# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 1991480'
loop_
_audit_author_name
_audit_author_address
'Shiv Pal'
;Dr
India
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 N6 O2'
_chemical_formula_sum            'C38 H26 N6 O2'
_chemical_formula_weight         598.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6727(17)
_cell_length_b                   11.7539(16)
_cell_length_c                   13.2143(18)
_cell_angle_alpha                78.388(4)
_cell_angle_beta                 66.796(3)
_cell_angle_gamma                69.702(3)
_cell_volume                     1558.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9455
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.66

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'PALE - YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   0.7090
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R.,Sheldrick G.M. & Stalke D., J. Apples. Cryst. 48 (2015) 3-10
;
_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            33833
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_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             5622
_reflns_number_gt                3840
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0499P)²+0.3096P] 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         5622
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C6 C 0.17853(18) 0.27789(17) 0.48879(15) 0.0268(5) Uani 1 1 d . . . . .
C4 C 0.14972(18) 0.48801(18) 0.40400(16) 0.0280(5) Uani 1 1 d . . . . .
C14 C 0.15974(19) 0.15649(17) 0.50375(16) 0.0275(5) Uani 1 1 d . . . . .
C25 C 0.31100(18) 0.70795(16) 0.13475(15) 0.0265(5) Uani 1 1 d . . . . .
C22 C 0.39170(19) 0.46330(18) 0.20706(16) 0.0309(5) Uani 1 1 d . . . . .
C26 C 0.2631(2) 0.84170(17) 0.11187(15) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.14050(18) 0.36609(17) 0.41506(15) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.25223(19) 0.65223(17) -0.01300(16) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.30233(18) 0.61853(17) 0.07931(15) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.23592(19) 0.30819(17) 0.55449(15) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.08210(19) 0.11727(17) 0.60540(16) 0.0316(5) Uani 1 1 d . . . . .
H15 H 0.040994 0.167738 0.663387 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3724(2) 0.60935(16) 0.42706(16) 0.0298(5) Uani 1 1 d . . . . .
C20 C 0.0851(2) 0.34708(18) 0.34256(17) 0.0325(5) Uani 1 1 d . . . . .
C33 C 0.30143(19) 0.72807(17) -0.10290(16) 0.0324(5) Uani 1 1 d . . . . .
H33 H 0.363622 0.761262 -0.104029 0.039 Uiso 1 1 calc R U . . .
C23 C 0.34594(19) 0.49956(17) 0.11499(16) 0.0298(5) Uani 1 1 d . . . . .
C21 C 0.4610(2) 0.53618(18) 0.33041(16) 0.0343(5) Uani 1 1 d . . . . .
H21B H 0.542978 0.555629 0.299846 0.041 Uiso 1 1 calc R U . . .
H21A H 0.479489 0.450502 0.355335 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1440(2) 0.89775(18) 0.09864(16) 0.0351(5) Uani 1 1 d . . . . .
H31 H 0.093871 0.850997 0.098845 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2212(2) 0.08065(18) 0.41734(17) 0.0349(5) Uani 1 1 d . . . . .
H19 H 0.272165 0.106899 0.348492 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2875(2) 0.22162(18) 0.63651(16) 0.0336(5) Uani 1 1 d . . . . .
C27 C 0.3371(2) 0.91294(18) 0.11069(16) 0.0350(5) Uani 1 1 d . . . . .
H27 H 0.417946 0.876149 0.118574 0.042 Uiso 1 1 calc R U . . .
C3 C 0.23059(19) 0.61856(17) 0.46849(17) 0.0338(5) Uani 1 1 d . . . . .
H3A H 0.189531 0.647498 0.541952 0.041 Uiso 1 1 calc R U . . .
H3B H 0.189810 0.678163 0.420852 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3514(2) 0.40024(19) 0.06331(17) 0.0373(5) Uani 1 1 d . . . . .
C37 C 0.1581(2) 0.60509(18) -0.01211(18) 0.0390(5) Uani 1 1 d . . . . .
H37 H 0.123469 0.555161 0.048164 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4172(2) 0.66453(18) 0.47397(18) 0.0399(5) Uani 1 1 d . . . . .
H1B H 0.505593 0.658305 0.446928 0.048 Uiso 1 1 calc R U . . .
H1A H 0.360504 0.709765 0.534179 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3607(2) 0.10197(19) 0.61568(18) 0.0382(5) Uani 1 1 d . . . . .
H13 H 0.375389 0.072754 0.549893 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0657(2) 0.00395(18) 0.62077(18) 0.0402(6) Uani 1 1 d . . . . .
H16 H 0.012428 -0.021808 0.688672 0.048 Uiso 1 1 calc R U . . .
C30 C 0.0988(2) 1.02355(19) 0.08504(17) 0.0437(6) Uani 1 1 d . . . . .
H30 H 0.018873 1.061061 0.075597 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2580(2) 0.75426(19) -0.19072(17) 0.0391(5) Uani 1 1 d . . . . .
H34 H 0.291321 0.804941 -0.250902 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1726(3) 1.0929(2) 0.08553(17) 0.0463(6) Uani 1 1 d . . . . .
H29 H 0.141760 1.177292 0.077439 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1660(2) 0.7059(2) -0.18967(19) 0.0448(6) Uani 1 1 d . . . . .
H35 H 0.137809 0.723188 -0.249331 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2060(2) -0.03384(19) 0.43442(19) 0.0436(6) Uani 1 1 d . . . . .
H18 H 0.248455 -0.085739 0.377487 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2909(2) 1.03796(19) 0.09787(17) 0.0437(6) Uani 1 1 d . . . . .
H28 H 0.340593 1.085169 0.097615 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1157(2) 0.6320(2) -0.1004(2) 0.0459(6) Uani 1 1 d . . . . .
H36 H 0.052702 0.600027 -0.099384 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1282(2) -0.07109(19) 0.5355(2) 0.0461(6) Uani 1 1 d . . . . .
H17 H 0.117699 -0.148057 0.546343 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2679(3) 0.2634(2) 0.73477(18) 0.0492(6) Uani 1 1 d . . . . .
H9 H 0.219236 0.343403 0.750269 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4120(2) 0.0257(2) 0.69145(19) 0.0482(6) Uani 1 1 d . . . . .
H12 H 0.460705 -0.054524 0.676731 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3912(3) 0.0682(3) 0.7885(2) 0.0597(7) Uani 1 1 d . . . . .
H11 H 0.425169 0.016753 0.839824 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3203(3) 0.1864(3) 0.8095(2) 0.0640(8) Uani 1 1 d . . . . .
H10 H 0.307349 0.215271 0.874976 0.077 Uiso 1 1 calc R U . . .
O1 O 0.11117(13) 0.57142(12) 0.34184(11) 0.0355(4) Uani 1 1 d . . . . .
O2 O 0.41568(13) 0.35914(12) 0.25039(12) 0.0382(4) Uani 1 1 d . . . . .
N4 N 0.40594(15) 0.55796(14) 0.24321(13) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.25029(16) 0.41605(15) 0.54420(13) 0.0303(4) Uani 1 1 d . . . . .
N6 N 0.36402(15) 0.67616(14) 0.21058(13) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.20695(15) 0.50261(14) 0.47269(13) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.04150(19) 0.33473(18) 0.28330(17) 0.0509(5) Uani 1 1 d . . . . .
N7 N 0.3604(2) 0.31903(17) 0.02228(16) 0.0541(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 C5 1.355(3) . ?
C6 C7 1.441(3) . ?
C6 C14 1.481(3) . ?
C4 O1 1.225(2) . ?
C4 N1 1.386(2) . ?
C4 C5 1.448(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.391(3) . ?
C25 N6 1.305(2) . ?
C25 C24 1.447(3) . ?
C25 C26 1.486(3) . ?
C22 O2 1.229(2) . ?
C22 N4 1.378(2) . ?
C22 C23 1.447(3) . ?
C26 C31 1.381(3) . ?
C26 C27 1.391(3) . ?
C5 C20 1.436(3) . ?
C32 C37 1.387(3) . ?
C32 C33 1.388(3) . ?
C32 C24 1.481(3) . ?
C24 C23 1.366(3) . ?
C7 N2 1.309(2) . ?
C7 C8 1.489(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C2 C1 1.316(3) . ?
C2 C21 1.492(3) . ?
C2 C3 1.496(3) . ?
C20 N3 1.142(2) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C23 C38 1.438(3) . ?
C21 N4 1.469(2) . ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C31 C30 1.387(3) . ?
C31 H31 0.9300 . ?
C19 C18 1.380(3) . ?
C19 H19 0.9300 . ?
C8 C13 1.386(3) . ?
C8 C9 1.387(3) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9300 . ?
C3 N1 1.468(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C38 N7 1.144(2) . ?
C37 C36 1.379(3) . ?
C37 H37 0.9300 . ?
C1 H1B 0.9300 . ?
C1 H1A 0.9300 . ?
C13 C12 1.380(3) . ?
C13 H13 0.9300 . ?
C16 C17 1.373(3) . ?
C16 H16 0.9300 . ?
C30 C29 1.378(3) . ?
C30 H30 0.9300 . ?
C34 C35 1.373(3) . ?
C34 H34 0.9300 . ?
C29 C28 1.367(3) . ?
C29 H29 0.9300 . ?
C35 C36 1.374(3) . ?
C35 H35 0.9300 . ?
C18 C17 1.373(3) . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C12 C11 1.371(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.367(4) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
N4 N6 1.345(2) . ?
N2 N1 1.348(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C6 C7 116.97(17) . . ?
C5 C6 C14 121.99(17) . . ?
C7 C6 C14 121.03(17) . . ?
O1 C4 N1 122.19(17) . . ?
O1 C4 C5 124.91(18) . . ?
N1 C4 C5 112.89(17) . . ?
C15 C14 C19 119.72(18) . . ?
C15 C14 C6 119.65(16) . . ?
C19 C14 C6 120.62(17) . . ?
N6 C25 C24 121.67(17) . . ?
N6 C25 C26 113.76(16) . . ?
C24 C25 C26 124.56(17) . . ?
O2 C22 N4 122.25(19) . . ?
O2 C22 C23 124.43(18) . . ?
N4 C22 C23 113.32(17) . . ?
C31 C26 C27 119.16(18) . . ?
C31 C26 C25 122.06(18) . . ?
C27 C26 C25 118.65(18) . . ?
C6 C5 C20 122.69(17) . . ?
C6 C5 C4 123.08(17) . . ?
C20 C5 C4 114.22(17) . . ?
C37 C32 C33 119.14(19) . . ?
C37 C32 C24 120.17(18) . . ?
C33 C32 C24 120.66(17) . . ?
C23 C24 C25 116.34(18) . . ?
C23 C24 C32 121.11(17) . . ?
C25 C24 C32 122.54(17) . . ?
N2 C7 C6 121.80(18) . . ?
N2 C7 C8 113.81(16) . . ?
C6 C7 C8 124.37(17) . . ?
C16 C15 C14 120.16(19) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C1 C2 C21 121.21(19) . . ?
C1 C2 C3 121.06(19) . . ?
C21 C2 C3 117.73(17) . . ?
N3 C20 C5 178.2(2) . . ?
C34 C33 C32 120.00(19) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C24 C23 C38 122.71(19) . . ?
C24 C23 C22 122.70(17) . . ?
C38 C23 C22 114.59(17) . . ?
N4 C21 C2 113.06(16) . . ?
N4 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
N4 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
H21B C21 H21A 107.8 . . ?
C26 C31 C30 120.2(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C18 C19 C14 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 C7 122.24(18) . . ?
C9 C8 C7 119.12(19) . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N1 C3 C2 113.26(15) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N7 C38 C23 177.4(2) . . ?
C36 C37 C32 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C2 C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
H1B C1 H1A 120.0 . . ?
C12 C13 C8 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N6 N4 C22 125.13(16) . . ?
N6 N4 C21 113.91(15) . . ?
C22 N4 C21 120.78(16) . . ?
C7 N2 N1 119.39(16) . . ?
C25 N6 N4 120.01(16) . . ?
N2 N1 C4 125.78(15) . . ?
N2 N1 C3 113.71(15) . . ?
C4 N1 C3 120.46(16) . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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 1991488'
loop_
_audit_author_name
_audit_author_address
'Shiv Pal'
;Dr
India
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N6 O2'
_chemical_formula_sum            'C36 H26 N6 O2'
_chemical_formula_weight         574.63

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                   10.312(3)
_cell_length_b                   13.852(4)
_cell_length_c                   19.986(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.231(8)
_cell_angle_gamma                90
_cell_volume                     2854.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4945
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.34

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.6682
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_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  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      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            24840
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_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             5168
_reflns_number_gt                3166
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0269P)²+1.2743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   riding
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5168
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.63389(16) 0.21308(12) 0.28823(9) 0.0303(5) Uani 1 1 d . . . . .
O1 O 0.38340(16) 0.13520(12) 0.52760(9) 0.0319(5) Uani 1 1 d . . . . .
N5 N 0.40216(18) 0.06801(13) 0.36543(10) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.58105(19) 0.30727(14) 0.44810(10) 0.0219(5) Uani 1 1 d . . . . .
N6 N 0.41319(19) 0.23139(14) 0.28516(10) 0.0213(5) Uani 1 1 d . . . . .
N4 N 0.51537(18) 0.11205(14) 0.35210(10) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.53946(19) 0.22673(14) 0.47873(10) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.0860(2) 0.25250(16) 0.50616(13) 0.0349(6) Uani 1 1 d . . . . .
C6 C 0.3617(2) 0.36534(17) 0.44305(12) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.4983(2) 0.37464(17) 0.42977(12) 0.0186(6) Uani 1 1 d . . . . .
C24 C 0.2958(2) 0.10444(16) 0.33884(12) 0.0173(6) Uani 1 1 d . . . . .
C23 C 0.3015(2) 0.19169(17) 0.29934(12) 0.0178(6) Uani 1 1 d . . . . .
C25 C 0.1783(2) 0.04421(16) 0.34981(13) 0.0180(6) Uani 1 1 d . . . . .
C31 C 0.1849(2) 0.24324(16) 0.27358(13) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.5596(2) 0.45784(17) 0.39561(12) 0.0188(6) Uani 1 1 d . . . . .
C22 C 0.5273(2) 0.18727(17) 0.30625(13) 0.0222(6) Uani 1 1 d . . . . .
C14 C 0.2650(2) 0.43996(17) 0.42303(13) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.3242(2) 0.28447(17) 0.47642(13) 0.0197(6) Uani 1 1 d . . . . .
C4 C 0.4136(2) 0.20853(18) 0.49715(13) 0.0229(6) Uani 1 1 d . . . . .
C20 C 0.1913(3) 0.26722(17) 0.49261(13) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.7076(2) 0.12614(17) 0.42854(13) 0.0200(6) Uani 1 1 d . . . . .
C36 C 0.1914(2) 0.29311(16) 0.21333(13) 0.0230(6) Uani 1 1 d . . . . .
H36 H 0.267879 0.292488 0.189480 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5152(2) 0.55254(17) 0.40099(13) 0.0224(6) Uani 1 1 d . . . . .
H13 H 0.441411 0.565624 0.425372 0.027 Uiso 1 1 calc R U . . .
C30 C 0.0985(2) 0.01681(17) 0.29600(13) 0.0220(6) Uani 1 1 d . . . . .
H30 H 0.112358 0.042497 0.253760 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1538(2) 0.00778(17) 0.41288(13) 0.0226(6) Uani 1 1 d . . . . .
H26 H 0.205779 0.026114 0.449304 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6709(2) 0.44134(19) 0.35950(13) 0.0247(6) Uani 1 1 d . . . . .
H9 H 0.701887 0.378651 0.355217 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5803(2) 0.62721(18) 0.37019(13) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.548937 0.689941 0.373376 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2027(2) 0.49243(17) 0.47197(14) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.218802 0.478730 0.516939 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2371(2) 0.45812(18) 0.35621(13) 0.0244(6) Uani 1 1 d . . . . .
H19 H 0.278327 0.423004 0.323204 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0010(2) -0.04820(18) 0.30493(14) 0.0277(7) Uani 1 1 d . . . . .
H29 H -0.052563 -0.067440 0.268563 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6327(2) 0.06453(17) 0.38002(14) 0.0255(7) Uani 1 1 d . . . . .
H21A H 0.688593 0.046952 0.343551 0.031 Uiso 1 1 calc R U . . .
H21B H 0.607364 0.005499 0.402345 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0708(2) 0.24649(17) 0.30926(14) 0.0252(7) Uani 1 1 d . . . . .
H32 H 0.065797 0.214535 0.350055 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0520(2) -0.05588(18) 0.42175(14) 0.0279(7) Uani 1 1 d . . . . .
H27 H 0.034964 -0.079340 0.464264 0.033 Uiso 1 1 calc R U . . .
C1 C 0.8284(2) 0.14993(18) 0.41660(14) 0.0302(7) Uani 1 1 d . . . . .
H1A H 0.867548 0.128393 0.377844 0.036 Uiso 1 1 calc R U . . .
H1B H 0.874757 0.188279 0.446912 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0241(2) -0.08461(19) 0.36773(15) 0.0305(7) Uani 1 1 d . . . . .
H28 H -0.091021 -0.128576 0.373700 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0350(3) 0.29678(18) 0.28453(15) 0.0315(7) Uani 1 1 d . . . . .
H33 H -0.111239 0.298477 0.308557 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6910(3) 0.60963(19) 0.33494(14) 0.0308(7) Uani 1 1 d . . . . .
H11 H 0.734902 0.660158 0.314772 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6436(2) 0.15539(18) 0.49209(14) 0.0277(7) Uani 1 1 d . . . . .
H3A H 0.607216 0.098810 0.513274 0.033 Uiso 1 1 calc R U . . .
H3B H 0.707798 0.183055 0.522642 0.033 Uiso 1 1 calc R U . . .
C35 C 0.0855(3) 0.34340(17) 0.18877(14) 0.0283(7) Uani 1 1 d . . . . .
H35 H 0.090378 0.376479 0.148413 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7362(3) 0.51638(19) 0.32984(14) 0.0311(7) Uani 1 1 d . . . . .
H10 H 0.811213 0.503950 0.306279 0.037 Uiso 1 1 calc R U . . .
C34 C -0.0282(3) 0.34461(18) 0.22421(15) 0.0327(7) Uani 1 1 d . . . . .
H34 H -0.100136 0.377768 0.207329 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1476(2) 0.52861(19) 0.33850(15) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.126791 0.539359 0.293604 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1167(3) 0.56498(19) 0.45409(16) 0.0345(7) Uani 1 1 d . . . . .
H16 H 0.077469 0.601679 0.486946 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0892(3) 0.5829(2) 0.38708(17) 0.0366(8) Uani 1 1 d . . . . .
H17 H 0.031315 0.631569 0.374913 0.044 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
O2 C22 1.218(3) . ?
O1 C4 1.228(3) . ?
N5 C24 1.310(3) . ?
N5 N4 1.349(2) . ?
N2 C7 1.312(3) . ?
N2 N1 1.347(3) . ?
N6 C23 1.313(3) . ?
N6 C22 1.383(3) . ?
N4 C22 1.395(3) . ?
N4 C21 1.476(3) . ?
N1 C4 1.380(3) . ?
N1 C3 1.479(3) . ?
N3 C20 1.143(3) . ?
C6 C5 1.364(3) . ?
C6 C7 1.444(3) . ?
C6 C14 1.485(3) . ?
C7 C8 1.488(3) . ?
C24 C23 1.446(3) . ?
C24 C25 1.491(3) . ?
C23 C31 1.481(3) . ?
C25 C26 1.386(3) . ?
C25 C30 1.393(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.391(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.395(3) . ?
C14 C19 1.383(3) . ?
C14 C15 1.388(3) . ?
C5 C20 1.435(3) . ?
C5 C4 1.453(3) . ?
C2 C1 1.315(3) . ?
C2 C21 1.495(3) . ?
C2 C3 1.500(3) . ?
C36 C35 1.377(3) . ?
C36 H36 0.9300 . ?
C13 C12 1.385(3) . ?
C13 H13 0.9300 . ?
C30 C29 1.380(3) . ?
C30 H30 0.9300 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C12 C11 1.376(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.384(3) . ?
C19 H19 0.9300 . ?
C29 C28 1.378(4) . ?
C29 H29 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C32 C33 1.377(3) . ?
C32 H32 0.9300 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C28 H28 0.9300 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9300 . ?
C11 C10 1.378(3) . ?
C11 H11 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C35 C34 1.382(4) . ?
C35 H35 0.9300 . ?
C10 H10 0.9300 . ?
C34 H34 0.9300 . ?
C18 C17 1.376(4) . ?
C18 H18 0.9300 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 H17 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
C24 N5 N4 117.81(19) . . ?
C7 N2 N1 120.3(2) . . ?
C23 N6 C22 119.6(2) . . ?
N5 N4 C22 123.8(2) . . ?
N5 N4 C21 115.42(19) . . ?
C22 N4 C21 119.9(2) . . ?
N2 N1 C4 125.7(2) . . ?
N2 N1 C3 113.48(19) . . ?
C4 N1 C3 120.9(2) . . ?
C5 C6 C7 116.8(2) . . ?
C5 C6 C14 120.5(2) . . ?
C7 C6 C14 122.7(2) . . ?
N2 C7 C6 121.1(2) . . ?
N2 C7 C8 113.5(2) . . ?
C6 C7 C8 125.4(2) . . ?
N5 C24 C23 120.0(2) . . ?
N5 C24 C25 113.6(2) . . ?
C23 C24 C25 126.2(2) . . ?
N6 C23 C24 121.0(2) . . ?
N6 C23 C31 115.6(2) . . ?
C24 C23 C31 123.4(2) . . ?
C26 C25 C30 119.1(2) . . ?
C26 C25 C24 120.1(2) . . ?
C30 C25 C24 120.5(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 C23 121.8(2) . . ?
C36 C31 C23 119.1(2) . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C7 118.4(2) . . ?
C13 C8 C7 123.3(2) . . ?
O2 C22 N6 123.2(2) . . ?
O2 C22 N4 120.4(2) . . ?
N6 C22 N4 116.4(2) . . ?
C19 C14 C15 119.7(2) . . ?
C19 C14 C6 120.8(2) . . ?
C15 C14 C6 119.6(2) . . ?
C6 C5 C20 122.0(2) . . ?
C6 C5 C4 123.3(2) . . ?
C20 C5 C4 114.7(2) . . ?
O1 C4 N1 122.2(2) . . ?
O1 C4 C5 125.1(2) . . ?
N1 C4 C5 112.7(2) . . ?
N3 C20 C5 179.0(3) . . ?
C1 C2 C21 120.3(2) . . ?
C1 C2 C3 121.5(2) . . ?
C21 C2 C3 118.2(2) . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C19 C18 119.9(3) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N4 C21 C2 113.5(2) . . ?
N4 C21 H21A 108.9 . . ?
C2 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C3 C2 111.0(2) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051

