# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2281635'
loop_
_audit_author_name
_audit_author_address
'Amrita Saha'
;jadavpur university
India
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H36 N4 O4'
_chemical_formula_weight         600.70

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                   9.3947(3)
_cell_length_b                   12.3486(3)
_cell_length_c                   14.4715(4)
_cell_angle_alpha                94.1270(10)
_cell_angle_beta                 103.7440(10)
_cell_angle_gamma                94.6350(10)
_cell_volume                     1618.23(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      1.662
_cell_measurement_theta_max      27.127

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56510
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7140
_reflns_number_gt                5687
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+1.1747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7140
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.2041
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.47101(18) 0.09145(14) 0.74015(13) 0.0505(4) Uani 1 1 d . . . . .
O2 O 0.2997(3) 0.50954(15) 0.51918(14) 0.0629(5) Uani 1 1 d . . . . .
O3 O 0.2751(2) 0.35415(13) 0.85768(12) 0.0503(4) Uani 1 1 d . . . . .
H3 H 0.284443 0.340434 0.803280 0.076 Uiso 1 1 calc R U . . .
N4 N 0.3449(2) 0.40064(15) 0.69881(13) 0.0379(4) Uani 1 1 d . . . . .
N3 N 0.3561(2) 0.36453(14) 0.60884(12) 0.0361(4) Uani 1 1 d . . . . .
O4 O 0.2444(3) 0.42679(17) 1.02550(15) 0.0747(7) Uani 1 1 d . . . . .
C11 C 0.5493(2) 0.24342(16) 0.66036(15) 0.0346(4) Uani 1 1 d . . . . .
C20 C 0.3915(2) 0.24019(18) 0.49253(15) 0.0378(5) Uani 1 1 d . . . . .
C14 C 0.6689(2) 0.31589(17) 0.65366(16) 0.0385(5) Uani 1 1 d . . . . .
H14 H 0.652558 0.366621 0.608764 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5775(2) 0.16850(18) 0.72640(15) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.9745(3) 0.2343(2) 0.83359(19) 0.0672(7) Uani 1 1 d . . . . .
C9 C 0.1333(2) 0.16810(18) 0.58355(16) 0.0405(5) Uani 1 1 d . . . . .
H9 H 0.102255 0.218464 0.540151 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3320(3) 0.41685(18) 0.52685(16) 0.0404(5) Uani 1 1 d . . . . .
C13 C 0.7171(3) 0.1643(2) 0.78477(16) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.732351 0.112479 0.828706 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8345(3) 0.2373(2) 0.77799(16) 0.0430(5) Uani 1 1 d . . . . .
C15 C 0.8085(2) 0.31545(18) 0.71008(16) 0.0402(5) Uani 1 1 d . . . . .
C25 C 0.3537(2) 0.33533(18) 0.45280(15) 0.0400(5) Uani 1 1 d . . . . .
C8 C 0.2850(2) 0.17055(17) 0.62521(15) 0.0353(4) Uani 1 1 d . . . . .
N2 N -0.0274(3) -0.0580(2) 0.6880(2) 0.0732(8) Uani 1 1 d . . . . .
C7 C 0.3268(2) 0.09681(19) 0.69078(16) 0.0412(5) Uani 1 1 d . . . . .
C4 C 0.0282(3) 0.09517(19) 0.60349(16) 0.0429(5) Uani 1 1 d . . . . .
C34 C 0.3754(3) 0.6476(2) 0.8542(2) 0.0526(6) Uani 1 1 d . . . . .
H34 H 0.399789 0.696720 0.813218 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3962(2) 0.25043(16) 0.59841(15) 0.0345(4) Uani 1 1 d . . . . .
C28 C 0.3427(2) 0.53696(19) 0.82145(17) 0.0420(5) Uani 1 1 d . . . . .
C27 C 0.3521(3) 0.50165(19) 0.72495(17) 0.0440(5) Uani 1 1 d . . . . .
H27 H 0.363424 0.553051 0.682655 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4215(3) 0.1528(2) 0.43773(18) 0.0507(6) Uani 1 1 d . . . . .
H21 H 0.447834 0.088773 0.464300 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3038(2) 0.46379(18) 0.88273(17) 0.0417(5) Uani 1 1 d . . . . .
C16 C 0.9334(3) 0.3932(2) 0.6975(2) 0.0545(6) Uani 1 1 d . . . . .
H16A H 1.022580 0.381634 0.742608 0.082 Uiso 1 1 calc R U . . .
H16B H 0.945766 0.380384 0.633740 0.082 Uiso 1 1 calc R U . . .
H16C H 0.911361 0.466947 0.708003 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2252(3) 0.0204(2) 0.71208(18) 0.0526(6) Uani 1 1 d . . . . .
H6 H 0.257237 -0.029261 0.755976 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3434(3) 0.3466(2) 0.35663(17) 0.0526(6) Uani 1 1 d . . . . .
H24 H 0.318550 0.411184 0.330457 0.063 Uiso 1 1 calc R U . . .
C5 C -0.1324(3) 0.0970(2) 0.5568(2) 0.0539(6) Uani 1 1 d . . . . .
H5A H -0.188948 0.040806 0.579064 0.081 Uiso 1 1 calc R U . . .
H5B H -0.162973 0.166783 0.572755 0.081 Uiso 1 1 calc R U . . .
H5C H -0.147862 0.084550 0.488726 0.081 Uiso 1 1 calc R U . . .
C33 C 0.3725(3) 0.6856(2) 0.9449(2) 0.0565(7) Uani 1 1 d . . . . .
C3 C 0.0761(3) 0.0177(2) 0.66820(18) 0.0508(6) Uani 1 1 d . . . . .
C22 C 0.4109(3) 0.1638(3) 0.34097(19) 0.0595(7) Uani 1 1 d . . . . .
H22 H 0.430962 0.106225 0.302568 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2918(3) 0.5034(2) 0.97372(18) 0.0501(6) Uani 1 1 d . . . . .
C23 C 0.3712(3) 0.2589(3) 0.30128(18) 0.0582(7) Uani 1 1 d . . . . .
H23 H 0.363161 0.263735 0.236434 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3288(3) 0.6127(2) 1.0039(2) 0.0561(7) Uani 1 1 d . . . . .
H32 H 0.324387 0.638121 1.065083 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4229(4) 0.8051(3) 0.9813(3) 0.0760(10) Uani 1 1 d . . . . .
H35A H 0.354892 0.850968 0.945460 0.091 Uiso 1 1 calc R U . . .
H35B H 0.420509 0.816369 1.047893 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5719(4) 0.8379(2) 0.9721(2) 0.0668(8) Uani 1 1 d . . . . .
H013 H 0.646517 0.798149 1.002303 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6095(5) 0.9168(3) 0.9260(3) 0.0791(9) Uani 1 1 d . . . . .
H37B H 0.538654 0.958842 0.894686 0.095 Uiso 1 1 calc R U . . .
H37A H 0.707383 0.931507 0.924238 0.095 Uiso 1 1 calc R U . . .
C18 C 1.0149(3) 0.1491(3) 0.8978(3) 0.0788(10) Uani 1 1 d . . . . .
H18A H 0.958193 0.080649 0.869379 0.095 Uiso 1 1 calc R U . . .
H18B H 1.118291 0.139655 0.904925 0.095 Uiso 1 1 calc R U . . .
C2 C 0.0115(4) -0.1458(4) 0.7466(3) 0.0993(15) Uani 1 1 d . . . . .
H2A H -0.073581 -0.171672 0.768921 0.119 Uiso 1 1 calc R U . . .
H2B H 0.088744 -0.117199 0.802358 0.119 Uiso 1 1 calc R U . . .
C31 C 0.2128(6) 0.4651(3) 1.1125(3) 0.1050(16) Uani 1 1 d . . . . .
H31A H 0.180565 0.404213 1.142707 0.158 Uiso 1 1 calc R U . . .
H31B H 0.299931 0.503800 1.154015 0.158 Uiso 1 1 calc R U . . .
H31C H 0.136527 0.513118 1.099563 0.158 Uiso 1 1 calc R U . . .
C1 C 0.0618(6) -0.2387(5) 0.6990(5) 0.144(3) Uani 1 1 d . . . . .
H1A H 0.085363 -0.293178 0.742760 0.216 Uiso 1 1 calc R U . . .
H1B H -0.014737 -0.269242 0.644673 0.216 Uiso 1 1 calc R U . . .
H1C H 0.147874 -0.214673 0.678170 0.216 Uiso 1 1 calc R U . . .
C19 C 0.9887(6) 0.1752(5) 0.9913(3) 0.1117(15) Uani 1 1 d . . . . .
H19A H 1.016599 0.117468 1.030808 0.168 Uiso 1 1 calc R U . . .
H19B H 1.046128 0.242204 1.020272 0.168 Uiso 1 1 calc R U . . .
H19C H 0.886078 0.183215 0.984737 0.168 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 C7 1.383(3) . ?
O1 C12 1.383(3) . ?
O2 C26 1.214(3) . ?
O3 C29 1.364(3) . ?
O3 H3 0.8200 . ?
N4 C27 1.269(3) . ?
N4 N3 1.376(2) . ?
N3 C26 1.372(3) . ?
N3 C10 1.494(3) . ?
O4 C30 1.359(3) . ?
O4 C31 1.418(4) . ?
C11 C12 1.373(3) . ?
C11 C14 1.405(3) . ?
C11 C10 1.516(3) . ?
C20 C21 1.380(3) . ?
C20 C25 1.380(3) . ?
C20 C10 1.518(3) . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C12 C13 1.388(3) . ?
N1 C17 1.374(3) . ?
N1 C18 1.466(4) . ?
C9 C4 1.378(3) . ?
C9 C8 1.406(3) . ?
C9 H9 0.9300 . ?
C26 C25 1.478(3) . ?
C13 C17 1.394(3) . ?
C13 H13 0.9300 . ?
C17 C15 1.420(3) . ?
C15 C16 1.509(3) . ?
C25 C24 1.390(3) . ?
C8 C7 1.374(3) . ?
C8 C10 1.515(3) . ?
N2 C3 1.388(3) . ?
N2 C2 1.441(5) . ?
C7 C6 1.390(3) . ?
C4 C3 1.412(4) . ?
C4 C5 1.502(3) . ?
C34 C33 1.369(4) . ?
C34 C28 1.399(3) . ?
C34 H34 0.9300 . ?
C28 C29 1.397(3) . ?
C28 C27 1.458(3) . ?
C27 H27 0.9300 . ?
C21 C22 1.397(4) . ?
C21 H21 0.9300 . ?
C29 C30 1.405(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 C3 1.391(4) . ?
C6 H6 0.9300 . ?
C24 C23 1.380(4) . ?
C24 H24 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C33 C32 1.388(4) . ?
C33 C35 1.528(4) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C30 C32 1.378(4) . ?
C23 H23 0.9300 . ?
C32 H32 0.9300 . ?
C35 C36 1.465(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.291(5) . ?
C36 H013 0.9300 . ?
C37 H37B 0.9300 . ?
C37 H37A 0.9300 . ?
C18 C19 1.451(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C2 C1 1.465(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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 O1 C12 117.92(17) . . ?
C29 O3 H3 109.5 . . ?
C27 N4 N3 121.37(19) . . ?
C26 N3 N4 129.50(18) . . ?
C26 N3 C10 115.33(17) . . ?
N4 N3 C10 115.14(16) . . ?
C30 O4 C31 116.8(2) . . ?
C12 C11 C14 117.0(2) . . ?
C12 C11 C10 122.19(18) . . ?
C14 C11 C10 120.81(18) . . ?
C21 C20 C25 120.8(2) . . ?
C21 C20 C10 128.6(2) . . ?
C25 C20 C10 110.60(18) . . ?
C15 C14 C11 123.2(2) . . ?
C15 C14 H14 118.4 . . ?
C11 C14 H14 118.4 . . ?
C11 C12 O1 123.37(19) . . ?
C11 C12 C13 122.0(2) . . ?
O1 C12 C13 114.65(19) . . ?
C17 N1 C18 123.1(2) . . ?
C4 C9 C8 123.6(2) . . ?
C4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
O2 C26 N3 126.4(2) . . ?
O2 C26 C25 129.1(2) . . ?
N3 C26 C25 104.55(18) . . ?
C12 C13 C17 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C17 C13 H13 119.8 . . ?
N1 C17 C13 121.9(2) . . ?
N1 C17 C15 119.4(2) . . ?
C13 C17 C15 118.7(2) . . ?
C14 C15 C17 118.7(2) . . ?
C14 C15 C16 120.7(2) . . ?
C17 C15 C16 120.6(2) . . ?
C20 C25 C24 121.6(2) . . ?
C20 C25 C26 110.10(19) . . ?
C24 C25 C26 128.3(2) . . ?
C7 C8 C9 116.7(2) . . ?
C7 C8 C10 121.96(19) . . ?
C9 C8 C10 121.35(19) . . ?
C3 N2 C2 123.2(3) . . ?
C8 C7 O1 123.59(19) . . ?
C8 C7 C6 121.8(2) . . ?
O1 C7 C6 114.6(2) . . ?
C9 C4 C3 118.0(2) . . ?
C9 C4 C5 121.0(2) . . ?
C3 C4 C5 121.0(2) . . ?
C33 C34 C28 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
C28 C34 H34 119.1 . . ?
N3 C10 C8 110.83(17) . . ?
N3 C10 C11 109.50(16) . . ?
C8 C10 C11 110.55(17) . . ?
N3 C10 C20 99.40(16) . . ?
C8 C10 C20 113.55(17) . . ?
C11 C10 C20 112.47(17) . . ?
C29 C28 C34 118.9(2) . . ?
C29 C28 C27 122.2(2) . . ?
C34 C28 C27 118.9(2) . . ?
N4 C27 C28 119.9(2) . . ?
N4 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
O3 C29 C28 122.7(2) . . ?
O3 C29 C30 117.9(2) . . ?
C28 C29 C30 119.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C6 C3 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C3 C6 H6 119.8 . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C34 C33 C32 118.7(2) . . ?
C34 C33 C35 120.3(3) . . ?
C32 C33 C35 121.0(2) . . ?
N2 C3 C6 121.5(3) . . ?
N2 C3 C4 119.1(2) . . ?
C6 C3 C4 119.3(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O4 C30 C32 125.5(2) . . ?
O4 C30 C29 114.9(2) . . ?
C32 C30 C29 119.5(2) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C30 C32 C33 121.5(2) . . ?
C30 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C36 C35 C33 112.2(3) . . ?
C36 C35 H35A 109.2 . . ?
C33 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C33 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 126.2(4) . . ?
C37 C36 H013 116.9 . . ?
C35 C36 H013 116.9 . . ?
C36 C37 H37B 120.0 . . ?
C36 C37 H37A 120.0 . . ?
H37B C37 H37A 120.0 . . ?
C19 C18 N1 112.3(4) . . ?
C19 C18 H18A 109.1 . . ?
N1 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
N1 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N2 C2 C1 114.8(4) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.055



