# Supplementary Information (SI) for Materials Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2361782'
loop_
_audit_author_name
_audit_author_address
'PK Sudhadevi Antharjanam'
;IIT MADRAS
India
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2025-05-27 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            'C36 H24 N2'
_chemical_formula_weight         484.57

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                   10.4412(10)
_cell_length_b                   11.5134(12)
_cell_length_c                   12.4565(13)
_cell_angle_alpha                111.360(3)
_cell_angle_beta                 106.462(4)
_cell_angle_gamma                102.652(4)
_cell_volume                     1247.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56058
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_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             4887
_reflns_number_gt                3281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0635P)²+0.2882P] 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         4887
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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
C1 C 0.9135(3) 0.6046(3) 0.7389(2) 0.0612(6) Uani 1 1 d . . . . .
H1 H 0.913608 0.519300 0.723409 0.073 Uiso 1 1 calc R U . . .
C2 C 0.9907(3) 0.7124(3) 0.8569(2) 0.0718(7) Uani 1 1 d . . . . .
H2 H 1.044322 0.699093 0.921981 0.086 Uiso 1 1 calc R U . . .
C3 C 0.9903(3) 0.8389(3) 0.8808(2) 0.0723(7) Uani 1 1 d . . . . .
H3 H 1.044242 0.909216 0.961132 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9112(3) 0.8629(2) 0.7874(2) 0.0586(6) Uani 1 1 d . . . . .
H4 H 0.910280 0.948261 0.804535 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8332(2) 0.7576(2) 0.6675(2) 0.0484(5) Uani 1 1 d . . . . .
C6 C 0.7423(2) 0.7452(2) 0.5490(2) 0.0461(5) Uani 1 1 d . . . . .
C7 C 0.7006(2) 0.8389(2) 0.5151(2) 0.0543(6) Uani 1 1 d . . . . .
H7 H 0.731927 0.927659 0.574492 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6126(3) 0.7968(2) 0.3926(2) 0.0580(6) Uani 1 1 d . . . . .
H8 H 0.583811 0.857845 0.368872 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5659(2) 0.6648(2) 0.3036(2) 0.0535(6) Uani 1 1 d . . . . .
H9 H 0.505117 0.639448 0.221623 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6065(2) 0.5682(2) 0.3323(2) 0.0463(5) Uani 1 1 d . . . . .
C11 C 0.6944(2) 0.6118(2) 0.45849(19) 0.0439(5) Uani 1 1 d . . . . .
C12 C 0.8353(2) 0.6298(2) 0.6441(2) 0.0488(5) Uani 1 1 d . . . . .
C13 C 0.7391(2) 0.4028(2) 0.4652(2) 0.0469(5) Uani 1 1 d . . . . .
C14 C 0.6611(3) 0.3164(2) 0.4954(2) 0.0616(6) Uani 1 1 d . . . . .
H14 H 0.615221 0.346669 0.547921 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6510(3) 0.1847(2) 0.4478(3) 0.0687(7) Uani 1 1 d . . . . .
H15 H 0.599381 0.126646 0.469311 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7170(3) 0.1389(2) 0.3684(3) 0.0667(7) Uani 1 1 d . . . . .
H16 H 0.708024 0.049478 0.334832 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7959(3) 0.2254(2) 0.3391(2) 0.0639(7) Uani 1 1 d . . . . .
H17 H 0.840819 0.194611 0.285765 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8090(2) 0.3585(2) 0.3888(2) 0.0556(6) Uani 1 1 d . . . . .
H18 H 0.864674 0.417647 0.370745 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5572(2) 0.4293(2) 0.2316(2) 0.0481(5) Uani 1 1 d . . . . .
C20 C 0.4549(2) 0.3263(2) 0.2282(2) 0.0593(6) Uani 1 1 d . . . . .
H20 H 0.417437 0.346968 0.289275 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4059(3) 0.1943(3) 0.1384(3) 0.0665(7) Uani 1 1 d . . . . .
H21 H 0.336761 0.129236 0.139954 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4589(3) 0.1593(2) 0.0473(2) 0.0622(6) Uani 1 1 d . . . . .
H22 H 0.427276 0.070556 -0.012377 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5609(2) 0.2587(2) 0.0454(2) 0.0505(5) Uani 1 1 d . . . . .
C24 C 0.6341(2) 0.2551(2) -0.0379(2) 0.0523(5) Uani 1 1 d . . . . .
C25 C 0.6355(3) 0.1528(3) -0.1402(2) 0.0680(7) Uani 1 1 d . . . . .
H25 H 0.578899 0.064384 -0.169032 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7229(4) 0.1856(3) -0.1982(3) 0.0809(9) Uani 1 1 d . . . . .
H26 H 0.725823 0.118111 -0.265973 0.097 Uiso 1 1 calc R U . . .
C27 C 0.8059(3) 0.3172(3) -0.1567(3) 0.0773(8) Uani 1 1 d . . . . .
H27 H 0.862558 0.336485 -0.198087 0.093 Uiso 1 1 calc R U . . .
C28 C 0.8067(3) 0.4198(3) -0.0561(2) 0.0637(6) Uani 1 1 d . . . . .
H28 H 0.862588 0.508108 -0.028772 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7208(2) 0.3872(2) 0.0035(2) 0.0514(5) Uani 1 1 d . . . . .
C30 C 0.6085(2) 0.3927(2) 0.13593(19) 0.0450(5) Uani 1 1 d . . . . .
C31 C 0.7851(2) 0.6120(2) 0.1760(2) 0.0463(5) Uani 1 1 d . . . . .
C32 C 0.7581(3) 0.6910(2) 0.1174(2) 0.0597(6) Uani 1 1 d . . . . .
H32 H 0.689174 0.652068 0.035752 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8324(3) 0.8261(3) 0.1792(3) 0.0715(7) Uani 1 1 d . . . . .
H33 H 0.814902 0.878251 0.138717 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9322(3) 0.8847(3) 0.3001(3) 0.0684(7) Uani 1 1 d . . . . .
H34 H 0.980098 0.976870 0.342625 0.082 Uiso 1 1 calc R U . . .
C35 C 0.9615(2) 0.8070(2) 0.3587(2) 0.0609(6) Uani 1 1 d . . . . .
H35 H 1.030234 0.846797 0.440503 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8896(2) 0.6706(2) 0.2968(2) 0.0509(5) Uani 1 1 d . . . . .
H36 H 0.911075 0.618158 0.335925 0.061 Uiso 1 1 calc R U . . .
N1 N 0.75262(19) 0.54089(17) 0.51774(16) 0.0487(4) Uani 1 1 d . . . . .
N2 N 0.70705(18) 0.47123(17) 0.11044(16) 0.0484(4) 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
C1 C2 1.382(3) . ?
C1 C12 1.397(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C12 1.399(3) . ?
C5 C6 1.447(3) . ?
C6 C11 1.401(3) . ?
C6 C7 1.401(3) . ?
C7 C8 1.371(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(3) . ?
C10 C19 1.486(3) . ?
C11 N1 1.408(2) . ?
C12 N1 1.392(3) . ?
C13 C14 1.373(3) . ?
C13 C18 1.379(3) . ?
C13 N1 1.438(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.391(3) . ?
C19 C30 1.406(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9300 . ?
C23 C30 1.407(3) . ?
C23 C24 1.447(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.400(3) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9300 . ?
C29 N2 1.401(3) . ?
C30 N2 1.401(3) . ?
C31 C36 1.385(3) . ?
C31 C32 1.385(3) . ?
C31 N2 1.427(3) . ?
C32 C33 1.369(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9300 . ?
C36 H36 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
C2 C1 C12 117.0(2) . . ?
C2 C1 H1 121.5 . . ?
C12 C1 H1 121.5 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C12 119.6(2) . . ?
C4 C5 C6 134.3(2) . . ?
C12 C5 C6 106.12(19) . . ?
C11 C6 C7 120.1(2) . . ?
C11 C6 C5 107.97(17) . . ?
C7 C6 C5 131.9(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 122.5(2) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 116.0(2) . . ?
C9 C10 C19 120.01(19) . . ?
C11 C10 C19 124.03(18) . . ?
C6 C11 C10 121.78(18) . . ?
C6 C11 N1 108.01(18) . . ?
C10 C11 N1 130.19(19) . . ?
N1 C12 C1 128.5(2) . . ?
N1 C12 C5 109.76(18) . . ?
C1 C12 C5 121.7(2) . . ?
C14 C13 C18 120.1(2) . . ?
C14 C13 N1 119.8(2) . . ?
C18 C13 N1 120.08(19) . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C30 116.0(2) . . ?
C20 C19 C10 120.2(2) . . ?
C30 C19 C10 123.76(19) . . ?
C21 C20 C19 123.2(2) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C30 120.3(2) . . ?
C22 C23 C24 132.4(2) . . ?
C30 C23 C24 107.34(19) . . ?
C25 C24 C29 119.3(2) . . ?
C25 C24 C23 133.9(2) . . ?
C29 C24 C23 106.77(19) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C24 121.9(2) . . ?
C28 C29 N2 128.9(2) . . ?
C24 C29 N2 109.2(2) . . ?
N2 C30 C19 130.40(19) . . ?
N2 C30 C23 108.46(19) . . ?
C19 C30 C23 121.1(2) . . ?
C36 C31 C32 119.4(2) . . ?
C36 C31 N2 120.90(19) . . ?
C32 C31 N2 119.72(19) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C12 N1 C11 108.13(17) . . ?
C12 N1 C13 122.26(17) . . ?
C11 N1 C13 129.59(18) . . ?
C29 N2 C30 108.22(17) . . ?
C29 N2 C31 122.32(18) . . ?
C30 N2 C31 129.45(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C12 0.5(3) . . . . ?
C3 C4 C5 C6 -178.9(2) . . . . ?
C4 C5 C6 C11 178.8(2) . . . . ?
C12 C5 C6 C11 -0.7(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C12 C5 C6 C7 179.9(2) . . . . ?
C11 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C8 179.5(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C8 C9 C10 C19 -177.7(2) . . . . ?
C7 C6 C11 C10 1.2(3) . . . . ?
C5 C6 C11 C10 -178.36(18) . . . . ?
C7 C6 C11 N1 179.76(19) . . . . ?
C5 C6 C11 N1 0.2(2) . . . . ?
C9 C10 C11 C6 -2.2(3) . . . . ?
C19 C10 C11 C6 177.59(19) . . . . ?
C9 C10 C11 N1 179.6(2) . . . . ?
C19 C10 C11 N1 -0.7(3) . . . . ?
C2 C1 C12 N1 178.1(2) . . . . ?
C2 C1 C12 C5 -0.9(3) . . . . ?
C4 C5 C12 N1 -178.69(19) . . . . ?
C6 C5 C12 N1 0.9(2) . . . . ?
C4 C5 C12 C1 0.5(3) . . . . ?
C6 C5 C12 C1 -179.9(2) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
N1 C13 C14 C15 -178.3(2) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C14 C13 C18 C17 2.3(3) . . . . ?
N1 C13 C18 C17 179.7(2) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
C9 C10 C19 C20 -108.5(2) . . . . ?
C11 C10 C19 C20 71.8(3) . . . . ?
C9 C10 C19 C30 71.6(3) . . . . ?
C11 C10 C19 C30 -108.1(2) . . . . ?
C30 C19 C20 C21 1.0(3) . . . . ?
C10 C19 C20 C21 -178.9(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C30 0.1(3) . . . . ?
C21 C22 C23 C24 -178.6(2) . . . . ?
C22 C23 C24 C25 -3.9(4) . . . . ?
C30 C23 C24 C25 177.2(2) . . . . ?
C22 C23 C24 C29 177.6(2) . . . . ?
C30 C23 C24 C29 -1.3(2) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
C23 C24 C25 C26 -178.5(2) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C24 -1.2(3) . . . . ?
C27 C28 C29 N2 176.9(2) . . . . ?
C25 C24 C29 C28 1.2(3) . . . . ?
C23 C24 C29 C28 179.99(19) . . . . ?
C25 C24 C29 N2 -177.17(19) . . . . ?
C23 C24 C29 N2 1.6(2) . . . . ?
C20 C19 C30 N2 178.00(19) . . . . ?
C10 C19 C30 N2 -2.1(3) . . . . ?
C20 C19 C30 C23 -1.9(3) . . . . ?
C10 C19 C30 C23 178.01(18) . . . . ?
C22 C23 C30 N2 -178.50(18) . . . . ?
C24 C23 C30 N2 0.5(2) . . . . ?
C22 C23 C30 C19 1.4(3) . . . . ?
C24 C23 C30 C19 -179.59(18) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
N2 C31 C32 C33 -179.9(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 2.1(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 -1.4(3) . . . . ?
C32 C31 C36 C35 2.3(3) . . . . ?
N2 C31 C36 C35 -178.87(19) . . . . ?
C1 C12 N1 C11 -179.9(2) . . . . ?
C5 C12 N1 C11 -0.8(2) . . . . ?
C1 C12 N1 C13 -1.4(3) . . . . ?
C5 C12 N1 C13 177.72(18) . . . . ?
C6 C11 N1 C12 0.3(2) . . . . ?
C10 C11 N1 C12 178.7(2) . . . . ?
C6 C11 N1 C13 -178.0(2) . . . . ?
C10 C11 N1 C13 0.4(4) . . . . ?
C14 C13 N1 C12 71.3(3) . . . . ?
C18 C13 N1 C12 -106.1(2) . . . . ?
C14 C13 N1 C11 -110.6(3) . . . . ?
C18 C13 N1 C11 72.1(3) . . . . ?
C28 C29 N2 C30 -179.6(2) . . . . ?
C24 C29 N2 C30 -1.3(2) . . . . ?
C28 C29 N2 C31 0.4(3) . . . . ?
C24 C29 N2 C31 178.65(17) . . . . ?
C19 C30 N2 C29 -179.4(2) . . . . ?
C23 C30 N2 C29 0.5(2) . . . . ?
C19 C30 N2 C31 0.6(3) . . . . ?
C23 C30 N2 C31 -179.48(18) . . . . ?
C36 C31 N2 C29 -113.0(2) . . . . ?
C32 C31 N2 C29 65.8(3) . . . . ?
C36 C31 N2 C30 66.9(3) . . . . ?
C32 C31 N2 C30 -114.3(2) . . . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_2bc
_database_code_depnum_ccdc_archive 'CCDC 2361784'
loop_
_audit_author_name
_audit_author_address
'Dr. V. Ramkumar'
;IIT MADRAS
India
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N2'
_chemical_formula_weight         484.57

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           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                   16.6717(7)
_cell_length_b                   7.6442(4)
_cell_length_c                   20.2120(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.796(2)
_cell_angle_gamma                90
_cell_volume                     2465.96(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5704
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.21

_exptl_crystal_description       Square
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            15979
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.105
_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             4325
_reflns_number_gt                3185
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4325
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34140(9) 0.2810(2) 0.11948(7) 0.0386(4) Uani 1 1 d . . . . .
C2 C 0.41422(9) 0.3062(2) 0.09979(8) 0.0469(4) Uani 1 1 d . . . . .
H2 H 0.4640 0.3408 0.1317 0.056 Uiso 1 1 calc R U . . .
C3 C 0.40973(10) 0.2781(2) 0.03154(8) 0.0546(5) Uani 1 1 d . . . . .
H3 H 0.4574 0.2949 0.0173 0.066 Uiso 1 1 calc R U . . .
C4 C 0.33591(11) 0.2253(3) -0.01663(8) 0.0573(5) Uani 1 1 d . . . . .
H4 H 0.3350 0.2065 -0.0623 0.069 Uiso 1 1 calc R U . . .
C5 C 0.26389(10) 0.2005(2) 0.00291(8) 0.0501(4) Uani 1 1 d . . . . .
H5 H 0.2145 0.1651 -0.0293 0.060 Uiso 1 1 calc R U . . .
C6 C 0.26613(9) 0.2292(2) 0.07147(7) 0.0397(4) Uani 1 1 d . . . . .
C7 C 0.20331(9) 0.2222(2) 0.10806(7) 0.0377(4) Uani 1 1 d . . . . .
C8 C 0.11947(9) 0.1727(2) 0.08920(8) 0.0460(4) Uani 1 1 d . . . . .
H8 H 0.0928 0.1379 0.0441 0.055 Uiso 1 1 calc R U . . .
C9 C 0.07637(9) 0.1755(2) 0.13790(8) 0.0449(4) Uani 1 1 d . . . . .
H9 H 0.0203 0.1421 0.1251 0.054 Uiso 1 1 calc R U . . .
C10 C 0.11478(8) 0.2277(2) 0.20668(7) 0.0374(4) Uani 1 1 d . . . . .
C11 C 0.19843(8) 0.2780(2) 0.22558(7) 0.0370(4) Uani 1 1 d . . . . .
H11 H 0.2248 0.3148 0.2705 0.044 Uiso 1 1 calc R U . . .
C12 C 0.24221(8) 0.27265(19) 0.17646(7) 0.0357(4) Uani 1 1 d . . . . .
C13 C 0.39148(8) 0.3224(2) 0.24804(7) 0.0366(4) Uani 1 1 d . . . . .
C14 C 0.38426(8) 0.4422(2) 0.29760(7) 0.0406(4) Uani 1 1 d . . . . .
H14 H 0.3378 0.5155 0.2888 0.049 Uiso 1 1 calc R U . . .
C15 C 0.44602(9) 0.4524(2) 0.35995(7) 0.0487(4) Uani 1 1 d . . . . .
H15 H 0.4402 0.5306 0.3935 0.058 Uiso 1 1 calc R U . . .
C16 C 0.51629(10) 0.3477(2) 0.37291(8) 0.0520(4) Uani 1 1 d . . . . .
H16 H 0.5582 0.3567 0.4147 0.062 Uiso 1 1 calc R U . . .
C17 C 0.52390(9) 0.2296(2) 0.32354(8) 0.0484(4) Uani 1 1 d . . . . .
H17 H 0.5713 0.1594 0.3320 0.058 Uiso 1 1 calc R U . . .
C18 C 0.46182(9) 0.2147(2) 0.26171(8) 0.0431(4) Uani 1 1 d . . . . .
H18 H 0.4668 0.1328 0.2291 0.052 Uiso 1 1 calc R U . . .
C19 C 0.06663(8) 0.2214(2) 0.25831(7) 0.0375(4) Uani 1 1 d . . . . .
C20 C -0.01964(8) 0.2477(2) 0.23770(7) 0.0387(4) Uani 1 1 d . . . . .
H20 H -0.0474 0.2765 0.1921 0.046 Uiso 1 1 calc R U . . .
C21 C -0.06376(9) 0.2305(2) 0.28608(7) 0.0371(4) Uani 1 1 d . . . . .
C22 C -0.16352(9) 0.2259(2) 0.34230(7) 0.0391(4) Uani 1 1 d . . . . .
C23 C -0.23827(9) 0.2268(2) 0.35997(8) 0.0484(4) Uani 1 1 d . . . . .
H23 H -0.2893 0.2465 0.3268 0.058 Uiso 1 1 calc R U . . .
C24 C -0.23432(10) 0.1977(2) 0.42805(8) 0.0542(5) Uani 1 1 d . . . . .
H24 H -0.2836 0.1962 0.4408 0.065 Uiso 1 1 calc R U . . .
C25 C -0.15848(10) 0.1705(3) 0.47813(8) 0.0566(5) Uani 1 1 d . . . . .
H25 H -0.1576 0.1543 0.5239 0.068 Uiso 1 1 calc R U . . .
C26 C -0.08438(10) 0.1672(2) 0.46067(8) 0.0496(4) Uani 1 1 d . . . . .
H26 H -0.0337 0.1477 0.4942 0.060 Uiso 1 1 calc R U . . .
C27 C -0.08665(9) 0.1937(2) 0.39190(7) 0.0398(4) Uani 1 1 d . . . . .
C28 C -0.02299(9) 0.1960(2) 0.35596(7) 0.0385(4) Uani 1 1 d . . . . .
C29 C 0.06330(9) 0.1709(2) 0.37637(7) 0.0444(4) Uani 1 1 d . . . . .
H29 H 0.0914 0.1465 0.4223 0.053 Uiso 1 1 calc R U . . .
C30 C 0.10697(9) 0.1823(2) 0.32813(7) 0.0439(4) Uani 1 1 d . . . . .
H30 H 0.1646 0.1638 0.3420 0.053 Uiso 1 1 calc R U . . .
C31 C -0.21287(8) 0.2747(2) 0.21385(7) 0.0365(4) Uani 1 1 d . . . . .
C32 C -0.21195(9) 0.1782(2) 0.15603(7) 0.0413(4) Uani 1 1 d . . . . .
H32 H -0.1707 0.0942 0.1590 0.050 Uiso 1 1 calc R U . . .
C33 C -0.27244(10) 0.2070(2) 0.09397(8) 0.0504(4) Uani 1 1 d . . . . .
H33 H -0.2715 0.1426 0.0552 0.060 Uiso 1 1 calc R U . . .
C34 C -0.33417(10) 0.3303(3) 0.08898(9) 0.0579(5) Uani 1 1 d . . . . .
H34 H -0.3741 0.3505 0.0468 0.069 Uiso 1 1 calc R U . . .
C35 C -0.33639(9) 0.4233(2) 0.14666(9) 0.0540(4) Uani 1 1 d . . . . .
H35 H -0.3788 0.5044 0.1437 0.065 Uiso 1 1 calc R U . . .
C36 C -0.27597(8) 0.3968(2) 0.20885(8) 0.0443(4) Uani 1 1 d . . . . .
H36 H -0.2775 0.4610 0.2475 0.053 Uiso 1 1 calc R U . . .
N1 N 0.32748(7) 0.30749(17) 0.18408(6) 0.0400(3) Uani 1 1 d . . . . .
N2 N -0.14990(7) 0.24899(17) 0.27763(6) 0.0411(3) 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
C1 C2 1.3960(19) . ?
C1 C6 1.403(2) . ?
C1 N1 1.4053(17) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.4471(19) . ?
C7 C8 1.391(2) . ?
C7 C12 1.4008(19) . ?
C8 C9 1.376(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.3896(19) . ?
C10 C19 1.4898(19) . ?
C11 C12 1.3924(18) . ?
C11 H11 0.9300 . ?
C12 N1 1.4103(17) . ?
C13 C14 1.388(2) . ?
C13 C18 1.394(2) . ?
C13 N1 1.4233(18) . ?
C14 C15 1.3801(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.3916(19) . ?
C19 C30 1.409(2) . ?
C20 C21 1.3892(19) . ?
C20 H20 0.9300 . ?
C21 N2 1.4034(16) . ?
C21 C28 1.404(2) . ?
C22 C23 1.3921(19) . ?
C22 N2 1.4011(17) . ?
C22 C27 1.402(2) . ?
C23 C24 1.377(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.3943(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.4490(18) . ?
C28 C29 1.3906(19) . ?
C29 C30 1.378(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.386(2) . ?
C31 C36 1.388(2) . ?
C31 N2 1.4214(18) . ?
C32 C33 1.381(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(2) . ?
C35 H35 0.9300 . ?
C36 H36 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
C2 C1 C6 121.29(13) . . ?
C2 C1 N1 129.47(14) . . ?
C6 C1 N1 109.17(12) . . ?
C3 C2 C1 117.66(15) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.86(14) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.43(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.16(15) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.60(13) . . ?
C5 C6 C7 133.42(14) . . ?
C1 C6 C7 106.95(12) . . ?
C8 C7 C12 119.17(12) . . ?
C8 C7 C6 133.49(13) . . ?
C12 C7 C6 107.30(12) . . ?
C9 C8 C7 119.37(14) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.85(14) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 118.90(13) . . ?
C11 C10 C19 121.16(13) . . ?
C9 C10 C19 119.90(13) . . ?
C10 C11 C12 119.15(13) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C7 121.55(13) . . ?
C11 C12 N1 129.50(13) . . ?
C7 C12 N1 108.92(11) . . ?
C14 C13 C18 119.36(13) . . ?
C14 C13 N1 120.66(12) . . ?
C18 C13 N1 119.97(13) . . ?
C15 C14 C13 119.94(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.58(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.55(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.57(15) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.96(15) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C30 118.91(12) . . ?
C20 C19 C10 120.35(13) . . ?
C30 C19 C10 120.70(13) . . ?
C21 C20 C19 119.16(13) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 N2 129.49(13) . . ?
C20 C21 C28 121.67(13) . . ?
N2 C21 C28 108.80(11) . . ?
C23 C22 N2 129.59(14) . . ?
C23 C22 C27 121.23(13) . . ?
N2 C22 C27 109.15(12) . . ?
C24 C23 C22 117.90(15) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 121.56(14) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.70(14) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.95(15) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C22 119.61(13) . . ?
C26 C27 C28 133.53(14) . . ?
C22 C27 C28 106.86(12) . . ?
C29 C28 C21 118.87(12) . . ?
C29 C28 C27 133.98(13) . . ?
C21 C28 C27 107.15(12) . . ?
C30 C29 C28 119.62(13) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C19 121.69(13) . . ?
C29 C30 H30 119.2 . . ?
C19 C30 H30 119.2 . . ?
C32 C31 C36 119.31(14) . . ?
C32 C31 N2 120.39(13) . . ?
C36 C31 N2 120.30(13) . . ?
C33 C32 C31 119.84(15) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.66(15) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.61(15) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.35(16) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.21(15) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C1 N1 C12 107.65(11) . . ?
C1 N1 C13 125.01(11) . . ?
C12 N1 C13 125.58(11) . . ?
C22 N2 C21 108.05(11) . . ?
C22 N2 C31 125.95(11) . . ?
C21 N2 C31 125.87(11) . . ?

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
C6 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C2 C3 -176.87(15) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 177.29(17) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
N1 C1 C6 C5 177.99(14) . . . . ?
C2 C1 C6 C7 -177.74(14) . . . . ?
N1 C1 C6 C7 -0.42(17) . . . . ?
C5 C6 C7 C8 5.4(3) . . . . ?
C1 C6 C7 C8 -176.55(17) . . . . ?
C5 C6 C7 C12 -177.14(17) . . . . ?
C1 C6 C7 C12 0.95(17) . . . . ?
C12 C7 C8 C9 0.5(2) . . . . ?
C6 C7 C8 C9 177.79(16) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C8 C9 C10 C19 -177.40(15) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C19 C10 C11 C12 176.49(13) . . . . ?
C10 C11 C12 C7 1.7(2) . . . . ?
C10 C11 C12 N1 -176.12(14) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C6 C7 C12 C11 -179.37(13) . . . . ?
C8 C7 C12 N1 176.80(14) . . . . ?
C6 C7 C12 N1 -1.12(17) . . . . ?
C18 C13 C14 C15 -0.6(2) . . . . ?
N1 C13 C14 C15 178.60(13) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C13 1.5(2) . . . . ?
C14 C13 C18 C17 -1.0(2) . . . . ?
N1 C13 C18 C17 179.78(13) . . . . ?
C11 C10 C19 C20 151.53(15) . . . . ?
C9 C10 C19 C20 -30.9(2) . . . . ?
C11 C10 C19 C30 -30.9(2) . . . . ?
C9 C10 C19 C30 146.68(15) . . . . ?
C30 C19 C20 C21 -1.6(2) . . . . ?
C10 C19 C20 C21 176.03(14) . . . . ?
C19 C20 C21 N2 -179.43(15) . . . . ?
C19 C20 C21 C28 3.3(2) . . . . ?
N2 C22 C23 C24 178.95(16) . . . . ?
C27 C22 C23 C24 1.0(2) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C22 1.1(2) . . . . ?
C25 C26 C27 C28 -178.83(18) . . . . ?
C23 C22 C27 C26 -2.0(2) . . . . ?
N2 C22 C27 C26 179.69(14) . . . . ?
C23 C22 C27 C28 177.97(14) . . . . ?
N2 C22 C27 C28 -0.38(17) . . . . ?
C20 C21 C28 C29 -2.9(2) . . . . ?
N2 C21 C28 C29 179.33(14) . . . . ?
C20 C21 C28 C27 177.61(14) . . . . ?
N2 C21 C28 C27 -0.15(17) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C22 C27 C28 C29 -179.04(17) . . . . ?
C26 C27 C28 C21 -179.76(17) . . . . ?
C22 C27 C28 C21 0.32(18) . . . . ?
C21 C28 C29 C30 0.8(2) . . . . ?
C27 C28 C29 C30 -179.92(17) . . . . ?
C28 C29 C30 C19 0.9(2) . . . . ?
C20 C19 C30 C29 -0.5(2) . . . . ?
C10 C19 C30 C29 -178.10(15) . . . . ?
C36 C31 C32 C33 1.4(2) . . . . ?
N2 C31 C32 C33 -178.58(13) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C34 C35 C36 C31 -0.7(2) . . . . ?
C32 C31 C36 C35 -0.9(2) . . . . ?
N2 C31 C36 C35 179.11(13) . . . . ?
C2 C1 N1 C12 176.77(16) . . . . ?
C6 C1 N1 C12 -0.26(16) . . . . ?
C2 C1 N1 C13 -17.7(2) . . . . ?
C6 C1 N1 C13 165.28(14) . . . . ?
C11 C12 N1 C1 178.94(15) . . . . ?
C7 C12 N1 C1 0.87(16) . . . . ?
C11 C12 N1 C13 13.5(2) . . . . ?
C7 C12 N1 C13 -164.57(14) . . . . ?
C14 C13 N1 C1 140.71(14) . . . . ?
C18 C13 N1 C1 -40.1(2) . . . . ?
C14 C13 N1 C12 -56.3(2) . . . . ?
C18 C13 N1 C12 122.94(16) . . . . ?
C23 C22 N2 C21 -177.88(16) . . . . ?
C27 C22 N2 C21 0.30(17) . . . . ?
C23 C22 N2 C31 -1.8(3) . . . . ?
C27 C22 N2 C31 176.34(14) . . . . ?
C20 C21 N2 C22 -177.61(15) . . . . ?
C28 C21 N2 C22 -0.09(17) . . . . ?
C20 C21 N2 C31 6.3(3) . . . . ?
C28 C21 N2 C31 -176.14(14) . . . . ?
C32 C31 N2 C22 -131.96(15) . . . . ?
C36 C31 N2 C22 48.0(2) . . . . ?
C32 C31 N2 C21 43.4(2) . . . . ?
C36 C31 N2 C21 -136.59(15) . . . . ?

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.126
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2361783'
loop_
_audit_author_name
_audit_author_address
'PK Sudhadevi Antharjanam'
;IIT MADRAS
India
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2025-05-27 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         'C36 H24 N2'
_chemical_formula_sum            'C36 H24 N2'
_chemical_formula_weight         484.57

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           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   7.2607(2)
_cell_length_b                   23.5218(10)
_cell_length_c                   29.6886(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5070.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)

_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      29.52
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61601
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4961
_reflns_number_gt                4085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'

_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+2.1975P] 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         4961
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_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
C1 C 0.3077(4) 0.88462(13) 0.51305(9) 0.0586(7) Uani 1 1 d . . . . .
H1 H 0.321387 0.847647 0.523642 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2245(5) 0.92635(17) 0.53968(10) 0.0796(10) Uani 1 1 d . . . . .
H2 H 0.181744 0.917176 0.568297 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2056(5) 0.98074(16) 0.52377(12) 0.0863(12) Uani 1 1 d . . . . .
H3 H 0.152959 1.008493 0.541994 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2629(5) 0.99440(14) 0.48166(12) 0.0839(10) Uani 1 1 d . . . . .
H4 H 0.245474 1.031058 0.470719 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3465(4) 0.95425(11) 0.45524(10) 0.0631(7) Uani 1 1 d . . . . .
H5 H 0.388375 0.963895 0.426637 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3687(3) 0.89942(10) 0.47103(8) 0.0445(5) Uani 1 1 d . . . . .
C7 C 0.3982(3) 0.84101(9) 0.40081(7) 0.0392(5) Uani 1 1 d . . . . .
C8 C 0.2408(3) 0.85742(10) 0.37748(8) 0.0474(6) Uani 1 1 d . . . . .
H8 H 0.158495 0.883685 0.389452 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2122(4) 0.83305(11) 0.33582(9) 0.0517(6) Uani 1 1 d . . . . .
H9 H 0.110137 0.843956 0.318969 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3318(4) 0.79265(10) 0.31843(8) 0.0492(6) Uani 1 1 d . . . . .
H10 H 0.306869 0.776782 0.290394 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4878(3) 0.77524(9) 0.34171(7) 0.0398(5) Uani 1 1 d . . . . .
C12 C 0.5236(3) 0.80084(8) 0.38360(7) 0.0359(5) Uani 1 1 d . . . . .
C13 C 0.6683(3) 0.79472(9) 0.41676(7) 0.0379(5) Uani 1 1 d . . . . .
C14 C 0.8332(3) 0.76398(10) 0.41880(9) 0.0492(6) Uani 1 1 d . . . . .
H14 H 0.867555 0.740327 0.395145 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9434(4) 0.76917(12) 0.45611(10) 0.0597(7) Uani 1 1 d . . . . .
H15 H 1.053171 0.748871 0.457583 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8935(4) 0.80438(12) 0.49182(9) 0.0575(7) Uani 1 1 d . . . . .
H16 H 0.969238 0.806401 0.517029 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7349(4) 0.83616(11) 0.49065(8) 0.0497(6) Uani 1 1 d . . . . .
H17 H 0.703401 0.860274 0.514248 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6232(3) 0.83094(9) 0.45283(7) 0.0400(5) Uani 1 1 d . . . . .
C19 C 0.6079(3) 0.72870(9) 0.32394(7) 0.0390(5) Uani 1 1 d . . . . .
C20 C 0.7746(4) 0.73934(10) 0.30289(8) 0.0470(6) Uani 1 1 d . . . . .
H20 H 0.815111 0.776680 0.300052 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8834(3) 0.69535(10) 0.28582(8) 0.0475(6) Uani 1 1 d . . . . .
H21 H 0.995041 0.704028 0.272082 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8289(3) 0.63937(10) 0.28890(8) 0.0444(5) Uani 1 1 d . . . . .
H22 H 0.900868 0.610174 0.277215 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6623(3) 0.62824(9) 0.31012(7) 0.0375(5) Uani 1 1 d . . . . .
C24 C 0.5515(3) 0.67192(9) 0.32804(7) 0.0361(5) Uani 1 1 d . . . . .
C25 C 0.3913(3) 0.64505(9) 0.34809(7) 0.0382(5) Uani 1 1 d . . . . .
C26 C 0.4116(3) 0.58618(9) 0.34097(7) 0.0414(5) Uani 1 1 d . . . . .
C27 C 0.2763(4) 0.54781(11) 0.35418(8) 0.0527(6) Uani 1 1 d . . . . .
H27 H 0.288944 0.509044 0.348864 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1224(4) 0.56947(12) 0.37549(9) 0.0576(7) Uani 1 1 d . . . . .
H28 H 0.029167 0.544761 0.384355 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1034(4) 0.62722(12) 0.38399(9) 0.0571(7) Uani 1 1 d . . . . .
H29 H -0.000405 0.640352 0.399121 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2357(4) 0.66519(11) 0.37039(8) 0.0479(6) Uani 1 1 d . . . . .
H30 H 0.221602 0.703849 0.375982 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6545(3) 0.52142(9) 0.30992(8) 0.0428(5) Uani 1 1 d . . . . .
C32 C 0.7114(4) 0.50674(10) 0.26735(9) 0.0531(6) Uani 1 1 d . . . . .
H32 H 0.699328 0.532340 0.243664 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7872(4) 0.45335(12) 0.26000(13) 0.0783(10) Uani 1 1 d . . . . .
H33 H 0.825953 0.443268 0.231229 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8054(5) 0.41555(13) 0.29454(17) 0.0934(13) Uani 1 1 d . . . . .
H34 H 0.858259 0.380104 0.289481 0.112 Uiso 1 1 calc R U . . .
C35 C 0.7449(5) 0.43018(13) 0.33701(15) 0.0859(11) Uani 1 1 d . . . . .
H35 H 0.754655 0.404156 0.360476 0.103 Uiso 1 1 calc R U . . .
C36 C 0.6705(4) 0.48287(11) 0.34490(10) 0.0640(8) Uani 1 1 d . . . . .
H36 H 0.630963 0.492640 0.373674 0.077 Uiso 1 1 calc R U . . .
N1 N 0.4583(3) 0.85869(8) 0.44300(6) 0.0443(5) Uani 1 1 d . . . . .
N2 N 0.5765(3) 0.57595(7) 0.31812(6) 0.0441(5) 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
C1 C6 1.369(4) . ?
C1 C2 1.398(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.426(3) . ?
C7 N1 1.390(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.408(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(3) . ?
C11 C19 1.495(3) . ?
C12 C13 1.447(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 N1 1.394(3) . ?
C19 C20 1.385(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.397(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . ?
C23 N2 1.399(3) . ?
C23 C24 1.409(3) . ?
C24 C25 1.452(3) . ?
C25 C30 1.392(3) . ?
C25 C26 1.409(3) . ?
C26 C27 1.390(3) . ?
C26 N2 1.397(3) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.374(3) . ?
C31 C36 1.384(3) . ?
C31 N2 1.423(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(4) . ?
C35 H35 0.9300 . ?
C36 H36 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
C6 C1 C2 118.5(3) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 N1 120.6(2) . . ?
C5 C6 N1 118.8(2) . . ?
N1 C7 C8 128.6(2) . . ?
N1 C7 C12 108.94(19) . . ?
C8 C7 C12 122.5(2) . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.7(2) . . ?
C10 C11 C19 121.0(2) . . ?
C12 C11 C19 121.2(2) . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C13 133.9(2) . . ?
C7 C12 C13 106.83(18) . . ?
C14 C13 C18 118.6(2) . . ?
C14 C13 C12 134.6(2) . . ?
C18 C13 C12 106.78(18) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 117.5(2) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C17 C18 N1 128.9(2) . . ?
C17 C18 C13 122.2(2) . . ?
N1 C18 C13 108.89(19) . . ?
C20 C19 C24 117.8(2) . . ?
C20 C19 C11 122.42(19) . . ?
C24 C19 C11 119.8(2) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.4(2) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C23 N2 129.1(2) . . ?
C22 C23 C24 122.1(2) . . ?
N2 C23 C24 108.83(19) . . ?
C19 C24 C23 119.7(2) . . ?
C19 C24 C25 133.2(2) . . ?
C23 C24 C25 107.16(18) . . ?
C30 C25 C26 119.4(2) . . ?
C30 C25 C24 134.2(2) . . ?
C26 C25 C24 106.41(19) . . ?
C27 C26 N2 129.1(2) . . ?
C27 C26 C25 121.5(2) . . ?
N2 C26 C25 109.38(19) . . ?
C28 C27 C26 117.5(2) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 119.1(2) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C32 C31 C36 120.0(2) . . ?
C32 C31 N2 120.2(2) . . ?
C36 C31 N2 119.7(2) . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C7 N1 C18 108.56(18) . . ?
C7 N1 C6 125.70(19) . . ?
C18 N1 C6 125.72(19) . . ?
C26 N2 C23 108.22(17) . . ?
C26 N2 C31 125.39(19) . . ?
C23 N2 C31 125.90(19) . . ?

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
C6 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C1 C6 N1 178.6(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 N1 -179.2(3) . . . . ?
N1 C7 C8 C9 -179.7(2) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C19 175.6(2) . . . . ?
C10 C11 C12 C7 2.2(3) . . . . ?
C19 C11 C12 C7 -174.53(19) . . . . ?
C10 C11 C12 C13 -179.4(2) . . . . ?
C19 C11 C12 C13 3.8(4) . . . . ?
N1 C7 C12 C11 177.77(19) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
N1 C7 C12 C13 -1.0(2) . . . . ?
C8 C7 C12 C13 179.9(2) . . . . ?
C11 C12 C13 C14 4.8(4) . . . . ?
C7 C12 C13 C14 -176.7(2) . . . . ?
C11 C12 C13 C18 -177.9(2) . . . . ?
C7 C12 C13 C18 0.7(2) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
C12 C13 C14 C15 178.4(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 N1 -178.9(2) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C12 C13 C18 C17 -179.2(2) . . . . ?
C14 C13 C18 N1 177.7(2) . . . . ?
C12 C13 C18 N1 -0.1(2) . . . . ?
C10 C11 C19 C20 102.7(3) . . . . ?
C12 C11 C19 C20 -80.7(3) . . . . ?
C10 C11 C19 C24 -76.8(3) . . . . ?
C12 C11 C19 C24 99.9(3) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
C11 C19 C20 C21 -178.9(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 N2 -179.3(2) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
C11 C19 C24 C23 178.17(19) . . . . ?
C20 C19 C24 C25 178.9(2) . . . . ?
C11 C19 C24 C25 -1.6(4) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
N2 C23 C24 C19 -179.53(19) . . . . ?
C22 C23 C24 C25 -179.1(2) . . . . ?
N2 C23 C24 C25 0.3(2) . . . . ?
C19 C24 C25 C30 0.0(4) . . . . ?
C23 C24 C25 C30 -179.7(2) . . . . ?
C19 C24 C25 C26 179.2(2) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C30 C25 C26 C27 2.5(3) . . . . ?
C24 C25 C26 C27 -176.8(2) . . . . ?
C30 C25 C26 N2 180.0(2) . . . . ?
C24 C25 C26 N2 0.6(2) . . . . ?
N2 C26 C27 C28 -178.2(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C26 C25 C30 C29 -1.5(3) . . . . ?
C24 C25 C30 C29 177.6(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
N2 C31 C32 C33 180.0(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
N2 C31 C36 C35 179.7(3) . . . . ?
C8 C7 N1 C18 180.0(2) . . . . ?
C12 C7 N1 C18 1.0(3) . . . . ?
C8 C7 N1 C6 -1.4(4) . . . . ?
C12 C7 N1 C6 179.6(2) . . . . ?
C17 C18 N1 C7 178.5(2) . . . . ?
C13 C18 N1 C7 -0.5(2) . . . . ?
C17 C18 N1 C6 -0.1(4) . . . . ?
C13 C18 N1 C6 -179.1(2) . . . . ?
C1 C6 N1 C7 119.7(3) . . . . ?
C5 C6 N1 C7 -61.0(3) . . . . ?
C1 C6 N1 C18 -61.9(3) . . . . ?
C5 C6 N1 C18 117.3(3) . . . . ?
C27 C26 N2 C23 176.7(2) . . . . ?
C25 C26 N2 C23 -0.5(2) . . . . ?
C27 C26 N2 C31 -10.9(4) . . . . ?
C25 C26 N2 C31 171.9(2) . . . . ?
C22 C23 N2 C26 179.4(2) . . . . ?
C24 C23 N2 C26 0.1(2) . . . . ?
C22 C23 N2 C31 7.1(4) . . . . ?
C24 C23 N2 C31 -172.2(2) . . . . ?
C32 C31 N2 C26 130.4(3) . . . . ?
C36 C31 N2 C26 -48.8(3) . . . . ?
C32 C31 N2 C23 -58.6(3) . . . . ?
C36 C31 N2 C23 122.3(3) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.063



