# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_1_st_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2525543'
loop_
_audit_author_name
_audit_author_address
'Srinivas Basavoju'
;National Institute of Technology Warangal
India
;
_audit_update_record             
;
2026-01-24 deposited with the CCDC.	2026-04-20 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N5 O3'
_chemical_formula_sum            'C31 H28 N5 O3'
_chemical_formula_weight         518.58
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6361(12)
_cell_length_b                   16.2505(11)
_cell_length_c                   10.9406(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.354(3)
_cell_angle_gamma                90
_cell_volume                     2638.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.445
_cell_measurement_theta_min      2.328
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1178 before and 0.1003 after correction. The Ratio of minimum to maximum transmission is 0.8890. 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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            147944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2981
_reflns_number_total             4784
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.131
_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)+(0.0976P)²+1.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.2101
_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.a Ternary CH refined with riding coordinates:
 N3(H3), C7(H7), C28(H28), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.7547(2) 0.20469(16) 0.8216(3) 0.1036(10) Uani 1 1 d . . . . .
N1 N 0.81801(16) 0.62621(15) 0.5838(3) 0.0601(7) Uani 1 1 d . . . . .
N2 N 0.54711(18) 0.39742(17) 0.4719(2) 0.0689(7) Uani 1 1 d . . . . .
N3 N 0.90764(15) 0.40613(14) 0.8519(2) 0.0511(6) Uani 1 1 d . . . . .
H3 H 0.954114 0.439899 0.833711 0.061 Uiso 1 1 calc R . . . .
N4 N 0.85744(16) 0.45436(14) 0.5747(2) 0.0555(6) Uani 1 1 d . . . . .
C1 C 0.8869(2) 0.6163(3) 0.2965(4) 0.0787(11) Uani 1 1 d . . . . .
H1 H 0.892960 0.651647 0.232880 0.094 Uiso 1 1 calc R . . . .
C2 C 0.8591(2) 0.6466(2) 0.3929(3) 0.0693(9) Uani 1 1 d . . . . .
H2 H 0.847655 0.702551 0.396071 0.083 Uiso 1 1 calc R . . . .
C3 C 0.84724(18) 0.59383(18) 0.4883(3) 0.0557(7) Uani 1 1 d . . . . .
C4 C 0.80970(17) 0.57238(17) 0.6687(3) 0.0498(7) Uani 1 1 d . . . . .
C5 C 0.83002(17) 0.48715(17) 0.6647(3) 0.0482(7) Uani 1 1 d . . . . .
C6 C 0.81935(17) 0.44268(16) 0.7812(2) 0.0469(6) Uani 1 1 d . . . . .
C7 C 0.75492(17) 0.36808(16) 0.7489(3) 0.0479(7) Uani 1 1 d . . . . .
H7 H 0.746489 0.350302 0.829886 0.057 Uiso 1 1 calc R . . . .
C8 C 0.66287(18) 0.37936(17) 0.6542(3) 0.0501(7) Uani 1 1 d . . . . .
C9 C 0.58065(19) 0.37395(18) 0.6843(3) 0.0536(7) Uani 1 1 d . . . . .
C10 C 0.5612(2) 0.3584(2) 0.7980(3) 0.0636(8) Uani 1 1 d . . . . .
H10 H 0.607341 0.351028 0.875185 0.076 Uiso 1 1 calc R . . . .
C11 C 0.4724(2) 0.3540(2) 0.7941(4) 0.0773(10) Uani 1 1 d . . . . .
O12 O 0.44418(18) 0.3377(2) 0.8979(3) 0.1084(10) Uani 1 1 d . . . . .
C13 C 0.5112(3) 0.3282(3) 1.0183(4) 0.1109(16) Uani 1 1 d . . . . .
H13A H 0.553595 0.287102 1.011595 0.166 Uiso 1 1 calc GR . . . .
H13B H 0.483675 0.311369 1.081308 0.166 Uiso 1 1 calc GR . . . .
H13C H 0.541855 0.379570 1.043917 0.166 Uiso 1 1 calc GR . . . .
C14 C 0.9068(3) 0.5330(3) 0.2911(3) 0.0800(11) Uani 1 1 d . . . . .
H14 H 0.926851 0.513278 0.225102 0.096 Uiso 1 1 calc R . . . .
C15 C 0.8967(2) 0.4804(2) 0.3830(3) 0.0711(9) Uani 1 1 d . . . . .
H15 H 0.909986 0.424844 0.379105 0.085 Uiso 1 1 calc R . . . .
C16 C 0.86663(19) 0.50895(18) 0.4828(3) 0.0545(7) Uani 1 1 d . . . . .
C17 C 0.78530(18) 0.51215(17) 0.8469(3) 0.0511(7) Uani 1 1 d . . . . .
C18 C 0.7555(2) 0.5092(2) 0.9534(3) 0.0623(8) Uani 1 1 d . . . . .
H18 H 0.758038 0.460375 0.998763 0.075 Uiso 1 1 calc R . . . .
C19 C 0.7218(2) 0.5804(2) 0.9909(3) 0.0745(10) Uani 1 1 d . . . . .
H19 H 0.702866 0.579187 1.063380 0.089 Uiso 1 1 calc R . . . .
C20 C 0.7158(2) 0.6529(2) 0.9233(4) 0.0742(10) Uani 1 1 d . . . . .
H20 H 0.693151 0.699890 0.950726 0.089 Uiso 1 1 calc R . . . .
C21 C 0.7429(2) 0.6562(2) 0.8161(3) 0.0662(9) Uani 1 1 d . . . . .
H21 H 0.737631 0.704703 0.769212 0.079 Uiso 1 1 calc R . . . .
C22 C 0.77861(18) 0.58568(17) 0.7785(3) 0.0527(7) Uani 1 1 d . . . . .
C23 C 0.5098(2) 0.3854(2) 0.5691(3) 0.0633(8) Uani 1 1 d . . . . .
C24 C 0.4204(2) 0.3816(2) 0.5655(4) 0.0805(10) Uani 1 1 d . . . . .
H24 H 0.373855 0.389114 0.488777 0.097 Uiso 1 1 calc R . . . .
C25 C 0.4030(2) 0.3666(3) 0.6778(4) 0.0883(12) Uani 1 1 d . . . . .
H25 H 0.343433 0.364593 0.677447 0.106 Uiso 1 1 calc R . . . .
C26 C 0.4974(3) 0.4068(3) 0.3359(3) 0.0957(13) Uani 1 1 d . . . . .
H26A H 0.469159 0.355581 0.302325 0.144 Uiso 1 1 calc GR . . . .
H26B H 0.538123 0.422609 0.290133 0.144 Uiso 1 1 calc GR . . . .
H26C H 0.452181 0.448532 0.325340 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.6386(2) 0.3930(2) 0.5242(3) 0.0620(8) Uani 1 1 d . . . . .
H27 H 0.678922 0.398499 0.477914 0.074 Uiso 1 1 calc R . . . .
C28 C 0.81276(18) 0.30366(16) 0.7137(3) 0.0511(7) Uani 1 1 d . . . . .
H28 H 0.807639 0.310259 0.622610 0.061 Uiso 1 1 calc R . . . .
C29 C 0.9112(2) 0.32370(18) 0.7966(3) 0.0604(8) Uani 1 1 d . . . . .
H29 H 0.948671 0.326738 0.739916 0.072 Uiso 1 1 calc R . . . .
C30 C 0.9579(3) 0.2692(2) 0.9107(4) 0.0970(13) Uani 1 1 d . . . . .
H30A H 0.914867 0.234014 0.932673 0.116 Uiso 1 1 calc R . . . .
H30B H 1.003148 0.235015 0.891973 0.116 Uiso 1 1 calc R . . . .
C31 C 1.0009(2) 0.3284(2) 1.0184(4) 0.0801(10) Uani 1 1 d . . . . .
H31A H 1.058659 0.347753 1.014403 0.096 Uiso 1 1 calc R . . . .
H31B H 1.009090 0.303461 1.101861 0.096 Uiso 1 1 calc R . . . .
C32 C 0.9324(2) 0.3974(2) 0.9921(3) 0.0679(9) Uani 1 1 d . . . . .
H32A H 0.880713 0.382541 1.018389 0.081 Uiso 1 1 calc R . . . .
H32B H 0.958780 0.447701 1.035644 0.081 Uiso 1 1 calc R . . . .
N33 N 0.78269(18) 0.21854(16) 0.7335(3) 0.0662(7) Uani 1 1 d . . . . .
O34 O 0.7882(3) 0.16628(17) 0.6582(3) 0.1211(12) 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
O1 N33 1.198(4) . ?
N1 C3 1.371(4) . ?
N1 C4 1.311(4) . ?
N2 C23 1.378(4) . ?
N2 C26 1.454(4) . ?
N2 C27 1.364(4) . ?
N3 H3 0.9800 . ?
N3 C6 1.478(3) . ?
N3 C29 1.478(4) . ?
N3 C32 1.465(4) . ?
N4 C5 1.305(3) . ?
N4 C16 1.382(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.354(5) . ?
C1 C14 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(4) . ?
C3 C16 1.418(4) . ?
C4 C5 1.425(4) . ?
C4 C22 1.448(4) . ?
C5 C6 1.519(4) . ?
C6 C7 1.544(4) . ?
C6 C17 1.522(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.496(4) . ?
C7 C28 1.510(4) . ?
C8 C9 1.427(4) . ?
C8 C27 1.369(4) . ?
C9 C10 1.394(4) . ?
C9 C23 1.404(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(4) . ?
C11 O12 1.368(4) . ?
C11 C25 1.403(5) . ?
O12 C13 1.410(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.367(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(4) . ?
C17 C18 1.385(4) . ?
C17 C22 1.396(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C23 C24 1.388(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28 0.9800 . ?
C28 C29 1.555(4) . ?
C28 N33 1.499(4) . ?
C29 H29 0.9800 . ?
C29 C30 1.517(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.506(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.515(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N33 O34 1.206(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C3 114.5(3) . . ?
C23 N2 C26 125.8(3) . . ?
C27 N2 C23 108.1(2) . . ?
C27 N2 C26 125.9(3) . . ?
C6 N3 H3 107.4 . . ?
C29 N3 H3 107.4 . . ?
C29 N3 C6 107.4(2) . . ?
C32 N3 H3 107.4 . . ?
C32 N3 C6 118.8(2) . . ?
C32 N3 C29 108.0(2) . . ?
C5 N4 C16 114.9(2) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C14 121.1(3) . . ?
C14 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
N1 C3 C2 119.0(3) . . ?
N1 C3 C16 122.2(3) . . ?
C2 C3 C16 118.8(3) . . ?
N1 C4 C5 123.7(3) . . ?
N1 C4 C22 128.5(3) . . ?
C5 C4 C22 107.9(2) . . ?
N4 C5 C4 123.3(3) . . ?
N4 C5 C6 126.0(2) . . ?
C4 C5 C6 110.6(2) . . ?
N3 C6 C5 107.4(2) . . ?
N3 C6 C7 103.8(2) . . ?
N3 C6 C17 117.3(2) . . ?
C5 C6 C7 114.7(2) . . ?
C5 C6 C17 101.0(2) . . ?
C17 C6 C7 113.0(2) . . ?
C6 C7 H7 106.7 . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C28 115.5(2) . . ?
C28 C7 C6 101.7(2) . . ?
C28 C7 H7 106.7 . . ?
C9 C8 C7 125.0(2) . . ?
C27 C8 C7 129.1(3) . . ?
C27 C8 C9 105.9(3) . . ?
C10 C9 C8 133.1(3) . . ?
C10 C9 C23 119.5(3) . . ?
C23 C9 C8 107.3(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C25 120.4(3) . . ?
O12 C11 C10 124.7(3) . . ?
O12 C11 C25 114.9(3) . . ?
C11 O12 C13 117.3(3) . . ?
O12 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
O12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14 120.1 . . ?
C15 C14 C1 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
N4 C16 C3 121.4(3) . . ?
N4 C16 C15 119.5(3) . . ?
C15 C16 C3 119.1(3) . . ?
C18 C17 C6 129.2(3) . . ?
C18 C17 C22 119.5(3) . . ?
C22 C17 C6 111.1(2) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C4 109.2(2) . . ?
C21 C22 C4 129.7(3) . . ?
C21 C22 C17 121.0(3) . . ?
N2 C23 C9 107.8(3) . . ?
N2 C23 C24 130.7(3) . . ?
C24 C23 C9 121.5(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 H24 121.0 . . ?
C11 C25 H25 119.1 . . ?
C24 C25 C11 121.7(3) . . ?
C24 C25 H25 119.1 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C8 110.9(3) . . ?
N2 C27 H27 124.6 . . ?
C8 C27 H27 124.6 . . ?
C7 C28 H28 108.6 . . ?
C7 C28 C29 105.6(2) . . ?
C29 C28 H28 108.6 . . ?
N33 C28 C7 111.2(2) . . ?
N33 C28 H28 108.6 . . ?
N33 C28 C29 114.0(2) . . ?
N3 C29 C28 105.7(2) . . ?
N3 C29 H29 108.7 . . ?
N3 C29 C30 105.2(3) . . ?
C28 C29 H29 108.7 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 108.7 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 C29 104.6(3) . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102.1(3) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
N3 C32 C31 102.0(3) . . ?
N3 C32 H32A 111.4 . . ?
N3 C32 H32B 111.4 . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
O1 N33 C28 120.1(3) . . ?
O1 N33 O34 122.7(3) . . ?
O34 N33 C28 117.2(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
N1 C3 C16 N4 -0.4(4) . . . . ?
N1 C3 C16 C15 -179.6(3) . . . . ?
N1 C4 C5 N4 -1.2(4) . . . . ?
N1 C4 C5 C6 176.2(2) . . . . ?
N1 C4 C22 C17 -176.7(3) . . . . ?
N1 C4 C22 C21 5.9(5) . . . . ?
N2 C23 C24 C25 178.3(4) . . . . ?
N3 C6 C7 C8 -167.8(2) . . . . ?
N3 C6 C7 C28 -40.0(3) . . . . ?
N3 C6 C17 C18 -69.8(4) . . . . ?
N3 C6 C17 C22 115.7(3) . . . . ?
N3 C29 C30 C31 -15.3(4) . . . . ?
N4 C5 C6 N3 57.1(3) . . . . ?
N4 C5 C6 C7 -57.7(4) . . . . ?
N4 C5 C6 C17 -179.5(3) . . . . ?
C1 C2 C3 N1 -179.3(3) . . . . ?
C1 C2 C3 C16 1.2(4) . . . . ?
C1 C14 C15 C16 0.0(5) . . . . ?
C2 C1 C14 C15 1.1(5) . . . . ?
C2 C3 C16 N4 179.1(3) . . . . ?
C2 C3 C16 C15 -0.1(4) . . . . ?
C3 N1 C4 C5 0.7(4) . . . . ?
C3 N1 C4 C22 -178.3(3) . . . . ?
C4 N1 C3 C2 -179.5(3) . . . . ?
C4 N1 C3 C16 0.0(4) . . . . ?
C4 C5 C6 N3 -120.2(2) . . . . ?
C4 C5 C6 C7 125.0(2) . . . . ?
C4 C5 C6 C17 3.2(3) . . . . ?
C5 N4 C16 C3 0.0(4) . . . . ?
C5 N4 C16 C15 179.2(3) . . . . ?
C5 C4 C22 C17 4.1(3) . . . . ?
C5 C4 C22 C21 -173.2(3) . . . . ?
C5 C6 C7 C8 -51.0(3) . . . . ?
C5 C6 C7 C28 76.9(3) . . . . ?
C5 C6 C17 C18 173.9(3) . . . . ?
C5 C6 C17 C22 -0.6(3) . . . . ?
C6 N3 C29 C28 -13.8(3) . . . . ?
C6 N3 C29 C30 -141.0(3) . . . . ?
C6 N3 C32 C31 156.3(3) . . . . ?
C6 C7 C8 C9 -113.9(3) . . . . ?
C6 C7 C8 C27 69.1(4) . . . . ?
C6 C7 C28 C29 31.2(3) . . . . ?
C6 C7 C28 N33 155.4(2) . . . . ?
C6 C17 C18 C19 -175.8(3) . . . . ?
C6 C17 C22 C4 -2.1(3) . . . . ?
C6 C17 C22 C21 175.5(2) . . . . ?
C7 C6 C17 C18 50.9(4) . . . . ?
C7 C6 C17 C22 -123.6(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C23 -178.0(3) . . . . ?
C7 C8 C27 N2 178.2(3) . . . . ?
C7 C28 C29 N3 -11.8(3) . . . . ?
C7 C28 C29 C30 106.3(3) . . . . ?
C7 C28 N33 O1 -35.6(4) . . . . ?
C7 C28 N33 O34 144.4(3) . . . . ?
C8 C7 C28 C29 161.1(2) . . . . ?
C8 C7 C28 N33 -74.8(3) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C8 C9 C23 N2 -0.1(3) . . . . ?
C8 C9 C23 C24 178.4(3) . . . . ?
C9 C8 C27 N2 0.7(3) . . . . ?
C9 C10 C11 O12 178.8(3) . . . . ?
C9 C10 C11 C25 -1.1(5) . . . . ?
C9 C23 C24 C25 0.1(5) . . . . ?
C10 C9 C23 N2 -178.4(3) . . . . ?
C10 C9 C23 C24 0.1(5) . . . . ?
C10 C11 O12 C13 2.8(6) . . . . ?
C10 C11 C25 C24 1.4(6) . . . . ?
O12 C11 C25 C24 -178.5(4) . . . . ?
C14 C1 C2 C3 -1.7(5) . . . . ?
C14 C15 C16 N4 -179.7(3) . . . . ?
C14 C15 C16 C3 -0.5(5) . . . . ?
C16 N4 C5 C4 0.7(4) . . . . ?
C16 N4 C5 C6 -176.3(2) . . . . ?
C17 C6 C7 C8 64.0(3) . . . . ?
C17 C6 C7 C28 -168.1(2) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C17 C22 C4 -177.2(2) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C4 178.2(3) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C22 C4 C5 N4 178.0(2) . . . . ?
C22 C4 C5 C6 -4.6(3) . . . . ?
C22 C17 C18 C19 -1.6(4) . . . . ?
C23 N2 C27 C8 -0.8(4) . . . . ?
C23 C9 C10 C11 0.4(5) . . . . ?
C23 C24 C25 C11 -0.9(6) . . . . ?
C25 C11 O12 C13 -177.3(4) . . . . ?
C26 N2 C23 C9 176.2(3) . . . . ?
C26 N2 C23 C24 -2.1(6) . . . . ?
C26 N2 C27 C8 -176.5(3) . . . . ?
C27 N2 C23 C9 0.5(4) . . . . ?
C27 N2 C23 C24 -177.8(4) . . . . ?
C27 C8 C9 C10 177.6(3) . . . . ?
C27 C8 C9 C23 -0.4(3) . . . . ?
C28 C7 C8 C9 125.0(3) . . . . ?
C28 C7 C8 C27 -52.0(4) . . . . ?
C28 C29 C30 C31 -133.7(3) . . . . ?
C29 N3 C6 C5 -88.1(3) . . . . ?
C29 N3 C6 C7 33.7(3) . . . . ?
C29 N3 C6 C17 159.1(2) . . . . ?
C29 N3 C32 C31 33.8(3) . . . . ?
C29 C28 N33 O1 83.6(4) . . . . ?
C29 C28 N33 O34 -96.4(4) . . . . ?
C29 C30 C31 C32 35.5(4) . . . . ?
C30 C31 C32 N3 -42.3(4) . . . . ?
C32 N3 C6 C5 149.0(2) . . . . ?
C32 N3 C6 C7 -89.1(3) . . . . ?
C32 N3 C6 C17 36.3(4) . . . . ?
C32 N3 C29 C28 115.5(3) . . . . ?
C32 N3 C29 C30 -11.7(3) . . . . ?
N33 C28 C29 N3 -134.2(3) . . . . ?
N33 C28 C29 C30 -16.1(4) . . . . ?

_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_platon_pl
_database_code_depnum_ccdc_archive 'CCDC 2525544'
loop_
_audit_author_name
_audit_author_address
' Srinivas Basavoju'
;National Institute of Technology Warangal
India
;
_audit_update_record             
;
2026-02-21 deposited with the CCDC.	2026-04-20 downloaded from the CCDC.
;
_audit_creation_date             2026-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N5 O3'
_chemical_formula_sum            'C32 H25 N5 O3'
_chemical_formula_weight         527.57
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0530(15)
_cell_length_b                   16.2367(15)
_cell_length_c                   11.1482(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.943(4)
_cell_angle_gamma                90
_cell_volume                     2764.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1373 before and 0.0940 after correction. The Ratio of minimum to maximum transmission is 0.7499. 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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            143228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3089
_reflns_number_total             4873
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.156
_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)+(0.1336P)²+1.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1AA)=1-FVAR(1)
 Sof(C34)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.4435(2) 0.1581(3) 0.0533(3) 0.1198(13) Uani 1 1 d . . . . .
O3 O 0.7359(2) 0.2976(2) 0.4058(3) 0.1124(12) Uani 1 1 d . . . . .
O2 O 0.7837(3) 0.3325(2) 0.5981(4) 0.1403(15) Uani 1 1 d . . . . .
C2 C 0.7446(2) 0.1318(2) 0.4708(3) 0.0581(8) Uani 1 1 d . . . . .
N3 N 0.8434(2) 0.0475(2) 0.7330(3) 0.0751(9) Uani 1 1 d . . . . .
N4 N 0.8143(2) -0.1250(2) 0.6986(4) 0.0866(11) Uani 1 1 d . . . . .
N5 N 0.5434(2) 0.1049(2) 0.5632(3) 0.0815(10) Uani 1 1 d . . . . .
N6 N 0.89319(18) 0.0919(2) 0.5046(3) 0.0699(8) Uani 1 1 d . . . . .
N28 N 0.7714(2) 0.2820(2) 0.5146(4) 0.0835(10) Uani 1 1 d . . . . .
C1 C 0.5089(4) 0.1664(4) -0.0061(4) 0.124(2) Uani 1 1 d . . . . .
H1A H 0.482410 0.181939 -0.092590 0.186 Uiso 1 1 calc GR . . . .
H1B H 0.538870 0.114830 -0.002439 0.186 Uiso 1 1 calc GR . . . .
H1C H 0.549944 0.207974 0.036248 0.186 Uiso 1 1 calc GR . . . .
C0AA C 0.4704(3) 0.1431(3) 0.1804(4) 0.0855(12) Uani 1 1 d . . . . .
C3 C 0.5564(2) 0.1404(2) 0.2537(3) 0.0716(10) Uani 1 1 d . . . . .
H3 H 0.601127 0.147951 0.218055 0.086 Uiso 1 1 calc R . . . .
C4 C 0.5756(2) 0.1260(2) 0.3833(3) 0.0626(9) Uani 1 1 d . . . . .
C5 C 0.6556(2) 0.1219(2) 0.4845(3) 0.0606(8) Uani 1 1 d . . . . .
C6 C 0.8066(2) 0.0569(2) 0.4968(3) 0.0607(9) Uani 1 1 d . . . . .
C7 C 0.8179(2) 0.0132(2) 0.6222(3) 0.0634(9) Uani 1 1 d . . . . .
C8 C 0.8557(2) -0.0052(3) 0.8338(4) 0.0776(11) Uani 1 1 d . . . . .
C9 C 0.8835(3) 0.0254(4) 0.9565(4) 0.0996(15) Uani 1 1 d . . . . .
H9 H 0.891837 0.081953 0.967004 0.120 Uiso 1 1 calc R . . . .
C10 C 0.8990(3) -0.0211(4) 1.0602(5) 0.1087(17) Uani 1 1 d . . . . .
C11 C 0.8875(3) -0.1055(4) 1.0448(5) 0.1025(17) Uani 1 1 d . . . . .
C34 C 0.9064(5) -0.1585(4) 1.1645(6) 0.101(3) Uani 0.739(11) 1 d . . P A 1
C13 C 0.8434(2) -0.0892(3) 0.8173(4) 0.0804(12) Uani 1 1 d . . . . .
C14 C 0.8603(3) -0.1418(3) 0.9265(5) 0.0980(15) Uani 1 1 d . . . . .
H14 H 0.853073 -0.198575 0.917710 0.118 Uiso 1 1 calc R . . . .
C15 C 0.8017(2) -0.0721(2) 0.6035(4) 0.0701(10) Uani 1 1 d . . . . .
C16 C 0.7738(2) -0.0135(2) 0.4044(3) 0.0671(9) Uani 1 1 d . . . . .
C17 C 0.7416(2) -0.0105(3) 0.2739(4) 0.0829(12) Uani 1 1 d . . . . .
H17 H 0.741279 0.038437 0.230399 0.099 Uiso 1 1 calc R . . . .
C18 C 0.7097(3) -0.0838(4) 0.2097(5) 0.0993(15) Uani 1 1 d . . . . .
H18 H 0.688740 -0.083738 0.122070 0.119 Uiso 1 1 calc R . . . .
C19 C 0.7089(3) -0.1556(4) 0.2744(6) 0.1088(17) Uani 1 1 d . . . . .
H19 H 0.687479 -0.203347 0.229317 0.131 Uiso 1 1 calc R . . . .
C20 C 0.7389(3) -0.1589(3) 0.4044(6) 0.0965(14) Uani 1 1 d . . . . .
H20 H 0.737567 -0.207638 0.447449 0.116 Uiso 1 1 calc R . . . .
C21 C 0.7711(2) -0.0870(2) 0.4681(4) 0.0740(11) Uani 1 1 d . . . . .
C22 C 0.6320(3) 0.1096(3) 0.5918(4) 0.0759(10) Uani 1 1 d . . . . .
H22 H 0.671208 0.105016 0.672700 0.091 Uiso 1 1 calc R . . . .
C23 C 0.5067(2) 0.1155(2) 0.4354(4) 0.0726(10) Uani 1 1 d . . . . .
C24 C 0.4200(3) 0.1178(3) 0.3601(5) 0.0937(13) Uani 1 1 d . . . . .
H24 H 0.374694 0.110441 0.394711 0.112 Uiso 1 1 calc R . . . .
C25 C 0.4027(3) 0.1310(3) 0.2335(5) 0.0982(15) Uani 1 1 d . . . . .
H25 H 0.344926 0.132046 0.181718 0.118 Uiso 1 1 calc R . . . .
C26 C 0.4948(4) 0.0960(4) 0.6544(5) 0.1107(17) Uani 1 1 d . . . . .
H26A H 0.451474 0.053613 0.626457 0.166 Uiso 1 1 calc GR . . . .
H26B H 0.466553 0.147182 0.661008 0.166 Uiso 1 1 calc GR . . . .
H26C H 0.534551 0.081487 0.735239 0.166 Uiso 1 1 calc GR . . . .
C27 C 0.8023(2) 0.1960(2) 0.5531(3) 0.0677(9) Uani 1 1 d . . . . .
H27 H 0.803346 0.187136 0.640479 0.081 Uiso 1 1 calc R . . . .
C30 C 0.8948(3) 0.1788(3) 0.5427(4) 0.0866(13) Uani 1 1 d . . . . .
H30 H 0.937792 0.185018 0.626460 0.104 Uiso 1 1 calc R . . . .
C31 C 0.9268(4) 0.2261(3) 0.4485(7) 0.130(2) Uani 1 1 d . . . . .
H31A H 0.962361 0.272842 0.487872 0.156 Uiso 1 1 calc R . . . .
H31B H 0.878147 0.245349 0.378498 0.156 Uiso 1 1 calc R . . . .
C32 C 0.9805(3) 0.1629(3) 0.4056(6) 0.1140(17) Uani 1 1 d . . . . .
H32A H 0.987806 0.177832 0.325193 0.137 Uiso 1 1 calc R . . . .
H32B H 1.037618 0.155500 0.467435 0.137 Uiso 1 1 calc R . . . .
C33 C 0.9248(3) 0.0873(3) 0.3944(4) 0.0874(12) Uani 1 1 d . . . . .
H33A H 0.876379 0.087959 0.316668 0.105 Uiso 1 1 calc R . . . .
H33B H 0.959062 0.037749 0.396824 0.105 Uiso 1 1 calc R . . . .
H2 H 0.739(2) 0.1500(19) 0.383(3) 0.056(8) Uiso 1 1 d . . . . .
C1AA C 0.9312(11) -0.0229(16) 1.1707(12) 0.112(9) Uani 0.261(11) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.410(6) . ?
O1 C0AA 1.370(5) . ?
O3 N28 1.198(4) . ?
O2 N28 1.210(5) . ?
C2 C5 1.492(5) . ?
C2 C6 1.540(5) . ?
C2 C27 1.504(5) . ?
C2 H2 1.00(3) . ?
N3 C7 1.301(5) . ?
N3 C8 1.378(5) . ?
N4 C13 1.388(6) . ?
N4 C15 1.331(5) . ?
N5 C22 1.360(5) . ?
N5 C23 1.375(5) . ?
N5 C26 1.467(5) . ?
N6 C6 1.480(4) . ?
N6 C30 1.470(5) . ?
N6 C33 1.469(5) . ?
N28 C27 1.500(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C0AA C3 1.371(5) . ?
C0AA C25 1.402(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 C5 1.426(5) . ?
C4 C23 1.409(5) . ?
C5 C22 1.376(5) . ?
C6 C7 1.528(5) . ?
C6 C16 1.521(5) . ?
C7 C15 1.412(5) . ?
C8 C9 1.393(6) . ?
C8 C13 1.382(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.339(6) . ?
C10 C11 1.387(8) . ?
C10 C1AA 1.181(13) . ?
C11 C34 1.537(7) . ?
C11 C14 1.387(7) . ?
C11 C1AA 1.91(2) . ?
C13 C14 1.442(6) . ?
C14 H14 0.9300 . ?
C15 C21 1.457(6) . ?
C16 C17 1.387(5) . ?
C16 C21 1.396(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C30 1.551(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.513(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.509(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.501(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
C0AA O1 C1 117.4(3) . . ?
C5 C2 C6 118.6(3) . . ?
C5 C2 C27 116.2(3) . . ?
C5 C2 H2 109.4(18) . . ?
C6 C2 H2 106.0(18) . . ?
C27 C2 C6 101.1(3) . . ?
C27 C2 H2 104.2(18) . . ?
C7 N3 C8 115.6(4) . . ?
C15 N4 C13 114.3(4) . . ?
C22 N5 C23 108.6(3) . . ?
C22 N5 C26 125.7(4) . . ?
C23 N5 C26 125.5(4) . . ?
C30 N6 C6 108.6(3) . . ?
C30 N6 C33 108.1(3) . . ?
C33 N6 C6 119.5(3) . . ?
O3 N28 O2 123.4(4) . . ?
O3 N28 C27 119.9(4) . . ?
O2 N28 C27 116.7(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C0AA C25 115.0(4) . . ?
C3 C0AA O1 124.1(4) . . ?
C3 C0AA C25 120.8(4) . . ?
C0AA C3 H3 120.6 . . ?
C0AA C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 133.0(3) . . ?
C3 C4 C23 119.6(3) . . ?
C23 C4 C5 107.4(3) . . ?
C4 C5 C2 124.9(3) . . ?
C22 C5 C2 129.3(3) . . ?
C22 C5 C4 105.8(3) . . ?
N6 C6 C2 104.4(3) . . ?
N6 C6 C7 106.2(2) . . ?
N6 C6 C16 116.8(3) . . ?
C7 C6 C2 115.3(3) . . ?
C16 C6 C2 113.4(3) . . ?
C16 C6 C7 100.9(3) . . ?
N3 C7 C6 125.7(3) . . ?
N3 C7 C15 123.4(3) . . ?
C15 C7 C6 110.8(3) . . ?
N3 C8 C9 120.1(4) . . ?
N3 C8 C13 121.8(4) . . ?
C13 C8 C9 118.2(4) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 C8 124.4(6) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 118.0(6) . . ?
C1AA C10 C9 145.1(14) . . ?
C1AA C10 C11 95.9(13) . . ?
C10 C11 C34 117.6(6) . . ?
C10 C11 C1AA 37.9(7) . . ?
C14 C11 C10 121.9(5) . . ?
C14 C11 C34 120.5(6) . . ?
C14 C11 C1AA 159.0(8) . . ?
N4 C13 C14 118.5(5) . . ?
C8 C13 N4 122.2(4) . . ?
C8 C13 C14 119.4(5) . . ?
C11 C14 C13 118.2(5) . . ?
C11 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N4 C15 C7 122.7(4) . . ?
N4 C15 C21 129.6(4) . . ?
C7 C15 C21 107.7(3) . . ?
C17 C16 C6 128.6(4) . . ?
C17 C16 C21 120.2(4) . . ?
C21 C16 C6 110.9(3) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.7(5) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.5(5) . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C15 109.4(3) . . ?
C20 C21 C15 128.8(4) . . ?
C20 C21 C16 121.7(4) . . ?
N5 C22 C5 110.6(3) . . ?
N5 C22 H22 124.7 . . ?
C5 C22 H22 124.7 . . ?
N5 C23 C4 107.6(3) . . ?
N5 C23 C24 131.3(4) . . ?
C24 C23 C4 121.1(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C0AA C25 H25 119.3 . . ?
C24 C25 C0AA 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27 108.9 . . ?
C2 C27 C30 104.7(3) . . ?
N28 C27 C2 112.6(3) . . ?
N28 C27 H27 108.9 . . ?
N28 C27 C30 112.8(3) . . ?
C30 C27 H27 108.9 . . ?
N6 C30 C27 105.2(3) . . ?
N6 C30 H30 108.6 . . ?
N6 C30 C31 105.4(4) . . ?
C27 C30 H30 108.6 . . ?
C31 C30 C27 119.8(4) . . ?
C31 C30 H30 108.6 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C30 C31 C32 102.9(4) . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C31 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 C31 101.5(4) . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
N6 C33 C32 103.8(4) . . ?
N6 C33 H33A 111.0 . . ?
N6 C33 H33B 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C10 C1AA C11 46.2(8) . . ?

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
O1 C0AA C3 C4 178.8(4) . . . . ?
O1 C0AA C25 C24 -178.1(5) . . . . ?
O3 N28 C27 C2 -32.6(5) . . . . ?
O3 N28 C27 C30 85.5(4) . . . . ?
O2 N28 C27 C2 146.8(4) . . . . ?
O2 N28 C27 C30 -95.0(5) . . . . ?
C2 C5 C22 N5 179.1(3) . . . . ?
C2 C6 C7 N3 -55.8(4) . . . . ?
C2 C6 C7 C15 127.6(3) . . . . ?
C2 C6 C16 C17 47.5(5) . . . . ?
C2 C6 C16 C21 -126.5(3) . . . . ?
C2 C27 C30 N6 -22.9(4) . . . . ?
C2 C27 C30 C31 95.4(5) . . . . ?
N3 C7 C15 N4 -2.5(5) . . . . ?
N3 C7 C15 C21 177.7(3) . . . . ?
N3 C8 C9 C10 -178.6(4) . . . . ?
N3 C8 C13 N4 -2.8(6) . . . . ?
N3 C8 C13 C14 177.9(3) . . . . ?
N4 C13 C14 C11 -178.6(4) . . . . ?
N4 C15 C21 C16 -175.9(3) . . . . ?
N4 C15 C21 C20 7.5(6) . . . . ?
N5 C23 C24 C25 178.8(5) . . . . ?
N6 C6 C7 N3 59.3(4) . . . . ?
N6 C6 C7 C15 -117.4(3) . . . . ?
N6 C6 C16 C17 -73.9(4) . . . . ?
N6 C6 C16 C21 112.1(3) . . . . ?
N6 C30 C31 C32 -26.4(5) . . . . ?
N28 C27 C30 N6 -145.6(3) . . . . ?
N28 C27 C30 C31 -27.3(5) . . . . ?
C1 O1 C0AA C3 3.9(7) . . . . ?
C1 O1 C0AA C25 -176.7(5) . . . . ?
C0AA C3 C4 C5 -177.9(4) . . . . ?
C0AA C3 C4 C23 -0.6(6) . . . . ?
C3 C0AA C25 C24 1.3(8) . . . . ?
C3 C4 C5 C2 -1.2(6) . . . . ?
C3 C4 C5 C22 177.4(4) . . . . ?
C3 C4 C23 N5 -178.3(3) . . . . ?
C3 C4 C23 C24 1.1(6) . . . . ?
C4 C5 C22 N5 0.7(4) . . . . ?
C4 C23 C24 C25 -0.4(7) . . . . ?
C5 C2 C6 N6 -167.0(3) . . . . ?
C5 C2 C6 C7 -50.9(4) . . . . ?
C5 C2 C6 C16 64.8(4) . . . . ?
C5 C2 C27 N28 -70.1(4) . . . . ?
C5 C2 C27 C30 167.1(3) . . . . ?
C5 C4 C23 N5 -0.3(4) . . . . ?
C5 C4 C23 C24 179.0(4) . . . . ?
C6 C2 C5 C4 -113.2(4) . . . . ?
C6 C2 C5 C22 68.6(5) . . . . ?
C6 C2 C27 N28 160.2(3) . . . . ?
C6 C2 C27 C30 37.4(4) . . . . ?
C6 N6 C30 C27 -2.1(4) . . . . ?
C6 N6 C30 C31 -129.6(4) . . . . ?
C6 N6 C33 C32 149.2(3) . . . . ?
C6 C7 C15 N4 174.2(3) . . . . ?
C6 C7 C15 C21 -5.5(4) . . . . ?
C6 C16 C17 C18 -175.7(4) . . . . ?
C6 C16 C21 C15 -0.6(4) . . . . ?
C6 C16 C21 C20 176.3(3) . . . . ?
C7 N3 C8 C9 179.6(4) . . . . ?
C7 N3 C8 C13 1.2(5) . . . . ?
C7 C6 C16 C17 171.5(3) . . . . ?
C7 C6 C16 C21 -2.5(3) . . . . ?
C7 C15 C21 C16 3.8(4) . . . . ?
C7 C15 C21 C20 -172.8(4) . . . . ?
C8 N3 C7 C6 -174.9(3) . . . . ?
C8 N3 C7 C15 1.3(5) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C8 C9 C10 C1AA 165.7(17) . . . . ?
C8 C13 C14 C11 0.7(6) . . . . ?
C9 C8 C13 N4 178.8(4) . . . . ?
C9 C8 C13 C14 -0.6(6) . . . . ?
C9 C10 C11 C34 179.4(5) . . . . ?
C9 C10 C11 C14 -0.5(7) . . . . ?
C9 C10 C11 C1AA 171.5(11) . . . . ?
C9 C10 C1AA C11 -166.8(17) . . . . ?
C10 C11 C14 C13 -0.2(7) . . . . ?
C34 C11 C14 C13 179.9(4) . . . . ?
C13 N4 C15 C7 0.9(5) . . . . ?
C13 N4 C15 C21 -179.4(3) . . . . ?
C13 C8 C9 C10 -0.2(7) . . . . ?
C15 N4 C13 C8 1.6(5) . . . . ?
C15 N4 C13 C14 -179.1(3) . . . . ?
C16 C6 C7 N3 -178.4(3) . . . . ?
C16 C6 C7 C15 4.9(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C16 C21 C15 -175.1(3) . . . . ?
C17 C16 C21 C20 1.7(5) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C19 C20 C21 C15 175.9(4) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C21 C16 C17 C18 -2.1(5) . . . . ?
C22 N5 C23 C4 0.8(4) . . . . ?
C22 N5 C23 C24 -178.5(5) . . . . ?
C23 N5 C22 C5 -0.9(5) . . . . ?
C23 C4 C5 C2 -178.7(3) . . . . ?
C23 C4 C5 C22 -0.2(4) . . . . ?
C23 C24 C25 C0AA -0.8(8) . . . . ?
C25 C0AA C3 C4 -0.6(7) . . . . ?
C26 N5 C22 C5 -176.9(4) . . . . ?
C26 N5 C23 C4 176.8(4) . . . . ?
C26 N5 C23 C24 -2.5(8) . . . . ?
C27 C2 C5 C4 126.0(4) . . . . ?
C27 C2 C5 C22 -52.1(5) . . . . ?
C27 C2 C6 N6 -38.9(3) . . . . ?
C27 C2 C6 C7 77.3(4) . . . . ?
C27 C2 C6 C16 -167.1(3) . . . . ?
C27 C30 C31 C32 -144.6(4) . . . . ?
C30 N6 C6 C2 25.6(4) . . . . ?
C30 N6 C6 C7 -96.7(3) . . . . ?
C30 N6 C6 C16 151.7(3) . . . . ?
C30 N6 C33 C32 24.5(4) . . . . ?
C30 C31 C32 C33 40.9(6) . . . . ?
C31 C32 C33 N6 -40.3(5) . . . . ?
C33 N6 C6 C2 -98.9(4) . . . . ?
C33 N6 C6 C7 138.9(3) . . . . ?
C33 N6 C6 C16 27.3(5) . . . . ?
C33 N6 C30 C27 128.9(3) . . . . ?
C33 N6 C30 C31 1.3(4) . . . . ?
C1AA C10 C11 C14 -172.0(9) . . . . ?
C1AA C11 C14 C13 -14.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
