ?
C6 C5 C10 118.9(3) . . ?
C4 C3 C2 120.0(4) . . ?
C11 C2 O1 125.2(4) . . ?
C11 C2 C3 120.4(4) . . ?
O1 C2 C3 114.4(4) . . ?

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_FNBHB-II
_database_code_depnum_ccdc_archive 'CCDC 2425028'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C24 H19 N5 O2'
_chemical_formula_weight         409.44

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

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

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

_cell_length_a                   8.9156(12)
_cell_length_b                   9.8977(14)
_cell_length_c                   12.0300(17)
_cell_angle_alpha                78.532(4)
_cell_angle_beta                 88.488(4)
_cell_angle_gamma                83.005(4)
_cell_volume                     1032.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7167
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34488
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         28.618
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5228
_reflns_number_gt                2891
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+0.0898P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5228
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.77040(14) 0.27423(13) 0.28083(11) 0.0570(3) Uani 1 1 d . . . . .
N1 N 0.82322(14) 0.14594(12) 0.25630(11) 0.0566(3) Uani 1 1 d . . . . .
O1 O 0.11535(16) 1.38887(13) 0.12761(13) 0.0906(4) Uani 1 1 d . . . . .
N3 N 0.64818(15) 0.60789(13) 0.13991(12) 0.0620(4) Uani 1 1 d . . . . .
O2 O 0.33094(17) 1.41627(13) 0.18935(13) 0.0956(5) Uani 1 1 d . . . . .
N5 N 0.24564(18) 1.34702(14) 0.15485(12) 0.0682(4) Uani 1 1 d . . . . .
N4 N 0.59664(16) 0.73645(13) 0.16607(12) 0.0652(4) Uani 1 1 d . . . . .
C1 C 1.05690(16) 0.13356(15) 0.37335(11) 0.0479(4) Uani 1 1 d . . . . .
C13 C 0.94843(16) 0.08607(14) 0.30331(12) 0.0485(4) Uani 1 1 d . . . . .
C19 C 0.41618(16) 0.93751(14) 0.13106(12) 0.0490(4) Uani 1 1 d . . . . .
C16 C 0.66832(16) 0.50598(15) 0.22396(13) 0.0552(4) Uani 1 1 d . . . . .
C12 C 1.00724(17) -0.05769(15) 0.29488(13) 0.0531(4) Uani 1 1 d . . . . .
C15 C 0.73447(16) 0.37258(15) 0.19609(13) 0.0517(4) Uani 1 1 d . . . . .
C6 C 1.16985(16) 0.02207(16) 0.40930(12) 0.0528(4) Uani 1 1 d . . . . .
C7 C 1.13870(17) -0.09646(16) 0.36038(12) 0.0551(4) Uani 1 1 d . . . . .
C22 C 0.30437(17) 1.20399(15) 0.14615(12) 0.0523(4) Uani 1 1 d . . . . .
C23 C 0.43922(18) 1.14683(16) 0.19778(13) 0.0573(4) Uani 1 1 d . . . . .
H23 H 0.492245 1.197610 0.237160 0.069 Uiso 1 1 calc R U . . .
C18 C 0.47599(18) 0.79641(16) 0.12002(13) 0.0553(4) Uani 1 1 d . . . . .
C21 C 0.22308(18) 1.13265(17) 0.08715(13) 0.0593(4) Uani 1 1 d . . . . .
H21 H 0.131672 1.173292 0.053223 0.071 Uiso 1 1 calc R U . . .
C20 C 0.28049(17) 0.99888(16) 0.07942(13) 0.0586(4) Uani 1 1 d . . . . .
H20 H 0.227559 0.949124 0.039045 0.070 Uiso 1 1 calc R U . . .
C2 C 1.06327(18) 0.25965(17) 0.40467(13) 0.0581(4) Uani 1 1 d . . . . .
H2 H 0.989746 0.334127 0.380445 0.070 Uiso 1 1 calc R U . . .
C24 C 0.49428(17) 1.01327(16) 0.19015(13) 0.0554(4) Uani 1 1 d . . . . .
H24 H 0.585209 0.973151 0.225106 0.067 Uiso 1 1 calc R U . . .
C5 C 1.28516(18) 0.0367(2) 0.47872(14) 0.0687(5) Uani 1 1 d . . . . .
H5 H 1.358405 -0.037504 0.504461 0.082 Uiso 1 1 calc R U . . .
C11 C 0.9529(2) -0.14786(17) 0.23646(15) 0.0677(5) Uani 1 1 d . . . . .
H11 H 0.865135 -0.121630 0.193573 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7577(2) 0.36134(17) 0.07543(14) 0.0746(5) Uani 1 1 d . . . . .
H14A H 0.845143 0.404722 0.046293 0.112 Uiso 1 1 calc R U . . .
H14B H 0.670535 0.406827 0.032124 0.112 Uiso 1 1 calc R U . . .
H14C H 0.772622 0.265199 0.069876 0.112 Uiso 1 1 calc R U . . .
C8 C 1.2162(2) -0.22753(18) 0.36758(15) 0.0725(5) Uani 1 1 d . . . . .
H8 H 1.302956 -0.254688 0.411617 0.087 Uiso 1 1 calc R U . . .
C3 C 1.1814(2) 0.2731(2) 0.47293(14) 0.0714(5) Uani 1 1 d . . . . .
H3 H 1.187148 0.357600 0.494311 0.086 Uiso 1 1 calc R U . . .
C4 C 1.2898(2) 0.1636(2) 0.50932(15) 0.0772(5) Uani 1 1 d . . . . .
H4 H 1.367770 0.174788 0.555318 0.093 Uiso 1 1 calc R U . . .
C10 C 1.0325(2) -0.27892(19) 0.24316(18) 0.0812(6) Uani 1 1 d . . . . .
H10 H 0.998484 -0.341266 0.203895 0.097 Uiso 1 1 calc R U . . .
C9 C 1.1628(2) -0.31712(19) 0.30838(19) 0.0854(6) Uani 1 1 d . . . . .
H9 H 1.214970 -0.405168 0.312087 0.102 Uiso 1 1 calc R U . . .
C17 C 0.6269(3) 0.5135(2) 0.34383(15) 0.0953(7) Uani 1 1 d . . . . .
H17A H 0.616963 0.608563 0.352536 0.143 Uiso 1 1 calc R U . . .
H17B H 0.704386 0.460344 0.393643 0.143 Uiso 1 1 calc R U . . .
H17C H 0.532666 0.476605 0.362377 0.143 Uiso 1 1 calc R U . . .
H18 H 0.4147(19) 0.7496(18) 0.0770(15) 0.080(5) Uiso 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
N2 C15 1.2791(18) . ?
N2 N1 1.3846(16) . ?
N1 C13 1.2869(17) . ?
O1 N5 1.2155(18) . ?
N3 C16 1.2774(19) . ?
N3 N4 1.3923(17) . ?
O2 N5 1.2153(19) . ?
N5 C22 1.471(2) . ?
N4 C18 1.2496(19) . ?
C1 C2 1.381(2) . ?
C1 C6 1.408(2) . ?
C1 C13 1.476(2) . ?
C13 C12 1.477(2) . ?
C19 C24 1.385(2) . ?
C19 C20 1.389(2) . ?
C19 C18 1.463(2) . ?
C16 C15 1.476(2) . ?
C16 C17 1.493(2) . ?
C12 C11 1.378(2) . ?
C12 C7 1.400(2) . ?
C15 C14 1.485(2) . ?
C6 C5 1.380(2) . ?
C6 C7 1.470(2) . ?
C7 C8 1.381(2) . ?
C22 C21 1.371(2) . ?
C22 C23 1.373(2) . ?
C23 C24 1.373(2) . ?
C21 C20 1.380(2) . ?
C2 C3 1.387(2) . ?
C5 C4 1.383(3) . ?
C11 C10 1.389(2) . ?
C8 C9 1.376(3) . ?
C3 C4 1.371(3) . ?
C10 C9 1.389(3) . ?

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
C15 N2 N1 116.52(13) . . ?
C13 N1 N2 116.49(12) . . ?
C16 N3 N4 116.07(14) . . ?
O2 N5 O1 123.90(15) . . ?
O2 N5 C22 117.67(15) . . ?
O1 N5 C22 118.43(16) . . ?
C18 N4 N3 116.26(13) . . ?
C2 C1 C6 120.14(14) . . ?
C2 C1 C13 132.01(13) . . ?
C6 C1 C13 107.84(13) . . ?
N1 C13 C1 131.76(13) . . ?
N1 C13 C12 121.61(14) . . ?
C1 C13 C12 106.62(12) . . ?
C24 C19 C20 118.86(14) . . ?
C24 C19 C18 121.20(14) . . ?
C20 C19 C18 119.92(14) . . ?
N3 C16 C15 115.55(14) . . ?
N3 C16 C17 124.71(15) . . ?
C15 C16 C17 119.73(14) . . ?
C11 C12 C7 121.28(14) . . ?
C11 C12 C13 130.53(15) . . ?
C7 C12 C13 108.18(14) . . ?
N2 C15 C16 115.78(14) . . ?
N2 C15 C14 124.73(14) . . ?
C16 C15 C14 119.47(13) . . ?
C5 C6 C1 120.28(16) . . ?
C5 C6 C7 131.02(15) . . ?
C1 C6 C7 108.69(13) . . ?
C8 C7 C12 119.96(16) . . ?
C8 C7 C6 131.43(16) . . ?
C12 C7 C6 108.59(13) . . ?
C21 C22 C23 122.38(14) . . ?
C21 C22 N5 119.11(15) . . ?
C23 C22 N5 118.51(15) . . ?
C24 C23 C22 118.72(15) . . ?
N4 C18 C19 122.15(15) . . ?
C22 C21 C20 118.23(15) . . ?
C21 C20 C19 120.95(15) . . ?
C1 C2 C3 118.75(15) . . ?
C23 C24 C19 120.86(14) . . ?
C6 C5 C4 118.82(16) . . ?
C12 C11 C10 118.39(17) . . ?
C9 C8 C7 118.75(18) . . ?
C4 C3 C2 120.93(18) . . ?
C3 C4 C5 121.06(17) . . ?
C9 C10 C11 120.17(18) . . ?
C8 C9 C10 121.44(17) . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.205
_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_EIBHB-I
_database_code_depnum_ccdc_archive 'CCDC 2425022'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C38 H42 I2 N6'
_chemical_formula_weight         836.57

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'
I I -0.4742 1.8119 '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                   7.9713(7)
_cell_length_b                   15.8311(14)
_cell_length_c                   29.590(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.268(3)
_cell_angle_gamma                90
_cell_volume                     3718.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.77

_exptl_crystal_description       Needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.726
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109878
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9247
_reflns_number_gt                5242
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+8.7590P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9247
_refine_ls_number_parameters     421
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT230_EIBHB-I             
;
PROBLEM: Hirshfeld Test Diff for    N5       --C22      .        7.2 s.u.  
RESPONSE: The data for this structure were collected at room temperature.
Disorder of the atoms has been observed due to large thermal vibration.
;
# end Validation Reply Form
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
I2 I 1.20828(7) 0.45264(4) 0.40743(2) 0.1066(3) Uani 1 1 d . . . . .
I1 I 1.34753(9) 0.49830(5) 0.04401(2) 0.1303(3) Uani 1 1 d . . . . .
N2 N 0.6298(4) 0.5522(2) 0.22736(14) 0.0495(9) Uani 1 1 d . . . . .
N3 N 0.3510(5) 0.7108(2) 0.25407(14) 0.0508(9) Uani 1 1 d . . . . .
N1 N 0.7321(5) 0.5366(3) 0.19303(15) 0.0535(10) Uani 1 1 d . . . . .
N4 N 0.2465(5) 0.7263(3) 0.28824(15) 0.0519(9) Uani 1 1 d . . . . .
C16 C 0.4343(5) 0.6407(3) 0.25828(16) 0.0453(10) Uani 1 1 d . . . . .
C14 C 0.5494(5) 0.6232(3) 0.22332(16) 0.0463(10) Uani 1 1 d . . . . .
N6 N -0.3192(6) 0.7852(4) 0.42362(19) 0.0805(15) Uani 1 1 d D . . . .
C30 C -0.1848(6) 0.7716(3) 0.30448(18) 0.0519(11) Uani 1 1 d . . . . .
H30 H -0.234971 0.766392 0.274971 0.062 Uiso 1 1 calc R U . . .
C29 C -0.0086(5) 0.7765(3) 0.31189(17) 0.0484(10) Uani 1 1 d . . . . .
N5 N -0.1382(7) 0.8241(4) 0.08870(16) 0.0872(16) Uani 1 1 d D . . . .
C1 C 0.8807(6) 0.5061(3) 0.20600(18) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.9899(6) 0.4930(3) 0.16840(18) 0.0499(11) Uani 1 1 d . . . . .
C24 C -0.0530(6) 0.8481(3) 0.21456(19) 0.0541(12) Uani 1 1 d . . . . .
H24 H -0.074477 0.887300 0.236696 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0358(6) 0.7741(3) 0.22746(17) 0.0484(10) Uani 1 1 d . . . . .
C18 C 0.0995(6) 0.7591(3) 0.27475(18) 0.0487(10) Uani 1 1 d . . . . .
C8 C 0.9481(5) 0.4926(3) 0.25358(18) 0.0476(10) Uani 1 1 d . . . . .
C17 C 0.4207(7) 0.5781(3) 0.29556(19) 0.0607(13) Uani 1 1 d . . . . .
H17C H 0.349034 0.600379 0.317049 0.091 Uiso 1 1 calc R U . . .
H17B H 0.530669 0.567395 0.310525 0.091 Uiso 1 1 calc R U . . .
H17A H 0.373822 0.526417 0.283067 0.091 Uiso 1 1 calc R U . . .
C31 C -0.2851(6) 0.7744(3) 0.34002(17) 0.0535(11) Uani 1 1 d . . . . .
H31 H -0.401353 0.769981 0.334044 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9348(6) 0.5539(3) 0.28675(18) 0.0508(11) Uani 1 1 d . . . . .
H13 H 0.877436 0.603769 0.279114 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0610(6) 0.7171(3) 0.19257(19) 0.0550(12) Uani 1 1 d . . . . .
H20 H 0.118669 0.667100 0.199747 0.066 Uiso 1 1 calc R U . . .
C9 C 1.0332(6) 0.4175(3) 0.2661(2) 0.0571(12) Uani 1 1 d . . . . .
H9 H 1.042920 0.375637 0.244418 0.068 Uiso 1 1 calc R U . . .
C23 C -0.1088(6) 0.8639(3) 0.17025(19) 0.0584(12) Uani 1 1 d . . . . .
H23 H -0.167235 0.913700 0.163032 0.070 Uiso 1 1 calc R U . . .
C7 C 1.1645(6) 0.4918(3) 0.1767(2) 0.0559(12) Uani 1 1 d . . . . .
H7 H 1.213907 0.490850 0.206435 0.067 Uiso 1 1 calc R U . . .
C10 C 1.1027(7) 0.4046(3) 0.3100(2) 0.0626(14) Uani 1 1 d . . . . .
H10 H 1.158331 0.354447 0.318028 0.075 Uiso 1 1 calc R U . . .
C32 C -0.2153(6) 0.7839(3) 0.38495(19) 0.0582(12) Uani 1 1 d . . . . .
C15 C 0.5676(7) 0.6854(4) 0.1859(2) 0.0655(14) Uani 1 1 d . . . . .
H15C H 0.617705 0.736397 0.198383 0.098 Uiso 1 1 calc R U . . .
H15B H 0.458559 0.697816 0.170821 0.098 Uiso 1 1 calc R U . . .
H15A H 0.638070 0.661746 0.164509 0.098 Uiso 1 1 calc R U . . .
C12 C 1.0041(7) 0.5424(4) 0.3304(2) 0.0605(13) Uani 1 1 d . . . . .
H12 H 0.994925 0.584288 0.352061 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0585(6) 0.7875(4) 0.3562(2) 0.0622(13) Uani 1 1 d . . . . .
H34 H 0.174697 0.792566 0.362156 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0039(7) 0.7323(4) 0.1482(2) 0.0612(13) Uani 1 1 d . . . . .
H21 H 0.021246 0.692177 0.126134 0.073 Uiso 1 1 calc R U . . .
C22 C -0.0802(6) 0.8074(4) 0.13569(16) 0.0603(13) Uani 1 1 d D . . . .
C3 C 0.9200(7) 0.4904(4) 0.1239(2) 0.0640(14) Uani 1 1 d . . . . .
H3 H 0.803511 0.488550 0.117841 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0880(6) 0.4679(4) 0.3419(2) 0.0636(14) Uani 1 1 d . . . . .
C33 C -0.0403(7) 0.7912(4) 0.3918(2) 0.0661(14) Uani 1 1 d . . . . .
H33 H 0.010504 0.798696 0.421052 0.079 Uiso 1 1 calc R U . . .
C6 C 1.2646(7) 0.4919(4) 0.1412(2) 0.0669(15) Uani 1 1 d . . . . .
H6 H 1.381195 0.492017 0.147073 0.080 Uiso 1 1 calc R U . . .
C35 C -0.4924(6) 0.7715(4) 0.4151(2) 0.0837(19) Uani 1 1 d D . . . .
H35B H -0.529956 0.795333 0.385738 0.100 Uiso 1 1 calc R U . . .
H35A H -0.549610 0.801701 0.437783 0.100 Uiso 1 1 calc R U . . .
C5 C 1.1942(8) 0.4920(4) 0.0978(2) 0.0707(16) Uani 1 1 d . . . . .
C4 C 1.0198(9) 0.4904(4) 0.0884(2) 0.0761(17) Uani 1 1 d . . . . .
H4 H 0.971597 0.489443 0.058522 0.091 Uiso 1 1 calc R U . . .
C37 C -0.2408(11) 0.7941(7) 0.4664(3) 0.107(3) Uani 1 1 d . . . . .
H37B H -0.320533 0.817198 0.485999 0.129 Uiso 1 1 calc R U . . .
H37A H -0.149335 0.834290 0.465530 0.129 Uiso 1 1 calc R U . . .
C36 C -0.5438(11) 0.6806(4) 0.4156(3) 0.110(3) Uani 1 1 d D . . . .
H36C H -0.486858 0.649841 0.393619 0.165 Uiso 1 1 calc R U . . .
H36B H -0.663365 0.676226 0.408376 0.165 Uiso 1 1 calc R U . . .
H36A H -0.514156 0.657281 0.445263 0.165 Uiso 1 1 calc R U . . .
C25 C -0.2570(10) 0.8876(5) 0.0782(3) 0.128(3) Uani 1 1 d D . . . .
H25B H -0.299961 0.906535 0.106073 0.154 Uiso 1 1 calc R U . . .
H25A H -0.350632 0.863598 0.059165 0.154 Uiso 1 1 calc R U . . .
C27 C -0.1083(14) 0.7651(6) 0.0553(3) 0.155(5) Uani 1 1 d D . . . .
H27B H 0.003809 0.741854 0.061940 0.186 Uiso 1 1 calc R U . . .
H27A H -0.111264 0.793687 0.026220 0.186 Uiso 1 1 calc R U . . .
C38 C -0.1712(15) 0.7123(10) 0.4867(4) 0.181(6) Uani 1 1 d . . . . .
H38C H -0.253827 0.668495 0.481418 0.271 Uiso 1 1 calc R U . . .
H38B H -0.144125 0.719422 0.518750 0.271 Uiso 1 1 calc R U . . .
H38A H -0.071266 0.697165 0.472771 0.271 Uiso 1 1 calc R U . . .
C26 C -0.1923(16) 0.9627(9) 0.0544(7) 0.246(11) Uani 1 1 d D . . . .
H26C H -0.084016 0.978570 0.068764 0.369 Uiso 1 1 calc R U . . .
H26B H -0.269455 1.008970 0.055945 0.369 Uiso 1 1 calc R U . . .
H26A H -0.181969 0.948806 0.023181 0.369 Uiso 1 1 calc R U . . .
C28 C -0.234(2) 0.6935(9) 0.0515(5) 0.217(8) Uani 1 1 d . . . . .
H28C H -0.202984 0.652178 0.074503 0.326 Uiso 1 1 calc R U . . .
H28B H -0.234321 0.667733 0.022085 0.326 Uiso 1 1 calc R U . . .
H28A H -0.344216 0.714961 0.055414 0.326 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
I2 C11 2.098(6) . ?
I1 C5 2.096(5) . ?
N2 C14 1.294(6) . ?
N2 N1 1.382(5) . ?
N3 C16 1.293(6) . ?
N3 N4 1.390(5) . ?
N1 C1 1.304(6) . ?
N4 C18 1.310(6) . ?
C16 C14 1.471(6) . ?
C16 C17 1.494(7) . ?
C14 C15 1.499(7) . ?
N6 C37 1.367(9) . ?
N6 C35 1.397(2) . ?
N6 C32 1.473(8) . ?
C30 C31 1.379(7) . ?
C30 C29 1.403(6) . ?
C29 C34 1.381(7) . ?
C29 C18 1.484(6) . ?
N5 C25 1.396(2) . ?
N5 C27 1.398(2) . ?
N5 C22 1.449(2) . ?
C1 C8 1.476(7) . ?
C1 C2 1.489(7) . ?
C2 C3 1.383(8) . ?
C2 C7 1.391(7) . ?
C24 C23 1.369(8) . ?
C24 C19 1.403(7) . ?
C19 C20 1.399(7) . ?
C19 C18 1.464(7) . ?
C8 C13 1.391(7) . ?
C8 C9 1.402(7) . ?
C31 C32 1.401(7) . ?
C13 C12 1.369(8) . ?
C20 C21 1.371(8) . ?
C9 C10 1.379(8) . ?
C23 C22 1.394(8) . ?
C7 C6 1.376(7) . ?
C10 C11 1.389(9) . ?
C32 C33 1.396(7) . ?
C12 C11 1.384(8) . ?
C34 C33 1.372(8) . ?
C21 C22 1.398(8) . ?
C3 C4 1.375(8) . ?
C6 C5 1.355(9) . ?
C35 C36 1.498(2) . ?
C5 C4 1.392(9) . ?
C37 C38 1.510(15) . ?
C25 C26 1.498(2) . ?
C27 C28 1.509(18) . ?

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
C14 N2 N1 114.1(4) . . ?
C16 N3 N4 114.7(4) . . ?
C1 N1 N2 115.5(4) . . ?
C18 N4 N3 115.3(4) . . ?
N3 C16 C14 116.2(4) . . ?
N3 C16 C17 124.7(4) . . ?
C14 C16 C17 119.1(4) . . ?
N2 C14 C16 115.8(4) . . ?
N2 C14 C15 123.9(4) . . ?
C16 C14 C15 120.3(4) . . ?
C37 N6 C35 122.8(6) . . ?
C37 N6 C32 118.6(5) . . ?
C35 N6 C32 118.4(5) . . ?
C31 C30 C29 121.4(5) . . ?
C34 C29 C30 116.8(4) . . ?
C34 C29 C18 121.7(4) . . ?
C30 C29 C18 121.0(4) . . ?
C25 N5 C27 118.7(7) . . ?
C25 N5 C22 119.7(5) . . ?
C27 N5 C22 119.8(6) . . ?
N1 C1 C8 125.2(4) . . ?
N1 C1 C2 114.2(5) . . ?
C8 C1 C2 120.4(4) . . ?
C3 C2 C7 118.5(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.9(5) . . ?
C23 C24 C19 121.7(5) . . ?
C20 C19 C24 116.1(5) . . ?
C20 C19 C18 122.7(4) . . ?
C24 C19 C18 121.2(4) . . ?
N4 C18 C19 125.3(4) . . ?
N4 C18 C29 114.3(4) . . ?
C19 C18 C29 120.2(4) . . ?
C13 C8 C9 118.2(5) . . ?
C13 C8 C1 121.9(4) . . ?
C9 C8 C1 120.0(4) . . ?
C30 C31 C32 121.3(5) . . ?
C12 C13 C8 121.5(5) . . ?
C21 C20 C19 122.4(5) . . ?
C10 C9 C8 121.1(5) . . ?
C24 C23 C22 121.6(5) . . ?
C6 C7 C2 120.4(5) . . ?
C9 C10 C11 118.8(5) . . ?
C33 C32 C31 116.7(5) . . ?
C33 C32 N6 120.8(5) . . ?
C31 C32 N6 122.4(5) . . ?
C13 C12 C11 119.3(5) . . ?
C33 C34 C29 122.2(5) . . ?
C20 C21 C22 120.8(5) . . ?
N5 C22 C23 121.8(5) . . ?
N5 C22 C21 120.8(5) . . ?
C23 C22 C21 117.3(4) . . ?
C4 C3 C2 121.2(5) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 I2 119.6(5) . . ?
C10 C11 I2 119.1(4) . . ?
C34 C33 C32 121.5(5) . . ?
C5 C6 C7 120.4(5) . . ?
N6 C35 C36 114.4(6) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 I1 120.0(5) . . ?
C4 C5 I1 119.4(5) . . ?
C3 C4 C5 119.0(6) . . ?
N6 C37 C38 113.5(9) . . ?
N5 C25 C26 114.9(8) . . ?
N5 C27 C28 113.6(11) . . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_NBB-I
_database_code_depnum_ccdc_archive 'CCDC 2425029'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C38 H30 N4 O2'
_chemical_formula_weight         574.66

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5848(16)
_cell_length_b                   26.074(4)
_cell_length_c                   11.1341(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.403(5)
_cell_angle_gamma                90
_cell_volume                     3063.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      6.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75825
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         26.979
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6661
_reflns_number_gt                4168
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.3237P] 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         6661
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
O2 O 0.97031(16) 0.48616(7) 0.24894(16) 0.0750(5) Uani 1 1 d . . . . .
N3 N 0.39261(16) 0.55006(7) 0.87843(16) 0.0529(5) Uani 1 1 d . . . . .
N4 N 0.48317(17) 0.54685(7) 0.79228(16) 0.0558(5) Uani 1 1 d . . . . .
N2 N 0.46694(16) 0.67205(7) 0.83308(16) 0.0549(5) Uani 1 1 d . . . . .
N1 N 0.33909(17) 0.67175(8) 0.78627(18) 0.0602(5) Uani 1 1 d . . . . .
C20 C 0.39834(18) 0.59363(8) 0.93222(18) 0.0450(5) Uani 1 1 d . . . . .
C13 C 0.49273(19) 0.63440(8) 0.90562(19) 0.0463(5) Uani 1 1 d . . . . .
C21 C 0.31876(18) 0.60284(8) 1.03317(18) 0.0449(5) Uani 1 1 d . . . . .
O1 O -0.39592(17) 0.68582(8) 0.4461(2) 0.0927(6) Uani 1 1 d . . . . .
C14 C 0.61989(19) 0.63114(8) 0.96980(18) 0.0463(5) Uani 1 1 d . . . . .
C7 C 0.1936(2) 0.69798(8) 0.6246(2) 0.0511(5) Uani 1 1 d . . . . .
C35 C 0.7347(2) 0.46554(8) 0.4736(2) 0.0502(5) Uani 1 1 d . . . . .
C28 C 0.5718(2) 0.49077(9) 0.6520(2) 0.0530(5) Uani 1 1 d . . . . .
C27 C 0.4838(2) 0.50294(9) 0.7416(2) 0.0546(6) Uani 1 1 d . . . . .
C10 C -0.0479(2) 0.69966(8) 0.4982(2) 0.0549(6) Uani 1 1 d . . . . .
C26 C 0.3060(2) 0.65138(9) 1.0808(2) 0.0602(6) Uani 1 1 d . . . . .
H26 H 0.345004 0.679084 1.046161 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2581(2) 0.56241(9) 1.0860(2) 0.0569(6) Uani 1 1 d . . . . .
H22 H 0.264342 0.529447 1.055053 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7416(2) 0.51426(8) 0.5280(2) 0.0528(5) Uani 1 1 d . . . . .
C5 C -0.0354(2) 0.69102(8) 0.6246(2) 0.0542(6) Uani 1 1 d . . . . .
C29 C 0.6590(2) 0.52567(9) 0.6186(2) 0.0565(6) Uani 1 1 d . . . . .
H29 H 0.664195 0.557545 0.656190 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6459(2) 0.42960(9) 0.5102(2) 0.0594(6) Uani 1 1 d . . . . .
H36 H 0.641675 0.397158 0.475342 0.071 Uiso 1 1 calc R U . . .
C8 C 0.1790(2) 0.70963(9) 0.5007(2) 0.0594(6) Uani 1 1 d . . . . .
H8 H 0.250118 0.717008 0.459705 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1787(2) 0.61905(10) 1.2311(2) 0.0610(6) Uani 1 1 d . . . . .
H24 H 0.133004 0.624307 1.298087 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0870(2) 0.68987(8) 0.6845(2) 0.0548(6) Uani 1 1 d . . . . .
H6 H 0.095534 0.683417 0.766845 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8139(2) 0.45441(9) 0.3785(2) 0.0562(6) Uani 1 1 d . . . . .
H34 H 0.811232 0.422222 0.342384 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8931(2) 0.49118(9) 0.3411(2) 0.0571(6) Uani 1 1 d . . . . .
C9 C 0.0625(2) 0.71023(9) 0.4403(2) 0.0625(6) Uani 1 1 d . . . . .
H9 H 0.055670 0.717844 0.358407 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3210(2) 0.69390(8) 0.6854(2) 0.0538(6) Uani 1 1 d . . . . .
C15 C 0.6628(2) 0.58562(9) 1.0223(2) 0.0579(6) Uani 1 1 d . . . . .
H15 H 0.611331 0.556666 1.016817 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1891(2) 0.57076(10) 1.1836(2) 0.0629(6) Uani 1 1 d . . . . .
H23 H 0.148742 0.543349 1.218040 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5664(2) 0.44204(9) 0.5961(2) 0.0596(6) Uani 1 1 d . . . . .
H37 H 0.507460 0.418074 0.618450 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8271(2) 0.55069(9) 0.4882(2) 0.0653(7) Uani 1 1 d . . . . .
H31 H 0.833302 0.582777 0.524606 0.078 Uiso 1 1 calc R U . . .
C11 C -0.1704(2) 0.69804(9) 0.4359(2) 0.0658(7) Uani 1 1 d . . . . .
H11 H -0.179299 0.703342 0.353080 0.079 Uiso 1 1 calc R U . . .
C32 C 0.9004(2) 0.53943(10) 0.3970(2) 0.0687(7) Uani 1 1 d . . . . .
H32 H 0.956096 0.563955 0.371338 0.082 Uiso 1 1 calc R U . . .
C25 C 0.2364(2) 0.65932(10) 1.1788(2) 0.0671(7) Uani 1 1 d . . . . .
H25 H 0.228681 0.692238 1.209561 0.080 Uiso 1 1 calc R U . . .
C19 C 0.6971(2) 0.67381(10) 0.9809(2) 0.0695(7) Uani 1 1 d . . . . .
H19 H 0.669508 0.704825 0.946942 0.083 Uiso 1 1 calc R U . . .
C2 C -0.2745(2) 0.68879(9) 0.4969(3) 0.0703(7) Uani 1 1 d . . . . .
C4 C -0.1468(2) 0.68257(10) 0.6847(2) 0.0680(7) Uani 1 1 d . . . . .
H4 H -0.140470 0.677327 0.767614 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7809(2) 0.58292(11) 1.0826(2) 0.0745(7) Uani 1 1 d . . . . .
H16 H 0.809531 0.552097 1.116833 0.089 Uiso 1 1 calc R U . . .
C3 C -0.2623(3) 0.68201(10) 0.6234(3) 0.0745(7) Uani 1 1 d . . . . .
H3 H -0.334343 0.677110 0.664842 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8561(3) 0.62530(13) 1.0923(3) 0.0858(9) Uani 1 1 d . . . . .
H17 H 0.935910 0.623361 1.133355 0.103 Uiso 1 1 calc R U . . .
C38 C 0.9758(3) 0.43811(12) 0.1905(3) 0.0904(9) Uani 1 1 d . . . . .
H38A H 1.004379 0.412400 0.248058 0.136 Uiso 1 1 calc R U . . .
H38B H 1.033733 0.440139 0.128421 0.136 Uiso 1 1 calc R U . . .
H38C H 0.893061 0.429184 0.155398 0.136 Uiso 1 1 calc R U . . .
C18 C 0.8150(3) 0.67050(12) 1.0423(3) 0.0903(10) Uani 1 1 d . . . . .
H18 H 0.866786 0.699327 1.049443 0.108 Uiso 1 1 calc R U . . .
C1 C -0.4140(3) 0.68940(14) 0.3180(3) 0.1131(12) Uani 1 1 d . . . . .
H1A H -0.387077 0.722578 0.292636 0.170 Uiso 1 1 calc R U . . .
H1B H -0.502037 0.684689 0.293069 0.170 Uiso 1 1 calc R U . . .
H1C H -0.364916 0.663349 0.282234 0.170 Uiso 1 1 calc R U . . .
H1 H 0.419(2) 0.4749(9) 0.7663(19) 0.065(7) Uiso 1 1 d . . . . .
H2 H 0.393(2) 0.7072(10) 0.644(2) 0.082(8) Uiso 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
O2 C33 1.367(3) . ?
O2 C38 1.415(3) . ?
N3 C20 1.284(3) . ?
N3 N4 1.410(2) . ?
N4 C27 1.277(3) . ?
N2 C13 1.287(3) . ?
N2 N1 1.412(2) . ?
N1 C12 1.264(3) . ?
C20 C21 1.475(3) . ?
C20 C13 1.504(3) . ?
C13 C14 1.477(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.388(3) . ?
O1 C2 1.366(3) . ?
O1 C1 1.427(4) . ?
C14 C19 1.380(3) . ?
C14 C15 1.384(3) . ?
C7 C6 1.370(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.466(3) . ?
C35 C30 1.407(3) . ?
C35 C36 1.409(3) . ?
C35 C34 1.430(3) . ?
C28 C29 1.368(3) . ?
C28 C37 1.414(3) . ?
C28 C27 1.451(3) . ?
C10 C9 1.405(3) . ?
C10 C5 1.422(3) . ?
C10 C11 1.424(3) . ?
C26 C25 1.379(3) . ?
C22 C23 1.373(3) . ?
C30 C31 1.406(3) . ?
C30 C29 1.417(3) . ?
C5 C6 1.410(3) . ?
C5 C4 1.417(3) . ?
C36 C37 1.362(3) . ?
C8 C9 1.359(3) . ?
C24 C25 1.367(3) . ?
C24 C23 1.373(3) . ?
C34 C33 1.360(3) . ?
C33 C32 1.403(3) . ?
C15 C16 1.375(3) . ?
C31 C32 1.356(3) . ?
C11 C2 1.359(4) . ?
C19 C18 1.379(3) . ?
C2 C3 1.416(4) . ?
C4 C3 1.354(3) . ?
C16 C17 1.361(4) . ?
C17 C18 1.361(4) . ?

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
C33 O2 C38 118.6(2) . . ?
C20 N3 N4 111.09(17) . . ?
C27 N4 N3 112.39(19) . . ?
C13 N2 N1 112.23(17) . . ?
C12 N1 N2 113.63(19) . . ?
N3 C20 C21 119.37(19) . . ?
N3 C20 C13 122.82(19) . . ?
C21 C20 C13 117.50(18) . . ?
N2 C13 C14 119.26(18) . . ?
N2 C13 C20 123.41(18) . . ?
C14 C13 C20 117.30(17) . . ?
C26 C21 C22 118.1(2) . . ?
C26 C21 C20 121.29(19) . . ?
C22 C21 C20 120.57(19) . . ?
C2 O1 C1 117.3(2) . . ?
C19 C14 C15 118.7(2) . . ?
C19 C14 C13 120.53(19) . . ?
C15 C14 C13 120.71(19) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C12 119.7(2) . . ?
C30 C35 C36 119.3(2) . . ?
C30 C35 C34 119.2(2) . . ?
C36 C35 C34 121.4(2) . . ?
C29 C28 C37 118.9(2) . . ?
C29 C28 C27 121.6(2) . . ?
C37 C28 C27 119.5(2) . . ?
N4 C27 C28 121.7(2) . . ?
C9 C10 C5 117.9(2) . . ?
C9 C10 C11 122.7(2) . . ?
C5 C10 C11 119.3(2) . . ?
C25 C26 C21 121.0(2) . . ?
C23 C22 C21 120.4(2) . . ?
C31 C30 C35 119.2(2) . . ?
C31 C30 C29 122.0(2) . . ?
C35 C30 C29 118.8(2) . . ?
C6 C5 C4 122.7(2) . . ?
C6 C5 C10 118.9(2) . . ?
C4 C5 C10 118.3(2) . . ?
C28 C29 C30 121.3(2) . . ?
C37 C36 C35 120.4(2) . . ?
C9 C8 C7 121.0(2) . . ?
C25 C24 C23 119.3(2) . . ?
C7 C6 C5 121.8(2) . . ?
C33 C34 C35 119.6(2) . . ?
C34 C33 O2 125.5(2) . . ?
C34 C33 C32 120.7(2) . . ?
O2 C33 C32 113.8(2) . . ?
C8 C9 C10 121.7(2) . . ?
N1 C12 C7 121.0(2) . . ?
C16 C15 C14 120.4(2) . . ?
C22 C23 C24 120.9(2) . . ?
C36 C37 C28 121.1(2) . . ?
C32 C31 C30 120.6(2) . . ?
C2 C11 C10 120.3(2) . . ?
C31 C32 C33 120.7(2) . . ?
C24 C25 C26 120.3(2) . . ?
C18 C19 C14 120.1(2) . . ?
C11 C2 O1 125.2(3) . . ?
C11 C2 C3 120.2(2) . . ?
O1 C2 C3 114.6(3) . . ?
C3 C4 C5 121.0(3) . . ?
C17 C16 C15 120.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 120.4(3) . . ?

_refine_diff_density_max         0.148
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_FNBHB-I
_database_code_depnum_ccdc_archive 'CCDC 2425027'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C24 H19 N5 O2'
_chemical_formula_weight         409.44

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.913(4)
_cell_length_b                   4.8255(5)
_cell_length_c                   14.858(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.627(5)
_cell_angle_gamma                90
_cell_volume                     2005.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8900
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.15

_exptl_crystal_description       Needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52280
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         28.497
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5014
_reflns_number_gt                3509
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.6893P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5014
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50964(7) 1.5377(4) 0.66221(14) 0.0961(6) Uani 1 1 d . . . . .
N1 N 0.78600(5) -0.3561(3) 0.45028(10) 0.0463(4) Uani 1 1 d . . . . .
C1 C 0.83086(6) -0.4112(3) 0.47360(11) 0.0386(4) Uani 1 1 d . . . . .
H18 H 0.6147(7) 0.613(4) 0.4403(15) 0.064(6) Uiso 1 1 d . . . . .
O2 O 0.56665(7) 1.4736(4) 0.78512(12) 0.0854(5) Uani 1 1 d . . . . .
N2 N 0.77180(5) -0.1616(3) 0.50655(10) 0.0473(4) Uani 1 1 d . . . . .
C2 C 0.87156(6) -0.3011(3) 0.54744(11) 0.0368(4) Uani 1 1 d . . . . .
N3 N 0.68090(5) 0.3227(3) 0.48674(11) 0.0492(4) Uani 1 1 d . . . . .
C3 C 0.87486(6) -0.0962(4) 0.61394(12) 0.0435(4) Uani 1 1 d . . . . .
H3 H 0.847756 0.000292 0.618848 0.052 Uiso 1 1 calc R U . . .
N4 N 0.66673(5) 0.5079(3) 0.54741(11) 0.0521(4) Uani 1 1 d . . . . .
C4 C 0.91912(7) -0.0364(4) 0.67323(13) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.921582 0.101236 0.717992 0.061 Uiso 1 1 calc R U . . .
N5 N 0.54652(7) 1.4248(4) 0.70435(14) 0.0638(5) Uani 1 1 d . . . . .
C5 C 0.95944(7) -0.1787(4) 0.66654(13) 0.0522(5) Uani 1 1 d . . . . .
H5 H 0.988833 -0.134963 0.706532 0.063 Uiso 1 1 calc R U . . .
C6 C 0.95669(6) -0.3858(4) 0.60099(13) 0.0477(4) Uani 1 1 d . . . . .
H6 H 0.983885 -0.483341 0.597296 0.057 Uiso 1 1 calc R U . . .
C7 C 0.91281(6) -0.4454(3) 0.54101(11) 0.0385(4) Uani 1 1 d . . . . .
C8 C 0.90011(6) -0.6436(3) 0.46399(12) 0.0387(4) Uani 1 1 d . . . . .
C9 C 0.92733(7) -0.8305(4) 0.42980(13) 0.0481(4) Uani 1 1 d . . . . .
H9 H 0.959921 -0.847522 0.456806 0.058 Uiso 1 1 calc R U . . .
C10 C 0.90512(8) -0.9929(4) 0.35415(14) 0.0563(5) Uani 1 1 d . . . . .
H10 H 0.923118 -1.120474 0.330536 0.068 Uiso 1 1 calc R U . . .
C11 C 0.85692(8) -0.9688(4) 0.31341(14) 0.0568(5) Uani 1 1 d . . . . .
H11 H 0.842861 -1.079366 0.262583 0.068 Uiso 1 1 calc R U . . .
C12 C 0.82921(7) -0.7820(4) 0.34728(13) 0.0495(4) Uani 1 1 d . . . . .
H12 H 0.796653 -0.765049 0.319873 0.059 Uiso 1 1 calc R U . . .
C13 C 0.85114(6) -0.6214(3) 0.42280(11) 0.0391(4) Uani 1 1 d . . . . .
C14 C 0.70754(7) -0.0489(5) 0.36716(14) 0.0629(6) Uani 1 1 d . . . . .
H14A H 0.713010 0.112389 0.333439 0.094 Uiso 1 1 calc R U . . .
H14B H 0.673990 -0.065914 0.363064 0.094 Uiso 1 1 calc R U . . .
H14C H 0.718391 -0.210641 0.340908 0.094 Uiso 1 1 calc R U . . .
C15 C 0.73424(6) -0.0217(4) 0.46644(13) 0.0442(4) Uani 1 1 d . . . . .
C16 C 0.71744(6) 0.1762(4) 0.52671(13) 0.0455(4) Uani 1 1 d . . . . .
C17 C 0.74321(8) 0.1942(5) 0.62702(14) 0.0719(7) Uani 1 1 d . . . . .
H17A H 0.770892 0.309971 0.633909 0.108 Uiso 1 1 calc R U . . .
H17B H 0.752958 0.012092 0.650253 0.108 Uiso 1 1 calc R U . . .
H17C H 0.722391 0.272112 0.661475 0.108 Uiso 1 1 calc R U . . .
C18 C 0.62972(6) 0.6439(4) 0.50772(14) 0.0486(4) Uani 1 1 d . . . . .
C19 C 0.60907(6) 0.8452(4) 0.55934(12) 0.0434(4) Uani 1 1 d . . . . .
C20 C 0.57017(6) 1.0027(4) 0.51276(13) 0.0486(4) Uani 1 1 d . . . . .
H20 H 0.558003 0.980042 0.448998 0.058 Uiso 1 1 calc R U . . .
C21 C 0.54945(6) 1.1915(4) 0.55965(13) 0.0506(5) Uani 1 1 d . . . . .
H21 H 0.523349 1.296461 0.528403 0.061 Uiso 1 1 calc R U . . .
C22 C 0.56820(6) 1.2219(4) 0.65406(13) 0.0474(4) Uani 1 1 d . . . . .
C23 C 0.60698(7) 1.0709(4) 0.70242(14) 0.0552(5) Uani 1 1 d . . . . .
H23 H 0.619204 1.096044 0.766059 0.066 Uiso 1 1 calc R U . . .
C24 C 0.62713(7) 0.8826(4) 0.65460(13) 0.0526(5) Uani 1 1 d . . . . .
H24 H 0.653238 0.778399 0.686276 0.063 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 N5 1.220(2) . ?
N1 C1 1.283(2) . ?
N1 N2 1.386(2) . ?
C1 C13 1.472(2) . ?
C1 C2 1.489(2) . ?
O2 N5 1.217(2) . ?
N2 C15 1.290(2) . ?
C2 C3 1.384(2) . ?
C2 C7 1.405(2) . ?
N3 C16 1.285(2) . ?
N3 N4 1.402(2) . ?
C3 C4 1.388(2) . ?
N4 C18 1.267(2) . ?
C4 C5 1.378(3) . ?
N5 C22 1.465(2) . ?
C5 C6 1.384(3) . ?
C6 C7 1.384(2) . ?
C7 C8 1.465(2) . ?
C8 C9 1.375(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.388(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.379(2) . ?
C14 C15 1.488(3) . ?
C15 C16 1.473(2) . ?
C16 C17 1.491(3) . ?
C18 C19 1.456(3) . ?
C19 C20 1.389(2) . ?
C19 C24 1.391(3) . ?
C20 C21 1.373(2) . ?
C21 C22 1.378(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.371(3) . ?

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
C1 N1 N2 114.24(14) . . ?
N1 C1 C13 120.72(15) . . ?
N1 C1 C2 132.99(16) . . ?
C13 C1 C2 106.29(13) . . ?
C15 N2 N1 114.75(15) . . ?
C3 C2 C7 119.73(15) . . ?
C3 C2 C1 132.82(15) . . ?
C7 C2 C1 107.44(14) . . ?
C16 N3 N4 113.15(15) . . ?
C2 C3 C4 119.18(17) . . ?
C18 N4 N3 112.37(16) . . ?
C5 C4 C3 120.79(18) . . ?
O2 N5 O1 123.92(19) . . ?
O2 N5 C22 118.19(19) . . ?
O1 N5 C22 117.89(19) . . ?
C4 C5 C6 120.75(17) . . ?
C5 C6 C7 118.93(17) . . ?
C6 C7 C2 120.61(16) . . ?
C6 C7 C8 130.30(16) . . ?
C2 C7 C8 109.08(14) . . ?
C9 C8 C13 119.96(16) . . ?
C9 C8 C7 131.48(16) . . ?
C13 C8 C7 108.56(14) . . ?
C8 C9 C10 118.59(18) . . ?
C11 C10 C9 121.22(18) . . ?
C10 C11 C12 120.68(19) . . ?
C13 C12 C11 118.22(18) . . ?
C12 C13 C8 121.33(16) . . ?
C12 C13 C1 130.06(16) . . ?
C8 C13 C1 108.61(14) . . ?
N2 C15 C16 115.27(16) . . ?
N2 C15 C14 125.28(17) . . ?
C16 C15 C14 119.44(16) . . ?
N3 C16 C15 115.75(16) . . ?
N3 C16 C17 125.10(17) . . ?
C15 C16 C17 119.15(16) . . ?
N4 C18 C19 120.73(18) . . ?
C20 C19 C24 119.00(17) . . ?
C20 C19 C18 119.40(17) . . ?
C24 C19 C18 121.60(17) . . ?
C21 C20 C19 120.83(17) . . ?
C20 C21 C22 118.52(17) . . ?
C23 C22 C21 122.26(17) . . ?
C23 C22 N5 118.96(18) . . ?
C21 C22 N5 118.78(17) . . ?
C24 C23 C22 118.47(18) . . ?
C23 C24 C19 120.93(17) . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_NBB-II
_database_code_depnum_ccdc_archive 'CCDC 2425030'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C38 H30 N4 O2'
_chemical_formula_weight         574.66

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.271(2)
_cell_length_b                   9.8156(13)
_cell_length_c                   20.758(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.675(6)
_cell_angle_gamma                90
_cell_volume                     3075.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84400
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7687
_reflns_number_gt                4132
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7687
_refine_ls_number_parameters     399
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.02137(9) 0.68867(12) 0.37485(6) 0.0832(4) Uani 1 1 d . . . . .
N3 N 0.35522(9) 0.40995(10) 0.81981(6) 0.0623(3) Uani 1 1 d . . . . .
N2 N 0.15539(9) 0.48862(11) 0.84299(6) 0.0599(3) Uani 1 1 d . . . . .
N1 N 0.14920(9) 0.50139(12) 0.77468(6) 0.0668(4) Uani 1 1 d . . . . .
N4 N 0.36132(9) 0.54112(11) 0.84793(6) 0.0654(4) Uani 1 1 d . . . . .
O2 O 0.60669(9) 1.34421(11) 0.91123(7) 0.0965(4) Uani 1 1 d . . . . .
C30 C 0.54004(10) 0.94712(13) 0.85573(7) 0.0535(4) Uani 1 1 d . . . . .
C13 C 0.22003(10) 0.41293(12) 0.86863(7) 0.0523(4) Uani 1 1 d . . . . .
C35 C 0.48965(10) 1.01424(13) 0.89780(7) 0.0541(4) Uani 1 1 d . . . . .
C14 C 0.23328(9) 0.39249(13) 0.93948(7) 0.0520(4) Uani 1 1 d . . . . .
C29 C 0.51644(10) 0.81326(14) 0.83520(7) 0.0589(4) Uani 1 1 d . . . . .
H29 H 0.549692 0.769030 0.807509 0.071 Uiso 1 1 calc R U . . .
C12 C 0.11135(9) 0.61206(13) 0.75440(7) 0.0568(4) Uani 1 1 d . . . . .
H12 H 0.094425 0.672099 0.784919 0.068 Uiso 1 1 calc R U . . .
C24 C 0.33141(11) 0.14000(14) 0.77529(7) 0.0629(4) Uani 1 1 d . . . . .
H24 H 0.385650 0.181764 0.773504 0.076 Uiso 1 1 calc R U . . .
C9 C 0.01279(10) 0.79538(14) 0.60371(8) 0.0602(4) Uani 1 1 d . . . . .
H9 H -0.025189 0.868659 0.592896 0.072 Uiso 1 1 calc R U . . .
C7 C 0.09316(9) 0.64954(13) 0.68572(7) 0.0534(4) Uani 1 1 d . . . . .
C26 C 0.28428(10) 0.34787(12) 0.83002(6) 0.0515(4) Uani 1 1 d . . . . .
C8 C 0.03662(10) 0.76103(13) 0.66719(8) 0.0585(4) Uani 1 1 d . . . . .
H8 H 0.015228 0.812051 0.699217 0.070 Uiso 1 1 calc R U . . .
C10 C 0.04454(9) 0.72215(12) 0.55426(8) 0.0532(4) Uani 1 1 d . . . . .
C11 C 0.01672(11) 0.75080(14) 0.48700(8) 0.0617(4) Uani 1 1 d . . . . .
H11 H -0.022045 0.822553 0.474877 0.074 Uiso 1 1 calc R U . . .
C25 C 0.26744(10) 0.20839(12) 0.80355(6) 0.0510(4) Uani 1 1 d . . . . .
C6 C 0.12726(10) 0.58016(13) 0.63827(8) 0.0622(4) Uani 1 1 d . . . . .
H6 H 0.166319 0.508636 0.650115 0.075 Uiso 1 1 calc R U . . .
C5 C 0.10504(10) 0.61367(13) 0.57190(8) 0.0600(4) Uani 1 1 d . . . . .
C31 C 0.61148(11) 1.01725(15) 0.83563(8) 0.0681(4) Uani 1 1 d . . . . .
H31 H 0.645839 0.974188 0.808327 0.082 Uiso 1 1 calc R U . . .
C15 C 0.19933(11) 0.48402(15) 0.98019(8) 0.0685(4) Uani 1 1 d . . . . .
H15 H 0.167410 0.559422 0.962608 0.082 Uiso 1 1 calc R U . . .
C28 C 0.44632(10) 0.74634(13) 0.85464(7) 0.0569(4) Uani 1 1 d . . . . .
C36 C 0.41768(11) 0.94316(14) 0.91779(8) 0.0653(4) Uani 1 1 d . . . . .
H36 H 0.384526 0.985131 0.946232 0.078 Uiso 1 1 calc R U . . .
C34 C 0.51217(10) 1.14940(13) 0.91805(8) 0.0629(4) Uani 1 1 d . . . . .
H34 H 0.480027 1.193710 0.946453 0.076 Uiso 1 1 calc R U . . .
C19 C 0.28129(10) 0.28166(14) 0.96710(8) 0.0625(4) Uani 1 1 d . . . . .
H19 H 0.305193 0.220326 0.940360 0.075 Uiso 1 1 calc R U . . .
C27 C 0.42591(11) 0.60778(13) 0.83194(7) 0.0616(4) Uani 1 1 d . . . . .
H27 H 0.461438 0.566846 0.804819 0.074 Uiso 1 1 calc R U . . .
C20 C 0.18884(11) 0.14291(14) 0.80765(8) 0.0657(4) Uani 1 1 d . . . . .
H20 H 0.145841 0.186290 0.827550 0.079 Uiso 1 1 calc R U . . .
C22 C 0.23622(14) -0.05089(15) 0.75305(9) 0.0798(5) Uani 1 1 d . . . . .
H22 H 0.224921 -0.137090 0.735119 0.096 Uiso 1 1 calc R U . . .
C1 C -0.05021(13) 0.7778(2) 0.35391(9) 0.0977(6) Uani 1 1 d . . . . .
H1A H -0.099278 0.755180 0.375870 0.146 Uiso 1 1 calc R U . . .
H1B H -0.067665 0.768499 0.307717 0.146 Uiso 1 1 calc R U . . .
H1C H -0.032203 0.870015 0.363941 0.146 Uiso 1 1 calc R U . . .
C23 C 0.31586(13) 0.01099(15) 0.74980(8) 0.0737(5) Uani 1 1 d . . . . .
H23 H 0.359035 -0.033603 0.730572 0.088 Uiso 1 1 calc R U . . .
C2 C 0.04661(11) 0.67369(15) 0.44052(8) 0.0670(4) Uani 1 1 d . . . . .
C37 C 0.39595(11) 0.81481(14) 0.89632(8) 0.0647(4) Uani 1 1 d . . . . .
H37 H 0.347269 0.771633 0.909277 0.078 Uiso 1 1 calc R U . . .
C21 C 0.17310(13) 0.01321(16) 0.78250(9) 0.0791(5) Uani 1 1 d . . . . .
H21 H 0.119805 -0.030352 0.785575 0.095 Uiso 1 1 calc R U . . .
C32 C 0.63103(12) 1.14695(16) 0.85549(9) 0.0767(5) Uani 1 1 d . . . . .
H32 H 0.678757 1.191452 0.841818 0.092 Uiso 1 1 calc R U . . .
C33 C 0.58030(11) 1.21425(14) 0.89620(9) 0.0680(5) Uani 1 1 d . . . . .
C18 C 0.29418(12) 0.26091(17) 1.03352(9) 0.0767(5) Uani 1 1 d . . . . .
H18 H 0.325882 0.185556 1.051393 0.092 Uiso 1 1 calc R U . . .
C4 C 0.13727(13) 0.54198(17) 0.52190(9) 0.0835(6) Uani 1 1 d . . . . .
H4 H 0.177855 0.471941 0.532655 0.100 Uiso 1 1 calc R U . . .
C38 C 0.56153(13) 1.41593(15) 0.95541(10) 0.0905(6) Uani 1 1 d . . . . .
H38A H 0.499488 1.419731 0.938533 0.136 Uiso 1 1 calc R U . . .
H38B H 0.584693 1.506796 0.960976 0.136 Uiso 1 1 calc R U . . .
H38C H 0.569767 1.369924 0.996695 0.136 Uiso 1 1 calc R U . . .
C16 C 0.21278(13) 0.4635(2) 1.04681(9) 0.0854(6) Uani 1 1 d . . . . .
H16 H 0.189896 0.525244 1.073916 0.103 Uiso 1 1 calc R U . . .
C3 C 0.11069(13) 0.57235(18) 0.45848(10) 0.0858(5) Uani 1 1 d . . . . .
H3 H 0.135014 0.525771 0.426410 0.103 Uiso 1 1 calc R U . . .
C17 C 0.25982(14) 0.3524(2) 1.07314(9) 0.0861(6) Uani 1 1 d . . . . .
H17 H 0.268466 0.338999 1.118002 0.103 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 C2 1.3675(19) . ?
O1 C1 1.416(2) . ?
N3 C26 1.2881(18) . ?
N3 N4 1.4109(15) . ?
N2 C13 1.2850(17) . ?
N2 N1 1.4123(17) . ?
N1 C12 1.2720(16) . ?
N4 C27 1.2688(18) . ?
O2 C33 1.3597(16) . ?
O2 C38 1.415(2) . ?
C30 C31 1.406(2) . ?
C30 C35 1.411(2) . ?
C30 C29 1.4112(18) . ?
C13 C14 1.468(2) . ?
C13 C26 1.500(2) . ?
C35 C36 1.416(2) . ?
C35 C34 1.4183(18) . ?
C14 C15 1.386(2) . ?
C14 C19 1.3867(19) . ?
C29 C28 1.368(2) . ?
C12 C7 1.458(2) . ?
C24 C23 1.3792(19) . ?
C24 C25 1.386(2) . ?
C9 C8 1.356(2) . ?
C9 C10 1.398(2) . ?
C7 C6 1.364(2) . ?
C7 C8 1.4111(18) . ?
C26 C25 1.4832(17) . ?
C10 C5 1.4212(18) . ?
C10 C11 1.425(2) . ?
C11 C2 1.358(2) . ?
C25 C20 1.375(2) . ?
C6 C5 1.407(2) . ?
C5 C4 1.403(2) . ?
C31 C32 1.357(2) . ?
C15 C16 1.382(2) . ?
C28 C37 1.412(2) . ?
C28 C27 1.4576(18) . ?
C36 C37 1.3606(19) . ?
C34 C33 1.355(2) . ?
C19 C18 1.378(2) . ?
C20 C21 1.383(2) . ?
C22 C23 1.370(2) . ?
C22 C21 1.370(2) . ?
C2 C3 1.406(2) . ?
C32 C33 1.396(2) . ?
C18 C17 1.374(3) . ?
C4 C3 1.351(2) . ?
C16 C17 1.374(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.44(14) . . ?
C26 N3 N4 111.61(13) . . ?
C13 N2 N1 113.46(12) . . ?
C12 N1 N2 111.49(12) . . ?
C27 N4 N3 111.58(13) . . ?
C33 O2 C38 117.32(14) . . ?
C31 C30 C35 118.37(13) . . ?
C31 C30 C29 122.73(14) . . ?
C35 C30 C29 118.90(13) . . ?
N2 C13 C14 118.38(13) . . ?
N2 C13 C26 123.25(13) . . ?
C14 C13 C26 118.34(12) . . ?
C30 C35 C36 118.11(12) . . ?
C30 C35 C34 119.32(13) . . ?
C36 C35 C34 122.57(14) . . ?
C15 C14 C19 118.64(14) . . ?
C15 C14 C13 120.96(13) . . ?
C19 C14 C13 120.39(13) . . ?
C28 C29 C30 122.25(14) . . ?
N1 C12 C7 123.31(14) . . ?
C23 C24 C25 121.03(15) . . ?
C8 C9 C10 120.91(13) . . ?
C6 C7 C8 118.37(13) . . ?
C6 C7 C12 122.89(12) . . ?
C8 C7 C12 118.73(13) . . ?
N3 C26 C25 118.61(14) . . ?
N3 C26 C13 121.37(12) . . ?
C25 C26 C13 120.01(12) . . ?
C9 C8 C7 121.42(14) . . ?
C9 C10 C5 118.68(14) . . ?
C9 C10 C11 122.19(13) . . ?
C5 C10 C11 119.11(14) . . ?
C2 C11 C10 120.24(14) . . ?
C20 C25 C24 118.50(13) . . ?
C20 C25 C26 120.84(14) . . ?
C24 C25 C26 120.65(13) . . ?
C7 C6 C5 121.90(13) . . ?
C4 C5 C6 123.18(14) . . ?
C4 C5 C10 118.17(15) . . ?
C6 C5 C10 118.60(14) . . ?
C32 C31 C30 120.95(16) . . ?
C16 C15 C14 120.19(16) . . ?
C29 C28 C37 118.38(13) . . ?
C29 C28 C27 119.43(14) . . ?
C37 C28 C27 122.19(14) . . ?
C37 C36 C35 121.47(15) . . ?
C33 C34 C35 120.28(15) . . ?
C18 C19 C14 121.09(16) . . ?
N4 C27 C28 122.23(15) . . ?
C25 C20 C21 120.69(16) . . ?
C23 C22 C21 120.53(15) . . ?
C22 C23 C24 119.39(17) . . ?
C11 C2 O1 125.01(15) . . ?
C11 C2 C3 120.07(16) . . ?
O1 C2 C3 114.88(15) . . ?
C36 C37 C28 120.86(14) . . ?
C22 C21 C20 119.82(16) . . ?
C31 C32 C33 120.73(15) . . ?
C34 C33 O2 125.43(16) . . ?
C34 C33 C32 120.31(14) . . ?
O2 C33 C32 114.25(15) . . ?
C17 C18 C19 119.49(17) . . ?
C3 C4 C5 121.52(16) . . ?
C17 C16 C15 120.24(18) . . ?
C4 C3 C2 120.62(17) . . ?
C16 C17 C18 120.33(17) . . ?

_refine_diff_density_max         0.130
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.027

####################################################################### 
# 
# 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_NMBB-III
_database_code_depnum_ccdc_archive 'CCDC 2425033'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;School of Physical Sciences, Jawaharlal Nehru University, New Delhi
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-04-08 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         ?
_chemical_formula_sum            'C40 H34 N4 O2'
_chemical_formula_weight         602.71

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      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                   18.426(7)
_cell_length_b                   14.516(6)
_cell_length_c                   24.976(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6681(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            216308
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         28.209
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8201
_reflns_number_gt                5665
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+2.0749P] 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       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8201
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28090(8) 0.69283(14) 0.62892(9) 0.1077(6) Uani 1 1 d . . . . .
N1 N 0.75417(7) 0.68078(10) 0.62744(6) 0.0547(4) Uani 1 1 d . . . . .
C1 C 0.25746(13) 0.6560(2) 0.67850(14) 0.1157(11) Uani 1 1 d . . . . .
H1A H 0.274088 0.593629 0.681782 0.173 Uiso 1 1 calc R U . . .
H1B H 0.205418 0.657315 0.680071 0.173 Uiso 1 1 calc R U . . .
H1C H 0.276995 0.692266 0.707248 0.173 Uiso 1 1 calc R U . . .
O2 O 0.60075(8) 0.62852(13) 0.24597(6) 0.0892(5) Uani 1 1 d . . . . .
N2 N 0.82672(7) 0.68889(10) 0.61047(6) 0.0538(3) Uani 1 1 d . . . . .
C2 C 0.35446(11) 0.69958(16) 0.62010(11) 0.0792(6) Uani 1 1 d . . . . .
N3 N 0.79024(7) 0.47235(10) 0.61101(5) 0.0513(3) Uani 1 1 d . . . . .
C3 C 0.37256(12) 0.73972(19) 0.57109(11) 0.0929(8) Uani 1 1 d . . . . .
H3 H 0.335752 0.758666 0.548108 0.111 Uiso 1 1 calc R U . . .
N4 N 0.77809(7) 0.50297(10) 0.55857(5) 0.0497(3) Uani 1 1 d . . . . .
C4 C 0.44332(11) 0.75171(18) 0.55623(9) 0.0841(7) Uani 1 1 d . . . . .
H4 H 0.454178 0.778669 0.523412 0.101 Uiso 1 1 calc R U . . .
C5 C 0.50024(10) 0.72320(14) 0.59066(8) 0.0616(5) Uani 1 1 d . . . . .
C6 C 0.57444(9) 0.73327(13) 0.57669(7) 0.0591(4) Uani 1 1 d . . . . .
H6 H 0.586296 0.760695 0.544199 0.071 Uiso 1 1 calc R U . . .
C7 C 0.62949(9) 0.70361(12) 0.60985(7) 0.0515(4) Uani 1 1 d . . . . .
C8 C 0.60997(10) 0.66166(15) 0.65901(7) 0.0644(5) Uani 1 1 d . . . . .
H8 H 0.646179 0.640690 0.681903 0.077 Uiso 1 1 calc R U . . .
C9 C 0.53897(10) 0.65149(16) 0.67333(8) 0.0707(5) Uani 1 1 d . . . . .
H9 H 0.527871 0.623559 0.705827 0.085 Uiso 1 1 calc R U . . .
C10 C 0.48175(9) 0.68233(14) 0.64003(7) 0.0599(5) Uani 1 1 d . . . . .
C11 C 0.40721(10) 0.67130(15) 0.65417(9) 0.0703(5) Uani 1 1 d . . . . .
H11 H 0.394819 0.644685 0.686787 0.084 Uiso 1 1 calc R U . . .
C12 C 0.72552(10) 0.75256(14) 0.54049(7) 0.0635(5) Uani 1 1 d . . . . .
H12A H 0.777062 0.761162 0.537976 0.095 Uiso 1 1 calc R U . . .
H12B H 0.701563 0.810880 0.536485 0.095 Uiso 1 1 calc R U . . .
H12C H 0.709735 0.711476 0.512706 0.095 Uiso 1 1 calc R U . . .
C13 C 0.70709(9) 0.71222(12) 0.59400(7) 0.0510(4) Uani 1 1 d . . . . .
C14 C 0.86392(8) 0.61439(11) 0.61594(6) 0.0449(3) Uani 1 1 d . . . . .
C15 C 0.94199(8) 0.61566(11) 0.60060(6) 0.0473(4) Uani 1 1 d . . . . .
C16 C 0.98302(9) 0.69593(14) 0.60331(9) 0.0668(5) Uani 1 1 d . . . . .
H16 H 0.961661 0.750267 0.615180 0.080 Uiso 1 1 calc R U . . .
C17 C 1.05530(10) 0.69557(16) 0.58850(10) 0.0801(6) Uani 1 1 d . . . . .
H17 H 1.082373 0.749460 0.591014 0.096 Uiso 1 1 calc R U . . .
C18 C 1.08745(10) 0.61637(16) 0.57012(9) 0.0767(6) Uani 1 1 d . . . . .
H18 H 1.135852 0.616768 0.559582 0.092 Uiso 1 1 calc R U . . .
C19 C 1.04749(10) 0.53619(16) 0.56740(9) 0.0773(6) Uani 1 1 d . . . . .
H19 H 1.069098 0.482260 0.555152 0.093 Uiso 1 1 calc R U . . .
C20 C 0.97506(10) 0.53567(14) 0.58288(8) 0.0635(5) Uani 1 1 d . . . . .
H20 H 0.948604 0.481170 0.581321 0.076 Uiso 1 1 calc R U . . .
C21 C 0.83400(8) 0.52504(11) 0.63748(6) 0.0444(3) Uani 1 1 d . . . . .
C22 C 0.85938(8) 0.49495(12) 0.69102(6) 0.0487(4) Uani 1 1 d . . . . .
C23 C 0.88506(10) 0.55849(15) 0.72805(7) 0.0638(5) Uani 1 1 d . . . . .
H23 H 0.884812 0.620984 0.719843 0.077 Uiso 1 1 calc R U . . .
C24 C 0.91133(11) 0.52860(19) 0.77770(8) 0.0771(6) Uani 1 1 d . . . . .
H24 H 0.927718 0.571443 0.802612 0.093 Uiso 1 1 calc R U . . .
C25 C 0.91302(11) 0.43650(19) 0.78979(8) 0.0788(6) Uani 1 1 d . . . . .
H25 H 0.931004 0.416855 0.822655 0.095 Uiso 1 1 calc R U . . .
C26 C 0.88820(14) 0.37363(18) 0.75339(9) 0.0889(7) Uani 1 1 d . . . . .
H26 H 0.889579 0.311170 0.761617 0.107 Uiso 1 1 calc R U . . .
C27 C 0.86103(12) 0.40198(14) 0.70441(8) 0.0721(6) Uani 1 1 d . . . . .
H27 H 0.843741 0.358470 0.680236 0.087 Uiso 1 1 calc R U . . .
C28 C 0.65108(10) 0.45472(16) 0.57261(8) 0.0692(5) Uani 1 1 d . . . . .
H28A H 0.669524 0.424172 0.603871 0.104 Uiso 1 1 calc R U . . .
H28B H 0.623909 0.411708 0.551385 0.104 Uiso 1 1 calc R U . . .
H28C H 0.620078 0.504595 0.583278 0.104 Uiso 1 1 calc R U . . .
C29 C 0.71307(8) 0.49165(11) 0.54033(6) 0.0466(4) Uani 1 1 d . . . . .
C30 C 0.70253(8) 0.51938(10) 0.48360(6) 0.0449(3) Uani 1 1 d . . . . .
C31 C 0.76386(8) 0.54466(13) 0.45244(6) 0.0551(4) Uani 1 1 d . . . . .
H31 H 0.809638 0.543615 0.468109 0.066 Uiso 1 1 calc R U . . .
C32 C 0.75743(9) 0.57028(14) 0.40041(7) 0.0591(5) Uani 1 1 d . . . . .
H32 H 0.798701 0.585881 0.380985 0.071 Uiso 1 1 calc R U . . .
C33 C 0.68872(9) 0.57351(12) 0.37546(6) 0.0499(4) Uani 1 1 d . . . . .
C34 C 0.68110(10) 0.60010(13) 0.32075(7) 0.0602(5) Uani 1 1 d . . . . .
H34 H 0.721900 0.615002 0.300610 0.072 Uiso 1 1 calc R U . . .
C35 C 0.61407(11) 0.60358(14) 0.29815(7) 0.0652(5) Uani 1 1 d . . . . .
C36 C 0.55176(11) 0.58121(16) 0.32821(8) 0.0737(6) Uani 1 1 d . . . . .
H36 H 0.506196 0.584537 0.312307 0.088 Uiso 1 1 calc R U . . .
C37 C 0.55774(10) 0.55476(15) 0.38032(8) 0.0670(5) Uani 1 1 d . . . . .
H37 H 0.516306 0.539460 0.399633 0.080 Uiso 1 1 calc R U . . .
C38 C 0.62664(8) 0.55041(11) 0.40530(6) 0.0482(4) Uani 1 1 d . . . . .
C39 C 0.63531(8) 0.52277(12) 0.45981(7) 0.0511(4) Uani 1 1 d . . . . .
H39 H 0.594533 0.506705 0.479673 0.061 Uiso 1 1 calc R U . . .
C40 C 0.66125(14) 0.6502(2) 0.21294(8) 0.0953(8) Uani 1 1 d . . . . .
H40A H 0.689080 0.698492 0.229311 0.143 Uiso 1 1 calc R U . . .
H40B H 0.644382 0.670242 0.178490 0.143 Uiso 1 1 calc R U . . .
H40C H 0.691115 0.596504 0.208727 0.143 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 C2 1.377(2) . ?
O1 C1 1.416(4) . ?
N1 C13 1.288(2) . ?
N1 N2 1.4074(19) . ?
O2 C35 1.375(2) . ?
O2 C40 1.422(3) . ?
N2 C14 1.288(2) . ?
C2 C11 1.355(3) . ?
C2 C3 1.396(4) . ?
N3 C21 1.293(2) . ?
N3 N4 1.4011(18) . ?
C3 C4 1.367(3) . ?
N4 C29 1.2923(19) . ?
C4 C5 1.418(3) . ?
C5 C10 1.410(3) . ?
C5 C6 1.419(3) . ?
C6 C7 1.378(2) . ?
C7 C8 1.417(3) . ?
C7 C13 1.489(2) . ?
C8 C9 1.364(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.427(3) . ?
C12 C13 1.498(3) . ?
C14 C15 1.489(2) . ?
C14 C21 1.509(2) . ?
C15 C20 1.384(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.382(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.379(3) . ?
C19 C20 1.390(3) . ?
C21 C22 1.482(2) . ?
C22 C23 1.389(2) . ?
C22 C27 1.391(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.371(3) . ?
C25 C26 1.367(3) . ?
C26 C27 1.384(3) . ?
C28 C29 1.497(2) . ?
C29 C30 1.486(2) . ?
C30 C39 1.375(2) . ?
C30 C31 1.420(2) . ?
C31 C32 1.357(2) . ?
C32 C33 1.412(2) . ?
C33 C38 1.406(2) . ?
C33 C34 1.427(2) . ?
C34 C35 1.359(2) . ?
C35 C36 1.410(3) . ?
C36 C37 1.361(3) . ?
C37 C38 1.416(2) . ?
C38 C39 1.428(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.8(2) . . ?
C13 N1 N2 114.52(14) . . ?
C35 O2 C40 117.93(16) . . ?
C14 N2 N1 113.79(14) . . ?
C11 C2 O1 125.7(3) . . ?
C11 C2 C3 120.4(2) . . ?
O1 C2 C3 113.9(2) . . ?
C21 N3 N4 112.95(13) . . ?
C4 C3 C2 121.3(2) . . ?
C29 N4 N3 115.94(13) . . ?
C3 C4 C5 120.2(2) . . ?
C10 C5 C4 118.32(18) . . ?
C10 C5 C6 119.41(16) . . ?
C4 C5 C6 122.26(19) . . ?
C7 C6 C5 121.97(17) . . ?
C6 C7 C8 117.90(16) . . ?
C6 C7 C13 121.39(16) . . ?
C8 C7 C13 120.68(15) . . ?
C9 C8 C7 121.15(17) . . ?
C8 C9 C10 121.73(19) . . ?
C5 C10 C9 117.84(16) . . ?
C5 C10 C11 119.74(18) . . ?
C9 C10 C11 122.40(19) . . ?
C2 C11 C10 120.1(2) . . ?
N1 C13 C7 116.42(15) . . ?
N1 C13 C12 124.36(15) . . ?
C7 C13 C12 119.18(15) . . ?
N2 C14 C15 118.46(14) . . ?
N2 C14 C21 124.43(14) . . ?
C15 C14 C21 117.10(13) . . ?
C20 C15 C16 118.64(15) . . ?
C20 C15 C14 119.82(15) . . ?
C16 C15 C14 121.55(15) . . ?
C17 C16 C15 120.51(18) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 119.55(18) . . ?
C18 C19 C20 120.25(19) . . ?
C15 C20 C19 120.48(18) . . ?
N3 C21 C22 118.93(14) . . ?
N3 C21 C14 123.65(14) . . ?
C22 C21 C14 117.37(13) . . ?
C23 C22 C27 118.48(16) . . ?
C23 C22 C21 120.82(16) . . ?
C27 C22 C21 120.64(15) . . ?
C22 C23 C24 120.1(2) . . ?
C25 C24 C23 120.3(2) . . ?
C26 C25 C24 119.81(19) . . ?
C25 C26 C27 120.7(2) . . ?
C26 C27 C22 120.6(2) . . ?
N4 C29 C30 115.01(14) . . ?
N4 C29 C28 124.25(15) . . ?
C30 C29 C28 120.73(14) . . ?
C39 C30 C31 118.09(14) . . ?
C39 C30 C29 122.65(14) . . ?
C31 C30 C29 119.25(13) . . ?
C32 C31 C30 121.74(15) . . ?
C31 C32 C33 120.67(16) . . ?
C38 C33 C32 119.20(15) . . ?
C38 C33 C34 119.48(15) . . ?
C32 C33 C34 121.32(16) . . ?
C35 C34 C33 119.81(17) . . ?
C34 C35 O2 124.45(19) . . ?
C34 C35 C36 120.70(17) . . ?
O2 C35 C36 114.84(16) . . ?
C37 C36 C35 120.54(17) . . ?
C36 C37 C38 120.42(18) . . ?
C33 C38 C37 119.04(16) . . ?
C33 C38 C39 118.77(14) . . ?
C37 C38 C39 122.19(16) . . ?
C30 C39 C38 121.51(15) . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.029

