# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_KSH_3_184_050324_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2371993'
loop_
_audit_author_name
_audit_author_address
'Beneesh P Babu'
;National Institute of Technology Karnataka
India
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          463
_chemical_formula_moiety         'C35 H32 N2 O4'
_chemical_formula_sum            'C35 H32 N2 O4'
_chemical_formula_weight         544.62

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

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

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

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

_cell_length_a                   8.7430(5)
_cell_length_b                   11.8023(6)
_cell_length_c                   15.3997(8)
_cell_angle_alpha                74.888(2)
_cell_angle_beta                 83.416(2)
_cell_angle_gamma                74.210(2)
_cell_volume                     1474.58(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    7341
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.81

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'i-mu-s microfocus source'
_diffrn_measurement_device_type  
'Bruker D8 QUEST diffractometer with PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36504
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7347
_reflns_number_gt                3367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_structure_solution    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+0.4470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7347
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4281(3) 0.1189(2) 0.55706(13) 0.0974(8) Uani 1 1 d . . . . .
H2 H 0.455(5) 0.032(4) 0.563(3) 0.146 Uiso 1 1 d . U . . .
O3 O 0.4918(3) 0.11664(17) 0.41391(13) 0.0859(6) Uani 1 1 d . . . . .
O4 O 0.4872(3) 1.00748(19) 0.13347(16) 0.1060(8) Uani 1 1 d . . . . .
O5 O 0.0329(4) 0.8492(3) 0.5176(2) 0.1546(12) Uani 1 1 d . . . . .
N1 N 1.0299(3) 0.36112(19) 0.15193(15) 0.0668(6) Uani 1 1 d . . . . .
N2 N 0.9832(2) 0.48190(18) 0.14875(14) 0.0630(6) Uani 1 1 d . . . . .
C1 C 1.1127(3) 0.6258(2) 0.1784(2) 0.0703(7) Uani 1 1 d . . . . .
H1 H 1.047760 0.629710 0.230352 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3978(3) 0.3640(2) 0.34961(16) 0.0610(6) Uani 1 1 d . . . . .
H2A H 0.323617 0.443294 0.335059 0.073 Uiso 1 1 calc R U . . .
H2B H 0.373540 0.314764 0.314108 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3754(3) 0.3063(2) 0.44797(17) 0.0606(6) Uani 1 1 d . . . . .
C4 C 1.0997(3) 0.5516(2) 0.12531(17) 0.0584(6) Uani 1 1 d . . . . .
C5 C 1.2227(3) 0.6942(3) 0.1540(2) 0.0817(9) Uani 1 1 d . . . . .
H5 H 1.230665 0.745432 0.189168 0.098 Uiso 1 1 calc R U . . .
C6 C 1.3202(4) 0.6873(3) 0.0785(2) 0.0852(9) Uani 1 1 d . . . . .
H6 H 1.394336 0.733516 0.062324 0.102 Uiso 1 1 calc R U . . .
C7 C 1.3083(4) 0.6126(3) 0.0271(2) 0.0877(9) Uani 1 1 d . . . . .
H7 H 1.374985 0.607533 -0.024072 0.105 Uiso 1 1 calc R U . . .
C8 C 1.1978(3) 0.5440(3) 0.05033(19) 0.0763(8) Uani 1 1 d . . . . .
H8 H 1.190423 0.492932 0.014979 0.092 Uiso 1 1 calc R U . . .
C9 C 0.8250(3) 0.5186(2) 0.17374(16) 0.0557(6) Uani 1 1 d . . . . .
C10 C 0.7680(3) 0.4154(2) 0.19525(15) 0.0567(6) Uani 1 1 d . . . . .
C11 C 0.8991(3) 0.3212(2) 0.18030(17) 0.0614(7) Uani 1 1 d . . . . .
C12 C 0.7388(3) 0.6462(2) 0.16608(16) 0.0550(6) Uani 1 1 d . . . . .
C13 C 0.6446(3) 0.6848(2) 0.23634(17) 0.0632(7) Uani 1 1 d . . . . .
H13 H 0.638072 0.628429 0.290672 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5596(3) 0.8036(3) 0.22903(19) 0.0714(8) Uani 1 1 d . . . . .
H14 H 0.498168 0.826636 0.277942 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5666(3) 0.8878(2) 0.1487(2) 0.0724(8) Uani 1 1 d . . . . .
C16 C 0.6587(4) 0.8514(3) 0.07720(19) 0.0759(8) Uani 1 1 d . . . . .
H16 H 0.663426 0.907672 0.022627 0.091 Uiso 1 1 calc R U . . .
C17 C 0.7437(3) 0.7327(2) 0.08580(17) 0.0658(7) Uani 1 1 d . . . . .
H17 H 0.805606 0.710017 0.036889 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6003(3) 0.4088(2) 0.22330(16) 0.0607(6) Uani 1 1 d . . . . .
H18A H 0.576787 0.348145 0.198463 0.073 Uiso 1 1 calc R U . . .
H18B H 0.529129 0.486300 0.197369 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5660(3) 0.3778(2) 0.32424(15) 0.0590(6) Uani 1 1 d . . . . .
H19A H 0.581868 0.441199 0.348927 0.071 Uiso 1 1 calc R U . . .
H19B H 0.640986 0.302677 0.351023 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4358(4) 0.1739(3) 0.47218(18) 0.0696(7) Uani 1 1 d . . . . .
C21 C 0.9063(3) 0.1933(2) 0.1858(2) 0.0697(7) Uani 1 1 d . . . . .
C22 C 0.9889(5) 0.1372(3) 0.1222(2) 0.1009(11) Uani 1 1 d . . . . .
H22 H 1.040275 0.180823 0.074144 0.121 Uiso 1 1 calc R U . . .
C23 C 0.9991(6) 0.0163(3) 0.1266(3) 0.1220(14) Uani 1 1 d . . . . .
H23 H 1.058165 -0.020191 0.082450 0.146 Uiso 1 1 calc R U . . .
C24 C 0.9237(4) -0.0480(3) 0.1946(3) 0.1123(13) Uani 1 1 d . . . . .
H24 H 0.930045 -0.128876 0.197455 0.135 Uiso 1 1 calc R U . . .
C25 C 0.8395(5) 0.0048(3) 0.2580(4) 0.1389(19) Uani 1 1 d . . . . .
H25 H 0.787869 -0.039556 0.305458 0.167 Uiso 1 1 calc R U . . .
C26 C 0.8292(5) 0.1246(3) 0.2532(3) 0.1180(14) Uani 1 1 d . . . . .
H26 H 0.767879 0.160414 0.297094 0.142 Uiso 1 1 calc R U . . .
C27 C 0.3975(6) 1.0533(4) 0.2046(3) 0.1402(18) Uani 1 1 d . . . . .
H27A H 0.348424 1.138098 0.183014 0.210 Uiso 1 1 calc R U . . .
H27B H 0.466272 1.042490 0.252032 0.210 Uiso 1 1 calc R U . . .
H27C H 0.316648 1.010525 0.227239 0.210 Uiso 1 1 calc R U . . .
C28 C 0.3032(3) 0.3623(2) 0.51279(18) 0.0656(7) Uani 1 1 d . . . . .
H28 H 0.295783 0.310178 0.569095 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2350(3) 0.4890(3) 0.51063(18) 0.0676(7) Uani 1 1 d . . . . .
C30 C 0.2786(4) 0.5851(3) 0.4497(2) 0.0959(10) Uani 1 1 d . . . . .
H30 H 0.356604 0.570148 0.404766 0.115 Uiso 1 1 calc R U . . .
C31 C 0.2069(6) 0.7041(4) 0.4550(3) 0.1216(14) Uani 1 1 d . . . . .
H31 H 0.238210 0.768064 0.414256 0.146 Uiso 1 1 calc R U . . .
C32 C 0.0890(5) 0.7270(4) 0.5208(3) 0.1017(11) Uani 1 1 d . . . . .
C33 C 0.0479(4) 0.6345(4) 0.5823(3) 0.0901(10) Uani 1 1 d . . . . .
H33 H -0.028669 0.649488 0.627839 0.108 Uiso 1 1 calc R U . . .
C34 C 0.1202(3) 0.5188(3) 0.5767(2) 0.0774(8) Uani 1 1 d . . . . .
H34 H 0.090835 0.455832 0.619694 0.093 Uiso 1 1 calc R U . . .
C35 C -0.0925(6) 0.8829(5) 0.5842(4) 0.174(2) Uani 1 1 d . . . . .
H35A H -0.121589 0.969368 0.575902 0.260 Uiso 1 1 calc R U . . .
H35B H -0.054833 0.844994 0.643600 0.260 Uiso 1 1 calc R U . . .
H35C H -0.183745 0.856351 0.576819 0.260 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.302(3) . ?
O1 H2 0.97(4) . ?
O3 C20 1.240(3) . ?
O4 C15 1.365(3) . ?
O4 C27 1.410(4) . ?
O5 C32 1.381(4) . ?
O5 C35 1.459(5) . ?
N1 C11 1.338(3) . ?
N1 N2 1.361(3) . ?
N2 C9 1.374(3) . ?
N2 C4 1.435(3) . ?
C1 C5 1.378(4) . ?
C1 C4 1.378(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.504(3) . ?
C2 C19 1.519(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C28 1.343(3) . ?
C3 C20 1.467(4) . ?
C4 C8 1.365(4) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.386(3) . ?
C9 C12 1.470(3) . ?
C10 C11 1.408(3) . ?
C10 C18 1.498(3) . ?
C11 C21 1.474(4) . ?
C12 C13 1.380(3) . ?
C12 C17 1.388(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.515(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.356(4) . ?
C21 C26 1.374(4) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.344(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.337(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.444(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(4) . ?
C29 C34 1.388(4) . ?
C30 C31 1.393(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.346(5) . ?
C33 C34 1.361(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C20 O1 H2 109(2) . . ?
C15 O4 C27 119.6(3) . . ?
C32 O5 C35 116.7(4) . . ?
C11 N1 N2 104.8(2) . . ?
N1 N2 C9 112.14(19) . . ?
N1 N2 C4 118.9(2) . . ?
C9 N2 C4 128.9(2) . . ?
C5 C1 C4 119.5(3) . . ?
C5 C1 H1 120.2 . . ?
C4 C1 H1 120.2 . . ?
C3 C2 C19 112.5(2) . . ?
C3 C2 H2A 109.1 . . ?
C19 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C19 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C28 C3 C20 118.5(2) . . ?
C28 C3 C2 127.1(2) . . ?
C20 C3 C2 114.4(2) . . ?
C8 C4 C1 120.0(2) . . ?
C8 C4 N2 119.9(2) . . ?
C1 C4 N2 120.1(2) . . ?
C6 C5 C1 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C4 C8 C7 119.8(3) . . ?
C4 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N2 C9 C10 106.1(2) . . ?
N2 C9 C12 123.5(2) . . ?
C10 C9 C12 129.9(2) . . ?
C9 C10 C11 105.2(2) . . ?
C9 C10 C18 126.7(2) . . ?
C11 C10 C18 128.0(2) . . ?
N1 C11 C10 111.8(2) . . ?
N1 C11 C21 118.7(2) . . ?
C10 C11 C21 129.4(2) . . ?
C13 C12 C17 117.0(2) . . ?
C13 C12 C9 122.0(2) . . ?
C17 C12 C9 121.0(2) . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O4 C15 C14 124.6(3) . . ?
O4 C15 C16 116.1(3) . . ?
C14 C15 C16 119.2(3) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C10 C18 C19 114.6(2) . . ?
C10 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C10 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C2 112.7(2) . . ?
C18 C19 H19A 109.0 . . ?
C2 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O3 C20 O1 121.4(3) . . ?
O3 C20 C3 121.2(2) . . ?
O1 C20 C3 117.5(3) . . ?
C22 C21 C26 116.0(3) . . ?
C22 C21 C11 120.9(3) . . ?
C26 C21 C11 123.2(3) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 122.3(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 C29 131.5(3) . . ?
C3 C28 H28 114.3 . . ?
C29 C28 H28 114.3 . . ?
C30 C29 C34 116.1(3) . . ?
C30 C29 C28 125.5(3) . . ?
C34 C29 C28 118.4(3) . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 O5 127.1(4) . . ?
C33 C32 C31 120.2(3) . . ?
O5 C32 C31 112.5(4) . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C29 124.0(3) . . ?
C33 C34 H34 118.0 . . ?
C29 C34 H34 118.0 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C11 N1 N2 C9 -0.7(3) . . . . ?
C11 N1 N2 C4 176.5(2) . . . . ?
C19 C2 C3 C28 102.7(3) . . . . ?
C19 C2 C3 C20 -79.5(3) . . . . ?
C5 C1 C4 C8 1.5(4) . . . . ?
C5 C1 C4 N2 -178.6(2) . . . . ?
N1 N2 C4 C8 50.1(3) . . . . ?
C9 N2 C4 C8 -133.3(3) . . . . ?
N1 N2 C4 C1 -129.8(3) . . . . ?
C9 N2 C4 C1 46.9(4) . . . . ?
C4 C1 C5 C6 -1.0(4) . . . . ?
C1 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C1 C4 C8 C7 -1.1(4) . . . . ?
N2 C4 C8 C7 179.0(3) . . . . ?
C6 C7 C8 C4 0.1(5) . . . . ?
N1 N2 C9 C10 0.9(3) . . . . ?
C4 N2 C9 C10 -175.9(2) . . . . ?
N1 N2 C9 C12 -172.4(2) . . . . ?
C4 N2 C9 C12 10.8(4) . . . . ?
N2 C9 C10 C11 -0.7(3) . . . . ?
C12 C9 C10 C11 172.0(2) . . . . ?
N2 C9 C10 C18 -177.6(2) . . . . ?
C12 C9 C10 C18 -4.9(4) . . . . ?
N2 N1 C11 C10 0.2(3) . . . . ?
N2 N1 C11 C21 176.3(2) . . . . ?
C9 C10 C11 N1 0.3(3) . . . . ?
C18 C10 C11 N1 177.2(2) . . . . ?
C9 C10 C11 C21 -175.2(3) . . . . ?
C18 C10 C11 C21 1.7(4) . . . . ?
N2 C9 C12 C13 -131.6(3) . . . . ?
C10 C9 C12 C13 56.9(4) . . . . ?
N2 C9 C12 C17 51.3(3) . . . . ?
C10 C9 C12 C17 -120.3(3) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
C9 C12 C13 C14 -178.1(2) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C27 O4 C15 C14 3.8(5) . . . . ?
C27 O4 C15 C16 -176.5(3) . . . . ?
C13 C14 C15 O4 179.6(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
O4 C15 C16 C17 179.8(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C9 C12 C17 C16 177.6(2) . . . . ?
C9 C10 C18 C19 -94.2(3) . . . . ?
C11 C10 C18 C19 89.6(3) . . . . ?
C10 C18 C19 C2 -176.3(2) . . . . ?
C3 C2 C19 C18 167.0(2) . . . . ?
C28 C3 C20 O3 174.1(3) . . . . ?
C2 C3 C20 O3 -3.8(4) . . . . ?
C28 C3 C20 O1 -5.8(4) . . . . ?
C2 C3 C20 O1 176.3(2) . . . . ?
N1 C11 C21 C22 -38.7(4) . . . . ?
C10 C11 C21 C22 136.6(3) . . . . ?
N1 C11 C21 C26 142.6(3) . . . . ?
C10 C11 C21 C26 -42.1(5) . . . . ?
C26 C21 C22 C23 -2.0(6) . . . . ?
C11 C21 C22 C23 179.2(4) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C22 C21 C26 C25 2.3(6) . . . . ?
C11 C21 C26 C25 -178.9(4) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C20 C3 C28 C29 178.8(3) . . . . ?
C2 C3 C28 C29 -3.6(5) . . . . ?
C3 C28 C29 C30 -25.5(5) . . . . ?
C3 C28 C29 C34 157.1(3) . . . . ?
C34 C29 C30 C31 -1.3(5) . . . . ?
C28 C29 C30 C31 -178.7(3) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C35 O5 C32 C33 -4.6(6) . . . . ?
C35 O5 C32 C31 179.7(4) . . . . ?
C30 C31 C32 C33 2.8(6) . . . . ?
C30 C31 C32 O5 178.8(4) . . . . ?
O5 C32 C33 C34 -177.6(3) . . . . ?
C31 C32 C33 C34 -2.2(6) . . . . ?
C32 C33 C34 C29 -0.2(5) . . . . ?
C30 C29 C34 C33 1.9(4) . . . . ?
C28 C29 C34 C33 179.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H2 O3 0.97(4) 1.64(4) 2.605(3) 172(4) 2_656 yes
C35 H35A O5 0.96 2.51 3.294(7) 138.9 2_576 yes

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-Methanol mixture'
