# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_TRY_a
_database_code_depnum_ccdc_archive 'CCDC 2196195'
loop_
_audit_author_name
_audit_author_address
'Rishukumar panday'
;IISER PUNE
India
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H13 Br N2 O2'
_chemical_formula_weight         357.19

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'
Br Br -0.2901 2.4595 '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                   9.348(2)
_cell_length_b                   9.793(2)
_cell_length_c                   16.366(4)
_cell_angle_alpha                87.493(6)
_cell_angle_beta                 87.318(6)
_cell_angle_gamma                84.676(6)
_cell_volume                     1489.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4274
_cell_measurement_theta_min      2.090
_cell_measurement_theta_max      25.062

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.593
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             720.0
_exptl_transmission_factor_min   0.847
_exptl_transmission_factor_max   0.895
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35618
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_full        25.062
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5267
_reflns_number_gt                4274
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0452P)²] 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         5267
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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
C1 C 0.5390(3) 0.6239(2) 0.87169(15) 0.0149(5) Uani 1 1 d . . . . .
H1 H 0.5619 0.6335 0.9270 0.018 Uiso 1 1 calc R U . . .
O1 O 0.35107(19) 0.87235(17) 0.92352(10) 0.0234(4) Uani 1 1 d . . . . .
Br1 Br 1.06852(3) 0.07019(2) 0.88790(2) 0.01975(9) Uani 1 1 d . . . . .
C2 C 0.4418(3) 0.7081(2) 0.82721(14) 0.0152(5) Uani 1 1 d . . . . .
O2 O 0.1463(2) 0.83961(18) 0.46779(11) 0.0254(4) Uani 1 1 d . . . . .
Br2 Br 1.08653(3) -0.44276(2) 0.87771(2) 0.02383(9) Uani 1 1 d . . . . .
C3 C 0.4462(3) 0.6509(2) 0.74856(15) 0.0153(5) Uani 1 1 d . . . . .
O3 O 0.36190(19) 0.35418(18) 0.93509(10) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.16532(19) 0.34713(19) 0.47642(10) 0.0260(4) Uani 1 1 d . . . . .
C4 C 0.5538(2) 0.1105(2) 0.87887(14) 0.0140(5) Uani 1 1 d . . . . .
H4 H 0.5710 0.1127 0.9355 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4550(3) 0.1963(2) 0.83582(14) 0.0145(5) Uani 1 1 d . . . . .
C6 C 0.4705(3) 0.1522(2) 0.75395(15) 0.0144(5) Uani 1 1 d . . . . .
N007 N 0.6204(2) 0.02353(19) 0.82507(12) 0.0141(4) Uani 1 1 d . . . . .
N008 N 0.5389(2) 0.5401(2) 0.74509(12) 0.0166(5) Uani 1 1 d . . . . .
N009 N 0.5950(2) 0.5254(2) 0.82166(12) 0.0153(5) Uani 1 1 d . . . . .
N00A N 0.5710(2) 0.0481(2) 0.74737(12) 0.0161(5) Uani 1 1 d . . . . .
C1C C 0.3656(3) 0.7021(2) 0.67620(15) 0.0169(6) Uani 1 1 d . . . . .
C2C C 0.2894(3) 0.6161(3) 0.63265(15) 0.0211(6) Uani 1 1 d . . . . .
H2C H 0.2882 0.5223 0.6500 0.025 Uiso 1 1 calc R U . . .
C3C C 0.2152(3) 0.6647(3) 0.56448(16) 0.0237(6) Uani 1 1 d . . . . .
H3C H 0.1618 0.6051 0.5363 0.028 Uiso 1 1 calc R U . . .
C4C C 0.2191(3) 0.8012(3) 0.53721(15) 0.0195(6) Uani 1 1 d . . . . .
C5C C 0.2948(3) 0.8887(3) 0.57972(15) 0.0210(6) Uani 1 1 d . . . . .
H5C H 0.2974 0.9821 0.5618 0.025 Uiso 1 1 calc R U . . .
C6C C 0.3665(3) 0.8384(2) 0.64862(15) 0.0207(6) Uani 1 1 d . . . . .
H6C H 0.4177 0.8987 0.6778 0.025 Uiso 1 1 calc R U . . .
C11C C 0.3927(3) 0.2057(2) 0.68104(15) 0.0157(5) Uani 1 1 d . . . . .
C12C C 0.4670(3) 0.2322(2) 0.60720(15) 0.0192(6) Uani 1 1 d . . . . .
H12C H 0.5690 0.2177 0.6044 0.023 Uiso 1 1 calc R U . . .
C13C C 0.3959(3) 0.2793(2) 0.53774(15) 0.0210(6) Uani 1 1 d . . . . .
H13C H 0.4489 0.2974 0.4881 0.025 Uiso 1 1 calc R U . . .
C14C C 0.2467(3) 0.2998(2) 0.54097(15) 0.0193(6) Uani 1 1 d . . . . .
C15C C 0.1704(3) 0.2730(2) 0.61429(15) 0.0198(6) Uani 1 1 d . . . . .
H15C H 0.0684 0.2862 0.6167 0.024 Uiso 1 1 calc R U . . .
C16C C 0.2427(3) 0.2274(2) 0.68318(15) 0.0180(6) Uani 1 1 d . . . . .
H16C H 0.1896 0.2104 0.7330 0.022 Uiso 1 1 calc R U . . .
C1N C 0.7036(2) 0.4167(2) 0.83785(15) 0.0149(5) Uani 1 1 d . . . . .
C2N C 0.7680(3) 0.3435(2) 0.77264(15) 0.0167(6) Uani 1 1 d . . . . .
H2N H 0.7386 0.3651 0.7184 0.020 Uiso 1 1 calc R U . . .
C3N C 0.8751(3) 0.2389(2) 0.78745(15) 0.0176(6) Uani 1 1 d . . . . .
H3N H 0.9208 0.1893 0.7433 0.021 Uiso 1 1 calc R U . . .
C4N C 0.9152(3) 0.2070(2) 0.86706(15) 0.0157(5) Uani 1 1 d . . . . .
C5N C 0.8482(3) 0.2772(2) 0.93219(15) 0.0171(6) Uani 1 1 d . . . . .
H5N H 0.8751 0.2534 0.9866 0.020 Uiso 1 1 calc R U . . .
C6N C 0.7418(3) 0.3820(2) 0.91726(15) 0.0167(5) Uani 1 1 d . . . . .
H6N H 0.6950 0.4303 0.9616 0.020 Uiso 1 1 calc R U . . .
C11N C 0.7295(3) -0.0858(2) 0.83870(15) 0.0158(5) Uani 1 1 d . . . . .
C12N C 0.8104(3) -0.1374(3) 0.77188(16) 0.0225(6) Uani 1 1 d . . . . .
H12N H 0.7926 -0.0999 0.7184 0.027 Uiso 1 1 calc R U . . .
C13N C 0.9171(3) -0.2436(3) 0.78307(16) 0.0245(6) Uani 1 1 d . . . . .
H13N H 0.9744 -0.2782 0.7378 0.029 Uiso 1 1 calc R U . . .
C14N C 0.9390(3) -0.2986(2) 0.86163(15) 0.0174(6) Uani 1 1 d . . . . .
C15N C 0.8576(3) -0.2494(2) 0.92782(15) 0.0183(6) Uani 1 1 d . . . . .
H15N H 0.8736 -0.2889 0.9810 0.022 Uiso 1 1 calc R U . . .
C16N C 0.7520(3) -0.1419(2) 0.91693(15) 0.0160(5) Uani 1 1 d . . . . .
H16N H 0.6957 -0.1070 0.9625 0.019 Uiso 1 1 calc R U . . .
C1O C 0.3490(3) 0.8250(2) 0.85625(15) 0.0186(6) Uani 1 1 d . . . . .
H1O H 0.2811 0.8678 0.8196 0.022 Uiso 1 1 calc R U . . .
C2O C 0.3670(3) 0.3148(2) 0.86529(15) 0.0182(6) Uani 1 1 d . . . . .
H2O H 0.3082 0.3663 0.8270 0.022 Uiso 1 1 calc R U . . .
C1T C 0.1513(3) 0.9776(3) 0.43671(16) 0.0299(7) Uani 1 1 d . . . . .
H1TA H 0.2501 0.9925 0.4183 0.045 Uiso 1 1 calc R U . . .
H1TB H 0.1192 1.0410 0.4800 0.045 Uiso 1 1 calc R U . . .
H1TC H 0.0880 0.9941 0.3905 0.045 Uiso 1 1 calc R U . . .
C2T C 0.2402(3) 0.3843(3) 0.40204(15) 0.0347(7) Uani 1 1 d . . . . .
H2TA H 0.2954 0.3028 0.3803 0.052 Uiso 1 1 calc R U . . .
H2TB H 0.3059 0.4533 0.4127 0.052 Uiso 1 1 calc R U . . .
H2TC H 0.1709 0.4223 0.3621 0.052 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
C1 N009 1.345(3) . ?
C1 C2 1.381(3) . ?
C1 H1 0.9500 . ?
O1 C1O 1.215(3) . ?
Br1 C4N 1.901(2) . ?
C2 C3 1.423(3) . ?
C2 C1O 1.454(3) . ?
O2 C4C 1.372(3) . ?
O2 C1T 1.427(3) . ?
Br2 C14N 1.899(2) . ?
C3 N008 1.326(3) . ?
C3 C1C 1.478(3) . ?
O3 C2O 1.219(3) . ?
O4 C14C 1.370(3) . ?
O4 C2T 1.426(3) . ?
C4 N007 1.343(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(3) . ?
C5 C2O 1.446(3) . ?
C6 N00A 1.325(3) . ?
C6 C11C 1.478(3) . ?
N007 N00A 1.377(3) . ?
N007 C11N 1.426(3) . ?
N008 N009 1.377(3) . ?
N009 C1N 1.427(3) . ?
C1C C6C 1.391(3) . ?
C1C C2C 1.392(3) . ?
C2C C3C 1.384(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.394(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.389(3) . ?
C5C C6C 1.388(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C11C C12C 1.392(3) . ?
C11C C16C 1.398(3) . ?
C12C C13C 1.383(3) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.389(3) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.395(3) . ?
C15C C16C 1.378(3) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C1N C6N 1.384(3) . ?
C1N C2N 1.394(3) . ?
C2N C3N 1.386(3) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.387(3) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.386(3) . ?
C5N C6N 1.384(3) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C11N C12N 1.387(3) . ?
C11N C16N 1.388(3) . ?
C12N C13N 1.385(4) . ?
C12N H12N 0.9500 . ?
C13N C14N 1.389(3) . ?
C13N H13N 0.9500 . ?
C14N C15N 1.373(3) . ?
C15N C16N 1.385(3) . ?
C15N H15N 0.9500 . ?
C16N H16N 0.9500 . ?
C1O H1O 0.9500 . ?
C2O H2O 0.9500 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?

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
N009 C1 C2 106.8(2) . . ?
N009 C1 H1 126.6 . . ?
C2 C1 H1 126.6 . . ?
C1 C2 C3 105.1(2) . . ?
C1 C2 C1O 127.2(2) . . ?
C3 C2 C1O 127.6(2) . . ?
C4C O2 C1T 117.6(2) . . ?
N008 C3 C2 111.0(2) . . ?
N008 C3 C1C 120.9(2) . . ?
C2 C3 C1C 128.1(2) . . ?
C14C O4 C2T 117.2(2) . . ?
N007 C4 C5 106.8(2) . . ?
N007 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
C4 C5 C6 105.1(2) . . ?
C4 C5 C2O 127.5(2) . . ?
C6 C5 C2O 127.1(2) . . ?
N00A C6 C5 110.9(2) . . ?
N00A C6 C11C 119.8(2) . . ?
C5 C6 C11C 129.3(2) . . ?
C4 N007 N00A 112.15(19) . . ?
C4 N007 C11N 129.0(2) . . ?
N00A N007 C11N 118.85(19) . . ?
C3 N008 N009 104.75(19) . . ?
C1 N009 N008 112.34(19) . . ?
C1 N009 C1N 128.4(2) . . ?
N008 N009 C1N 119.18(19) . . ?
C6 N00A N007 105.11(19) . . ?
C6C C1C C2C 118.0(2) . . ?
C6C C1C C3 120.4(2) . . ?
C2C C1C C3 121.6(2) . . ?
C3C C2C C1C 121.2(2) . . ?
C3C C2C H2C 119.4 . . ?
C1C C2C H2C 119.4 . . ?
C2C C3C C4C 119.9(2) . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
O2 C4C C5C 124.1(2) . . ?
O2 C4C C3C 116.1(2) . . ?
C5C C4C C3C 119.8(2) . . ?
C6C C5C C4C 119.3(2) . . ?
C6C C5C H5C 120.3 . . ?
C4C C5C H5C 120.3 . . ?
C5C C6C C1C 121.8(2) . . ?
C5C C6C H6C 119.1 . . ?
C1C C6C H6C 119.1 . . ?
C12C C11C C16C 118.0(2) . . ?
C12C C11C C6 120.7(2) . . ?
C16C C11C C6 121.3(2) . . ?
C13C C12C C11C 121.6(2) . . ?
C13C C12C H12C 119.2 . . ?
C11C C12C H12C 119.2 . . ?
C12C C13C C14C 119.6(2) . . ?
C12C C13C H13C 120.2 . . ?
C14C C13C H13C 120.2 . . ?
O4 C14C C13C 124.7(2) . . ?
O4 C14C C15C 115.7(2) . . ?
C13C C14C C15C 119.6(2) . . ?
C16C C15C C14C 120.2(2) . . ?
C16C C15C H15C 119.9 . . ?
C14C C15C H15C 119.9 . . ?
C15C C16C C11C 121.1(2) . . ?
C15C C16C H16C 119.5 . . ?
C11C C16C H16C 119.5 . . ?
C6N C1N C2N 120.5(2) . . ?
C6N C1N N009 120.5(2) . . ?
C2N C1N N009 119.0(2) . . ?
C3N C2N C1N 119.5(2) . . ?
C3N C2N H2N 120.2 . . ?
C1N C2N H2N 120.2 . . ?
C2N C3N C4N 119.6(2) . . ?
C2N C3N H3N 120.2 . . ?
C4N C3N H3N 120.2 . . ?
C5N C4N C3N 120.9(2) . . ?
C5N C4N Br1 118.96(19) . . ?
C3N C4N Br1 120.12(18) . . ?
C6N C5N C4N 119.4(2) . . ?
C6N C5N H5N 120.3 . . ?
C4N C5N H5N 120.3 . . ?
C1N C6N C5N 120.1(2) . . ?
C1N C6N H6N 120.0 . . ?
C5N C6N H6N 120.0 . . ?
C12N C11N C16N 120.5(2) . . ?
C12N C11N N007 118.6(2) . . ?
C16N C11N N007 120.8(2) . . ?
C13N C12N C11N 120.0(2) . . ?
C13N C12N H12N 120.0 . . ?
C11N C12N H12N 120.0 . . ?
C12N C13N C14N 118.9(2) . . ?
C12N C13N H13N 120.6 . . ?
C14N C13N H13N 120.6 . . ?
C15N C14N C13N 121.3(2) . . ?
C15N C14N Br2 119.52(19) . . ?
C13N C14N Br2 119.16(19) . . ?
C14N C15N C16N 119.9(2) . . ?
C14N C15N H15N 120.0 . . ?
C16N C15N H15N 120.0 . . ?
C15N C16N C11N 119.3(2) . . ?
C15N C16N H16N 120.3 . . ?
C11N C16N H16N 120.3 . . ?
O1 C1O C2 125.4(2) . . ?
O1 C1O H1O 117.3 . . ?
C2 C1O H1O 117.3 . . ?
O3 C2O C5 125.5(2) . . ?
O3 C2O H2O 117.2 . . ?
C5 C2O H2O 117.2 . . ?
O2 C1T H1TA 109.5 . . ?
O2 C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
O2 C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
O4 C2T H2TA 109.5 . . ?
O4 C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
O4 C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_SC-4_SC-4
_database_code_depnum_ccdc_archive 'CCDC 2235766'
loop_
_audit_author_name
_audit_author_address
'Manish Rana'
;jamia millia islamia 
India
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C23 H18 N2 O2'
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.41
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   21.54552(17)
_cell_length_b                   7.38135(7)
_cell_length_c                   22.77667(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.0921(8)
_cell_angle_gamma                90
_cell_volume                     3554.62(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9110
_cell_measurement_theta_min      2.2770
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3244
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492.6451
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36401
_diffrn_reflns_theta_full        68.1601
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -25
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -16
_reflns_number_gt                5533
_reflns_number_total             6446
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_refine_diff_density_max         0.1849
_refine_diff_density_min         -0.1355
_refine_diff_density_rms         0.0311
_refine_ls_d_res_high            0.8305
_refine_ls_d_res_low             17.0884
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.0325
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.5531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1031
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C17(H17), C16(H16), C14(H14), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C29(H29), C27(H27),
  C26(H26), C40(H40), C39(H39), C37(H37), C36(H36), C46(H46), C45(H45),
 C44(H44), C43(H43), C42(H42), C11(H11), C34(H34), C10(H10), C33(H33)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.78066(4) 0.19554(14) 0.85594(4) 0.0581(3) Uani 1.000000 .
O3 O -0.02113(5) 0.24232(16) 0.43273(4) 0.0683(3) Uani 1.000000 .
O2 O 0.42084(4) 0.27394(17) 0.72126(5) 0.0711(3) Uani 1.000000 .
N2 N 0.57822(4) 0.23179(15) 0.60974(4) 0.0443(2) Uani 1.000000 .
N1 N 0.51811(4) 0.24466(14) 0.57642(4) 0.0435(2) Uani 1.000000 .
N4 N 0.17537(4) 0.39565(15) 0.67670(4) 0.0465(3) Uani 1.000000 .
N3 N 0.23507(4) 0.41833(15) 0.70999(4) 0.0450(2) Uani 1.000000 .
O4 O 0.33252(4) 0.41262(18) 0.56454(4) 0.0762(3) Uani 1.000000 .
C5 C 0.62507(5) 0.21549(17) 0.71590(5) 0.0418(3) Uani 1.000000 .
C8 C 0.57036(5) 0.23060(17) 0.66622(5) 0.0418(3) Uani 1.000000 .
C31 C 0.18334(5) 0.39291(17) 0.62041(5) 0.0442(3) Uani 1.000000 .
C4 C 0.68319(5) 0.29409(19) 0.71236(5) 0.0473(3) Uani 1.000000 .
C12 C 0.50880(5) 0.25054(17) 0.51282(5) 0.0426(3) Uani 1.000000 .
C28 C 0.12912(5) 0.36377(18) 0.57120(5) 0.0450(3) Uani 1.000000 .
C35 C 0.24367(5) 0.42006(17) 0.77361(5) 0.0441(3) Uani 1.000000 .
C2 C 0.72778(6) 0.19681(18) 0.81187(5) 0.0451(3) Uani 1.000000 .
C6 C 0.62064(6) 0.12470(19) 0.76805(5) 0.0488(3) Uani 1.000000 .
C14 C 0.54867(6) 0.30950(19) 0.42400(6) 0.0486(3) Uani 1.000000 .
C11 C 0.47418(6) 0.25218(17) 0.61074(5) 0.0456(3) Uani 1.000000 .
C15 C 0.49108(6) 0.26150(17) 0.38815(5) 0.0443(3) Uani 1.000000 .
C13 C 0.55746(6) 0.30615(19) 0.48551(5) 0.0479(3) Uani 1.000000 .
C9 C 0.50515(5) 0.24460(17) 0.66913(5) 0.0441(3) Uani 1.000000 .
C3 C 0.73368(6) 0.28549(19) 0.75955(6) 0.0502(3) Uani 1.000000 .
C17 C 0.45099(6) 0.20176(19) 0.47834(6) 0.0485(3) Uani 1.000000 .
C34 C 0.27872(6) 0.43121(18) 0.67562(6) 0.0483(3) Uani 1.000000 .
C38 C 0.25890(5) 0.41883(17) 0.89824(5) 0.0444(3) Uani 1.000000 .
C36 C 0.19410(6) 0.46999(19) 0.80039(6) 0.0498(3) Uani 1.000000 .
C32 C 0.24808(6) 0.41528(18) 0.61720(5) 0.0464(3) Uani 1.000000 .
C29 C 0.08034(6) 0.24641(18) 0.57838(6) 0.0482(3) Uani 1.000000 .
C41 C 0.26640(6) 0.41764(17) 0.96448(5) 0.0458(3) Uani 1.000000 .
C27 C 0.12494(6) 0.44797(19) 0.51608(6) 0.0520(3) Uani 1.000000 .
C40 C 0.30130(6) 0.36947(19) 0.80843(6) 0.0505(3) Uani 1.000000 .
C26 C 0.07573(6) 0.4119(2) 0.46878(6) 0.0539(3) Uani 1.000000 .
C7 C 0.67103(6) 0.11490(19) 0.81589(5) 0.0506(3) Uani 1.000000 .
C18 C 0.48266(6) 0.26934(17) 0.32194(5) 0.0466(3) Uani 1.000000 .
C39 C 0.30825(6) 0.36967(19) 0.86990(6) 0.0494(3) Uani 1.000000 .
C37 C 0.20202(6) 0.46922(19) 0.86194(6) 0.0505(3) Uani 1.000000 .
C16 C 0.44233(6) 0.20885(18) 0.41675(6) 0.0483(3) Uani 1.000000 .
C25 C 0.02868(6) 0.2912(2) 0.47650(6) 0.0509(3) Uani 1.000000 .
C23 C 0.42560(6) 0.32274(19) 0.28648(6) 0.0527(3) Uani 1.000000 .
C10 C 0.47702(6) 0.2742(2) 0.72118(6) 0.0522(3) Uani 1.000000 .
C30 C 0.03068(6) 0.2122(2) 0.53205(6) 0.0523(3) Uani 1.000000 .
C42 C 0.32466(6) 0.4484(2) 1.00175(6) 0.0574(4) Uani 1.000000 .
C46 C 0.21480(6) 0.3884(2) 0.99179(6) 0.0565(3) Uani 1.000000 .
C33 C 0.27704(6) 0.3956(2) 0.56543(6) 0.0574(4) Uani 1.000000 .
C19 C 0.53216(7) 0.2272(2) 0.29331(6) 0.0597(4) Uani 1.000000 .
C45 C 0.22047(7) 0.3901(2) 1.05308(6) 0.0624(4) Uani 1.000000 .
C22 C 0.41915(7) 0.3361(2) 0.22536(6) 0.0642(4) Uani 1.000000 .
C44 C 0.27844(7) 0.4201(2) 1.08921(6) 0.0655(4) Uani 1.000000 .
C43 C 0.33042(7) 0.4496(2) 1.06318(6) 0.0680(4) Uani 1.000000 .
C21 C 0.46918(8) 0.2942(2) 0.19773(6) 0.0681(4) Uani 1.000000 .
C20 C 0.52560(8) 0.2387(2) 0.23196(7) 0.0681(4) Uani 1.000000 .
C1 C 0.77528(8) 0.1201(2) 0.91225(6) 0.0699(4) Uani 1.000000 .
C24 C -0.02091(8) 0.3019(3) 0.37372(7) 0.0832(6) Uani 1.000000 .
H7 H 0.66674(6) 0.05356(19) 0.85055(5) 0.0607(4) Uiso 1.000000 R
H6 H 0.58272(6) 0.06864(19) 0.77106(5) 0.0585(4) Uiso 1.000000 R
H4 H 0.68786(5) 0.35337(19) 0.67744(5) 0.0568(4) Uiso 1.000000 R
H3 H 0.77191(6) 0.33937(19) 0.75635(6) 0.0603(4) Uiso 1.000000 R
H17 H 0.41813(6) 0.16437(19) 0.49666(6) 0.0582(4) Uiso 1.000000 R
H16 H 0.40320(6) 0.17790(18) 0.39390(6) 0.0580(4) Uiso 1.000000 R
H14 H 0.58198(6) 0.34466(19) 0.40595(6) 0.0584(4) Uiso 1.000000 R
H13 H 0.59602(6) 0.34121(19) 0.50855(5) 0.0575(4) Uiso 1.000000 R
H19 H 0.57067(7) 0.1903(2) 0.31603(6) 0.0717(4) Uiso 1.000000 R
H20 H 0.55936(8) 0.2090(2) 0.21377(7) 0.0817(5) Uiso 1.000000 R
H21 H 0.46467(8) 0.3034(2) 0.15641(6) 0.0817(5) Uiso 1.000000 R
H22 H 0.38084(7) 0.3736(2) 0.20241(6) 0.0770(5) Uiso 1.000000 R
H23 H 0.39137(6) 0.34975(19) 0.30435(6) 0.0632(4) Uiso 1.000000 R
H30 H -0.00181(6) 0.1355(2) 0.53801(6) 0.0628(4) Uiso 1.000000 R
H29 H 0.08148(6) 0.19041(18) 0.61515(6) 0.0578(4) Uiso 1.000000 R
H27 H 0.15597(6) 0.53066(19) 0.51081(6) 0.0624(4) Uiso 1.000000 R
H26 H 0.07425(6) 0.4684(2) 0.43204(6) 0.0647(4) Uiso 1.000000 R
H40 H 0.33483(6) 0.33582(19) 0.79046(6) 0.0606(4) Uiso 1.000000 R
H39 H 0.34692(6) 0.33611(19) 0.89307(6) 0.0593(4) Uiso 1.000000 R
H37 H 0.16837(6) 0.50337(19) 0.87966(6) 0.0606(4) Uiso 1.000000 R
H36 H 0.15554(6) 0.50398(19) 0.77710(6) 0.0597(4) Uiso 1.000000 R
H46 H 0.17533(6) 0.3670(2) 0.96797(6) 0.0678(4) Uiso 1.000000 R
H45 H 0.18505(7) 0.3709(2) 1.07003(6) 0.0749(5) Uiso 1.000000 R
H44 H 0.28259(7) 0.4205(2) 1.13061(6) 0.0785(5) Uiso 1.000000 R
H43 H 0.36974(7) 0.4706(2) 1.08732(6) 0.0816(5) Uiso 1.000000 R
H42 H 0.36019(6) 0.4683(2) 0.98505(6) 0.0689(4) Uiso 1.000000 R
H11 H 0.43069(6) 0.26094(17) 0.59738(5) 0.0547(4) Uiso 1.000000 R
H34 H 0.32192(6) 0.44791(18) 0.68890(6) 0.0579(4) Uiso 1.000000 R
H10 H 0.50429(6) 0.2950(2) 0.75746(6) 0.0626(4) Uiso 1.000000 R
H33 H 0.25043(6) 0.3671(2) 0.52941(6) 0.0689(4) Uiso 1.000000 R
H1a H 0.7639(6) -0.0055(5) 0.90722(11) 0.1048(7) Uiso 1.000000 GR
H1b H 0.81503(18) 0.1310(15) 0.93954(18) 0.1048(7) Uiso 1.000000 GR
H1c H 0.7432(4) 0.1839(11) 0.9280(3) 0.1048(7) Uiso 1.000000 GR
H24a H -0.0553(4) 0.2462(14) 0.34666(10) 0.1248(8) Uiso 1.000000 GR
H24b H -0.0257(6) 0.4312(4) 0.37176(15) 0.1248(8) Uiso 1.000000 GR
H24c H 0.0184(3) 0.2689(16) 0.3627(2) 0.1248(8) Uiso 1.000000 GR


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 C2 1.3660(14) . ?
O1 C1 1.4233(17) . ?
O3 C25 1.3651(15) . ?
O3 C24 1.4151(18) . ?
O2 C10 1.2107(15) . ?
N2 N1 1.3727(13) . ?
N2 C8 1.3295(15) . ?
N1 C12 1.4243(15) . ?
N1 C11 1.3395(15) . ?
N4 N3 1.3721(13) . ?
N4 C31 1.3260(15) . ?
N3 C35 1.4251(15) . ?
N3 C34 1.3377(16) . ?
O4 C33 1.2061(15) . ?
C5 C8 1.4727(16) . ?
C5 C4 1.3965(16) . ?
C5 C6 1.3830(17) . ?
C8 C9 1.4229(16) . ?
C31 C28 1.4709(16) . ?
C31 C32 1.4204(16) . ?
C4 C3 1.3758(17) . ?
C4 H4 0.9300 . ?
C12 C13 1.3804(17) . ?
C12 C17 1.3863(16) . ?
C28 C29 1.3956(17) . ?
C28 C27 1.3882(18) . ?
C35 C36 1.3782(17) . ?
C35 C40 1.3896(17) . ?
C2 C3 1.3867(17) . ?
C2 C7 1.3828(18) . ?
C6 C7 1.3844(17) . ?
C6 H6 0.9300 . ?
C14 C15 1.3934(17) . ?
C14 C13 1.3774(17) . ?
C14 H14 0.9300 . ?
C11 C9 1.3697(17) . ?
C11 H11 0.9300 . ?
C15 C18 1.4849(17) . ?
C15 C16 1.3936(18) . ?
C13 H13 0.9300 . ?
C9 C10 1.4481(17) . ?
C3 H3 0.9300 . ?
C17 C16 1.3801(17) . ?
C17 H17 0.9300 . ?
C34 C32 1.3718(17) . ?
C34 H34 0.9300 . ?
C38 C41 1.4862(17) . ?
C38 C39 1.3939(17) . ?
C38 C37 1.3908(17) . ?
C36 C37 1.3792(17) . ?
C36 H36 0.9300 . ?
C32 C33 1.4437(18) . ?
C29 C30 1.3739(17) . ?
C29 H29 0.9300 . ?
C41 C42 1.3919(17) . ?
C41 C46 1.3912(18) . ?
C27 C26 1.3842(18) . ?
C27 H27 0.9300 . ?
C40 C39 1.3791(17) . ?
C40 H40 0.9300 . ?
C26 C25 1.3862(19) . ?
C26 H26 0.9300 . ?
C7 H7 0.9300 . ?
C18 C23 1.3917(17) . ?
C18 C19 1.3883(18) . ?
C39 H39 0.9300 . ?
C37 H37 0.9300 . ?
C16 H16 0.9300 . ?
C25 C30 1.3864(19) . ?
C23 C22 1.3759(18) . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
C30 H30 0.9300 . ?
C42 C43 1.3807(19) . ?
C42 H42 0.9300 . ?
C46 C45 1.3777(19) . ?
C46 H46 0.9300 . ?
C33 H33 0.9300 . ?
C19 C20 1.3799(19) . ?
C19 H19 0.9300 . ?
C45 C44 1.375(2) . ?
C45 H45 0.9300 . ?
C22 C21 1.384(2) . ?
C22 H22 0.9300 . ?
C44 C43 1.382(2) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
C21 C20 1.374(2) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 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
C1 O1 C2 117.64(11) . . ?
C24 O3 C25 117.74(12) . . ?
C8 N2 N1 104.65(9) . . ?
C12 N1 N2 119.84(9) . . ?
C11 N1 N2 112.20(10) . . ?
C11 N1 C12 127.96(10) . . ?
C31 N4 N3 104.72(9) . . ?
C35 N3 N4 119.19(9) . . ?
C34 N3 N4 112.03(10) . . ?
C34 N3 C35 128.75(10) . . ?
C4 C5 C8 121.22(11) . . ?
C6 C5 C8 121.28(11) . . ?
C6 C5 C4 117.50(11) . . ?
C5 C8 N2 120.78(10) . . ?
C9 C8 N2 110.82(10) . . ?
C9 C8 C5 128.41(11) . . ?
C28 C31 N4 120.49(10) . . ?
C32 C31 N4 111.05(10) . . ?
C32 C31 C28 128.44(11) . . ?
C3 C4 C5 121.25(11) . . ?
H4 C4 C5 119.37(7) . . ?
H4 C4 C3 119.37(7) . . ?
C13 C12 N1 119.80(10) . . ?
C17 C12 N1 120.24(11) . . ?
C17 C12 C13 119.96(11) . . ?
C29 C28 C31 120.47(11) . . ?
C27 C28 C31 121.84(11) . . ?
C27 C28 C29 117.68(11) . . ?
C36 C35 N3 119.49(10) . . ?
C40 C35 N3 120.33(11) . . ?
C40 C35 C36 120.18(11) . . ?
C3 C2 O1 115.68(11) . . ?
C7 C2 O1 124.85(11) . . ?
C7 C2 C3 119.46(11) . . ?
C7 C6 C5 121.88(11) . . ?
H6 C6 C5 119.06(7) . . ?
H6 C6 C7 119.06(7) . . ?
C13 C14 C15 121.61(11) . . ?
H14 C14 C15 119.20(7) . . ?
H14 C14 C13 119.20(7) . . ?
C9 C11 N1 107.33(10) . . ?
H11 C11 N1 126.33(7) . . ?
H11 C11 C9 126.33(7) . . ?
C18 C15 C14 120.41(11) . . ?
C16 C15 C14 117.60(11) . . ?
C16 C15 C18 121.98(11) . . ?
C14 C13 C12 119.74(11) . . ?
H13 C13 C12 120.13(7) . . ?
H13 C13 C14 120.13(7) . . ?
C11 C9 C8 104.99(10) . . ?
C10 C9 C8 128.43(11) . . ?
C10 C9 C11 125.90(11) . . ?
C2 C3 C4 120.24(11) . . ?
H3 C3 C4 119.88(7) . . ?
H3 C3 C2 119.88(7) . . ?
C16 C17 C12 119.81(11) . . ?
H17 C17 C12 120.10(7) . . ?
H17 C17 C16 120.10(7) . . ?
C32 C34 N3 107.48(10) . . ?
H34 C34 N3 126.26(7) . . ?
H34 C34 C32 126.26(7) . . ?
C39 C38 C41 121.67(11) . . ?
C37 C38 C41 121.09(11) . . ?
C37 C38 C39 117.24(11) . . ?
C37 C36 C35 119.60(11) . . ?
H36 C36 C35 120.20(7) . . ?
H36 C36 C37 120.20(7) . . ?
C34 C32 C31 104.72(11) . . ?
C33 C32 C31 127.83(12) . . ?
C33 C32 C34 126.73(11) . . ?
C30 C29 C28 121.13(12) . . ?
H29 C29 C28 119.44(7) . . ?
H29 C29 C30 119.44(8) . . ?
C42 C41 C38 121.83(11) . . ?
C46 C41 C38 120.97(11) . . ?
C46 C41 C42 117.19(12) . . ?
C26 C27 C28 121.64(12) . . ?
H27 C27 C28 119.18(7) . . ?
H27 C27 C26 119.18(8) . . ?
C39 C40 C35 119.32(11) . . ?
H40 C40 C35 120.34(7) . . ?
H40 C40 C39 120.34(7) . . ?
C25 C26 C27 119.62(12) . . ?
H26 C26 C27 120.19(8) . . ?
H26 C26 C25 120.19(8) . . ?
C6 C7 C2 119.65(11) . . ?
H7 C7 C2 120.18(7) . . ?
H7 C7 C6 120.18(7) . . ?
C23 C18 C15 121.48(11) . . ?
C19 C18 C15 120.89(11) . . ?
C19 C18 C23 117.62(12) . . ?
C40 C39 C38 121.79(11) . . ?
H39 C39 C38 119.10(7) . . ?
H39 C39 C40 119.10(7) . . ?
C36 C37 C38 121.87(11) . . ?
H37 C37 C38 119.07(7) . . ?
H37 C37 C36 119.07(7) . . ?
C17 C16 C15 121.27(11) . . ?
H16 C16 C15 119.37(7) . . ?
H16 C16 C17 119.37(7) . . ?
C26 C25 O3 124.66(12) . . ?
C30 C25 O3 115.94(12) . . ?
C30 C25 C26 119.40(12) . . ?
C22 C23 C18 120.90(13) . . ?
H23 C23 C18 119.55(8) . . ?
H23 C23 C22 119.55(8) . . ?
C9 C10 O2 125.24(13) . . ?
H10 C10 O2 117.38(8) . . ?
H10 C10 C9 117.38(7) . . ?
C25 C30 C29 120.44(12) . . ?
H30 C30 C29 119.78(8) . . ?
H30 C30 C25 119.78(8) . . ?
C43 C42 C41 120.92(13) . . ?
H42 C42 C41 119.54(8) . . ?
H42 C42 C43 119.54(8) . . ?
C45 C46 C41 121.92(12) . . ?
H46 C46 C41 119.04(8) . . ?
H46 C46 C45 119.04(8) . . ?
C32 C33 O4 126.05(13) . . ?
H33 C33 O4 116.97(8) . . ?
H33 C33 C32 116.97(7) . . ?
C20 C19 C18 121.57(13) . . ?
H19 C19 C18 119.22(8) . . ?
H19 C19 C20 119.22(9) . . ?
C44 C45 C46 120.08(13) . . ?
H45 C45 C46 119.96(8) . . ?
H45 C45 C44 119.96(8) . . ?
C21 C22 C23 120.55(13) . . ?
H22 C22 C23 119.73(8) . . ?
H22 C22 C21 119.73(8) . . ?
C43 C44 C45 119.11(13) . . ?
H44 C44 C45 120.44(8) . . ?
H44 C44 C43 120.44(8) . . ?
C44 C43 C42 120.76(13) . . ?
H43 C43 C42 119.62(8) . . ?
H43 C43 C44 119.62(8) . . ?
C20 C21 C22 119.35(13) . . ?
H21 C21 C22 120.32(8) . . ?
H21 C21 C20 120.32(9) . . ?
C21 C20 C19 120.01(14) . . ?
H20 C20 C19 120.00(9) . . ?
H20 C20 C21 120.00(9) . . ?
H1a C1 O1 109.5 . . ?
H1b C1 O1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 O1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H24a C24 O3 109.5 . . ?
H24b C24 O3 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 O3 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
