# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_t1
_database_code_depnum_ccdc_archive 'CCDC 2539445'
loop_
_audit_author_name
_audit_author_address
'Yang Lu'
;Ningbo University
China
;
_audit_update_record             
;
2026-05-05 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;
_audit_creation_date             2026-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 N2 O4'
_chemical_formula_sum            'C20 H20 N2 O4'
_chemical_formula_weight         352.38
_chemical_absolute_configuration syn
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.8132(4)
_cell_length_b                   5.6230(3)
_cell_length_c                   19.9273(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.0615(18)
_cell_angle_gamma                90
_cell_volume                     868.84(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.7804.
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    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15292
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.271
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                3017
_reflns_number_total             3097
_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 SMART APEX II diffractometer'
_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 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.056
_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)+(0.0303P)²+0.1201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0685
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C16(H16), C1(H1), C20(H20), C18(H18), C4(H4A), C19(H19),
 C2(H2A), C3(H3), C17(H17)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 -0.05092(17) -0.2966(3) -0.15888(6) 0.0367(4) Uani 1 1 d . . . . .
N2 N -0.64354(18) 0.2300(3) -0.30414(7) 0.0255(3) Uani 1 1 d . . . . .
H2 H -0.691156 0.088375 -0.309405 0.031 Uiso 1 1 calc R U . . .
O3 O -0.8399(2) 0.7970(3) -0.29584(8) 0.0410(4) Uani 1 1 d . . . . .
N1 N -0.28853(19) -0.1147(3) -0.12518(7) 0.0283(4) Uani 1 1 d . . . . .
O2 O -0.4096(2) 0.4382(3) -0.25987(8) 0.0467(4) Uani 1 1 d . . . . .
C11 C -0.4894(2) 0.2513(4) -0.26616(9) 0.0283(4) Uani 1 1 d . . . . .
O4 O -0.8866(2) 0.4643(3) -0.24117(7) 0.0432(4) Uani 1 1 d . . . . .
H4 H -0.940390 0.556574 -0.218048 0.065 Uiso 1 1 calc R U . . .
C12 C -0.8231(2) 0.5851(4) -0.28832(9) 0.0255(4) Uani 1 1 d . . . . .
C5 C -0.1841(2) -0.3838(4) -0.03246(10) 0.0301(4) Uani 1 1 d . . . . .
H5 H -0.148101 -0.494607 -0.063874 0.036 Uiso 1 1 calc R U . . .
C16 C -0.7166(2) 0.0662(4) -0.46611(10) 0.0306(4) Uani 1 1 d . . . . .
H16 H -0.702044 -0.043459 -0.429596 0.037 Uiso 1 1 calc R U . . .
C1 C -0.3237(3) -0.0174(4) -0.00889(10) 0.0335(5) Uani 1 1 d . . . . .
H1 H -0.384147 0.122714 -0.024258 0.040 Uiso 1 1 calc R U . . .
C20 C -0.8179(2) 0.4390(4) -0.51243(9) 0.0288(4) Uani 1 1 d . . . . .
H20 H -0.872405 0.588099 -0.507814 0.035 Uiso 1 1 calc R U . . .
C6 C -0.2653(2) -0.1743(4) -0.05514(9) 0.0268(4) Uani 1 1 d . . . . .
C18 C -0.6777(2) 0.1662(4) -0.58055(9) 0.0338(5) Uani 1 1 d . . . . .
H18 H -0.638429 0.125934 -0.622351 0.041 Uiso 1 1 calc R U . . .
C13 C -0.7336(2) 0.4325(3) -0.33661(8) 0.0238(4) Uani 1 1 d . . . . .
H13 H -0.648144 0.533671 -0.356927 0.029 Uiso 1 1 calc R U . . .
C15 C -0.7994(2) 0.2817(4) -0.45841(9) 0.0254(4) Uani 1 1 d . . . . .
C4 C -0.1556(2) -0.4305(4) 0.03649(10) 0.0342(5) Uani 1 1 d . . . . .
H4A H -0.099912 -0.573896 0.052076 0.041 Uiso 1 1 calc R U . . .
C19 C -0.7581(3) 0.3816(4) -0.57303(9) 0.0350(5) Uani 1 1 d . . . . .
H19 H -0.772392 0.491030 -0.609611 0.042 Uiso 1 1 calc R U . . .
C2 C -0.2931(3) -0.0669(4) 0.05975(10) 0.0385(5) Uani 1 1 d . . . . .
H2A H -0.331903 0.041187 0.091277 0.046 Uiso 1 1 calc R U . . .
C7 C -0.1791(2) -0.1690(4) -0.17074(8) 0.0266(4) Uani 1 1 d . . . . .
C8 C -0.2374(2) -0.0412(4) -0.23595(9) 0.0311(4) Uani 1 1 d . . . . .
H8A H -0.229971 -0.146228 -0.275359 0.037 Uiso 1 1 calc R U . . .
H8B H -0.166926 0.102793 -0.240622 0.037 Uiso 1 1 calc R U . . .
C14 C -0.8716(2) 0.3480(4) -0.39381(9) 0.0269(4) Uani 1 1 d . . . . .
H14A H -0.931936 0.208221 -0.377711 0.032 Uiso 1 1 calc R U . . .
H14B H -0.957859 0.476050 -0.403885 0.032 Uiso 1 1 calc R U . . .
C3 C -0.2075(2) -0.2701(5) 0.08271(9) 0.0365(5) Uani 1 1 d . . . . .
H3 H -0.184102 -0.300302 0.129854 0.044 Uiso 1 1 calc R U . . .
C10 C -0.4228(2) 0.0531(4) -0.15314(10) 0.0347(5) Uani 1 1 d . . . . .
H10A H -0.393049 0.217980 -0.138708 0.042 Uiso 1 1 calc R U . . .
H10B H -0.536046 0.011086 -0.138934 0.042 Uiso 1 1 calc R U . . .
C17 C -0.6550(2) 0.0098(4) -0.52666(10) 0.0340(5) Uani 1 1 d . . . . .
H17 H -0.597018 -0.136864 -0.531044 0.041 Uiso 1 1 calc R U . . .
C9 C -0.4247(2) 0.0246(4) -0.22974(9) 0.0299(4) Uani 1 1 d . . . . .
H9 H -0.501722 -0.110992 -0.245955 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.231(2) . ?
N2 H2 0.8800 . ?
N2 C11 1.346(2) . ?
N2 C13 1.448(2) . ?
O3 C12 1.206(3) . ?
N1 C6 1.425(2) . ?
N1 C7 1.356(2) . ?
N1 C10 1.469(2) . ?
O2 C11 1.221(3) . ?
C11 C9 1.522(3) . ?
O4 H4 0.8400 . ?
O4 C12 1.306(2) . ?
C12 C13 1.522(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C4 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(3) . ?
C16 C17 1.390(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.392(3) . ?
C1 C2 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C15 1.387(3) . ?
C20 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C18 C17 1.383(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.544(2) . ?
C15 C14 1.514(2) . ?
C4 H4A 0.9500 . ?
C4 C3 1.385(3) . ?
C19 H19 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(3) . ?
C7 C8 1.506(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.533(3) . ?
C17 H17 0.9500 . ?
C9 H9 1.0000 . ?

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
C11 N2 H2 118.9 . . ?
C11 N2 C13 122.22(17) . . ?
C13 N2 H2 118.9 . . ?
C6 N1 C10 121.43(15) . . ?
C7 N1 C6 126.01(16) . . ?
C7 N1 C10 111.74(15) . . ?
N2 C11 C9 114.55(17) . . ?
O2 C11 N2 122.99(18) . . ?
O2 C11 C9 122.44(16) . . ?
C12 O4 H4 109.5 . . ?
O3 C12 O4 123.91(18) . . ?
O3 C12 C13 122.02(17) . . ?
O4 C12 C13 113.97(17) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.60(19) . . ?
C4 C5 H5 120.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.68(19) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.7(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C15 120.9(2) . . ?
C5 C6 N1 121.11(17) . . ?
C5 C6 C1 119.76(17) . . ?
C1 C6 N1 119.12(18) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.38(18) . . ?
C17 C18 H18 120.3 . . ?
N2 C13 C12 113.36(14) . . ?
N2 C13 H13 108.4 . . ?
N2 C13 C14 110.17(16) . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C14 107.87(14) . . ?
C14 C13 H13 108.4 . . ?
C16 C15 C14 122.35(17) . . ?
C20 C15 C16 118.38(17) . . ?
C20 C15 C14 119.26(17) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4A 119.7 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.36(19) . . ?
C18 C19 H19 119.8 . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2A 119.6 . . ?
O1 C7 N1 124.58(16) . . ?
O1 C7 C8 126.63(16) . . ?
N1 C7 C8 108.76(16) . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C7 C8 C9 103.69(15) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 C13 113.85(14) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.38(18) . . ?
C2 C3 H3 120.3 . . ?
N1 C10 H10A 111.1 . . ?
N1 C10 H10B 111.1 . . ?
N1 C10 C9 103.27(15) . . ?
H10A C10 H10B 109.1 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C11 C9 C8 115.41(16) . . ?
C11 C9 C10 110.45(17) . . ?
C11 C9 H9 109.5 . . ?
C8 C9 C10 102.33(15) . . ?
C8 C9 H9 109.5 . . ?
C10 C9 H9 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 C7 C8 C9 163.7(2) . . . . ?
N2 C11 C9 C8 132.34(17) . . . . ?
N2 C11 C9 C10 -112.22(18) . . . . ?
N2 C13 C14 C15 -78.98(19) . . . . ?
O3 C12 C13 N2 148.18(18) . . . . ?
O3 C12 C13 C14 -89.6(2) . . . . ?
N1 C7 C8 C9 -18.4(2) . . . . ?
N1 C10 C9 C11 -153.82(16) . . . . ?
N1 C10 C9 C8 -30.4(2) . . . . ?
O2 C11 C9 C8 -49.4(3) . . . . ?
O2 C11 C9 C10 66.0(2) . . . . ?
C11 N2 C13 C12 -77.5(2) . . . . ?
C11 N2 C13 C14 161.53(16) . . . . ?
O4 C12 C13 N2 -35.3(2) . . . . ?
O4 C12 C13 C14 86.93(19) . . . . ?
C12 C13 C14 C15 156.82(16) . . . . ?
C5 C4 C3 C2 2.2(3) . . . . ?
C16 C15 C14 C13 78.1(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C20 C15 C14 C13 -102.7(2) . . . . ?
C6 N1 C7 O1 6.8(3) . . . . ?
C6 N1 C7 C8 -171.21(18) . . . . ?
C6 N1 C10 C9 -169.05(17) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C13 N2 C11 O2 -4.9(3) . . . . ?
C13 N2 C11 C9 173.35(15) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C15 C20 C19 C18 -0.4(3) . . . . ?
C4 C5 C6 N1 176.68(17) . . . . ?
C4 C5 C6 C1 -2.6(3) . . . . ?
C19 C20 C15 C16 1.1(3) . . . . ?
C19 C20 C15 C14 -178.11(17) . . . . ?
C19 C18 C17 C16 1.7(3) . . . . ?
C2 C1 C6 N1 -176.34(18) . . . . ?
C2 C1 C6 C5 2.9(3) . . . . ?
C7 N1 C6 C5 -33.5(3) . . . . ?
C7 N1 C6 C1 145.8(2) . . . . ?
C7 N1 C10 C9 20.8(2) . . . . ?
C7 C8 C9 C11 149.63(17) . . . . ?
C7 C8 C9 C10 29.7(2) . . . . ?
C10 N1 C6 C5 157.82(19) . . . . ?
C10 N1 C6 C1 -22.9(3) . . . . ?
C10 N1 C7 O1 176.4(2) . . . . ?
C10 N1 C7 C8 -1.6(2) . . . . ?
C17 C16 C15 C20 -0.4(3) . . . . ?
C17 C16 C15 C14 178.76(17) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2539447'
loop_
_audit_author_name
_audit_author_address
'Yang Lu'
;Ningbo University
China
;
_audit_update_record             
;
2026-05-05 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;
_audit_creation_date             2026-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 F2 N2 O4, 0.6[H2O]'
_chemical_formula_sum            'C20 H18.20 F2 N2 O4.60'
_chemical_formula_weight         398.16
_chemical_absolute_configuration syn
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      hexagonal
_space_group_IT_number           172
_space_group_name_H-M_alt        'P 64'
_space_group_name_Hall           'P 64'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'

_cell_length_a                   26.4437(8)
_cell_length_b                   26.4437(8)
_cell_length_c                   4.9534(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2999.7(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    168.0
_cell_measurement_theta_max      66.40
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1573 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.8409.
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    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.0026
_exptl_crystal_size_min          0.0026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            33287
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.527
_diffrn_reflns_theta_max         66.527
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      168.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2797
_reflns_number_total             3509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART APEX II diffractometer'
_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 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1281
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C17(H17), C19(H19), C18(H18), C2(H2), C1(H1), C6(H6)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.34228(14) 0.32026(14) 0.1466(6) 0.0434(7) Uani 1 1 d . . . . .
O3 O 0.23183(12) 0.41244(13) 0.5005(6) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.226205 0.433024 0.612166 0.060 Uiso 1 1 calc R U . . .
O2 O 0.28132(14) 0.40245(13) 0.8416(6) 0.0423(7) Uani 1 1 d . . . . .
O4 O 0.47431(13) 0.27751(12) 0.0913(7) 0.0504(9) Uani 1 1 d . . . . .
N2 N 0.31141(13) 0.33522(13) 0.5492(7) 0.0316(7) Uani 1 1 d . . . . .
N1 N 0.47915(14) 0.34941(13) 0.3627(8) 0.0371(8) Uani 1 1 d . . . . .
F2 F 0.50900(16) 0.45007(14) 0.0827(9) 0.0852(12) Uani 1 1 d . . . . .
F1 F 0.56993(14) 0.33573(15) 0.5371(13) 0.1109(19) Uani 1 1 d . . . . .
C8 C 0.39365(17) 0.26046(16) 0.3897(9) 0.0344(9) Uani 1 1 d . . . . .
H8A H 0.392633 0.230312 0.511644 0.041 Uiso 1 1 calc R U . . .
H8B H 0.363086 0.240999 0.250081 0.041 Uiso 1 1 calc R U . . .
C7 C 0.45231(17) 0.29494(16) 0.2623(9) 0.0345(9) Uani 1 1 d . . . . .
C11 C 0.34385(16) 0.32042(17) 0.3937(9) 0.0332(9) Uani 1 1 d . . . . .
C12 C 0.26345(16) 0.39224(16) 0.6144(8) 0.0298(8) Uani 1 1 d . . . . .
C14 C 0.21685(16) 0.30310(17) 0.3082(8) 0.0344(9) Uani 1 1 d . . . . .
H14A H 0.197920 0.319103 0.190691 0.041 Uiso 1 1 calc R U . . .
H14B H 0.226428 0.278220 0.194634 0.041 Uiso 1 1 calc R U . . .
C15 C 0.17376(16) 0.26539(16) 0.5225(8) 0.0317(8) Uani 1 1 d . . . . .
C16 C 0.17716(17) 0.22034(17) 0.6511(9) 0.0392(10) Uani 1 1 d . . . . .
H16 H 0.207962 0.213198 0.606110 0.047 Uiso 1 1 calc R U . . .
C9 C 0.38401(17) 0.30451(18) 0.5485(9) 0.0357(9) Uani 1 1 d . . . . .
H9 H 0.367710 0.288882 0.731501 0.043 Uiso 1 1 calc R U . . .
C13 C 0.27435(16) 0.35443(16) 0.4195(8) 0.0301(8) Uani 1 1 d . . . . .
H13 H 0.296575 0.379533 0.262582 0.036 Uiso 1 1 calc R U . . .
C20 C 0.12786(17) 0.27456(18) 0.5967(9) 0.0389(10) Uani 1 1 d . . . . .
H20 H 0.124400 0.304862 0.511318 0.047 Uiso 1 1 calc R U . . .
C10 C 0.44557(17) 0.35908(18) 0.5716(9) 0.0384(10) Uani 1 1 d . . . . .
H10A H 0.444294 0.395273 0.536232 0.046 Uiso 1 1 calc R U . . .
H10B H 0.462488 0.361671 0.752870 0.046 Uiso 1 1 calc R U . . .
C4 C 0.53824(19) 0.39105(18) 0.3058(11) 0.0462(11) Uani 1 1 d . . . . .
C17 C 0.13638(19) 0.1857(2) 0.8436(11) 0.0467(11) Uani 1 1 d . . . . .
H17 H 0.138972 0.154612 0.925432 0.056 Uiso 1 1 calc R U . . .
C19 C 0.08761(18) 0.24083(18) 0.7901(10) 0.0438(10) Uani 1 1 d . . . . .
H19 H 0.056959 0.248108 0.836223 0.053 Uiso 1 1 calc R U . . .
C18 C 0.09161(18) 0.19622(19) 0.9180(10) 0.0445(11) Uani 1 1 d . . . . .
H18 H 0.064340 0.173286 1.053741 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5529(2) 0.4417(2) 0.1633(13) 0.0603(14) Uani 1 1 d . . . . .
C2 C 0.6099(3) 0.4823(2) 0.0999(15) 0.0772(19) Uani 1 1 d . . . . .
H2 H 0.618635 0.516420 0.000108 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5830(2) 0.3831(2) 0.3896(16) 0.0698(18) Uani 1 1 d . . . . .
C1 C 0.6532(3) 0.4726(3) 0.1831(18) 0.089(2) Uani 1 1 d . . . . .
H1 H 0.692605 0.500161 0.139605 0.107 Uiso 1 1 calc R U . . .
C6 C 0.6410(2) 0.4230(3) 0.331(2) 0.096(3) Uani 1 1 d . . . . .
H6 H 0.671505 0.416520 0.390172 0.115 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 C11 1.224(5) . ?
O3 H3 0.8400 . ?
O3 C12 1.323(5) . ?
O2 C12 1.198(5) . ?
O4 C7 1.240(5) . ?
N2 C11 1.348(5) . ?
N2 C13 1.459(5) . ?
N1 C7 1.343(5) . ?
N1 C10 1.467(5) . ?
N1 C4 1.419(5) . ?
F2 C3 1.346(7) . ?
F1 C5 1.337(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.490(6) . ?
C8 C9 1.529(5) . ?
C11 C9 1.530(5) . ?
C12 C13 1.518(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(6) . ?
C14 C13 1.547(5) . ?
C15 C16 1.393(6) . ?
C15 C20 1.401(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.548(6) . ?
C13 H13 1.0000 . ?
C20 H20 0.9500 . ?
C20 C19 1.377(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 C3 1.387(7) . ?
C4 C5 1.367(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C3 C2 1.381(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.358(10) . ?
C5 C6 1.389(8) . ?
C1 H1 0.9500 . ?
C1 C6 1.393(10) . ?
C6 H6 0.9500 . ?

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
C12 O3 H3 109.5 . . ?
C11 N2 C13 119.0(3) . . ?
C7 N1 C10 114.0(3) . . ?
C7 N1 C4 123.1(4) . . ?
C4 N1 C10 122.2(3) . . ?
H8A C8 H8B 108.7 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
C7 C8 C9 105.7(3) . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
O4 C7 N1 123.9(4) . . ?
O4 C7 C8 126.9(3) . . ?
N1 C7 C8 109.3(3) . . ?
O1 C11 N2 123.1(4) . . ?
O1 C11 C9 121.8(4) . . ?
N2 C11 C9 115.0(3) . . ?
O3 C12 C13 111.2(3) . . ?
O2 C12 O3 124.6(4) . . ?
O2 C12 C13 124.2(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C15 C14 C13 114.5(3) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 C20 117.4(4) . . ?
C20 C15 C14 120.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C8 C9 C11 110.8(3) . . ?
C8 C9 H9 110.7 . . ?
C8 C9 C10 104.5(3) . . ?
C11 C9 H9 110.7 . . ?
C11 C9 C10 109.4(3) . . ?
C10 C9 H9 110.7 . . ?
N2 C13 C12 109.3(3) . . ?
N2 C13 C14 112.8(3) . . ?
N2 C13 H13 107.4 . . ?
C12 C13 C14 112.2(3) . . ?
C12 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
N1 C10 C9 103.4(3) . . ?
N1 C10 H10A 111.1 . . ?
N1 C10 H10B 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C3 C4 N1 121.2(4) . . ?
C5 C4 N1 121.5(4) . . ?
C5 C4 C3 117.3(4) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
F2 C3 C4 117.5(4) . . ?
F2 C3 C2 120.0(5) . . ?
C2 C3 C4 122.4(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.6 . . ?
F1 C5 C4 118.1(4) . . ?
F1 C5 C6 119.7(6) . . ?
C4 C5 C6 122.2(6) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(5) . . ?
C6 C1 H1 119.4 . . ?
C5 C6 C1 118.2(6) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?

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 C11 C9 C8 -30.3(5) . . . . ?
O1 C11 C9 C10 84.3(5) . . . . ?
O3 C12 C13 N2 177.5(3) . . . . ?
O3 C12 C13 C14 -56.5(4) . . . . ?
O2 C12 C13 N2 -2.4(5) . . . . ?
O2 C12 C13 C14 123.6(4) . . . . ?
N2 C11 C9 C8 150.5(3) . . . . ?
N2 C11 C9 C10 -94.8(4) . . . . ?
N1 C4 C3 F2 0.5(8) . . . . ?
N1 C4 C3 C2 -178.5(5) . . . . ?
N1 C4 C5 F1 -2.6(9) . . . . ?
N1 C4 C5 C6 178.7(7) . . . . ?
F2 C3 C2 C1 -179.8(6) . . . . ?
F1 C5 C6 C1 -178.3(7) . . . . ?
C8 C9 C10 N1 17.2(4) . . . . ?
C7 N1 C10 C9 -12.7(5) . . . . ?
C7 N1 C4 C3 115.4(5) . . . . ?
C7 N1 C4 C5 -64.8(7) . . . . ?
C7 C8 C9 C11 101.3(4) . . . . ?
C7 C8 C9 C10 -16.3(4) . . . . ?
C11 N2 C13 C12 -155.7(3) . . . . ?
C11 N2 C13 C14 78.7(4) . . . . ?
C11 C9 C10 N1 -101.4(4) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C14 C15 C20 C19 179.6(4) . . . . ?
C15 C14 C13 N2 70.2(4) . . . . ?
C15 C14 C13 C12 -53.8(4) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C15 C20 C19 C18 0.0(7) . . . . ?
C16 C15 C20 C19 0.4(6) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C9 C8 C7 O4 -171.0(4) . . . . ?
C9 C8 C7 N1 9.3(4) . . . . ?
C13 N2 C11 O1 -2.7(6) . . . . ?
C13 N2 C11 C9 176.4(3) . . . . ?
C13 C14 C15 C16 -83.2(5) . . . . ?
C13 C14 C15 C20 97.5(4) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
C20 C19 C18 C17 -1.1(7) . . . . ?
C10 N1 C7 O4 -177.4(4) . . . . ?
C10 N1 C7 C8 2.4(5) . . . . ?
C10 N1 C4 C3 -75.3(6) . . . . ?
C10 N1 C4 C5 104.5(6) . . . . ?
C4 N1 C7 O4 -7.2(7) . . . . ?
C4 N1 C7 C8 172.5(4) . . . . ?
C4 N1 C10 C9 177.0(4) . . . . ?
C4 C3 C2 C1 -0.8(10) . . . . ?
C4 C5 C6 C1 0.4(12) . . . . ?
C3 C4 C5 F1 177.2(6) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C3 C2 C1 C6 -0.4(11) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
C5 C4 C3 F2 -179.3(5) . . . . ?
C5 C4 C3 C2 1.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.445 165.1 36.2 '3.6 H2O'
2 0.000 0.500 0.261 31.9 1.3 ?
3 0.333 0.667 -0.988 44.1 1.4 ?
4 0.500 0.500 0.594 31.9 1.3 ?
5 0.500 0.000 0.927 31.9 1.3 ?
6 0.667 0.333 -0.947 44.1 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
