# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

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

data_tpa_ph_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223713'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Applied Chemistry, Karunya Deemed University
India
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N3 O2'
_chemical_formula_sum            'C28 H25 N3 O2'
_chemical_formula_weight         435.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8616(13)
_cell_length_b                   9.9362(14)
_cell_length_c                   14.0691(19)
_cell_angle_alpha                83.174(4)
_cell_angle_beta                 73.214(3)
_cell_angle_gamma                61.320(3)
_cell_volume                     1157.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.178
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25197
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4814
_reflns_number_total             5680
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+0.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
1.b Aromatic/amide H refined with riding coordinates:
 N31(H31), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C2(H2),
 C3(H3), C4(H4), C5(H5), C6(H6)
1.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O32 O 0.68179(15) 0.99007(12) 0.85430(8) 0.0665(3) Uani 1 1 d . . . . .
O33 O 0.73928(19) 0.87435(15) 0.99356(8) 0.0800(4) Uani 1 1 d . . . . .
N29 N 0.58900(12) 0.73897(14) 0.50276(7) 0.0489(3) Uani 1 1 d . . . . .
N30 N 0.74601(14) 0.61109(14) 0.92290(8) 0.0514(3) Uani 1 1 d . . . . .
N31 N 0.77499(17) 0.59440(15) 1.01153(8) 0.0612(3) Uani 1 1 d . . . . .
H31 H 0.776703 0.667648 1.037308 0.073 Uiso 1 1 calc R U . . .
C1 C 0.69428(14) 0.74171(14) 0.40998(8) 0.0436(3) Uani 1 1 d . . . . .
C7 C 0.43620(14) 0.75712(14) 0.50407(8) 0.0429(3) Uani 1 1 d . . . . .
C8 C 0.42630(17) 0.66313(16) 0.44397(10) 0.0533(3) Uani 1 1 d . . . . .
H8 H 0.519028 0.590032 0.402006 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2784(2) 0.67802(19) 0.44639(12) 0.0638(4) Uani 1 1 d . . . . .
H9 H 0.272104 0.614399 0.406244 0.077 Uiso 1 1 calc R U . . .
C10 C 0.14127(19) 0.7859(2) 0.50755(13) 0.0680(4) Uani 1 1 d . . . . .
H10 H 0.042229 0.795116 0.509086 0.082 Uiso 1 1 calc R U . . .
C11 C 0.15002(17) 0.88058(19) 0.56675(11) 0.0620(4) Uani 1 1 d . . . . .
H11 H 0.056654 0.953886 0.608154 0.074 Uiso 1 1 calc R U . . .
C12 C 0.29709(15) 0.86743(16) 0.56508(9) 0.0495(3) Uani 1 1 d . . . . .
H12 H 0.302418 0.932348 0.604727 0.059 Uiso 1 1 calc R U . . .
C13 C 0.62395(13) 0.73810(14) 0.59356(8) 0.0414(3) Uani 1 1 d . . . . .
C14 C 0.72461(14) 0.79599(15) 0.60114(9) 0.0442(3) Uani 1 1 d . . . . .
H14 H 0.771736 0.833947 0.545145 0.053 Uiso 1 1 calc R U . . .
C15 C 0.75506(15) 0.79757(15) 0.69088(9) 0.0457(3) Uani 1 1 d . . . . .
H15 H 0.822561 0.836616 0.694061 0.055 Uiso 1 1 calc R U . . .
C16 C 0.68685(14) 0.74192(14) 0.77674(8) 0.0429(3) Uani 1 1 d . . . . .
C17 C 0.58679(15) 0.68426(15) 0.76858(9) 0.0456(3) Uani 1 1 d . . . . .
H17 H 0.539458 0.646580 0.824634 0.055 Uiso 1 1 calc R U . . .
C18 C 0.55613(15) 0.68172(15) 0.67904(9) 0.0457(3) Uani 1 1 d . . . . .
H18 H 0.489340 0.641830 0.675839 0.055 Uiso 1 1 calc R U . . .
C19 C 0.72070(16) 0.73744(16) 0.87380(9) 0.0483(3) Uani 1 1 d . . . . .
C20 C 0.71685(19) 0.87077(18) 0.91379(10) 0.0563(3) Uani 1 1 d . . . . .
C21 C 0.6746(3) 1.1259(2) 0.88871(13) 0.0798(5) Uani 1 1 d . . . . .
H21A H 0.775129 1.100748 0.902251 0.096 Uiso 1 1 calc R U . . .
H21B H 0.589194 1.166785 0.949328 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6444(4) 1.2391(3) 0.81031(19) 0.1151(9) Uani 1 1 d . . . . .
H22A H 0.637907 1.330945 0.831350 0.173 Uiso 1 1 calc R U . . .
H22B H 0.545155 1.262562 0.797180 0.173 Uiso 1 1 calc R U . . .
H22C H 0.730320 1.198021 0.750993 0.173 Uiso 1 1 calc R U . . .
C23 C 0.80261(17) 0.45817(17) 1.06272(9) 0.0526(3) Uani 1 1 d . . . . .
C24 C 0.79610(19) 0.33792(18) 1.02710(10) 0.0586(3) Uani 1 1 d . . . . .
H24 H 0.771807 0.345661 0.966895 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8260(2) 0.2061(2) 1.08183(12) 0.0661(4) Uani 1 1 d . . . . .
H25 H 0.822578 0.124910 1.057757 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8609(2) 0.1937(2) 1.17150(12) 0.0667(4) Uani 1 1 d . . . . .
H26 H 0.881566 0.104461 1.207608 0.080 Uiso 1 1 calc R U . . .
C27 C 0.8648(2) 0.3140(2) 1.20703(12) 0.0708(4) Uani 1 1 d . . . . .
H27 H 0.886421 0.306706 1.268102 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8372(2) 0.4455(2) 1.15342(12) 0.0669(4) Uani 1 1 d . . . . .
H28 H 0.841664 0.525841 1.177837 0.080 Uiso 1 1 calc R U . . .
C2 C 0.63322(18) 0.83970(16) 0.33689(10) 0.0528(3) Uani 1 1 d . . . . .
H2 H 0.523102 0.901722 0.348495 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7345(3) 0.8462(2) 0.24684(11) 0.0725(5) Uani 1 1 d . . . . .
H3 H 0.691893 0.911816 0.198311 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8962(3) 0.7569(3) 0.22894(13) 0.0858(6) Uani 1 1 d . . . . .
H4 H 0.964059 0.763587 0.169133 0.103 Uiso 1 1 calc R U . . .
C5 C 0.9586(2) 0.6564(3) 0.30001(15) 0.0840(6) Uani 1 1 d . . . . .
H5 H 1.068870 0.594398 0.287322 0.101 Uiso 1 1 calc R U . . .
C6 C 0.85849(17) 0.64671(19) 0.39062(12) 0.0618(4) Uani 1 1 d . . . . .
H6 H 0.901317 0.577266 0.437622 0.074 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
O32 C20 1.3279(17) . ?
O32 C21 1.4511(19) . ?
O33 C20 1.2124(16) . ?
N29 C1 1.4208(15) . ?
N29 C7 1.4239(15) . ?
N29 C13 1.4140(14) . ?
N30 N31 1.3325(14) . ?
N30 C19 1.3070(17) . ?
N31 H31 0.8600 . ?
N31 C23 1.3973(18) . ?
C1 C2 1.3874(18) . ?
C1 C6 1.3880(19) . ?
C7 C8 1.3855(18) . ?
C7 C12 1.3857(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.3858(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.3970(16) . ?
C13 C18 1.3937(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3830(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3952(16) . ?
C16 C17 1.3924(17) . ?
C16 C19 1.4875(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.3835(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.480(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.464(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.385(2) . ?
C23 C28 1.3902(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(2) . ?
C28 H28 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(2) . ?
C6 H6 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
C20 O32 C21 116.44(12) . . ?
C1 N29 C7 118.58(9) . . ?
C13 N29 C1 121.55(10) . . ?
C13 N29 C7 119.39(10) . . ?
C19 N30 N31 120.97(12) . . ?
N30 N31 H31 119.9 . . ?
N30 N31 C23 120.17(12) . . ?
C23 N31 H31 119.9 . . ?
C2 C1 N29 119.99(11) . . ?
C2 C1 C6 119.02(12) . . ?
C6 C1 N29 120.99(12) . . ?
C8 C7 N29 119.70(12) . . ?
C8 C7 C12 119.54(12) . . ?
C12 C7 N29 120.76(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.00(14) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.36(15) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.98(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.41(15) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.71(14) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 N29 121.38(10) . . ?
C18 C13 N29 120.74(10) . . ?
C18 C13 C14 117.87(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.82(11) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.52(11) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 123.01(11) . . ?
C17 C16 C15 117.33(10) . . ?
C17 C16 C19 119.63(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.54(11) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.92(11) . . ?
C17 C18 H18 119.5 . . ?
N30 C19 C16 115.39(11) . . ?
N30 C19 C20 122.70(11) . . ?
C20 C19 C16 121.83(11) . . ?
O32 C20 C19 113.13(11) . . ?
O33 C20 O32 122.48(14) . . ?
O33 C20 C19 124.37(13) . . ?
O32 C21 H21A 110.2 . . ?
O32 C21 H21B 110.2 . . ?
O32 C21 C22 107.60(15) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N31 122.87(12) . . ?
C24 C23 C28 119.55(13) . . ?
C28 C23 N31 117.58(13) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.47(13) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.83(16) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.40(14) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.78(14) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.95(15) . . ?
C27 C28 H28 120.0 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.71(15) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.37(17) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.84(17) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.35(16) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N29 C1 C2 C3 178.61(12) . . . . ?
N29 C1 C6 C5 -177.78(13) . . . . ?
N29 C7 C8 C9 178.66(12) . . . . ?
N29 C7 C12 C11 -178.53(11) . . . . ?
N29 C13 C14 C15 178.57(11) . . . . ?
N29 C13 C18 C17 -178.34(12) . . . . ?
N30 N31 C23 C24 -2.3(2) . . . . ?
N30 N31 C23 C28 178.00(14) . . . . ?
N30 C19 C20 O32 -176.94(13) . . . . ?
N30 C19 C20 O33 1.4(2) . . . . ?
N31 N30 C19 C16 -178.90(12) . . . . ?
N31 N30 C19 C20 -2.1(2) . . . . ?
N31 C23 C24 C25 179.54(14) . . . . ?
N31 C23 C28 C27 179.77(16) . . . . ?
C1 N29 C7 C8 53.06(17) . . . . ?
C1 N29 C7 C12 -127.17(13) . . . . ?
C1 N29 C13 C14 24.29(18) . . . . ?
C1 N29 C13 C18 -156.92(12) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 N29 C1 C2 36.71(17) . . . . ?
C7 N29 C1 C6 -142.89(13) . . . . ?
C7 N29 C13 C14 -147.62(12) . . . . ?
C7 N29 C13 C18 31.17(18) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C7 C12 C11 1.24(19) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C12 C7 C8 C9 -1.10(19) . . . . ?
C13 N29 C1 C2 -135.26(13) . . . . ?
C13 N29 C1 C6 45.14(18) . . . . ?
C13 N29 C7 C8 -134.79(13) . . . . ?
C13 N29 C7 C12 44.98(17) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C13 C18 C17 0.49(19) . . . . ?
C14 C15 C16 C17 0.11(19) . . . . ?
C14 C15 C16 C19 178.10(12) . . . . ?
C15 C16 C17 C18 0.13(19) . . . . ?
C15 C16 C19 N30 -136.44(13) . . . . ?
C15 C16 C19 C20 46.77(19) . . . . ?
C16 C17 C18 C13 -0.4(2) . . . . ?
C16 C19 C20 O32 -0.4(2) . . . . ?
C16 C19 C20 O33 177.94(15) . . . . ?
C17 C16 C19 N30 41.50(17) . . . . ?
C17 C16 C19 C20 -135.28(14) . . . . ?
C18 C13 C14 C15 -0.25(19) . . . . ?
C19 N30 N31 C23 -179.67(13) . . . . ?
C19 C16 C17 C18 -177.93(12) . . . . ?
C20 O32 C21 C22 176.61(19) . . . . ?
C21 O32 C20 O33 1.2(2) . . . . ?
C21 O32 C20 C19 179.59(14) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C23 C28 C27 0.1(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C27 C28 C23 0.9(3) . . . . ?
C28 C23 C24 C25 -0.8(2) . . . . ?
C2 C1 C6 C5 2.6(2) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpe_ph_m_a
_database_code_depnum_ccdc_archive 'CCDC 2223714'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Applied Chemistry, Karunya Deemed University
India
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N2 O2'
_chemical_formula_sum            'C36 H30 N2 O2'
_chemical_formula_weight         522.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2561(5)
_cell_length_b                   12.7971(7)
_cell_length_c                   13.9549(10)
_cell_angle_alpha                73.7090(10)
_cell_angle_beta                 70.63
_cell_angle_gamma                68.80
_cell_volume                     1429.44(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1652 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.8076.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.621
_diffrn_reflns_Laue_measured_fraction_max 0.692
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14688
_diffrn_reflns_point_group_measured_fraction_full 0.621
_diffrn_reflns_point_group_measured_fraction_max 0.692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.621
_diffrn_measured_fraction_theta_max 0.692
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2583
_reflns_number_total             4950
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H10 of C10, H22 of C22, H16 of C16, H17 of C17, H18 of
  C18, H23 of C23, H24 of C24, H12 of C12, H25 of C25, H26 of C26, H19 of C19,
  H11 of C11, H20 of C20, H13 of C13, H32 of C32, H33 of C33, H6 of C6, H9 of
  C9, H35 of C35, H36 of C36, H2 of C2, H34 of C34, H3 of C3, H5 of C5
 At 1.5 times of:
  All C(H,H,H) groups, H38 of C22
2. Rigid body (RIGU) restrains
 C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N37, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O39 O 1.2462(2) 0.34877(18) 0.45016(17) 0.0703(6) Uani 1 1 d . . . . .
O40 O 1.0764(2) 0.25102(17) 0.47260(15) 0.0653(5) Uani 1 1 d . . . . .
N37 N 1.0549(3) 0.42723(19) 0.64013(18) 0.0570(6) Uani 1 1 d . . . . .
N38 N 1.1751(3) 0.4705(2) 0.5913(2) 0.0610(6) Uani 1 1 d . . . . .
C1 C 0.8843(3) 0.3173(2) 0.65840(17) 0.0432(5) Uani 1 1 d . . . . .
C10 C 0.4171(4) -0.0458(3) 0.7569(3) 0.0740(9) Uani 1 1 d . . . . .
H10 H 0.416013 -0.119926 0.788945 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4009(4) -0.0065(3) 0.6580(3) 0.0755(9) Uani 1 1 d . . . . .
H11 H 0.384227 -0.052286 0.623850 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4093(4) 0.1012(3) 0.6097(2) 0.0703(8) Uani 1 1 d . . . . .
H12 H 0.401394 0.127817 0.541902 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4297(4) 0.1704(2) 0.6618(2) 0.0580(7) Uani 1 1 d . . . . .
H13 H 0.436049 0.243056 0.628250 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3550(3) 0.2375(2) 0.90703(17) 0.0437(5) Uani 1 1 d . . . . .
C15 C 0.2056(3) 0.2023(2) 0.94944(18) 0.0463(5) Uani 1 1 d . . . . .
C16 C 0.1717(4) 0.1413(3) 1.0492(2) 0.0596(7) Uani 1 1 d . . . . .
H16 H 0.241356 0.124607 1.090255 0.072 Uiso 1 1 calc R U . . .
C17 C 0.0367(4) 0.1052(3) 1.0887(2) 0.0697(8) Uani 1 1 d . . . . .
H17 H 0.017096 0.062900 1.155169 0.084 Uiso 1 1 calc R U . . .
C18 C -0.0694(3) 0.1317(3) 1.0294(2) 0.0676(8) Uani 1 1 d . . . . .
H18 H -0.159843 0.106501 1.055410 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0408(3) 0.1951(3) 0.9327(2) 0.0667(8) Uani 1 1 d . . . . .
H19 H -0.113973 0.214877 0.893542 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0952(3) 0.2305(2) 0.8918(2) 0.0573(6) Uani 1 1 d . . . . .
H20 H 0.113183 0.273358 0.825462 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3764(3) 0.3026(2) 0.97264(18) 0.0482(5) Uani 1 1 d . . . . .
C22 C 0.2507(4) 0.3933(3) 1.0099(3) 0.0724(8) Uani 1 1 d . . . . .
H22 H 0.154115 0.415128 0.992201 0.087 Uiso 1 1 calc R U . . .
H38 H 1.258(6) 0.449(3) 0.520(3) 0.109 Uiso 1 1 d . U . . .
C23 C 0.2688(5) 0.4511(3) 1.0732(3) 0.0949(12) Uani 1 1 d . . . . .
H23 H 0.184761 0.512387 1.097218 0.114 Uiso 1 1 calc R U . . .
C24 C 0.4115(5) 0.4182(3) 1.1010(3) 0.0844(10) Uani 1 1 d . . . . .
H24 H 0.422831 0.456246 1.144691 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5339(5) 0.3307(3) 1.0643(2) 0.0734(9) Uani 1 1 d . . . . .
H25 H 0.630203 0.309246 1.082196 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5181(4) 0.2725(2) 1.0004(2) 0.0574(6) Uani 1 1 d . . . . .
H26 H 0.603755 0.212319 0.975871 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0283(3) 0.3559(2) 0.59952(18) 0.0477(5) Uani 1 1 d . . . . .
C28 C 1.1277(3) 0.3194(2) 0.5012(2) 0.0526(6) Uani 1 1 d . . . . .
C29 C 1.1702(5) 0.2129(3) 0.3756(3) 0.0847(10) Uani 1 1 d . . . . .
H29A H 1.283293 0.183855 0.373682 0.102 Uiso 1 1 calc R U . . .
H29B H 1.155153 0.275481 0.317860 0.102 Uiso 1 1 calc R U . . .
C30 C 1.1121(8) 0.1215(5) 0.3700(4) 0.134(2) Uani 1 1 d . . . . .
H30A H 1.156133 0.103372 0.301834 0.201 Uiso 1 1 calc R U . . .
H30B H 0.997161 0.147001 0.384878 0.201 Uiso 1 1 calc R U . . .
H30C H 1.145376 0.054778 0.419532 0.201 Uiso 1 1 calc R U . . .
C31 C 1.2085(3) 0.5413(2) 0.6369(2) 0.0576(7) Uani 1 1 d . . . . .
C32 C 1.1399(4) 0.5536(3) 0.7395(3) 0.0740(8) Uani 1 1 d . . . . .
H32 H 1.067103 0.514651 0.781898 0.089 Uiso 1 1 calc R U . . .
C33 C 1.1810(5) 0.6241(3) 0.7778(3) 0.0837(10) Uani 1 1 d . . . . .
H33 H 1.135071 0.632981 0.846371 0.100 Uiso 1 1 calc R U . . .
C34 C 1.2878(5) 0.6807(3) 0.7168(3) 0.0858(11) Uani 1 1 d . . . . .
H34 H 1.314224 0.728406 0.743319 0.103 Uiso 1 1 calc R U . . .
C35 C 1.3560(5) 0.6676(4) 0.6167(3) 0.0896(10) Uani 1 1 d . . . . .
H35 H 1.430690 0.705368 0.575461 0.108 Uiso 1 1 calc R U . . .
C36 C 1.3161(4) 0.5995(3) 0.5762(3) 0.0737(8) Uani 1 1 d . . . . .
H36 H 1.361987 0.592420 0.507177 0.088 Uiso 1 1 calc R U . . .
C2 C 0.7381(3) 0.3960(2) 0.69460(18) 0.0467(5) Uani 1 1 d . . . . .
H2 H 0.732113 0.472450 0.683083 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6026(3) 0.3628(2) 0.74694(18) 0.0459(5) Uani 1 1 d . . . . .
H3 H 0.506592 0.417277 0.769621 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6064(3) 0.24898(19) 0.76664(17) 0.0432(5) Uani 1 1 d . . . . .
C5 C 0.7528(3) 0.1702(2) 0.7319(2) 0.0520(6) Uani 1 1 d . . . . .
H5 H 0.759072 0.093518 0.744623 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8891(3) 0.2033(2) 0.6791(2) 0.0516(6) Uani 1 1 d . . . . .
H6 H 0.985369 0.148768 0.656972 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4609(3) 0.20951(19) 0.81815(16) 0.0427(5) Uani 1 1 d . . . . .
C8 C 0.4407(3) 0.1327(2) 0.76296(17) 0.0454(5) Uani 1 1 d . . . . .
C9 C 0.4351(4) 0.0231(2) 0.8093(2) 0.0595(7) Uani 1 1 d . . . . .
H9 H 0.443644 -0.004379 0.877006 0.071 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
O39 C28 1.217(3) . ?
O40 C28 1.332(3) . ?
O40 C29 1.452(4) . ?
N37 N38 1.319(3) . ?
N37 C27 1.327(3) . ?
N38 H38 1.07(5) . ?
N38 C31 1.406(3) . ?
C1 C27 1.489(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C10 C9 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C8 1.384(3) . ?
C14 C15 1.491(3) . ?
C14 C21 1.497(3) . ?
C14 C7 1.348(3) . ?
C15 C16 1.387(4) . ?
C15 C20 1.391(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 C26 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.469(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.483(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.390(4) . ?
C31 C36 1.373(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(5) . ?
C36 H36 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(3) . ?
C4 C5 1.393(3) . ?
C4 C7 1.494(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.499(3) . ?
C8 C9 1.381(4) . ?
C9 H9 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
C28 O40 C29 116.1(3) . . ?
N38 N37 C27 120.1(2) . . ?
N37 N38 H38 124(2) . . ?
N37 N38 C31 120.1(2) . . ?
C31 N38 H38 116(2) . . ?
C2 C1 C27 120.3(2) . . ?
C6 C1 C27 122.1(2) . . ?
C6 C1 C2 117.6(2) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C21 114.2(2) . . ?
C7 C14 C15 121.5(2) . . ?
C7 C14 C21 124.2(2) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 C20 118.0(2) . . ?
C20 C15 C14 121.7(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C14 120.2(2) . . ?
C26 C21 C14 121.4(2) . . ?
C26 C21 C22 118.4(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N37 C27 C1 115.4(2) . . ?
N37 C27 C28 123.6(2) . . ?
C28 C27 C1 120.9(2) . . ?
O39 C28 O40 122.7(3) . . ?
O39 C28 C27 123.4(3) . . ?
O40 C28 C27 113.9(2) . . ?
O40 C29 H29A 110.4 . . ?
O40 C29 H29B 110.4 . . ?
O40 C29 C30 106.5(4) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N38 123.2(3) . . ?
C36 C31 N38 117.6(3) . . ?
C36 C31 C32 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 123.3(2) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C7 119.2(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C14 C7 C4 124.6(2) . . ?
C14 C7 C8 121.1(2) . . ?
C4 C7 C8 114.20(18) . . ?
C13 C8 C7 119.9(2) . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 122.1(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?

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
N37 N38 C31 C32 11.8(4) . . . . ?
N37 N38 C31 C36 -169.1(3) . . . . ?
N37 C27 C28 O39 2.4(4) . . . . ?
N37 C27 C28 O40 -177.5(2) . . . . ?
N38 N37 C27 C1 -176.8(2) . . . . ?
N38 N37 C27 C28 0.8(3) . . . . ?
N38 C31 C32 C33 179.3(3) . . . . ?
N38 C31 C36 C35 -178.5(3) . . . . ?
C1 C27 C28 O39 179.8(2) . . . . ?
C1 C27 C28 O40 -0.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C10 C9 C8 -1.4(5) . . . . ?
C11 C12 C13 C8 -0.4(5) . . . . ?
C12 C13 C8 C7 -179.3(2) . . . . ?
C12 C13 C8 C9 1.7(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C14 C15 C20 C19 179.0(3) . . . . ?
C14 C21 C22 C23 177.9(3) . . . . ?
C14 C21 C26 C25 -177.5(2) . . . . ?
C14 C7 C8 C13 122.3(3) . . . . ?
C14 C7 C8 C9 -58.8(3) . . . . ?
C15 C14 C21 C22 -48.1(3) . . . . ?
C15 C14 C21 C26 129.7(2) . . . . ?
C15 C14 C7 C4 175.1(2) . . . . ?
C15 C14 C7 C8 -5.6(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C16 C15 C20 C19 -2.0(4) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C20 C15 C16 C17 2.9(4) . . . . ?
C21 C14 C15 C16 -53.8(3) . . . . ?
C21 C14 C15 C20 125.1(3) . . . . ?
C21 C14 C7 C4 -6.4(3) . . . . ?
C21 C14 C7 C8 172.9(2) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C27 N37 N38 C31 -176.7(2) . . . . ?
C27 C1 C2 C3 178.4(2) . . . . ?
C27 C1 C6 C5 -178.6(2) . . . . ?
C28 O40 C29 C30 168.9(3) . . . . ?
C29 O40 C28 O39 -0.2(4) . . . . ?
C29 O40 C28 C27 179.7(2) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 -1.3(6) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C2 C1 C27 N37 46.6(3) . . . . ?
C2 C1 C27 C28 -131.1(2) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C7 -176.64(19) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C7 C14 -49.8(3) . . . . ?
C3 C4 C7 C8 130.8(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C7 C8 C13 -58.4(3) . . . . ?
C4 C7 C8 C9 120.5(3) . . . . ?
C5 C4 C7 C14 133.1(3) . . . . ?
C5 C4 C7 C8 -46.2(3) . . . . ?
C6 C1 C27 N37 -133.7(2) . . . . ?
C6 C1 C27 C28 48.6(3) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C7 C14 C15 C16 124.8(3) . . . . ?
C7 C14 C15 C20 -56.3(3) . . . . ?
C7 C14 C21 C22 133.3(3) . . . . ?
C7 C14 C21 C26 -48.9(4) . . . . ?
C7 C4 C5 C6 176.6(2) . . . . ?
C7 C8 C9 C10 -179.7(3) . . . . ?
C9 C10 C11 C12 2.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_py_ph_m_a
_database_code_depnum_ccdc_archive 'CCDC 2223715'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Applied Chemistry, Karunya Deemed University
India
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19.8 N2 O2'
_chemical_formula_sum            'C30 H19.80 N2 O2'
_chemical_formula_weight         440.28
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
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                   40.059(3)
_cell_length_b                   12.3227(6)
_cell_length_c                   9.5736(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4725.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.7325.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            62008
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2973
_reflns_number_total             5896
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²+1.6267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5) C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C27(H27), C21(H21), C12(H12), C23(H23), C11(H11), C16(H16), C29(H29),
 C22(H22), C18(H18), C17(H17), C28(H28), C6(H6), C2(H2), C5(H5), C3(H3), C4(H4)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.64834(5) 0.54056(17) 0.4389(2) 0.0626(6) Uani 1 1 d . . . . .
O2 O 0.64784(5) 0.42208(19) 0.1004(3) 0.0917(7) Uani 1 1 d . . . . .
N1 N 0.68015(5) 0.5343(2) 0.4800(3) 0.0734(7) Uani 1 1 d . . . . .
H1 H 0.694836 0.505367 0.426051 0.088 Uiso 1 1 calc R U . . .
C25 C 0.48270(6) 0.59729(16) 0.1206(2) 0.0449(5) Uani 1 1 d . . . . .
C14 C 0.55372(6) 0.59144(16) 0.1666(2) 0.0448(5) Uani 1 1 d . . . . .
C13 C 0.53231(6) 0.52496(17) 0.2500(2) 0.0454(5) Uani 1 1 d . . . . .
C19 C 0.54031(6) 0.66312(17) 0.0638(2) 0.0472(5) Uani 1 1 d . . . . .
C20 C 0.50407(6) 0.66480(16) 0.0394(2) 0.0470(5) Uani 1 1 d . . . . .
C26 C 0.49602(6) 0.52817(17) 0.2263(2) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.58887(6) 0.58660(18) 0.1870(3) 0.0495(6) Uani 1 1 d . . . . .
C24 C 0.44789(6) 0.59807(18) 0.0955(2) 0.0515(6) Uani 1 1 d . . . . .
O1 O 0.69240(6) 0.4581(2) 0.2292(3) 0.1119(9) Uani 1 1 d . . . . .
C10 C 0.60247(6) 0.5151(2) 0.2891(3) 0.0543(6) Uani 1 1 d . . . . .
C27 C 0.47396(6) 0.4647(2) 0.3023(3) 0.0569(6) Uani 1 1 d . . . . .
H27 H 0.482259 0.419731 0.372164 0.068 Uiso 1 1 calc R U . . .
C21 C 0.48986(7) 0.72873(19) -0.0634(3) 0.0576(6) Uani 1 1 d . . . . .
H21 H 0.503631 0.772607 -0.117471 0.069 Uiso 1 1 calc R U . . .
C12 C 0.54654(6) 0.4596(2) 0.3492(3) 0.0579(6) Uani 1 1 d . . . . .
H12 H 0.532768 0.417410 0.405525 0.069 Uiso 1 1 calc R U . . .
C7 C 0.63892(6) 0.5077(2) 0.3166(3) 0.0600(7) Uani 1 1 d . . . . .
C23 C 0.43495(7) 0.6657(2) -0.0113(3) 0.0594(7) Uani 1 1 d . . . . .
H23 H 0.412119 0.666499 -0.028938 0.071 Uiso 1 1 calc R U . . .
C11 C 0.58107(6) 0.4542(2) 0.3687(3) 0.0607(7) Uani 1 1 d . . . . .
H11 H 0.589699 0.408343 0.436862 0.073 Uiso 1 1 calc R U . . .
C16 C 0.60949(6) 0.6562(2) 0.1080(3) 0.0622(7) Uani 1 1 d . . . . .
H16 H 0.632488 0.654406 0.121121 0.075 Uiso 1 1 calc R U . . .
C29 C 0.42695(7) 0.5312(2) 0.1754(3) 0.0613(7) Uani 1 1 d . . . . .
H29 H 0.404078 0.531159 0.158770 0.074 Uiso 1 1 calc R U . . .
C22 C 0.45571(7) 0.7296(2) -0.0884(3) 0.0629(7) Uani 1 1 d . . . . .
H22 H 0.446994 0.773899 -0.158093 0.075 Uiso 1 1 calc R U . . .
C18 C 0.56193(6) 0.72880(19) -0.0099(3) 0.0596(7) Uani 1 1 d . . . . .
H18 H 0.553377 0.776199 -0.076532 0.071 Uiso 1 1 calc R U . . .
C17 C 0.59618(7) 0.7258(2) 0.0129(3) 0.0673(7) Uani 1 1 d . . . . .
H17 H 0.610124 0.771852 -0.037294 0.081 Uiso 1 1 calc R U . . .
C28 C 0.43992(7) 0.4663(2) 0.2772(3) 0.0654(7) Uani 1 1 d . . . . .
H28 H 0.425801 0.422693 0.330087 0.078 Uiso 1 1 calc R U . . .
C1 C 0.68960(7) 0.5747(2) 0.6108(3) 0.0685(7) Uani 1 1 d . . . . .
C8 C 0.66239(8) 0.4616(3) 0.2133(4) 0.0758(8) Uani 1 1 d . . . . .
C6 C 0.66725(7) 0.6234(3) 0.7008(3) 0.0810(9) Uani 1 1 d . . . . .
H6 H 0.644758 0.627549 0.677427 0.097 Uiso 1 1 calc R U . . .
C2 C 0.72275(8) 0.5676(3) 0.6477(4) 0.0959(11) Uani 1 1 d . . . . .
H2 H 0.738057 0.534121 0.588674 0.115 Uiso 1 1 calc R U . . .
C5 C 0.67845(9) 0.6659(3) 0.8258(4) 0.0975(11) Uani 1 1 d . . . . .
H5 H 0.663380 0.700138 0.885129 0.117 Uiso 1 1 calc R U . . .
C3 C 0.73292(9) 0.6110(4) 0.7741(4) 0.1200(16) Uani 1 1 d . . . . .
H3 H 0.755353 0.607470 0.798608 0.144 Uiso 1 1 calc R U . . .
C4 C 0.71091(9) 0.6588(4) 0.8635(4) 0.1122(13) Uani 1 1 d . . . . .
H4 H 0.718085 0.686013 0.949017 0.135 Uiso 1 1 calc R U . . .
C9 C 0.66971(11) 0.3779(4) -0.0099(5) 0.1247(16) Uani 1 1 d . . . . .
H9A H 0.659763 0.389219 -0.101115 0.150 Uiso 0.5 1 calc R U P A 1
H9B H 0.691278 0.413670 -0.007886 0.150 Uiso 0.5 1 calc R U P A 1
C30 C 0.6735(3) 0.2613(11) 0.0183(15) 0.176(5) Uani 0.6 1 d . . P B 1
H30A H 0.691299 0.250424 0.084024 0.263 Uiso 0.6 1 calc R U P B 1
H30B H 0.678634 0.224033 -0.067144 0.263 Uiso 0.6 1 calc R U P B 1
H30C H 0.653093 0.233217 0.056354 0.263 Uiso 0.6 1 calc R U P B 1
C31 C 0.6582(4) 0.2872(19) -0.069(3) 0.199(12) Uani 0.4 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.336(3) . ?
N2 C7 1.296(3) . ?
O2 C8 1.321(4) . ?
O2 C9 1.476(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.400(4) . ?
C25 C20 1.424(3) . ?
C25 C26 1.427(3) . ?
C25 C24 1.415(3) . ?
C14 C13 1.430(3) . ?
C14 C19 1.427(3) . ?
C14 C15 1.423(3) . ?
C13 C26 1.472(3) . ?
C13 C12 1.370(3) . ?
C19 C20 1.471(3) . ?
C19 C18 1.380(3) . ?
C20 C21 1.383(3) . ?
C26 C27 1.386(3) . ?
C15 C10 1.424(3) . ?
C15 C16 1.410(3) . ?
C24 C23 1.418(3) . ?
C24 C29 1.402(3) . ?
O1 C8 1.213(3) . ?
C10 C7 1.487(3) . ?
C10 C11 1.371(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(3) . ?
C7 C8 1.478(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.362(4) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.360(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.364(4) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.390(4) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C1 C6 1.380(4) . ?
C1 C2 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.352(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(5) . ?
C4 H4 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C30 1.471(14) . ?
C9 C31 1.334(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N2 N1 121.7(2) . . ?
C8 O2 C9 117.3(3) . . ?
N2 N1 H1 120.0 . . ?
N2 N1 C1 120.0(2) . . ?
C1 N1 H1 120.0 . . ?
C20 C25 C26 120.7(2) . . ?
C24 C25 C20 119.7(2) . . ?
C24 C25 C26 119.5(2) . . ?
C19 C14 C13 120.9(2) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 C19 119.5(2) . . ?
C14 C13 C26 119.4(2) . . ?
C12 C13 C14 118.3(2) . . ?
C12 C13 C26 122.3(2) . . ?
C14 C19 C20 119.3(2) . . ?
C18 C19 C14 118.7(2) . . ?
C18 C19 C20 122.0(2) . . ?
C25 C20 C19 119.9(2) . . ?
C21 C20 C25 118.3(2) . . ?
C21 C20 C19 121.8(2) . . ?
C25 C26 C13 119.7(2) . . ?
C27 C26 C25 118.1(2) . . ?
C27 C26 C13 122.3(2) . . ?
C14 C15 C10 119.9(2) . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 C10 121.3(2) . . ?
C25 C24 C23 119.1(2) . . ?
C29 C24 C25 119.6(2) . . ?
C29 C24 C23 121.3(2) . . ?
C15 C10 C7 122.4(2) . . ?
C11 C10 C15 118.8(2) . . ?
C11 C10 C7 118.8(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(2) . . ?
C22 C21 H21 118.9 . . ?
C13 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
N2 C7 C10 115.3(2) . . ?
N2 C7 C8 122.7(3) . . ?
C8 C7 C10 122.0(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C6 C1 N1 122.5(3) . . ?
C2 C1 N1 117.9(3) . . ?
C2 C1 C6 119.6(3) . . ?
O2 C8 C7 114.1(3) . . ?
O1 C8 O2 121.8(3) . . ?
O1 C8 C7 124.1(3) . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C30 C9 O2 106.9(7) . . ?
C30 C9 H9A 110.3 . . ?
C30 C9 H9B 110.3 . . ?
C31 C9 O2 114.0(9) . . ?
C9 C30 H30A 109.5 . . ?
C9 C30 H30B 109.5 . . ?
C9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 C6 -1.0(4) . . . . ?
N2 N1 C1 C2 -179.2(3) . . . . ?
N2 C7 C8 O2 173.2(3) . . . . ?
N2 C7 C8 O1 -5.9(5) . . . . ?
N1 N2 C7 C10 177.1(2) . . . . ?
N1 N2 C7 C8 -0.3(4) . . . . ?
N1 C1 C6 C5 -177.1(3) . . . . ?
N1 C1 C2 C3 177.4(4) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C25 C24 C29 C28 0.4(4) . . . . ?
C14 C13 C26 C25 0.1(3) . . . . ?
C14 C13 C26 C27 179.1(2) . . . . ?
C14 C13 C12 C11 -1.6(4) . . . . ?
C14 C19 C20 C25 1.6(3) . . . . ?
C14 C19 C20 C21 -176.9(2) . . . . ?
C14 C19 C18 C17 0.6(4) . . . . ?
C14 C15 C10 C7 -179.1(2) . . . . ?
C14 C15 C10 C11 -1.7(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C13 C14 C19 C20 -2.7(3) . . . . ?
C13 C14 C19 C18 177.4(2) . . . . ?
C13 C14 C15 C10 0.6(3) . . . . ?
C13 C14 C15 C16 -177.3(2) . . . . ?
C13 C26 C27 C28 -178.4(2) . . . . ?
C13 C12 C11 C10 0.4(4) . . . . ?
C19 C14 C13 C26 1.9(3) . . . . ?
C19 C14 C13 C12 -178.5(2) . . . . ?
C19 C14 C15 C10 -179.8(2) . . . . ?
C19 C14 C15 C16 2.3(3) . . . . ?
C19 C20 C21 C22 179.0(2) . . . . ?
C19 C18 C17 C16 1.0(4) . . . . ?
C20 C25 C26 C13 -1.2(3) . . . . ?
C20 C25 C26 C27 179.7(2) . . . . ?
C20 C25 C24 C23 0.6(3) . . . . ?
C20 C25 C24 C29 179.8(2) . . . . ?
C20 C19 C18 C17 -179.3(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C26 C25 C20 C19 0.4(3) . . . . ?
C26 C25 C20 C21 178.9(2) . . . . ?
C26 C25 C24 C23 -179.0(2) . . . . ?
C26 C25 C24 C29 0.2(3) . . . . ?
C26 C13 C12 C11 178.0(2) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C15 C14 C13 C26 -178.51(19) . . . . ?
C15 C14 C13 C12 1.1(3) . . . . ?
C15 C14 C19 C20 177.67(19) . . . . ?
C15 C14 C19 C18 -2.2(3) . . . . ?
C15 C10 C7 N2 114.0(3) . . . . ?
C15 C10 C7 C8 -68.6(3) . . . . ?
C15 C10 C11 C12 1.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C24 C25 C20 C19 -179.19(19) . . . . ?
C24 C25 C20 C21 -0.7(3) . . . . ?
C24 C25 C26 C13 178.34(19) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C23 C22 C21 0.2(4) . . . . ?
C24 C29 C28 C27 -0.6(4) . . . . ?
C10 C15 C16 C17 -178.6(2) . . . . ?
C10 C7 C8 O2 -4.1(4) . . . . ?
C10 C7 C8 O1 176.8(3) . . . . ?
C12 C13 C26 C25 -179.5(2) . . . . ?
C12 C13 C26 C27 -0.4(3) . . . . ?
C7 N2 N1 C1 177.4(3) . . . . ?
C7 C10 C11 C12 178.7(2) . . . . ?
C23 C24 C29 C28 179.6(2) . . . . ?
C11 C10 C7 N2 -63.4(3) . . . . ?
C11 C10 C7 C8 114.1(3) . . . . ?
C16 C15 C10 C7 -1.3(4) . . . . ?
C16 C15 C10 C11 176.1(2) . . . . ?
C29 C24 C23 C22 -179.6(2) . . . . ?
C18 C19 C20 C25 -178.5(2) . . . . ?
C18 C19 C20 C21 3.0(3) . . . . ?
C1 C6 C5 C4 -1.5(6) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C8 O2 C9 C30 92.1(7) . . . . ?
C8 O2 C9 C31 139.9(13) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C6 C5 C4 C3 1.7(7) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C9 O2 C8 O1 -2.9(5) . . . . ?
C9 O2 C8 C7 178.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
