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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2
_database_code_depnum_ccdc_archive 'CCDC 2248337'
loop_
_audit_author_name
_audit_author_address
'Sagnik De'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_SHELXL_version_number           2019/1
_chemical_name_systematic        L2
_chemical_name_common            L2
_chemical_formula_moiety         'C21 H14 N2 O2'
_chemical_formula_sum            'C21 H14 N2 O2'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            Golden
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         326.34

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'
_chemical_absolute_configuration syn

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

_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.
;

_cell_length_a                   6.4465(10)
_cell_length_b                   10.691(2)
_cell_length_c                   12.369(2)
_cell_angle_alpha                100.887(17)
_cell_angle_beta                 93.957(16)
_cell_angle_gamma                98.408(15)
_cell_volume                     824.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1027
_cell_measurement_theta_min      3.2180
_cell_measurement_theta_max      25.9920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6370
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_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         2.317
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3715
_reflns_number_gt                1455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)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         3715
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2537
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
O24 O 0.1401(4) 0.0209(3) 0.89061(19) 0.0727(10) Uani 1 1 d . . . . .
H24 H 0.033224 -0.013591 0.912377 0.109 Uiso 1 1 calc R U . . .
O25 O 0.2178(4) 0.1005(3) 1.07181(18) 0.0658(9) Uani 1 1 d . . . . .
N2 N 1.0413(5) 0.3444(3) 0.8869(2) 0.0519(9) Uani 1 1 d . . . . .
N9 N 0.7683(4) 0.1809(3) 0.7132(2) 0.0520(9) Uani 1 1 d . . . . .
C1 C 1.0849(5) 0.3317(3) 0.7827(2) 0.0455(9) Uani 1 1 d . . . . .
C3 C 0.8584(5) 0.2755(3) 0.9074(2) 0.0475(10) Uani 1 1 d . . . . .
C4 C 0.8025(6) 0.2864(4) 1.0165(3) 0.0558(11) Uani 1 1 d . . . . .
H4 H 0.894661 0.337102 1.074759 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6152(6) 0.2237(4) 1.0377(3) 0.0556(11) Uani 1 1 d . . . . .
H5 H 0.581420 0.230105 1.110180 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4726(5) 0.1492(3) 0.9500(3) 0.0480(10) Uani 1 1 d . . . . .
C7 C 0.5228(6) 0.1339(3) 0.8432(3) 0.0511(10) Uani 1 1 d . . . . .
H7 H 0.428901 0.082040 0.786325 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7176(6) 0.1972(3) 0.8195(2) 0.0472(10) Uani 1 1 d . . . . .
C10 C 0.9478(5) 0.2438(3) 0.6939(2) 0.0497(10) Uani 1 1 d . . . . .
C11 C 1.2775(6) 0.4166(3) 0.7628(3) 0.0485(10) Uani 1 1 d . . . . .
C12 C 1.4500(6) 0.4441(3) 0.8429(3) 0.0542(11) Uani 1 1 d . . . . .
H12 H 1.441880 0.409666 0.906482 0.065 Uiso 1 1 calc R U . . .
C13 C 1.6336(6) 0.5223(4) 0.8286(3) 0.0697(12) Uani 1 1 d . . . . .
H13 H 1.748617 0.538567 0.881792 0.084 Uiso 1 1 calc R U . . .
C14 C 1.6458(7) 0.5754(4) 0.7372(4) 0.0809(16) Uani 1 1 d . . . . .
H14 H 1.770215 0.626100 0.727118 0.097 Uiso 1 1 calc R U . . .
C15 C 1.4748(8) 0.5541(4) 0.6599(3) 0.0869(17) Uani 1 1 d . . . . .
H15 H 1.481923 0.592938 0.598762 0.104 Uiso 1 1 calc R U . . .
C16 C 1.2913(7) 0.4749(4) 0.6727(3) 0.0747(15) Uani 1 1 d . . . . .
H16 H 1.176186 0.461031 0.619770 0.090 Uiso 1 1 calc R U . . .
C17 C 1.0067(6) 0.2117(4) 0.5785(2) 0.0542(11) Uani 1 1 d . . . . .
C18 C 1.1937(6) 0.1703(4) 0.5557(3) 0.0629(12) Uani 1 1 d . . . . .
H18 H 1.292815 0.168801 0.613529 0.075 Uiso 1 1 calc R U . . .
C19 C 1.2364(8) 0.1308(4) 0.4477(3) 0.0789(15) Uani 1 1 d . . . . .
H19 H 1.361765 0.100606 0.433091 0.095 Uiso 1 1 calc R U . . .
C20 C 1.0929(10) 0.1363(5) 0.3620(3) 0.0880(19) Uani 1 1 d . . . . .
H20 H 1.122921 0.111720 0.289262 0.106 Uiso 1 1 calc R U . . .
C21 C 0.9074(9) 0.1776(5) 0.3830(3) 0.0912(18) Uani 1 1 d . . . . .
H21 H 0.811007 0.180922 0.324489 0.109 Uiso 1 1 calc R U . . .
C22 C 0.8605(7) 0.2149(4) 0.4917(3) 0.0757(15) Uani 1 1 d . . . . .
H22 H 0.732346 0.241714 0.505800 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2652(6) 0.0856(4) 0.9738(3) 0.0519(10) 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
O24 C23 1.281(4) . ?
O24 H24 0.8200 . ?
O25 C23 1.257(3) . ?
N2 C1 1.324(4) . ?
N2 C3 1.362(4) . ?
N9 C10 1.312(4) . ?
N9 C8 1.362(4) . ?
C1 C10 1.451(4) . ?
C1 C11 1.491(4) . ?
C3 C4 1.409(4) . ?
C3 C8 1.417(4) . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(4) . ?
C6 C23 1.483(4) . ?
C7 C8 1.414(4) . ?
C7 H7 0.9300 . ?
C10 C17 1.492(4) . ?
C11 C16 1.378(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.373(6) . ?
C17 C22 1.388(5) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O24 H24 109.5 . . ?
C1 N2 C3 117.6(3) . . ?
C10 N9 C8 118.2(3) . . ?
N2 C1 C10 121.4(3) . . ?
N2 C1 C11 115.8(3) . . ?
C10 C1 C11 122.7(3) . . ?
N2 C3 C4 120.1(3) . . ?
N2 C3 C8 120.7(3) . . ?
C4 C3 C8 119.1(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 C23 119.5(3) . . ?
C5 C6 C23 119.5(3) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N9 C8 C7 119.8(3) . . ?
N9 C8 C3 121.0(3) . . ?
C7 C8 C3 119.1(3) . . ?
N9 C10 C1 120.9(3) . . ?
N9 C10 C17 116.0(3) . . ?
C1 C10 C17 123.0(3) . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 C1 123.8(3) . . ?
C12 C11 C1 118.1(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.8(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C22 119.3(3) . . ?
C18 C17 C10 122.0(4) . . ?
C22 C17 C10 118.5(4) . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.4(5) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O25 C23 O24 123.5(3) . . ?
O25 C23 C6 119.7(3) . . ?
O24 C23 C6 116.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 C10 -2.5(6) . . . . ?
C3 N2 C1 C11 175.3(3) . . . . ?
C1 N2 C3 C4 -179.2(4) . . . . ?
C1 N2 C3 C8 -2.3(6) . . . . ?
N2 C3 C4 C5 176.4(4) . . . . ?
C8 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C7 2.8(6) . . . . ?
C4 C5 C6 C23 -177.5(4) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C23 C6 C7 C8 178.2(4) . . . . ?
C10 N9 C8 C7 178.2(4) . . . . ?
C10 N9 C8 C3 -2.6(6) . . . . ?
C6 C7 C8 N9 179.4(4) . . . . ?
C6 C7 C8 C3 0.1(6) . . . . ?
N2 C3 C8 N9 5.0(6) . . . . ?
C4 C3 C8 N9 -178.0(3) . . . . ?
N2 C3 C8 C7 -175.8(4) . . . . ?
C4 C3 C8 C7 1.2(6) . . . . ?
C8 N9 C10 C1 -2.1(6) . . . . ?
C8 N9 C10 C17 173.5(3) . . . . ?
N2 C1 C10 N9 4.9(6) . . . . ?
C11 C1 C10 N9 -172.7(4) . . . . ?
N2 C1 C10 C17 -170.4(4) . . . . ?
C11 C1 C10 C17 12.0(6) . . . . ?
N2 C1 C11 C16 -141.2(4) . . . . ?
C10 C1 C11 C16 36.6(6) . . . . ?
N2 C1 C11 C12 35.3(5) . . . . ?
C10 C1 C11 C12 -147.0(4) . . . . ?
C16 C11 C12 C13 -3.5(6) . . . . ?
C1 C11 C12 C13 179.9(3) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 -2.2(8) . . . . ?
C12 C11 C16 C15 2.8(6) . . . . ?
C1 C11 C16 C15 179.2(4) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
N9 C10 C17 C18 -123.7(4) . . . . ?
C1 C10 C17 C18 51.9(5) . . . . ?
N9 C10 C17 C22 51.5(5) . . . . ?
C1 C10 C17 C22 -133.0(4) . . . . ?
C22 C17 C18 C19 -0.6(5) . . . . ?
C10 C17 C18 C19 174.5(3) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C18 C17 C22 C21 -0.8(6) . . . . ?
C10 C17 C22 C21 -176.1(3) . . . . ?
C20 C21 C22 C17 1.1(7) . . . . ?
C7 C6 C23 O25 -179.3(4) . . . . ?
C5 C6 C23 O25 1.1(6) . . . . ?
C7 C6 C23 O24 -1.6(6) . . . . ?
C5 C6 C23 O24 178.7(4) . . . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_L4
_database_code_depnum_ccdc_archive 'CCDC 2248343'
loop_
_audit_author_name
_audit_author_address
'Sagnik De'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_SHELXL_version_number           2016/6
_chemical_name_systematic        L4
_chemical_name_common            L4
_chemical_formula_moiety         'C21 H15 N2 O'
_chemical_formula_sum            'C21 H15 N2 O'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         311.35

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/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration syn

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'

_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.
;

_cell_length_a                   11.9011(9)
_cell_length_b                   6.2428(4)
_cell_length_c                   22.2023(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.180(8)
_cell_angle_gamma                90
_cell_volume                     1612.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1828
_cell_measurement_theta_min      3.3740
_cell_measurement_theta_max      27.1700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5669
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2843
_reflns_number_gt                2184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+1.0445P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0054(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2843
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
O24 O 0.91787(18) -0.2953(3) 0.26969(9) 0.0579(6) Uani 1 1 d . . . . .
H15 H 0.884363 -0.244477 0.236714 0.087 Uiso 1 1 calc R U . . .
N1 N 0.72360(17) 0.3547(3) 0.34075(9) 0.0405(5) Uani 1 1 d . . . . .
N2 N 0.89791(17) 0.5803(3) 0.41917(9) 0.0416(5) Uani 1 1 d . . . . .
C15 C 0.8354(2) 0.2928(4) 0.34770(10) 0.0377(6) Uani 1 1 d . . . . .
C13 C 0.7887(2) 0.6341(4) 0.41408(10) 0.0385(6) Uani 1 1 d . . . . .
C19 C 0.9749(2) 0.0416(4) 0.32490(11) 0.0400(6) Uani 1 1 d . . . . .
C14 C 0.6995(2) 0.5234(4) 0.37191(11) 0.0394(6) Uani 1 1 d . . . . .
C16 C 0.9232(2) 0.4104(4) 0.38627(11) 0.0402(6) Uani 1 1 d . . . . .
C20 C 0.8631(2) 0.1066(4) 0.31749(11) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.804935 0.028060 0.292496 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7658(2) 0.8133(4) 0.45442(11) 0.0427(6) Uani 1 1 d . . . . .
C5 C 0.5763(2) 0.5871(4) 0.35798(11) 0.0434(6) Uani 1 1 d . . . . .
C18 C 1.0625(2) 0.1654(4) 0.36198(12) 0.0477(7) Uani 1 1 d . . . . .
H13 H 1.138749 0.123699 0.365938 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8446(2) 0.9799(4) 0.46656(11) 0.0460(6) Uani 1 1 d . . . . .
H10 H 0.909259 0.977568 0.449259 0.055 Uiso 1 1 calc R U . . .
C21 C 1.0091(2) -0.1610(4) 0.29631(13) 0.0503(7) Uani 1 1 d . . . . .
H14 H 1.085266 -0.194334 0.296378 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0384(2) 0.3433(4) 0.39190(13) 0.0487(7) Uani 1 1 d . . . . .
H12 H 1.097674 0.421311 0.416164 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8284(3) 1.1492(4) 0.50399(12) 0.0562(8) Uani 1 1 d . . . . .
H9 H 0.881398 1.260690 0.511290 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5422(3) 0.7840(5) 0.33137(14) 0.0582(8) Uani 1 1 d . . . . .
H4 H 0.597264 0.883658 0.325902 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6719(2) 0.8155(5) 0.48272(13) 0.0588(8) Uani 1 1 d . . . . .
H6 H 0.619238 0.703557 0.475938 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4931(2) 0.4420(5) 0.36647(14) 0.0599(8) Uani 1 1 d . . . . .
H5 H 0.514744 0.309270 0.384174 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7340(3) 1.1523(5) 0.53031(14) 0.0655(9) Uani 1 1 d . . . . .
H8 H 0.721888 1.268046 0.554547 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6566(3) 0.9838(6) 0.52094(14) 0.0701(10) Uani 1 1 d . . . . .
H7 H 0.594500 0.983473 0.540259 0.084 Uiso 1 1 calc R U . . .
C1 C 0.3776(3) 0.4938(7) 0.34872(18) 0.0801(11) Uani 1 1 d . . . . .
H1 H 0.321969 0.396744 0.355047 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4277(3) 0.8325(6) 0.31311(16) 0.0765(10) Uani 1 1 d . . . . .
H3 H 0.405397 0.963916 0.294703 0.092 Uiso 1 1 calc R U . . .
C2 C 0.3457(3) 0.6873(7) 0.32192(17) 0.0840(12) Uani 1 1 d . . . . .
H2 H 0.268177 0.721228 0.309561 0.101 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
O24 C21 1.400(3) . ?
N1 C14 1.324(3) . ?
N1 C15 1.363(3) . ?
N2 C13 1.324(3) . ?
N2 C16 1.357(3) . ?
C15 C16 1.409(3) . ?
C15 C20 1.415(3) . ?
C13 C14 1.435(3) . ?
C13 C12 1.493(3) . ?
C19 C20 1.367(3) . ?
C19 C18 1.415(4) . ?
C19 C21 1.509(4) . ?
C14 C5 1.488(3) . ?
C16 C17 1.413(3) . ?
C12 C11 1.388(4) . ?
C12 C7 1.392(4) . ?
C5 C6 1.384(4) . ?
C5 C4 1.387(4) . ?
C18 C17 1.356(4) . ?
C11 C10 1.383(4) . ?
C10 C9 1.372(4) . ?
C4 C3 1.371(4) . ?
C7 C8 1.386(4) . ?
C6 C1 1.385(4) . ?
C9 C8 1.384(5) . ?
C1 C2 1.365(5) . ?
C3 C2 1.375(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C15 118.7(2) . . ?
C13 N2 C16 118.5(2) . . ?
N1 C15 C16 120.1(2) . . ?
N1 C15 C20 119.9(2) . . ?
C16 C15 C20 120.0(2) . . ?
N2 C13 C14 120.7(2) . . ?
N2 C13 C12 116.0(2) . . ?
C14 C13 C12 123.3(2) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 C21 122.7(2) . . ?
C18 C19 C21 118.1(2) . . ?
N1 C14 C13 120.8(2) . . ?
N1 C14 C5 114.6(2) . . ?
C13 C14 C5 124.6(2) . . ?
N2 C16 C15 120.9(2) . . ?
N2 C16 C17 120.3(2) . . ?
C15 C16 C17 118.7(2) . . ?
C19 C20 C15 120.3(2) . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 C13 118.5(2) . . ?
C7 C12 C13 122.9(2) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C14 119.9(3) . . ?
C4 C5 C14 120.8(2) . . ?
C17 C18 C19 121.8(2) . . ?
C10 C11 C12 121.0(3) . . ?
O24 C21 C19 115.2(2) . . ?
C18 C17 C16 120.1(2) . . ?
C9 C10 C11 119.8(3) . . ?
C3 C4 C5 120.3(3) . . ?
C8 C7 C12 120.4(3) . . ?
C5 C6 C1 120.3(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C2 C1 C6 119.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
C1 C2 C3 120.3(3) . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_L3
_database_code_depnum_ccdc_archive 'CCDC 2248342'
loop_
_audit_author_name
_audit_author_address
'Sagnik De'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        L3
_chemical_name_common            L3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 N2 O2'

_chemical_formula_weight         353.41

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.072(2)
_cell_length_b                   5.7457(13)
_cell_length_c                   22.182(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.626(18)
_cell_angle_gamma                90
_cell_volume                     1840.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1110
_cell_measurement_theta_min      3.6650
_cell_measurement_theta_max      23.7160

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7817
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4174
_reflns_number_gt                1634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)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         4174
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_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
N24 N 0.86067(17) 1.3136(5) 0.32669(12) 0.0530(7) Uani 1 1 d . . . . .
H24 H 0.908205 1.223481 0.335220 0.064 Uiso 1 1 calc R U . . .
N9 N 0.69792(16) 0.8204(5) 0.50550(12) 0.0512(7) Uani 1 1 d . . . . .
N2 N 0.86052(16) 0.5537(5) 0.53062(11) 0.0481(7) Uani 1 1 d . . . . .
O27 O 0.73076(18) 1.4172(5) 0.34556(13) 0.0841(9) Uani 1 1 d . . . . .
C8 C 0.76421(19) 0.8661(6) 0.47602(13) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.7974(2) 0.5176(6) 0.56117(14) 0.0451(8) Uani 1 1 d . . . . .
C10 C 0.71283(19) 0.6460(6) 0.54549(14) 0.0465(8) Uani 1 1 d . . . . .
C3 C 0.8438(2) 0.7255(6) 0.48685(14) 0.0461(8) Uani 1 1 d . . . . .
C11 C 0.82196(19) 0.3441(6) 0.61239(14) 0.0474(8) Uani 1 1 d . . . . .
C12 C 0.8740(2) 0.1501(6) 0.60719(15) 0.0537(9) Uani 1 1 d . . . . .
H12 H 0.892100 0.128886 0.570864 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6346(2) 0.5896(6) 0.57112(14) 0.0506(8) Uani 1 1 d . . . . .
C6 C 0.8149(2) 1.0968(6) 0.40171(14) 0.0503(8) Uani 1 1 d . . . . .
C7 C 0.7513(2) 1.0515(6) 0.43340(14) 0.0502(8) Uani 1 1 d . . . . .
H7 H 0.698858 1.144599 0.426590 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7977(2) 1.2921(7) 0.35607(16) 0.0570(9) Uani 1 1 d . . . . .
C4 C 0.9084(2) 0.7737(7) 0.45329(16) 0.0596(10) Uani 1 1 d . . . . .
H4 H 0.961073 0.682074 0.459427 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5916(2) 0.3755(7) 0.56030(16) 0.0607(10) Uani 1 1 d . . . . .
H22 H 0.614694 0.260379 0.539428 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8936(2) 0.9523(7) 0.41246(15) 0.0596(10) Uani 1 1 d . . . . .
H5 H 0.936623 0.981624 0.390584 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7983(2) 0.3748(7) 0.66766(15) 0.0624(10) Uani 1 1 d . . . . .
H16 H 0.764507 0.505173 0.672588 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5990(2) 0.7567(7) 0.60211(16) 0.0648(10) Uani 1 1 d . . . . .
H18 H 0.626327 0.903257 0.608805 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8993(2) -0.0121(7) 0.65496(18) 0.0675(10) Uani 1 1 d . . . . .
H13 H 0.933138 -0.143071 0.650508 0.081 Uiso 1 1 calc R U . . .
C21 C 0.5143(2) 0.3312(7) 0.58039(18) 0.0723(11) Uani 1 1 d . . . . .
H21 H 0.484969 0.187419 0.572139 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8741(2) 0.0216(8) 0.70913(19) 0.0758(12) Uani 1 1 d . . . . .
H14 H 0.890919 -0.087068 0.741487 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8245(3) 0.2131(8) 0.71567(17) 0.0738(12) Uani 1 1 d . . . . .
H15 H 0.808162 0.235438 0.752636 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4809(3) 0.4971(9) 0.61221(19) 0.0796(14) Uani 1 1 d . . . . .
H20 H 0.429545 0.466043 0.626223 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5237(3) 0.7097(9) 0.62332(19) 0.0812(13) Uani 1 1 d . . . . .
H19 H 0.501574 0.822841 0.645330 0.097 Uiso 1 1 calc R U . . .
C25 C 0.8486(3) 1.4913(8) 0.27980(19) 0.0913(14) Uani 1 1 d . . . . .
H25A H 0.789010 1.472278 0.248685 0.110 Uiso 1 1 calc R U . . .
H25B H 0.849643 1.642963 0.299222 0.110 Uiso 1 1 calc R U . . .
C26 C 0.9205(3) 1.4786(11) 0.2499(2) 0.148(3) Uani 1 1 d . . . . .
H26A H 0.910908 1.596363 0.217939 0.222 Uiso 1 1 calc R U . . .
H26B H 0.919727 1.327971 0.230997 0.222 Uiso 1 1 calc R U . . .
H26C H 0.979284 1.502904 0.280495 0.222 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
N24 C23 1.302(4) . ?
N24 C25 1.432(4) . ?
N9 C10 1.314(4) . ?
N9 C8 1.367(4) . ?
N2 C1 1.333(3) . ?
N2 C3 1.357(4) . ?
O27 C23 1.206(4) . ?
C8 C7 1.400(4) . ?
C8 C3 1.408(4) . ?
C1 C10 1.426(4) . ?
C1 C11 1.477(4) . ?
C10 C17 1.485(4) . ?
C3 C4 1.412(4) . ?
C11 C16 1.382(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.381(4) . ?
C17 C18 1.375(4) . ?
C17 C22 1.379(5) . ?
C6 C7 1.366(4) . ?
C6 C5 1.411(4) . ?
C6 C23 1.484(4) . ?
C4 C5 1.345(4) . ?
C22 C21 1.385(4) . ?
C16 C15 1.383(5) . ?
C18 C19 1.375(5) . ?
C13 C14 1.374(5) . ?
C21 C20 1.365(5) . ?
C14 C15 1.361(5) . ?
C20 C19 1.370(6) . ?
C25 C26 1.425(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N24 C25 118.2(3) . . ?
C10 N9 C8 117.5(3) . . ?
C1 N2 C3 117.6(2) . . ?
N9 C8 C7 119.3(3) . . ?
N9 C8 C3 120.7(3) . . ?
C7 C8 C3 119.9(3) . . ?
N2 C1 C10 120.9(3) . . ?
N2 C1 C11 115.9(3) . . ?
C10 C1 C11 123.1(3) . . ?
N9 C10 C1 121.8(3) . . ?
N9 C10 C17 115.1(3) . . ?
C1 C10 C17 123.1(3) . . ?
N2 C3 C8 121.0(3) . . ?
N2 C3 C4 120.3(3) . . ?
C8 C3 C4 118.6(3) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C1 121.6(3) . . ?
C12 C11 C1 120.1(3) . . ?
C13 C12 C11 121.2(3) . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 C10 120.3(3) . . ?
C22 C17 C10 120.8(3) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 C23 119.0(3) . . ?
C5 C6 C23 122.3(3) . . ?
C6 C7 C8 120.6(3) . . ?
O27 C23 N24 122.4(3) . . ?
O27 C23 C6 123.8(3) . . ?
N24 C23 C6 113.8(3) . . ?
C5 C4 C3 119.9(3) . . ?
C17 C22 C21 120.3(4) . . ?
C4 C5 C6 122.1(3) . . ?
C11 C16 C15 120.5(4) . . ?
C19 C18 C17 120.8(4) . . ?
C14 C13 C12 119.4(4) . . ?
C20 C21 C22 120.4(4) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.4(4) . . ?
C21 C20 C19 119.4(4) . . ?
C20 C19 C18 120.4(4) . . ?
C26 C25 N24 110.3(4) . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_L5
_database_code_depnum_ccdc_archive 'CCDC 2248344'
loop_
_audit_author_name
_audit_author_address
'Sagnik De'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_SHELXL_version_number           2018/3
_chemical_name_systematic        L5
_chemical_name_common            L5
_chemical_formula_moiety         'C108 H72 N8 O4'
_chemical_formula_sum            'C108 H72 N8 O4'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_diffrn_ambient_temperature      297(2)
_chemical_formula_weight         1545.73

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/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration syn

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'

_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.
;

_cell_length_a                   14.8045(12)
_cell_length_b                   6.1470(5)
_cell_length_c                   22.9263(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.231(2)
_cell_angle_gamma                90
_cell_volume                     1992.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49877
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3509
_reflns_number_gt                2257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.4937P] 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       0.0062(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3509
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.256
_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 0.23941(19) 0.9352(5) 0.60818(12) 0.0689(8) Uani 1 1 d . . . . .
N2 N 0.29989(18) 0.3144(5) 0.48187(13) 0.0486(8) Uani 1 1 d . . . . .
N1 N 0.13329(19) 0.0647(5) 0.45730(12) 0.0474(7) Uani 1 1 d . . . . .
C11 C 0.2317(2) 0.3611(6) 0.50907(15) 0.0443(8) Uani 1 1 d . . . . .
C21 C 0.3680(2) 0.0829(6) 0.42409(15) 0.0483(9) Uani 1 1 d . . . . .
C10 C 0.1505(2) 0.2305(5) 0.49883(15) 0.0433(8) Uani 1 1 d . . . . .
C15 C 0.1749(2) -0.1404(6) 0.38063(15) 0.0457(9) Uani 1 1 d . . . . .
C14 C 0.1984(2) 0.0265(5) 0.42971(15) 0.0447(8) Uani 1 1 d . . . . .
C13 C 0.2860(2) 0.1452(6) 0.44521(15) 0.0461(9) Uani 1 1 d . . . . .
C8 C 0.1795(2) 0.5841(6) 0.57900(15) 0.0465(9) Uani 1 1 d . . . . .
C12 C 0.2443(2) 0.5399(6) 0.54851(15) 0.0478(9) Uani 1 1 d . . . . .
H12 H 0.296897 0.629121 0.554058 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1515(2) 0.7922(6) 0.67009(15) 0.0482(9) Uani 1 1 d . . . . .
C00D C 0.1002(2) 0.4482(6) 0.57024(15) 0.0499(9) Uani 1 1 d . . . . .
H00D H 0.057338 0.475409 0.591925 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1939(2) 0.7824(6) 0.61841(16) 0.0500(9) Uani 1 1 d . . . . .
C16 C 0.1263(2) -0.3283(6) 0.38693(17) 0.0537(9) Uani 1 1 d . . . . .
H16 H 0.109063 -0.349661 0.422362 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4054(2) -0.1246(7) 0.43469(17) 0.0573(10) Uani 1 1 d . . . . .
H26 H 0.374299 -0.230792 0.450388 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0850(2) 0.2783(6) 0.53075(16) 0.0500(9) Uani 1 1 d . . . . .
H9 H 0.031172 0.192965 0.524761 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1596(3) 0.6231(6) 0.71046(16) 0.0577(10) Uani 1 1 d . . . . .
H2 H 0.187646 0.493485 0.704082 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4138(3) 0.2373(7) 0.39939(17) 0.0614(11) Uani 1 1 d . . . . .
H22 H 0.389262 0.377279 0.391864 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1976(3) -0.1094(7) 0.32661(17) 0.0629(11) Uani 1 1 d . . . . .
H20 H 0.229572 0.015771 0.321308 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4884(3) -0.1749(7) 0.42211(18) 0.0669(11) Uani 1 1 d . . . . .
H25 H 0.513980 -0.313735 0.430258 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1080(3) 0.9824(6) 0.67972(18) 0.0638(11) Uani 1 1 d . . . . .
H6 H 0.102912 1.098845 0.653029 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1031(3) -0.4834(7) 0.3414(2) 0.0665(11) Uani 1 1 d . . . . .
H17 H 0.071588 -0.609595 0.346410 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5332(3) -0.0212(9) 0.39769(19) 0.0716(13) Uani 1 1 d . . . . .
H24 H 0.589144 -0.055674 0.389105 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0724(3) 1.0006(7) 0.72833(19) 0.0706(12) Uani 1 1 d . . . . .
H5 H 0.041232 1.127021 0.733598 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0825(3) 0.8339(7) 0.76891(18) 0.0702(12) Uani 1 1 d . . . . .
H4 H 0.059828 0.848032 0.802447 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1265(3) 0.6442(7) 0.76022(18) 0.0699(12) Uani 1 1 d . . . . .
H3 H 0.133788 0.530521 0.788003 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4959(3) 0.1836(8) 0.38585(19) 0.0728(12) Uani 1 1 d . . . . .
H23 H 0.526062 0.287086 0.368593 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1727(3) -0.2642(8) 0.28042(19) 0.0768(13) Uani 1 1 d . . . . .
H19 H 0.187068 -0.241526 0.244048 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1271(3) -0.4502(8) 0.2886(2) 0.0744(13) Uani 1 1 d . . . . .
H18 H 0.112082 -0.555304 0.258082 0.089 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 C7 1.218(4) . ?
N2 C13 1.314(4) . ?
N2 C11 1.365(4) . ?
N1 C14 1.322(4) . ?
N1 C10 1.366(4) . ?
C11 C12 1.400(5) . ?
C11 C10 1.407(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.381(5) . ?
C21 C13 1.485(4) . ?
C10 C9 1.407(4) . ?
C15 C20 1.389(5) . ?
C15 C16 1.391(5) . ?
C15 C14 1.486(5) . ?
C14 C13 1.437(5) . ?
C8 C12 1.371(4) . ?
C8 C00D 1.406(5) . ?
C8 C7 1.495(5) . ?
C1 C2 1.373(5) . ?
C1 C6 1.384(5) . ?
C1 C7 1.497(5) . ?
C00D C9 1.357(5) . ?
C16 C17 1.380(5) . ?
C26 C25 1.379(5) . ?
C2 C3 1.374(5) . ?
C22 C23 1.382(5) . ?
C20 C19 1.390(5) . ?
C25 C24 1.366(6) . ?
C6 C5 1.371(5) . ?
C17 C18 1.372(6) . ?
C24 C23 1.369(6) . ?
C5 C4 1.362(6) . ?
C4 C3 1.378(6) . ?
C19 C18 1.369(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 N2 C11 117.5(3) . . ?
C14 N1 C10 117.0(3) . . ?
N2 C11 C12 119.1(3) . . ?
N2 C11 C10 121.0(3) . . ?
C12 C11 C10 120.0(3) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C13 120.3(3) . . ?
C22 C21 C13 120.3(3) . . ?
N1 C10 C11 121.0(3) . . ?
N1 C10 C9 120.2(3) . . ?
C11 C10 C9 118.7(3) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C14 121.1(3) . . ?
C16 C15 C14 120.5(3) . . ?
N1 C14 C13 121.6(3) . . ?
N1 C14 C15 116.4(3) . . ?
C13 C14 C15 122.0(3) . . ?
N2 C13 C14 121.3(3) . . ?
N2 C13 C21 115.1(3) . . ?
C14 C13 C21 123.6(3) . . ?
C12 C8 C00D 119.4(3) . . ?
C12 C8 C7 118.3(3) . . ?
C00D C8 C7 122.3(3) . . ?
C8 C12 C11 120.4(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 122.0(3) . . ?
C6 C1 C7 119.0(3) . . ?
C9 C00D C8 121.2(3) . . ?
O1 C7 C8 120.0(3) . . ?
O1 C7 C1 120.4(3) . . ?
C8 C7 C1 119.6(3) . . ?
C17 C16 C15 121.0(4) . . ?
C25 C26 C21 120.3(4) . . ?
C00D C9 C10 120.3(3) . . ?
C3 C2 C1 120.4(4) . . ?
C23 C22 C21 120.0(4) . . ?
C15 C20 C19 120.4(4) . . ?
C24 C25 C26 120.2(4) . . ?
C5 C6 C1 120.5(4) . . ?
C18 C17 C16 119.5(4) . . ?
C25 C24 C23 120.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C2 C3 C4 120.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
C18 C19 C20 119.8(4) . . ?
C17 C18 C19 120.8(4) . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.053



