# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_4n
_database_code_depnum_ccdc_archive 'CCDC 2320548'
loop_
_audit_author_name
_audit_author_address
'Mousumi Deb'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 N5 O3'
_chemical_formula_sum            'C18 H17 N5 O3'
_chemical_formula_weight         351.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0154(5)
_cell_length_b                   6.8065(2)
_cell_length_c                   20.5824(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.985(3)
_cell_angle_gamma                90
_cell_volume                     1752.88(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7200
_cell_measurement_theta_min      2.1540
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0606
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  20.00   1.00   45.00    --   14.53  77.00-120.00   30
  2  ω    -47.00  58.00   1.00   45.00    --   14.53   0.00  60.00  105
  3  ω     35.00  75.00   1.00   45.00    --   14.53-137.00  50.00   40
  4  ω    -41.00  10.00   1.00   45.00    --  -16.64 -77.00-150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0428500000
_diffrn_orient_matrix_UB_12      -0.0141999000
_diffrn_orient_matrix_UB_13      -0.0295211000
_diffrn_orient_matrix_UB_21      0.0065619000
_diffrn_orient_matrix_UB_22      -0.1032171000
_diffrn_orient_matrix_UB_23      0.0036935000
_diffrn_orient_matrix_UB_31      -0.0365373000
_diffrn_orient_matrix_UB_32      -0.0019159000
_diffrn_orient_matrix_UB_33      0.0199875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2438
_reflns_number_total             3996
_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       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      0.931
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_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:
 C5(H5), C11(H11), C5A(H5A), C7(H7), C7A(H7A), C4A(H4A)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.55142(10) 0.6734(2) 0.92685(5) 0.0529(4) Uani 1 1 d . . . . .
O2 O 0.47230(9) 1.0354(2) 0.90029(6) 0.0513(4) Uani 1 1 d . . . . .
N1 N 0.47895(10) 0.5405(2) 0.68711(6) 0.0354(3) Uani 1 1 d . . . . .
N2 N 0.41437(10) 0.5740(2) 0.62337(6) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.38286(11) 1.1541(2) 0.77288(6) 0.0628(4) Uani 1 1 d . . . . .
N4 N 0.51211(10) 0.2979(2) 0.62630(6) 0.0383(4) Uani 1 1 d . . . . .
N3A N 0.24706(11) 0.2736(2) 0.31383(6) 0.0450(4) Uani 1 1 d . . . . .
N1A N 0.36583(12) 0.0581(3) 0.37206(7) 0.0471(4) Uani 1 1 d . . . . .
C3 C 0.43746(12) 0.4247(3) 0.58878(7) 0.0332(4) Uani 1 1 d . . . . .
C9A C 0.28556(12) 0.3379(3) 0.38039(7) 0.0343(4) Uani 1 1 d . . . . .
C6 C 0.47582(12) 0.6658(3) 0.74197(7) 0.0344(4) Uani 1 1 d . . . . .
C6A C 0.38543(12) 0.3943(3) 0.51640(7) 0.0327(4) Uani 1 1 d . . . . .
C5 C 0.53608(12) 0.3770(3) 0.68720(7) 0.0382(4) Uani 1 1 d . . . . .
H5 H 0.585794 0.326169 0.724929 0.046 Uiso 1 1 calc R U . . .
C8A C 0.35991(12) 0.2033(3) 0.41708(7) 0.0349(4) Uani 1 1 d . . . . .
C10 C 0.51378(13) 0.7231(3) 0.86041(7) 0.0374(4) Uani 1 1 d . . . . .
C9 C 0.47000(13) 0.9100(3) 0.84772(8) 0.0378(4) Uani 1 1 d . . . . .
C11 C 0.51685(13) 0.5980(3) 0.80730(7) 0.0385(4) Uani 1 1 d . . . . .
H11 H 0.545697 0.472458 0.815611 0.046 Uiso 1 1 calc R U . . .
C5A C 0.31177(13) 0.5317(3) 0.47946(8) 0.0406(4) Uani 1 1 d . . . . .
H5A H 0.296636 0.643620 0.501077 0.049 Uiso 1 1 calc R U . . .
C7 C 0.43052(13) 0.8489(3) 0.72770(8) 0.0401(4) Uani 1 1 d . . . . .
H7 H 0.402893 0.890088 0.683212 0.048 Uiso 1 1 calc R U . . .
C8 C 0.42687(13) 0.9708(3) 0.78099(8) 0.0400(4) Uani 1 1 d . . . . .
C7A C 0.41009(13) 0.2290(3) 0.48538(7) 0.0398(4) Uani 1 1 d . . . . .
H7A H 0.458859 0.137157 0.509391 0.048 Uiso 1 1 calc R U . . .
C4A C 0.26140(14) 0.5044(3) 0.41181(8) 0.0438(5) Uani 1 1 d . . . . .
H4A H 0.212299 0.595771 0.387854 0.053 Uiso 1 1 calc R U . . .
C2A C 0.29766(15) 0.1090(3) 0.31213(8) 0.0467(5) Uani 1 1 d . . . . .
H2A H 0.2886(13) 0.024(3) 0.2739(9) 0.056 Uiso 1 1 d . U . . .
C14 C 0.30531(16) 1.1954(3) 0.71119(10) 0.0639(6) Uani 1 1 d . . . . .
H14A H 0.337745 1.187810 0.674641 0.096 Uiso 1 1 calc R U . . .
H14B H 0.277223 1.325076 0.712959 0.096 Uiso 1 1 calc R U . . .
H14C H 0.248366 1.101243 0.704126 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6009(2) 0.4876(3) 0.94316(10) 0.0755(7) Uani 1 1 d . . . . .
H12A H 0.661718 0.478986 0.925408 0.113 Uiso 1 1 calc R U . . .
H12B H 0.550873 0.385794 0.923739 0.113 Uiso 1 1 calc R U . . .
H12C H 0.623812 0.472281 0.991370 0.113 Uiso 1 1 calc R U . . .
C13 C 0.38084(17) 1.0282(4) 0.92522(10) 0.0824(8) Uani 1 1 d . . . . .
H13A H 0.319677 1.075500 0.891153 0.124 Uiso 1 1 calc R U . . .
H13B H 0.392560 1.109093 0.964794 0.124 Uiso 1 1 calc R U . . .
H13C H 0.368482 0.895087 0.936550 0.124 Uiso 1 1 calc R U . . .
H1A H 0.4046(15) -0.052(3) 0.3786(9) 0.057(6) Uiso 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 C10 1.3621(18) . ?
O1 C12 1.417(2) . ?
O2 C9 1.3720(19) . ?
O2 C13 1.421(2) . ?
N1 N2 1.3683(16) . ?
N1 C6 1.4247(19) . ?
N1 C5 1.338(2) . ?
N2 C3 1.322(2) . ?
O3 C8 1.364(2) . ?
O3 C14 1.416(2) . ?
N4 C3 1.368(2) . ?
N4 C5 1.3202(18) . ?
N3A C9A 1.3934(18) . ?
N3A C2A 1.305(2) . ?
N1A C8A 1.371(2) . ?
N1A C2A 1.351(2) . ?
N1A H1A 0.892(19) . ?
C3 C6A 1.4715(19) . ?
C9A C8A 1.394(2) . ?
C9A C4A 1.383(2) . ?
C6 C11 1.382(2) . ?
C6 C7 1.375(2) . ?
C6A C5A 1.404(2) . ?
C6A C7A 1.375(2) . ?
C5 H5 0.9300 . ?
C8A C7A 1.3884(19) . ?
C10 C9 1.389(2) . ?
C10 C11 1.395(2) . ?
C9 C8 1.395(2) . ?
C11 H11 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.378(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(2) . ?
C7A H7A 0.9300 . ?
C4A H4A 0.9300 . ?
C2A H2A 0.956(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C10 O1 C12 118.26(14) . . ?
C9 O2 C13 115.14(14) . . ?
N2 N1 C6 121.06(13) . . ?
C5 N1 N2 109.54(12) . . ?
C5 N1 C6 129.35(13) . . ?
C3 N2 N1 102.55(13) . . ?
C8 O3 C14 117.59(15) . . ?
C5 N4 C3 102.94(14) . . ?
C2A N3A C9A 104.38(14) . . ?
C8A N1A H1A 129.6(12) . . ?
C2A N1A C8A 106.67(16) . . ?
C2A N1A H1A 123.8(12) . . ?
N2 C3 N4 114.36(13) . . ?
N2 C3 C6A 122.95(14) . . ?
N4 C3 C6A 122.68(14) . . ?
N3A C9A C8A 109.53(15) . . ?
C4A C9A N3A 130.58(15) . . ?
C4A C9A C8A 119.89(14) . . ?
C11 C6 N1 118.90(15) . . ?
C7 C6 N1 118.52(14) . . ?
C7 C6 C11 122.58(15) . . ?
C5A C6A C3 120.66(15) . . ?
C7A C6A C3 118.96(14) . . ?
C7A C6A C5A 120.38(14) . . ?
N1 C5 H5 124.7 . . ?
N4 C5 N1 110.61(14) . . ?
N4 C5 H5 124.7 . . ?
N1A C8A C9A 105.51(13) . . ?
N1A C8A C7A 132.56(16) . . ?
C7A C8A C9A 121.92(15) . . ?
O1 C10 C9 115.56(14) . . ?
O1 C10 C11 123.74(16) . . ?
C9 C10 C11 120.70(15) . . ?
O2 C9 C10 120.18(15) . . ?
O2 C9 C8 120.49(16) . . ?
C10 C9 C8 119.30(15) . . ?
C6 C11 C10 118.15(16) . . ?
C6 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A C6A 121.40(16) . . ?
C4A C5A H5A 119.3 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.63(15) . . ?
C8 C7 H7 120.7 . . ?
O3 C8 C9 115.67(15) . . ?
O3 C8 C7 123.72(16) . . ?
C7 C8 C9 120.61(17) . . ?
C6A C7A C8A 117.92(15) . . ?
C6A C7A H7A 121.0 . . ?
C8A C7A H7A 121.0 . . ?
C9A C4A H4A 120.8 . . ?
C5A C4A C9A 118.48(16) . . ?
C5A C4A H4A 120.8 . . ?
N3A C2A N1A 113.91(16) . . ?
N3A C2A H2A 126.2(11) . . ?
N1A C2A H2A 119.9(11) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
O1 C10 C9 O2 3.8(2) . . . . ?
O1 C10 C9 C8 -178.24(15) . . . . ?
O1 C10 C11 C6 179.89(15) . . . . ?
O2 C9 C8 O3 -3.8(2) . . . . ?
O2 C9 C8 C7 175.90(15) . . . . ?
N1 N2 C3 N4 0.26(17) . . . . ?
N1 N2 C3 C6A 178.79(14) . . . . ?
N1 C6 C11 C10 179.60(14) . . . . ?
N1 C6 C7 C8 179.66(14) . . . . ?
N2 N1 C6 C11 161.15(14) . . . . ?
N2 N1 C6 C7 -17.9(2) . . . . ?
N2 N1 C5 N4 -0.53(19) . . . . ?
N2 C3 C6A C5A 3.6(2) . . . . ?
N2 C3 C6A C7A -176.39(16) . . . . ?
N4 C3 C6A C5A -177.95(15) . . . . ?
N4 C3 C6A C7A 2.0(2) . . . . ?
N3A C9A C8A N1A 0.07(18) . . . . ?
N3A C9A C8A C7A -178.98(16) . . . . ?
N3A C9A C4A C5A 179.71(17) . . . . ?
N1A C8A C7A C6A -179.60(18) . . . . ?
C3 N4 C5 N1 0.64(18) . . . . ?
C3 C6A C5A C4A -179.24(16) . . . . ?
C3 C6A C7A C8A 179.93(15) . . . . ?
C9A N3A C2A N1A 0.5(2) . . . . ?
C9A C8A C7A C6A -0.8(2) . . . . ?
C6 N1 N2 C3 -177.42(14) . . . . ?
C6 N1 C5 N4 176.79(15) . . . . ?
C6 C7 C8 O3 -179.24(16) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C6A C5A C4A C9A -0.5(3) . . . . ?
C5 N1 N2 C3 0.16(17) . . . . ?
C5 N1 C6 C11 -15.9(3) . . . . ?
C5 N1 C6 C7 165.06(16) . . . . ?
C5 N4 C3 N2 -0.56(18) . . . . ?
C5 N4 C3 C6A -179.10(15) . . . . ?
C8A N1A C2A N3A -0.4(2) . . . . ?
C8A C9A C4A C5A -0.4(3) . . . . ?
C10 C9 C8 O3 178.26(15) . . . . ?
C10 C9 C8 C7 -2.1(3) . . . . ?
C9 C10 C11 C6 0.4(2) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C11 C10 C9 O2 -176.68(15) . . . . ?
C11 C10 C9 C8 1.3(3) . . . . ?
C5A C6A C7A C8A -0.1(2) . . . . ?
C7 C6 C11 C10 -1.4(3) . . . . ?
C7A C6A C5A C4A 0.8(3) . . . . ?
C4A C9A C8A N1A -179.82(16) . . . . ?
C4A C9A C8A C7A 1.1(2) . . . . ?
C2A N3A C9A C8A -0.32(19) . . . . ?
C2A N3A C9A C4A 179.55(19) . . . . ?
C2A N1A C8A C9A 0.20(19) . . . . ?
C2A N1A C8A C7A 179.11(19) . . . . ?
C14 O3 C8 C9 -156.95(16) . . . . ?
C14 O3 C8 C7 23.4(2) . . . . ?
C12 O1 C10 C9 -177.50(17) . . . . ?
C12 O1 C10 C11 3.0(3) . . . . ?
C13 O2 C9 C10 -92.0(2) . . . . ?
C13 O2 C9 C8 90.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.636
