# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_zg_zxy_1p_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2402097'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Zhang'
;Sichuan University
China
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'dimethyl (Z)-2-(1-benzamido-2-oxo-2-phenylethylidene)succinate'
_chemical_formula_moiety         'C21 H19 N O6'
_chemical_formula_sum            'C21 H19 N O6'
_chemical_formula_weight         381.37
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.6083(15)
_cell_length_b                   12.004(4)
_cell_length_c                   14.983(5)
_cell_angle_alpha                78.692(11)
_cell_angle_beta                 84.933(10)
_cell_angle_gamma                79.177(10)
_cell_volume                     970.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1037 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.8494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'white powder'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11298
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      213.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1893
_reflns_number_total             3413
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.019
_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)+(0.0706P)²+0.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6)=FVAR(1)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C12(H12), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_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 1.0107(4) 0.6424(2) 0.67852(16) 0.0737(7) Uani 1 1 d . . . . .
O2 O 0.8116(5) 0.7410(2) 0.85336(17) 0.0830(9) Uani 1 1 d . . . . .
O3 O 0.2622(4) 0.9002(2) 0.58652(15) 0.0722(7) Uani 1 1 d . . . . .
O4 O 0.0106(4) 0.9694(2) 0.69453(14) 0.0634(6) Uani 1 1 d . . . . .
O5 O 0.4100(5) 1.0483(2) 0.80090(19) 0.0873(9) Uani 1 1 d . . . . .
N1 N 0.6435(5) 0.7458(2) 0.64236(17) 0.0558(7) Uani 1 1 d . . . . .
H1 H 0.5437 0.7720 0.5988 0.067 Uiso 1 1 calc R U . . .
C1 C 1.0476(7) 0.6588(3) 0.3411(3) 0.0767(11) Uani 1 1 d . . . . .
H1A H 1.0898 0.6516 0.2801 0.092 Uiso 1 1 calc R U . . .
C2 C 0.8243(7) 0.7169(4) 0.3647(3) 0.0789(11) Uani 1 1 d . . . . .
H2 H 0.7127 0.7498 0.3195 0.095 Uiso 1 1 calc R U . . .
C3 C 0.7605(6) 0.7280(3) 0.4543(2) 0.0646(9) Uani 1 1 d . . . . .
H3 H 0.6065 0.7684 0.4695 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9231(5) 0.6798(3) 0.5219(2) 0.0502(8) Uani 1 1 d . . . . .
C5 C 0.8678(6) 0.6867(3) 0.6199(2) 0.0528(8) Uani 1 1 d . . . . .
C6 C 0.5620(6) 0.7672(3) 0.7285(2) 0.0499(8) Uani 1 1 d . . . . .
C7 C 0.3605(6) 0.8437(3) 0.74279(19) 0.0509(8) Uani 1 1 d . . . . .
C8 C 0.2719(6) 0.8656(3) 0.8367(2) 0.0556(8) Uani 1 1 d . . . . .
H8A H 0.0983 0.8615 0.8457 0.067 Uiso 1 1 calc R U . . .
H8B H 0.3583 0.8049 0.8822 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3095(7) 0.9808(4) 0.8517(3) 0.0703(10) Uani 1 1 d . . . . .
C12 C 1.2086(7) 0.6112(4) 0.4073(3) 0.0792(11) Uani 1 1 d . . . . .
H12 H 1.3624 0.5710 0.3917 0.095 Uiso 1 1 calc R U . . .
C13 C 1.1476(7) 0.6217(3) 0.4964(3) 0.0682(10) Uani 1 1 d . . . . .
H13 H 1.2609 0.5887 0.5410 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6999(6) 0.6959(3) 0.8090(2) 0.0548(8) Uani 1 1 d . . . . .
C15 C 0.6663(5) 0.5744(3) 0.83797(19) 0.0458(7) Uani 1 1 d . . . . .
C16 C 0.4856(6) 0.5316(3) 0.8049(2) 0.0556(8) Uani 1 1 d . . . . .
H16 H 0.3855 0.5785 0.7601 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4538(7) 0.4189(3) 0.8388(3) 0.0727(11) Uani 1 1 d . . . . .
H17 H 0.3323 0.3888 0.8167 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6004(8) 0.3518(3) 0.9044(3) 0.0833(12) Uani 1 1 d . . . . .
H18 H 0.5787 0.2754 0.9272 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7758(8) 0.3938(3) 0.9370(3) 0.0857(13) Uani 1 1 d . . . . .
H19 H 0.8738 0.3467 0.9825 0.103 Uiso 1 1 calc R U . . .
C20 C 0.8114(6) 0.5048(3) 0.9041(2) 0.0634(10) Uani 1 1 d . . . . .
H20 H 0.9345 0.5334 0.9266 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2113(6) 0.9057(3) 0.6664(2) 0.0535(8) Uani 1 1 d . . . . .
C22 C -0.1534(6) 1.0328(3) 0.6251(2) 0.0715(10) Uani 1 1 d . . . . .
H22A H -0.0756 1.0913 0.5854 0.107 Uiso 1 1 calc R U . . .
H22B H -0.3011 1.0695 0.6539 0.107 Uiso 1 1 calc R U . . .
H22C H -0.1931 0.9801 0.5895 0.107 Uiso 1 1 calc R U . . .
O6 O 0.264(3) 0.9780(16) 0.9465(9) 0.079(4) Uani 0.54(3) 1 d . U P A 1
C10 C 0.163(6) 1.1327(17) 0.9339(19) 0.103(6) Uani 0.44(3) 1 d . U P A 1
H10A H 0.0434 1.1577 0.8877 0.154 Uiso 0.44(3) 1 calc R U P A 1
H10B H 0.3006 1.1717 0.9156 0.154 Uiso 0.44(3) 1 calc R U P A 1
H10C H 0.0900 1.1513 0.9915 0.154 Uiso 0.44(3) 1 calc R U P A 1
O6A O 0.156(4) 1.0190(12) 0.9166(12) 0.078(4) Uani 0.46(3) 1 d . U P A 2
C10A C 0.289(4) 1.088(2) 0.9729(14) 0.113(6) Uani 0.56(3) 1 d . U P A 2
H10D H 0.4601 1.0797 0.9539 0.170 Uiso 0.56(3) 1 calc R U P A 2
H10E H 0.2709 1.0571 1.0375 0.170 Uiso 0.56(3) 1 calc R U P A 2
H10F H 0.2157 1.1691 0.9614 0.170 Uiso 0.56(3) 1 calc R U P A 2


_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 C5 1.215(3) . ?
O2 C14 1.212(3) . ?
O3 C21 1.218(4) . ?
O4 C21 1.322(4) . ?
O4 C22 1.451(4) . ?
O5 C9 1.186(4) . ?
N1 H1 0.8700 . ?
N1 C5 1.372(4) . ?
N1 C6 1.387(4) . ?
C1 H1A 0.9400 . ?
C1 C2 1.368(5) . ?
C1 C12 1.368(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.388(4) . ?
C4 C5 1.490(4) . ?
C4 C13 1.381(5) . ?
C6 C7 1.345(4) . ?
C6 C14 1.516(4) . ?
C7 C8 1.507(4) . ?
C7 C21 1.471(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.499(5) . ?
C9 O6 1.416(10) . ?
C9 O6A 1.333(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.480(4) . ?
C15 C16 1.386(4) . ?
C15 C20 1.380(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.352(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
O6 C10 1.81(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
O6A C10A 1.60(2) . ?
C10A H10D 0.9700 . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?

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
C21 O4 C22 116.7(3) . . ?
C5 N1 H1 117.2 . . ?
C5 N1 C6 125.6(3) . . ?
C6 N1 H1 117.2 . . ?
C2 C1 H1A 120.4 . . ?
C12 C1 H1A 120.4 . . ?
C12 C1 C2 119.1(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.6(3) . . ?
C13 C4 C3 117.9(3) . . ?
C13 C4 C5 118.5(3) . . ?
O1 C5 N1 120.5(3) . . ?
O1 C5 C4 122.8(3) . . ?
N1 C5 C4 116.7(3) . . ?
N1 C6 C14 117.7(3) . . ?
C7 C6 N1 122.4(3) . . ?
C7 C6 C14 119.8(3) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 C21 120.5(3) . . ?
C21 C7 C8 117.3(3) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
O5 C9 C8 127.1(3) . . ?
O5 C9 O6 125.5(5) . . ?
O5 C9 O6A 118.1(5) . . ?
O6 C9 C8 105.2(6) . . ?
O6A C9 C8 112.0(5) . . ?
C1 C12 H12 119.7 . . ?
C1 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C4 C13 H13 119.3 . . ?
C12 C13 C4 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
O2 C14 C6 120.3(3) . . ?
O2 C14 C15 121.7(3) . . ?
C15 C14 C6 117.5(3) . . ?
C16 C15 C14 122.0(3) . . ?
C20 C15 C14 118.1(3) . . ?
C20 C15 C16 119.7(3) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
O3 C21 O4 123.0(3) . . ?
O3 C21 C7 125.2(3) . . ?
O4 C21 C7 111.9(3) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 O6 C10 94.0(13) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 O6A C10A 109.8(13) . . ?
O6A C10A H10D 109.5 . . ?
O6A C10A H10E 109.5 . . ?
O6A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 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
O2 C14 C15 C16 160.8(3) . . . . ?
O2 C14 C15 C20 -15.2(5) . . . . ?
O5 C9 O6 C10 44.4(16) . . . . ?
O5 C9 O6A C10A -53(2) . . . . ?
N1 C6 C7 C8 179.3(3) . . . . ?
N1 C6 C7 C21 2.3(5) . . . . ?
N1 C6 C14 O2 113.6(4) . . . . ?
N1 C6 C14 C15 -74.1(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C12 C13 C4 0.2(6) . . . . ?
C2 C1 C12 C13 -0.1(6) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C2 C3 C4 C13 0.3(5) . . . . ?
C3 C4 C5 O1 178.8(3) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C13 C12 -0.3(5) . . . . ?
C5 N1 C6 C7 166.9(3) . . . . ?
C5 N1 C6 C14 -16.7(4) . . . . ?
C5 C4 C13 C12 179.3(3) . . . . ?
C6 N1 C5 O1 4.0(5) . . . . ?
C6 N1 C5 C4 -176.4(3) . . . . ?
C6 C7 C8 C9 108.2(4) . . . . ?
C6 C7 C21 O3 -5.3(5) . . . . ?
C6 C7 C21 O4 174.6(3) . . . . ?
C6 C14 C15 C16 -11.4(5) . . . . ?
C6 C14 C15 C20 172.7(3) . . . . ?
C7 C6 C14 O2 -69.8(4) . . . . ?
C7 C6 C14 C15 102.4(4) . . . . ?
C7 C8 C9 O5 -4.7(6) . . . . ?
C7 C8 C9 O6 -168.6(10) . . . . ?
C7 C8 C9 O6A 156.0(13) . . . . ?
C8 C7 C21 O3 177.4(3) . . . . ?
C8 C7 C21 O4 -2.6(4) . . . . ?
C8 C9 O6 C10 -151.3(11) . . . . ?
C8 C9 O6A C10A 144.6(14) . . . . ?
C12 C1 C2 C3 0.1(6) . . . . ?
C13 C4 C5 O1 -0.8(5) . . . . ?
C13 C4 C5 N1 179.6(3) . . . . ?
C14 C6 C7 C8 3.0(5) . . . . ?
C14 C6 C7 C21 -174.1(3) . . . . ?
C14 C15 C16 C17 -176.1(3) . . . . ?
C14 C15 C20 C19 175.9(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C15 0.6(6) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C21 C7 C8 C9 -74.6(4) . . . . ?
C22 O4 C21 O3 1.0(5) . . . . ?
C22 O4 C21 C7 -178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/PE'
####################################################################### 
# 
# 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_mo_0166_4p_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2402098'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Zhang'
;Sichuan University
China
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'dimethyl (E)-2-(1-(2-fluorobenzamido)-2-oxo-2-phenylethylidene)succinate'
_chemical_formula_moiety         'C21 H18 F N O6'
_chemical_formula_sum            'C21 H18 F N O6'
_chemical_formula_weight         399.36
_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 0.0033 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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.242(3)
_cell_length_b                   10.902(4)
_cell_length_c                   11.076(4)
_cell_angle_alpha                98.407(9)
_cell_angle_beta                 109.822(8)
_cell_angle_gamma                107.406(9)
_cell_volume                     963.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.732
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1604 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.5903.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'white powder'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18300
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2266
_reflns_number_total             4317
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.028
_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)+(0.1088P)²+0.1505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C9(H9), C10(H10), C11(H11), C18(H18), C19(H19),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C)
;
_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 0.2869(3) 0.1906(2) 0.26560(19) 0.0682(6) Uani 1 1 d . . . . .
O7 O 0.2062(3) 0.2670(2) 0.42003(19) 0.0662(6) Uani 1 1 d . . . . .
O3 O 0.4970(3) 0.0231(2) 0.27159(19) 0.0710(6) Uani 1 1 d . . . . .
F4 F 0.8274(3) 0.2154(2) 0.85055(17) 0.0930(7) Uani 1 1 d . . . . .
O5 O 0.8490(3) 0.1415(3) 0.4821(2) 0.0917(8) Uani 1 1 d . . . . .
O6 O 0.6447(5) 0.4505(3) 0.6748(3) 0.1335(14) Uani 1 1 d . . . . .
N1 N 0.6760(3) 0.1553(2) 0.5797(2) 0.0570(6) Uani 1 1 d . . . . .
H1 H 0.6602 0.1535 0.6517 0.068 Uiso 1 1 calc R U . . .
O2 O 0.5327(3) 0.4192(2) 0.81938(19) 0.0728(6) Uani 1 1 d . . . . .
C1 C 1.1677(5) 0.1045(4) 0.9314(3) 0.0777(10) Uani 1 1 d . . . . .
H1A H 1.2443 0.0951 1.0058 0.093 Uiso 1 1 calc R U . . .
C2 C 1.0498(4) 0.1499(4) 0.9427(3) 0.0734(9) Uani 1 1 d . . . . .
H2 H 1.0453 0.1715 1.0254 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9377(4) 0.1639(3) 0.8331(3) 0.0620(8) Uani 1 1 d . . . . .
C4 C 0.9354(3) 0.1317(3) 0.7056(2) 0.0520(7) Uani 1 1 d . . . . .
C5 C 0.8179(4) 0.1437(3) 0.5806(3) 0.0554(7) Uani 1 1 d . . . . .
C6 C 0.5518(3) 0.1698(3) 0.4740(2) 0.0489(6) Uani 1 1 d . . . . .
C7 C 0.5577(4) 0.1384(3) 0.3368(3) 0.0537(7) Uani 1 1 d . . . . .
C8 C 0.6382(3) 0.2514(3) 0.2917(2) 0.0518(7) Uani 1 1 d . . . . .
C9 C 0.7160(4) 0.3809(3) 0.3731(3) 0.0628(8) Uani 1 1 d . . . . .
H9 H 0.7147 0.3996 0.4573 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7959(5) 0.4831(4) 0.3302(3) 0.0773(9) Uani 1 1 d . . . . .
H10 H 0.8469 0.5704 0.3849 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7997(5) 0.4556(4) 0.2076(4) 0.0853(11) Uani 1 1 d . . . . .
H11 H 0.8562 0.5241 0.1801 0.102 Uiso 1 1 calc R U . . .
C12 C 0.6371(5) 0.5554(3) 0.8982(3) 0.0842(11) Uani 1 1 d . . . . .
H12A H 0.7514 0.5650 0.9292 0.126 Uiso 1 1 calc R U . . .
H12B H 0.6107 0.5763 0.9734 0.126 Uiso 1 1 calc R U . . .
H12C H 0.6187 0.6153 0.8445 0.126 Uiso 1 1 calc R U . . .
C13 C 0.5491(4) 0.3807(3) 0.7080(3) 0.0618(8) Uani 1 1 d . . . . .
C14 C 0.4345(4) 0.2403(3) 0.6318(3) 0.0544(7) Uani 1 1 d . . . . .
H14A H 0.3231 0.2293 0.6234 0.065 Uiso 1 1 calc R U . . .
H14B H 0.4688 0.1797 0.6805 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4335(4) 0.2048(3) 0.4943(3) 0.0530(7) Uani 1 1 d . . . . .
C16 C 0.3047(4) 0.2191(3) 0.3812(3) 0.0546(7) Uani 1 1 d . . . . .
C17 C 0.0735(4) 0.2844(4) 0.3181(3) 0.0733(9) Uani 1 1 d . . . . .
H17A H 0.1187 0.3586 0.2873 0.110 Uiso 1 1 calc R U . . .
H17B H -0.0015 0.3015 0.3544 0.110 Uiso 1 1 calc R U . . .
H17C H 0.0150 0.2047 0.2448 0.110 Uiso 1 1 calc R U . . .
C18 C 0.6414(4) 0.2243(3) 0.1658(3) 0.0634(8) Uani 1 1 d . . . . .
H18 H 0.5904 0.1373 0.1104 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7207(5) 0.3273(5) 0.1238(3) 0.0825(11) Uani 1 1 d . . . . .
H19 H 0.7208 0.3102 0.0391 0.099 Uiso 1 1 calc R U . . .
C20 C 1.1722(4) 0.0725(4) 0.8073(3) 0.0745(9) Uani 1 1 d . . . . .
H20 H 1.2525 0.0416 0.7980 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0575(4) 0.0864(3) 0.6976(3) 0.0632(8) Uani 1 1 d . . . . .
H21 H 1.0623 0.0644 0.6151 0.076 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 C16 1.214(3) . ?
O7 C16 1.330(3) . ?
O7 C17 1.441(4) . ?
O3 C7 1.206(3) . ?
F4 C3 1.355(4) . ?
O5 C5 1.217(3) . ?
O6 C13 1.181(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.351(4) . ?
N1 C6 1.402(3) . ?
O2 C12 1.446(4) . ?
O2 C13 1.317(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.359(5) . ?
C1 C20 1.385(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.494(4) . ?
C4 C21 1.383(4) . ?
C6 C7 1.531(4) . ?
C6 C15 1.335(4) . ?
C7 C8 1.484(4) . ?
C8 C9 1.380(4) . ?
C8 C18 1.395(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9300 . ?
C11 C19 1.379(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.491(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(4) . ?
C15 C16 1.472(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?

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
C16 O7 C17 117.2(2) . . ?
C5 N1 H1 116.5 . . ?
C5 N1 C6 127.0(2) . . ?
C6 N1 H1 116.5 . . ?
C13 O2 C12 115.5(3) . . ?
C2 C1 H1A 120.5 . . ?
C2 C1 C20 119.1(3) . . ?
C20 C1 H1A 120.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
F4 C3 C2 118.1(3) . . ?
F4 C3 C4 118.8(3) . . ?
C2 C3 C4 123.0(3) . . ?
C3 C4 C5 126.7(3) . . ?
C21 C4 C3 115.2(3) . . ?
C21 C4 C5 118.1(2) . . ?
O5 C5 N1 121.2(3) . . ?
O5 C5 C4 120.6(3) . . ?
N1 C5 C4 118.2(2) . . ?
N1 C6 C7 116.2(2) . . ?
C15 C6 N1 120.5(2) . . ?
C15 C6 C7 123.3(2) . . ?
O3 C7 C6 118.1(3) . . ?
O3 C7 C8 123.7(2) . . ?
C8 C7 C6 118.2(2) . . ?
C9 C8 C7 121.8(2) . . ?
C9 C8 C18 119.4(3) . . ?
C18 C8 C7 118.7(3) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C19 120.8(3) . . ?
C19 C11 H11 119.6 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O2 123.0(3) . . ?
O6 C13 C14 125.1(3) . . ?
O2 C13 C14 111.9(3) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.4(2) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C6 C15 C14 122.1(2) . . ?
C6 C15 C16 119.2(2) . . ?
C16 C15 C14 118.6(2) . . ?
O1 C16 O7 122.9(3) . . ?
O1 C16 C15 125.3(3) . . ?
O7 C16 C15 111.8(2) . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18 120.2 . . ?
C19 C18 C8 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C11 C19 C18 119.9(3) . . ?
C11 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C1 C20 H20 120.1 . . ?
C21 C20 C1 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C4 C21 H21 118.8 . . ?
C20 C21 C4 122.5(3) . . ?
C20 C21 H21 118.8 . . ?

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
O3 C7 C8 C9 -175.5(3) . . . . ?
O3 C7 C8 C18 1.5(4) . . . . ?
F4 C3 C4 C5 -2.1(5) . . . . ?
F4 C3 C4 C21 176.8(3) . . . . ?
O6 C13 C14 C15 -9.9(5) . . . . ?
N1 C6 C7 O3 82.7(3) . . . . ?
N1 C6 C7 C8 -97.0(3) . . . . ?
N1 C6 C15 C14 4.7(4) . . . . ?
N1 C6 C15 C16 -179.9(2) . . . . ?
O2 C13 C14 C15 170.5(2) . . . . ?
C1 C2 C3 F4 -177.0(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C20 C21 C4 0.0(5) . . . . ?
C2 C1 C20 C21 -0.3(5) . . . . ?
C2 C3 C4 C5 180.0(3) . . . . ?
C2 C3 C4 C21 -1.2(4) . . . . ?
C3 C4 C5 O5 163.6(3) . . . . ?
C3 C4 C5 N1 -17.3(4) . . . . ?
C3 C4 C21 C20 0.7(5) . . . . ?
C5 N1 C6 C7 14.7(4) . . . . ?
C5 N1 C6 C15 -167.5(3) . . . . ?
C5 C4 C21 C20 179.7(3) . . . . ?
C6 N1 C5 O5 -2.0(5) . . . . ?
C6 N1 C5 C4 178.9(2) . . . . ?
C6 C7 C8 C9 4.2(4) . . . . ?
C6 C7 C8 C18 -178.8(3) . . . . ?
C6 C15 C16 O1 6.8(4) . . . . ?
C6 C15 C16 O7 -173.8(3) . . . . ?
C7 C6 C15 C14 -177.6(2) . . . . ?
C7 C6 C15 C16 -2.3(4) . . . . ?
C7 C8 C9 C10 177.3(3) . . . . ?
C7 C8 C18 C19 -177.8(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C8 C18 C19 C11 1.6(5) . . . . ?
C9 C8 C18 C19 -0.7(5) . . . . ?
C9 C10 C11 C19 1.8(6) . . . . ?
C10 C11 C19 C18 -2.2(6) . . . . ?
C12 O2 C13 O6 1.6(5) . . . . ?
C12 O2 C13 C14 -178.8(3) . . . . ?
C13 C14 C15 C6 80.6(3) . . . . ?
C13 C14 C15 C16 -94.7(3) . . . . ?
C14 C15 C16 O1 -177.7(3) . . . . ?
C14 C15 C16 O7 1.7(4) . . . . ?
C15 C6 C7 O3 -95.0(4) . . . . ?
C15 C6 C7 C8 85.2(3) . . . . ?
C17 O7 C16 O1 0.1(4) . . . . ?
C17 O7 C16 C15 -179.4(2) . . . . ?
C18 C8 C9 C10 0.3(5) . . . . ?
C20 C1 C2 C3 -0.2(5) . . . . ?
C21 C4 C5 O5 -15.3(4) . . . . ?
C21 C4 C5 N1 163.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
