# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_240229_hyj_1_124_0m
_database_code_depnum_ccdc_archive 'CCDC 2345876'
loop_
_audit_author_name
_audit_author_address
'He YongJun'
;University of South China
China
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N2 O5'
_chemical_formula_sum            'C23 H18 N2 O5'
_chemical_formula_weight         402.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6492(5)
_cell_length_b                   7.4491(3)
_cell_length_c                   22.0277(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.2480(10)
_cell_angle_gamma                90
_cell_volume                     1896.20(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.524
_cell_measurement_theta_min      3.327
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9110.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.657
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3995
_reflns_number_total             4341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+0.7887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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 0.84723(8) 0.48747(12) 0.69506(4) 0.0299(2) Uani 1 1 d . . . . .
N1 N 0.73625(9) 0.49126(15) 0.66151(5) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.67264(12) 0.35814(19) 0.50753(6) 0.0323(3) Uani 1 1 d . . . . .
H1 H 0.743017 0.400884 0.529201 0.039 Uiso 1 1 calc R U . . .
O2 O 0.92643(9) 0.22571(14) 0.58587(4) 0.0358(2) Uani 1 1 d . . . . .
N2 N 0.84768(9) 0.13648(15) 0.60205(5) 0.0278(2) Uani 1 1 d . . . . .
C2 C 0.65867(14) 0.3569(2) 0.44511(6) 0.0393(3) Uani 1 1 d . . . . .
H2 H 0.719250 0.399546 0.423828 0.047 Uiso 1 1 calc R U . . .
O3 O 0.80037(9) 0.01053(14) 0.57334(4) 0.0372(2) Uani 1 1 d . . . . .
C3 C 0.55522(15) 0.2928(2) 0.41169(6) 0.0431(4) Uani 1 1 d . . . . .
H3 H 0.547732 0.290190 0.368249 0.052 Uiso 1 1 calc R U . . .
O4 O 0.99121(8) 0.42838(14) 0.82210(4) 0.0345(2) Uani 1 1 d . . . . .
C4 C 0.46639(14) 0.2350(2) 0.44112(6) 0.0390(3) Uani 1 1 d . . . . .
H4 H 0.397026 0.193420 0.418098 0.047 Uiso 1 1 calc R U . . .
O5 O 0.89088(9) 0.22998(15) 0.87199(4) 0.0371(2) Uani 1 1 d . . . . .
C5 C 0.47651(12) 0.23619(17) 0.50648(6) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.58266(11) 0.29595(16) 0.54068(6) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.59299(10) 0.29460(16) 0.60519(5) 0.0257(2) Uani 1 1 d . . . . .
C8 C 0.49869(11) 0.24656(16) 0.63594(6) 0.0265(2) Uani 1 1 d . . . . .
C9 C 0.39268(11) 0.18962(17) 0.60078(6) 0.0299(3) Uani 1 1 d . . . . .
C10 C 0.38514(12) 0.18230(18) 0.53732(6) 0.0330(3) Uani 1 1 d . . . . .
H10 H 0.315952 0.139482 0.514462 0.040 Uiso 1 1 calc R U . . .
C11 C 0.29677(12) 0.1409(2) 0.63204(7) 0.0373(3) Uani 1 1 d . . . . .
H11 H 0.226494 0.102986 0.609018 0.045 Uiso 1 1 calc R U . . .
C12 C 0.30443(13) 0.1480(2) 0.69387(7) 0.0387(3) Uani 1 1 d . . . . .
H12 H 0.239877 0.115017 0.713826 0.046 Uiso 1 1 calc R U . . .
C13 C 0.40859(12) 0.20449(19) 0.72878(6) 0.0356(3) Uani 1 1 d . . . . .
H13 H 0.413297 0.208533 0.772130 0.043 Uiso 1 1 calc R U . . .
C14 C 0.50227(12) 0.25319(18) 0.70116(6) 0.0302(3) Uani 1 1 d . . . . .
H14 H 0.570893 0.292065 0.725514 0.036 Uiso 1 1 calc R U . . .
C15 C 0.70684(10) 0.33444(17) 0.64146(5) 0.0250(2) Uani 1 1 d . . . . .
C16 C 0.79921(10) 0.19232(16) 0.65984(5) 0.0245(2) Uani 1 1 d . . . . .
C17 C 0.88397(11) 0.30118(16) 0.70380(5) 0.0253(2) Uani 1 1 d . . . . .
H17 H 0.965875 0.283337 0.695908 0.030 Uiso 1 1 calc R U . . .
C18 C 0.86292(10) 0.22754(17) 0.76514(5) 0.0259(3) Uani 1 1 d . . . . .
C19 C 0.79519(11) 0.08345(17) 0.75984(6) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.772548 0.020360 0.793879 0.034 Uiso 1 1 calc R U . . .
C20 C 0.75819(11) 0.03064(17) 0.69467(5) 0.0267(3) Uani 1 1 d . . . . .
H20A H 0.673224 0.015401 0.686456 0.032 Uiso 1 1 calc R U . . .
H20B H 0.796516 -0.081597 0.683998 0.032 Uiso 1 1 calc R U . . .
C21 C 0.92226(11) 0.30755(18) 0.82206(5) 0.0275(3) Uani 1 1 d . . . . .
C22 C 0.95098(12) 0.2881(2) 0.93100(6) 0.0354(3) Uani 1 1 d . . . . .
H22A H 0.898230 0.279028 0.962756 0.042 Uiso 1 1 calc R U . . .
H22B H 0.974970 0.415112 0.928337 0.042 Uiso 1 1 calc R U . . .
C23 C 1.05566(14) 0.1723(2) 0.94829(7) 0.0428(3) Uani 1 1 d . . . . .
H23A H 1.110480 0.189036 0.918479 0.064 Uiso 1 1 calc R U . . .
H23B H 1.032067 0.046026 0.948562 0.064 Uiso 1 1 calc R U . . .
H23C H 1.092686 0.206216 0.989106 0.064 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 N1 1.4061(14) . ?
O1 C17 1.4578(15) . ?
N1 C15 1.2802(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.3641(19) . ?
C1 C6 1.4282(18) . ?
O2 N2 1.2219(15) . ?
N2 O3 1.2231(15) . ?
N2 C16 1.5144(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(2) . ?
O4 C21 1.2062(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4296(18) . ?
O5 C21 1.3335(15) . ?
O5 C22 1.4622(15) . ?
C5 C6 1.4351(18) . ?
C5 C10 1.392(2) . ?
C6 C7 1.4109(17) . ?
C7 C8 1.4076(17) . ?
C7 C15 1.4894(17) . ?
C8 C9 1.4365(18) . ?
C8 C14 1.4328(17) . ?
C9 C10 1.3905(19) . ?
C9 C11 1.4311(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.355(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.416(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3639(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.5272(17) . ?
C16 C17 1.5260(16) . ?
C16 C20 1.5363(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.5068(16) . ?
C18 C19 1.3285(18) . ?
C18 C21 1.4788(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.4984(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N1 O1 C17 108.89(9) . . ?
C15 N1 O1 110.56(10) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.73(14) . . ?
C6 C1 H1 119.6 . . ?
O2 N2 O3 124.91(11) . . ?
O2 N2 C16 117.97(10) . . ?
O3 N2 C16 117.00(10) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.86(14) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.60(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.50(14) . . ?
C5 C4 H4 119.8 . . ?
C21 O5 C22 117.02(10) . . ?
C4 C5 C6 119.13(13) . . ?
C10 C5 C4 121.24(13) . . ?
C10 C5 C6 119.63(12) . . ?
C1 C6 C5 118.14(12) . . ?
C7 C6 C1 122.84(12) . . ?
C7 C6 C5 119.00(12) . . ?
C6 C7 C15 119.74(11) . . ?
C8 C7 C6 120.92(11) . . ?
C8 C7 C15 119.25(11) . . ?
C7 C8 C9 119.06(11) . . ?
C7 C8 C14 123.23(12) . . ?
C14 C8 C9 117.71(12) . . ?
C10 C9 C8 119.64(12) . . ?
C10 C9 C11 121.30(12) . . ?
C11 C9 C8 119.06(12) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.60(12) . . ?
C9 C10 H10 119.2 . . ?
C9 C11 H11 119.4 . . ?
C12 C11 C9 121.17(13) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.05(13) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.05(13) . . ?
C14 C13 H13 119.5 . . ?
C8 C14 H14 119.5 . . ?
C13 C14 C8 120.96(13) . . ?
C13 C14 H14 119.5 . . ?
N1 C15 C7 123.25(11) . . ?
N1 C15 C16 113.09(11) . . ?
C7 C15 C16 123.64(10) . . ?
N2 C16 C15 107.01(9) . . ?
N2 C16 C17 113.53(10) . . ?
N2 C16 C20 112.14(10) . . ?
C15 C16 C20 115.00(10) . . ?
C17 C16 C15 100.23(10) . . ?
C17 C16 C20 108.47(9) . . ?
O1 C17 C16 105.44(9) . . ?
O1 C17 H17 112.0 . . ?
O1 C17 C18 112.75(10) . . ?
C16 C17 H17 112.0 . . ?
C18 C17 C16 102.13(9) . . ?
C18 C17 H17 112.0 . . ?
C19 C18 C17 112.17(11) . . ?
C19 C18 C21 127.52(11) . . ?
C21 C18 C17 120.14(11) . . ?
C18 C19 H19 123.5 . . ?
C18 C19 C20 113.09(11) . . ?
C20 C19 H19 123.5 . . ?
C16 C20 H20A 111.4 . . ?
C16 C20 H20B 111.4 . . ?
C19 C20 C16 101.69(10) . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
O4 C21 O5 125.07(11) . . ?
O4 C21 C18 122.77(11) . . ?
O5 C21 C18 112.16(11) . . ?
O5 C22 H22A 109.7 . . ?
O5 C22 H22B 109.7 . . ?
O5 C22 C23 109.71(12) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N1 C15 C7 178.89(10) . . . . ?
O1 N1 C15 C16 0.22(13) . . . . ?
O1 C17 C18 C19 121.82(12) . . . . ?
O1 C17 C18 C21 -62.54(14) . . . . ?
N1 O1 C17 C16 13.34(11) . . . . ?
N1 O1 C17 C18 -97.28(11) . . . . ?
N1 C15 C16 N2 -110.91(11) . . . . ?
N1 C15 C16 C17 7.75(13) . . . . ?
N1 C15 C16 C20 123.81(11) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C1 C6 C7 C8 174.55(12) . . . . ?
C1 C6 C7 C15 -8.92(18) . . . . ?
O2 N2 C16 C15 85.80(12) . . . . ?
O2 N2 C16 C17 -23.83(15) . . . . ?
O2 N2 C16 C20 -147.21(11) . . . . ?
N2 C16 C17 O1 101.66(11) . . . . ?
N2 C16 C17 C18 -140.33(10) . . . . ?
N2 C16 C20 C19 141.34(10) . . . . ?
C2 C1 C6 C5 -1.41(19) . . . . ?
C2 C1 C6 C7 179.99(12) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
O3 N2 C16 C15 -90.36(12) . . . . ?
O3 N2 C16 C17 160.01(10) . . . . ?
O3 N2 C16 C20 36.62(14) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 C10 178.12(14) . . . . ?
C4 C5 C6 C1 2.24(18) . . . . ?
C4 C5 C6 C7 -179.11(11) . . . . ?
C4 C5 C10 C9 -177.48(12) . . . . ?
C5 C6 C7 C8 -4.03(17) . . . . ?
C5 C6 C7 C15 172.49(11) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C6 C5 C10 C9 1.9(2) . . . . ?
C6 C7 C8 C9 3.17(18) . . . . ?
C6 C7 C8 C14 -176.16(11) . . . . ?
C6 C7 C15 N1 94.27(15) . . . . ?
C6 C7 C15 C16 -87.21(14) . . . . ?
C7 C8 C9 C10 0.23(18) . . . . ?
C7 C8 C9 C11 -179.95(12) . . . . ?
C7 C8 C14 C13 -179.74(12) . . . . ?
C7 C15 C16 N2 70.43(13) . . . . ?
C7 C15 C16 C17 -170.91(10) . . . . ?
C7 C15 C16 C20 -54.85(15) . . . . ?
C8 C7 C15 N1 -89.15(15) . . . . ?
C8 C7 C15 C16 89.38(14) . . . . ?
C8 C9 C10 C5 -2.76(19) . . . . ?
C8 C9 C11 C12 0.1(2) . . . . ?
C9 C8 C14 C13 0.93(18) . . . . ?
C9 C11 C12 C13 0.1(2) . . . . ?
C10 C5 C6 C1 -177.14(12) . . . . ?
C10 C5 C6 C7 1.52(18) . . . . ?
C10 C9 C11 C12 179.92(13) . . . . ?
C11 C9 C10 C5 177.42(13) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C8 -0.8(2) . . . . ?
C14 C8 C9 C10 179.59(12) . . . . ?
C14 C8 C9 C11 -0.58(18) . . . . ?
C15 C7 C8 C9 -173.38(11) . . . . ?
C15 C7 C8 C14 7.30(18) . . . . ?
C15 C16 C17 O1 -12.11(11) . . . . ?
C15 C16 C17 C18 105.91(10) . . . . ?
C15 C16 C20 C19 -96.09(11) . . . . ?
C16 C17 C18 C19 9.15(14) . . . . ?
C16 C17 C18 C21 -175.21(11) . . . . ?
C17 O1 N1 C15 -8.81(12) . . . . ?
C17 C16 C20 C19 15.16(12) . . . . ?
C17 C18 C19 C20 0.47(15) . . . . ?
C17 C18 C21 O4 -2.37(19) . . . . ?
C17 C18 C21 O5 177.98(11) . . . . ?
C18 C19 C20 C16 -9.79(14) . . . . ?
C19 C18 C21 O4 172.53(13) . . . . ?
C19 C18 C21 O5 -7.12(19) . . . . ?
C20 C16 C17 O1 -132.97(10) . . . . ?
C20 C16 C17 C18 -14.96(12) . . . . ?
C21 O5 C22 C23 -90.44(15) . . . . ?
C21 C18 C19 C20 -174.77(12) . . . . ?
C22 O5 C21 O4 -4.5(2) . . . . ?
C22 O5 C21 C18 175.16(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240228_nwj_1
_database_code_depnum_ccdc_archive 'CCDC 2345879'
loop_
_audit_author_name
_audit_author_address
'He Tianjuan'
;University of South China
China
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 N4 O5 S'
_chemical_formula_sum            'C15 H12 N4 O5 S'
_chemical_formula_weight         360.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0981(5)
_cell_length_b                   11.5834(4)
_cell_length_c                   10.0872(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.2840(10)
_cell_angle_gamma                90
_cell_volume                     1505.85(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.743
_cell_measurement_theta_min      2.983
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8662.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31277
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.745
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             3420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.50907(3) 0.28991(3) 0.46407(3) 0.02447(11) Uani 1 1 d . . . . .
O1 O 0.87920(7) 0.48161(9) 0.95851(9) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.60366(9) 0.32995(10) 0.58009(11) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.56201(10) 0.39938(11) 0.66355(12) 0.0186(2) Uani 1 1 d . . . . .
O2 O 0.74445(9) 0.22110(9) 0.82222(11) 0.0316(2) Uani 1 1 d . . . . .
N2 N 0.41226(9) 0.35390(10) 0.51061(12) 0.0249(2) Uani 1 1 d . . . . .
C2 C 0.45167(10) 0.41320(11) 0.62392(13) 0.0209(3) Uani 1 1 d . . . . .
O3 O 0.83749(9) 0.21120(9) 0.66477(12) 0.0341(3) Uani 1 1 d . . . . .
N3 N 0.77203(9) 0.49615(11) 0.93593(11) 0.0245(2) Uani 1 1 d . . . . .
C3 C 0.39460(10) 0.48350(12) 0.69935(14) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.321704 0.492844 0.673472 0.030 Uiso 1 1 calc R U . . .
O4 O 1.00892(8) 0.66921(9) 0.56054(11) 0.0307(2) Uani 1 1 d . . . . .
N4 N 0.79401(9) 0.26448(10) 0.74286(11) 0.0222(2) Uani 1 1 d . . . . .
C4 C 0.44822(11) 0.53727(12) 0.81051(14) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.411427 0.583952 0.863517 0.031 Uiso 1 1 calc R U . . .
O5 O 0.85733(7) 0.61974(8) 0.43128(9) 0.0238(2) Uani 1 1 d . . . . .
C5 C 0.55750(10) 0.52566(12) 0.84960(13) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.591268 0.566249 0.926965 0.028 Uiso 1 1 calc R U . . .
C6 C 0.61650(10) 0.45797(11) 0.77993(12) 0.0189(2) Uani 1 1 d . . . . .
C7 C 0.72968(10) 0.44909(11) 0.82396(12) 0.0189(2) Uani 1 1 d . . . . .
C8 C 0.80667(9) 0.39501(10) 0.74782(12) 0.0174(2) Uani 1 1 d . . . . .
C9 C 0.90981(10) 0.42652(11) 0.84152(12) 0.0203(3) Uani 1 1 d . . . . .
H9 H 0.954525 0.357223 0.867081 0.024 Uiso 1 1 calc R U . . .
C10 C 0.95995(10) 0.51187(11) 0.76150(13) 0.0208(3) Uani 1 1 d . . . . .
H10 H 1.022658 0.551878 0.794466 0.025 Uiso 1 1 calc R U . . .
C11 C 0.90429(9) 0.52408(10) 0.63712(12) 0.0178(2) Uani 1 1 d . . . . .
C12 C 0.81046(9) 0.44824(11) 0.60916(12) 0.0188(2) Uani 1 1 d . . . . .
H12A H 0.818304 0.387883 0.542220 0.023 Uiso 1 1 calc R U . . .
H12B H 0.747119 0.493793 0.575834 0.023 Uiso 1 1 calc R U . . .
C13 C 0.93114(10) 0.61091(11) 0.54047(13) 0.0197(2) Uani 1 1 d . . . . .
C14 C 0.87175(12) 0.71371(13) 0.33981(15) 0.0292(3) Uani 1 1 d . . . . .
H14A H 0.937652 0.703370 0.306086 0.035 Uiso 1 1 calc R U . . .
H14B H 0.874168 0.788761 0.387218 0.035 Uiso 1 1 calc R U . . .
C15 C 0.78218(17) 0.7108(2) 0.2256(2) 0.0559(6) Uani 1 1 d . . . . .
H15A H 0.788961 0.773757 0.162803 0.084 Uiso 1 1 calc R U . . .
H15B H 0.717407 0.720142 0.260328 0.084 Uiso 1 1 calc R U . . .
H15C H 0.781303 0.636710 0.178566 0.084 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
S1 N1 1.6130(11) . ?
S1 N2 1.6094(13) . ?
O1 N3 1.3916(15) . ?
O1 C9 1.4593(16) . ?
N1 C1 1.3479(17) . ?
C1 C2 1.4380(17) . ?
C1 C6 1.4314(17) . ?
O2 N4 1.2248(16) . ?
N2 C2 1.3543(17) . ?
C2 C3 1.4157(19) . ?
O3 N4 1.2189(16) . ?
N3 C7 1.2872(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(2) . ?
O4 C13 1.2089(17) . ?
N4 C8 1.5209(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4215(19) . ?
O5 C13 1.3335(16) . ?
O5 C14 1.4608(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3784(18) . ?
C6 C7 1.4732(17) . ?
C7 C8 1.5085(17) . ?
C8 C9 1.5478(16) . ?
C8 C12 1.5374(17) . ?
C9 H9 1.0000 . ?
C9 C10 1.4998(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3413(18) . ?
C11 C12 1.4960(16) . ?
C11 C13 1.4860(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.491(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N2 S1 N1 101.48(6) . . ?
N3 O1 C9 109.59(9) . . ?
C1 N1 S1 106.30(9) . . ?
N1 C1 C2 113.05(11) . . ?
N1 C1 C6 126.65(11) . . ?
C6 C1 C2 120.29(12) . . ?
C2 N2 S1 106.16(9) . . ?
N2 C2 C1 113.01(12) . . ?
N2 C2 C3 125.95(12) . . ?
C3 C2 C1 121.04(12) . . ?
C7 N3 O1 110.88(11) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.46(12) . . ?
C4 C3 H3 121.3 . . ?
O2 N4 C8 116.98(11) . . ?
O3 N4 O2 125.30(12) . . ?
O3 N4 C8 117.64(11) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.04(13) . . ?
C5 C4 H4 119.0 . . ?
C13 O5 C14 114.99(10) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.74(12) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C7 122.80(11) . . ?
C5 C6 C1 116.42(12) . . ?
C5 C6 C7 120.77(11) . . ?
N3 C7 C6 119.20(12) . . ?
N3 C7 C8 113.58(11) . . ?
C6 C7 C8 127.13(11) . . ?
N4 C8 C9 109.43(10) . . ?
N4 C8 C12 112.94(10) . . ?
C7 C8 N4 110.53(10) . . ?
C7 C8 C9 100.44(10) . . ?
C7 C8 C12 115.45(10) . . ?
C12 C8 C9 107.13(10) . . ?
O1 C9 C8 105.13(10) . . ?
O1 C9 H9 112.0 . . ?
O1 C9 C10 110.91(10) . . ?
C8 C9 H9 112.0 . . ?
C10 C9 C8 104.19(10) . . ?
C10 C9 H9 112.0 . . ?
C9 C10 H10 124.6 . . ?
C11 C10 C9 110.85(11) . . ?
C11 C10 H10 124.6 . . ?
C10 C11 C12 113.92(11) . . ?
C10 C11 C13 122.16(11) . . ?
C13 C11 C12 123.81(11) . . ?
C8 C12 H12A 111.2 . . ?
C8 C12 H12B 111.2 . . ?
C11 C12 C8 102.87(10) . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
O4 C13 O5 124.09(12) . . ?
O4 C13 C11 124.01(12) . . ?
O5 C13 C11 111.85(11) . . ?
O5 C14 H14A 110.2 . . ?
O5 C14 H14B 110.2 . . ?
O5 C14 C15 107.39(12) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
S1 N1 C1 C2 0.55(13) . . . . ?
S1 N1 C1 C6 -178.41(11) . . . . ?
S1 N2 C2 C1 -0.28(13) . . . . ?
S1 N2 C2 C3 179.26(11) . . . . ?
O1 N3 C7 C6 -178.29(10) . . . . ?
O1 N3 C7 C8 -1.53(15) . . . . ?
O1 C9 C10 C11 -117.38(12) . . . . ?
N1 S1 N2 C2 0.55(10) . . . . ?
N1 C1 C2 N2 -0.19(16) . . . . ?
N1 C1 C2 C3 -179.75(11) . . . . ?
N1 C1 C6 C5 179.36(12) . . . . ?
N1 C1 C6 C7 0.2(2) . . . . ?
C1 C2 C3 C4 -0.01(19) . . . . ?
C1 C6 C7 N3 -174.07(12) . . . . ?
C1 C6 C7 C8 9.65(19) . . . . ?
O2 N4 C8 C7 -16.07(15) . . . . ?
O2 N4 C8 C9 93.64(13) . . . . ?
O2 N4 C8 C12 -147.12(11) . . . . ?
N2 S1 N1 C1 -0.66(10) . . . . ?
N2 C2 C3 C4 -179.51(13) . . . . ?
C2 C1 C6 C5 0.46(18) . . . . ?
C2 C1 C6 C7 -178.74(11) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
O3 N4 C8 C7 167.02(11) . . . . ?
O3 N4 C8 C9 -83.27(14) . . . . ?
O3 N4 C8 C12 35.97(15) . . . . ?
N3 O1 C9 C8 -6.33(13) . . . . ?
N3 O1 C9 C10 105.71(11) . . . . ?
N3 C7 C8 N4 113.12(12) . . . . ?
N3 C7 C8 C9 -2.36(14) . . . . ?
N3 C7 C8 C12 -117.15(12) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
N4 C8 C9 O1 -111.28(11) . . . . ?
N4 C8 C9 C10 131.99(11) . . . . ?
N4 C8 C12 C11 -130.60(10) . . . . ?
C4 C5 C6 C1 0.48(19) . . . . ?
C4 C5 C6 C7 179.69(12) . . . . ?
C5 C6 C7 N3 6.77(19) . . . . ?
C5 C6 C7 C8 -169.51(12) . . . . ?
C6 C1 C2 N2 178.85(11) . . . . ?
C6 C1 C2 C3 -0.71(18) . . . . ?
C6 C7 C8 N4 -70.42(15) . . . . ?
C6 C7 C8 C9 174.10(12) . . . . ?
C6 C7 C8 C12 59.30(16) . . . . ?
C7 C8 C9 O1 5.02(12) . . . . ?
C7 C8 C9 C10 -111.71(11) . . . . ?
C7 C8 C12 C11 100.86(12) . . . . ?
C8 C9 C10 C11 -4.74(14) . . . . ?
C9 O1 N3 C7 5.11(14) . . . . ?
C9 C8 C12 C11 -10.04(12) . . . . ?
C9 C10 C11 C12 -1.89(15) . . . . ?
C9 C10 C11 C13 174.48(11) . . . . ?
C10 C11 C12 C8 7.64(14) . . . . ?
C10 C11 C13 O4 7.0(2) . . . . ?
C10 C11 C13 O5 -170.73(12) . . . . ?
C12 C8 C9 O1 125.95(10) . . . . ?
C12 C8 C9 C10 9.23(13) . . . . ?
C12 C11 C13 O4 -177.02(13) . . . . ?
C12 C11 C13 O5 5.28(17) . . . . ?
C13 O5 C14 C15 -179.45(15) . . . . ?
C13 C11 C12 C8 -168.66(11) . . . . ?
C14 O5 C13 O4 -5.29(19) . . . . ?
C14 O5 C13 C11 172.41(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
