# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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_039
_database_code_depnum_ccdc_archive 'CCDC 2101437'
loop_
_audit_author_name
_audit_author_address
'zhenyuan wang'
;Shenzhen Shinesky Biological Technology 
China
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-08-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H16 O4, C6 H6 N2 O'
_chemical_formula_sum            'C15 H22 N2 O5'
_chemical_formula_weight         310.34
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.5881(19)
_cell_length_b                   36.553(7)
_cell_length_c                   5.1905(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1629.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    933
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.5300
_cell_measurement_theta_min      4.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6335
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.666
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  66.00   1.00    1.00    --   40.36 -99.00  30.00   30
  2  ω     28.00  71.00   1.00    1.00    --   40.36-125.00 -30.00   43
  3  ω     28.00 102.00   1.00    2.00    --  108.83 -94.00  90.00   74
  4  ω     92.00 177.00   1.00    2.00    --  108.83  45.00 -30.00   85
  5  ω    149.00 178.00   1.00    3.00    --  108.83  81.00 -60.00   29
  6  ω    124.00 149.00   1.00    3.00    --  108.83 100.00-169.00   25
  7  ω     83.00 176.00   1.00    3.00    --  108.83  45.00 -90.00   93
  8  ω    102.00 171.00   1.00    3.00    --  108.83 125.00 150.00   69
  9  ω     37.00 137.00   1.00    3.00    --  108.83 -61.00-180.00  100
 10  ω     24.00  91.00   1.00    3.00    --   40.36-125.00-180.00   67
 11  ω   -109.00 -16.00   1.00    3.00    --  -40.36 -37.00 -30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0845618000
_diffrn_orient_matrix_UB_12      -0.0291814000
_diffrn_orient_matrix_UB_13      0.1621928000
_diffrn_orient_matrix_UB_21      -0.1290623000
_diffrn_orient_matrix_UB_22      0.0278163000
_diffrn_orient_matrix_UB_23      0.0631728000
_diffrn_orient_matrix_UB_31      -0.0908087000
_diffrn_orient_matrix_UB_32      -0.0123463000
_diffrn_orient_matrix_UB_33      -0.2408054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.380
_reflns_Friedel_fraction_full    0.486
_reflns_Friedel_fraction_max     0.470
_reflns_number_gt                1832
_reflns_number_total             2534
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+2.4811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2505
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Rigid bond restraints
 O3, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14)
5.c X=CH2 refined with riding coordinates:
 N2(H2C,H2D)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), 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 -0.0298(4) -0.63795(8) 0.1256(6) 0.0521(7) Uani 1 1 d . U . . .
H1 H 0.001860 -0.656112 0.049028 0.078 Uiso 1 1 calc R U . . .
O2 O 0.0088(4) -0.61055(8) -0.2522(6) 0.0639(8) Uani 1 1 d . U . . .
O3 O -0.3937(3) -0.32770(8) -0.3375(6) 0.0530(7) Uani 1 1 d . U . . .
O4 O -0.5797(3) -0.36311(8) -0.4941(6) 0.0546(7) Uani 1 1 d . U . . .
H4 H -0.585881 -0.346372 -0.598765 0.082 Uiso 1 1 calc R U . . .
C1 C -0.0418(6) -0.61013(11) -0.0389(9) 0.0523(6) Uani 1 1 d . U . . .
C2 C -0.1174(5) -0.57738(11) 0.0849(9) 0.0511(5) Uani 1 1 d . U . . .
H2A H -0.047947 -0.567456 0.214685 0.061 Uiso 1 1 calc R U . . .
H2B H -0.212394 -0.585033 0.170471 0.061 Uiso 1 1 calc R U . . .
C3 C -0.1554(6) -0.54791(11) -0.1089(10) 0.0520(5) Uani 1 1 d . U . . .
H3A H -0.226700 -0.557753 -0.236215 0.062 Uiso 1 1 calc R U . . .
H3B H -0.060701 -0.540793 -0.197480 0.062 Uiso 1 1 calc R U . . .
C4 C -0.2292(5) -0.51378(11) 0.0155(10) 0.0524(5) Uani 1 1 d . U . . .
H4A H -0.322277 -0.520952 0.108500 0.063 Uiso 1 1 calc R U . . .
H4B H -0.156635 -0.503403 0.138641 0.063 Uiso 1 1 calc R U . . .
C5 C -0.2718(6) -0.48466(11) -0.1843(9) 0.0538(5) Uani 1 1 d . U . . .
H5A H -0.179792 -0.478622 -0.283967 0.065 Uiso 1 1 calc R U . . .
H5B H -0.348618 -0.494702 -0.301630 0.065 Uiso 1 1 calc R U . . .
C6 C -0.3362(6) -0.44998(11) -0.0648(10) 0.0542(5) Uani 1 1 d . U . . .
H6A H -0.260717 -0.440350 0.056541 0.065 Uiso 1 1 calc R U . . .
H6B H -0.430047 -0.455900 0.030498 0.065 Uiso 1 1 calc R U . . .
C7 C -0.3741(5) -0.42052(11) -0.2634(10) 0.0545(5) Uani 1 1 d . U . . .
H7A H -0.280019 -0.414227 -0.356931 0.065 Uiso 1 1 calc R U . . .
H7B H -0.448614 -0.430169 -0.386243 0.065 Uiso 1 1 calc R U . . .
C8 C -0.4404(6) -0.38631(12) -0.1409(10) 0.0538(5) Uani 1 1 d . U . . .
H8A H -0.538468 -0.392319 -0.058287 0.065 Uiso 1 1 calc R U . . .
H8B H -0.369407 -0.377801 -0.008558 0.065 Uiso 1 1 calc R U . . .
C9 C -0.4670(5) -0.35617(12) -0.3300(10) 0.0525(6) Uani 1 1 d . U . . .
O5 O -0.5566(3) -0.20087(7) -0.5713(6) 0.0453(6) Uani 1 1 d . U . . .
N1 N -0.6576(4) -0.30710(9) -0.7777(7) 0.0440(5) Uani 1 1 d . U . . .
N2 N -0.6609(4) -0.17746(9) -0.9301(6) 0.0470(8) Uani 1 1 d . U . . .
H2C H -0.631176 -0.155686 -0.891049 0.056 Uiso 1 1 calc R U . . .
H2D H -0.711524 -0.181280 -1.070487 0.056 Uiso 1 1 calc R U . . .
C10 C -0.7487(5) -0.31290(12) -0.9796(8) 0.0432(5) Uani 1 1 d . U . . .
H10 H -0.775800 -0.336869 -1.019572 0.052 Uiso 1 1 calc R U . . .
C11 C -0.8054(5) -0.28521(11) -1.1332(8) 0.0435(5) Uani 1 1 d . U . . .
H11 H -0.866787 -0.290367 -1.276242 0.052 Uiso 1 1 calc R U . . .
C12 C -0.7682(5) -0.24926(12) -1.0686(8) 0.0433(5) Uani 1 1 d . U . . .
H12 H -0.805354 -0.229875 -1.167000 0.052 Uiso 1 1 calc R U . . .
C13 C -0.6772(5) -0.24301(10) -0.8603(8) 0.0419(4) Uani 1 1 d . U . . .
C14 C -0.6203(5) -0.27241(11) -0.7181(8) 0.0430(5) Uani 1 1 d . U . . .
H14 H -0.555041 -0.267944 -0.578609 0.052 Uiso 1 1 calc R U . . .
C15 C -0.6288(5) -0.20501(11) -0.7745(8) 0.0428(6) Uani 1 1 d . 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 H1 0.8200 . ?
O1 C1 1.332(5) . ?
O2 C1 1.190(6) . ?
O3 C9 1.217(5) . ?
O4 H4 0.8200 . ?
O4 C9 1.314(6) . ?
C1 C2 1.506(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.541(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.516(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.526(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.514(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.493(6) . ?
O5 C15 1.233(5) . ?
N1 C10 1.325(5) . ?
N1 C14 1.344(5) . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
N2 C15 1.320(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(6) . ?
C13 C14 1.392(6) . ?
C13 C15 1.517(5) . ?
C14 H14 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
C1 O1 H1 109.5 . . ?
C9 O4 H4 109.5 . . ?
O1 C1 C2 111.5(4) . . ?
O2 C1 O1 123.9(4) . . ?
O2 C1 C2 124.4(4) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.1(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 112.8(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.2(4) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.1(4) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.1(4) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 112.3(4) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.0(4) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O3 C9 O4 121.7(4) . . ?
O3 C9 C8 125.0(4) . . ?
O4 C9 C8 113.3(4) . . ?
C10 N1 C14 118.3(3) . . ?
H2C N2 H2D 120.0 . . ?
C15 N2 H2C 120.0 . . ?
C15 N2 H2D 120.0 . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C11 123.3(4) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 C15 123.2(4) . . ?
C14 C13 C15 117.1(4) . . ?
N1 C14 C13 121.5(4) . . ?
N1 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O5 C15 N2 122.3(4) . . ?
O5 C15 C13 120.1(4) . . ?
N2 C15 C13 117.5(4) . . ?

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 C1 C2 C3 -170.8(4) . . . . ?
O2 C1 C2 C3 13.2(7) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -178.2(4) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C6 C7 C8 C9 175.7(4) . . . . ?
C7 C8 C9 O3 -111.3(5) . . . . ?
C7 C8 C9 O4 68.5(5) . . . . ?
N1 C10 C11 C12 -1.8(6) . . . . ?
C10 N1 C14 C13 1.1(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C15 179.5(4) . . . . ?
C12 C13 C14 N1 -2.1(6) . . . . ?
C12 C13 C15 O5 174.0(4) . . . . ?
C12 C13 C15 N2 -8.9(6) . . . . ?
C14 N1 C10 C11 0.9(6) . . . . ?
C14 C13 C15 O5 -7.7(6) . . . . ?
C14 C13 C15 N2 169.4(4) . . . . ?
C15 C13 C14 N1 179.5(4) . . . . ?

_olex2_date_sample_data_collection 2020-08-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(5)
2 0.1(5)

