# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_Cu-AIN
_database_code_depnum_ccdc_archive 'CCDC 2539386'
loop_
_audit_author_name
_audit_author_address
'Rui-Biao Lin'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2026-03-20 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        Cu-AIN
_chemical_formula_moiety         'C12 H10 Cu N4 O4, 1[C4H9NO]'
_chemical_formula_sum            'C16 H19 Cu N5 O5'
_chemical_formula_weight         424.90
_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'
Cu Cu -1.9646 0.5888 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.0467(4)
_cell_length_b                   15.8683(4)
_cell_length_c                   16.0187(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3570.52(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6250
_cell_measurement_theta_min      4.9890
_cell_oxdiff_angle_alpha         90.014(3)
_cell_oxdiff_angle_beta          90.045(4)
_cell_oxdiff_angle_gamma         90.035(3)
_cell_oxdiff_length_a            14.0414(7)
_cell_oxdiff_length_b            15.8632(6)
_cell_oxdiff_length_c            16.0300(8)
_cell_oxdiff_measurement_reflns_used 3943
_cell_oxdiff_volume              3570.5(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10135
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.552
_diffrn_reflns_theta_min         5.030
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   1.00   0.50    0.28    --  -46.81  20.00-159.00   60
  2  ω    -52.00 -26.00   0.50    1.14    --  -97.00  57.00 -90.00   52
  3  ω   -107.00 -31.00   0.50    1.14    --  -97.00 105.00  -6.00  152
  4  ω    -69.00 -29.00   0.50    1.14    --  -97.00  57.00 120.00   80
  5  ω    -29.00  27.00   0.50    0.28    --  -46.81  19.00 -30.00  112
  6  ω    -29.00  22.00   0.50    0.28    --   46.81 -19.00 -30.00  102
  7  ω     36.00 113.00   0.50    1.14    --  106.42-131.00 177.00  154
  8  ω     35.00  63.00   0.50    1.14    --  106.42 -57.00 -60.00   56
  9  ω     92.00 152.00   0.50    1.14    --  106.42  20.00-159.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_hkl        
;
43d27f6349ee874c431ad5a68a48adcfe88033
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2828
_reflns_number_total             3417
_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       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.102
_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)+(0.0918P)²+8.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N00K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 N009(H00A,H00B), N00K(H00D,H00E)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00F(H00F), C00L(H00L), C00M(H00M), C00D(H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu01 Cu 0.37892(4) 0.51427(3) 0.28460(3) 0.01658(19) Uani 1 1 d . . . . .
O002 O 0.37027(19) 0.50110(16) 0.40772(16) 0.0208(6) Uani 1 1 d . . . . .
O003 O 0.46913(19) 0.08274(15) 0.23990(17) 0.0228(6) Uani 1 1 d . . . . .
O004 O 0.60862(18) 0.13950(17) 0.20837(17) 0.0225(6) Uani 1 1 d . . . . .
O005 O 0.2226(2) 0.50252(16) 0.35932(17) 0.0236(6) Uani 1 1 d . . . . .
N008 N 0.4221(2) 0.39690(19) 0.26921(18) 0.0200(6) Uani 1 1 d . . . . .
C00C C 0.3717(3) 0.3337(2) 0.2980(2) 0.0222(8) Uani 1 1 d . . . . .
H00C H 0.314815 0.345857 0.327741 0.027 Uiso 1 1 calc R U . . .
C00H C 0.3980(3) 0.2477(3) 0.2870(2) 0.0237(8) Uani 1 1 d . . . . .
C00B C 0.4841(3) 0.2333(2) 0.2432(2) 0.0189(7) Uani 1 1 d . . . . .
C00G C 0.5357(3) 0.3023(2) 0.2139(2) 0.0213(8) Uani 1 1 d . . . . .
H00G H 0.593204 0.293326 0.184028 0.026 Uiso 1 1 calc R U . . .
C00F C 0.5045(3) 0.3826(2) 0.2276(2) 0.0235(8) Uani 1 1 d . . . . .
H00F H 0.540884 0.428888 0.207721 0.028 Uiso 1 1 calc R U . . .
N009 N 0.3419(3) 0.1864(2) 0.3171(2) 0.0320(8) Uani 1 1 d . . . . .
H00A H 0.375747 0.140188 0.324541 0.038 Uiso 1 1 d R U . . .
H00B H 0.317446 0.202143 0.365460 0.038 Uiso 1 1 d R U . . .
C00A C 0.2795(3) 0.4991(2) 0.4179(2) 0.0188(7) Uani 1 1 d . . . . .
C00E C 0.5224(3) 0.1459(2) 0.2293(2) 0.0197(7) Uani 1 1 d . . . . .
N00K N 0.4011(3) 0.4975(3) 0.5731(3) 0.0467(11) Uani 1 1 d . U . . .
H00D H 0.426899 0.471055 0.616477 0.056 Uiso 1 1 d R U . . .
H00E H 0.423782 0.474154 0.526621 0.056 Uiso 1 1 d R U . . .
C00L C 0.1471(3) 0.4810(3) 0.5197(3) 0.0289(9) Uani 1 1 d . . . . .
H00L H 0.105342 0.477877 0.473115 0.035 Uiso 1 1 calc R U . . .
C00M C 0.1103(3) 0.4748(3) 0.5993(3) 0.0288(9) Uani 1 1 d . . . . .
H00M H 0.043815 0.467013 0.606727 0.035 Uiso 1 1 calc R U . . .
N007 N 0.1673(2) 0.47967(19) 0.66659(19) 0.0210(6) Uani 1 1 d . . . . .
C00D C 0.2602(3) 0.4859(2) 0.6555(2) 0.0228(8) Uani 1 1 d . . . . .
H00H H 0.299748 0.487318 0.703582 0.027 Uiso 1 1 calc R U . . .
C00J C 0.3039(3) 0.4906(3) 0.5768(2) 0.0236(8) Uani 1 1 d . . . . .
C00I C 0.2442(3) 0.4917(2) 0.5064(2) 0.0198(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O002 1.987(3) . ?
Cu01 O003 2.427(3) 3_655 ?
Cu01 O004 1.998(3) 3_655 ?
Cu01 O005 2.508(3) . ?
Cu01 N008 1.974(3) . ?
Cu01 N007 2.001(3) 2_564 ?
O002 C00A 1.285(5) . ?
O003 C00E 1.262(5) . ?
O004 C00E 1.261(5) . ?
O005 C00A 1.234(5) . ?
N008 C00C 1.311(5) . ?
N008 C00F 1.355(5) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.425(6) . ?
C00H C00B 1.415(5) . ?
C00H N009 1.342(5) . ?
C00B C00G 1.394(5) . ?
C00B C00E 1.505(5) . ?
C00G H00G 0.9500 . ?
C00G C00F 1.365(6) . ?
C00F H00F 0.9500 . ?
N009 H00A 0.8825 . ?
N009 H00B 0.8828 . ?
C00A C00I 1.506(5) . ?
N00K H00D 0.8892 . ?
N00K H00E 0.8907 . ?
N00K C00J 1.371(5) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.380(6) . ?
C00L C00I 1.391(6) . ?
C00M H00M 0.9500 . ?
C00M N007 1.344(5) . ?
N007 C00D 1.321(5) . ?
C00D H00H 0.9500 . ?
C00D C00J 1.405(5) . ?
C00J C00I 1.406(5) . ?

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
O002 Cu01 O003 105.16(10) . 3_655 ?
O002 Cu01 O004 93.10(11) . 3_655 ?
O002 Cu01 O005 57.65(10) . . ?
O002 Cu01 N007 157.36(13) . 2_564 ?
O003 Cu01 O005 151.71(9) 3_655 . ?
O004 Cu01 O003 59.12(9) 3_655 3_655 ?
O004 Cu01 O005 97.11(10) 3_655 . ?
O004 Cu01 N007 91.94(12) 3_655 2_564 ?
N008 Cu01 O002 92.50(12) . . ?
N008 Cu01 O003 97.59(11) . 3_655 ?
N008 Cu01 O004 156.70(12) . 3_655 ?
N008 Cu01 O005 104.98(11) . . ?
N008 Cu01 N007 91.55(12) . 2_564 ?
N007 Cu01 O003 96.36(12) 2_564 3_655 ?
N007 Cu01 O005 99.81(12) 2_564 . ?
C00A O002 Cu01 100.9(2) . . ?
C00E O003 Cu01 79.2(2) . 3_645 ?
C00E O004 Cu01 98.6(2) . 3_645 ?
C00A O005 Cu01 78.4(2) . . ?
C00C N008 Cu01 120.8(3) . . ?
C00C N008 C00F 120.4(3) . . ?
C00F N008 Cu01 118.8(3) . . ?
N008 C00C H00C 118.4 . . ?
N008 C00C C00H 123.3(3) . . ?
C00H C00C H00C 118.4 . . ?
C00B C00H C00C 115.9(3) . . ?
N009 C00H C00C 119.8(4) . . ?
N009 C00H C00B 124.3(4) . . ?
C00H C00B C00E 121.8(3) . . ?
C00G C00B C00H 119.0(3) . . ?
C00G C00B C00E 119.2(3) . . ?
C00B C00G H00G 119.6 . . ?
C00F C00G C00B 120.8(3) . . ?
C00F C00G H00G 119.6 . . ?
N008 C00F C00G 120.6(4) . . ?
N008 C00F H00F 119.7 . . ?
C00G C00F H00F 119.7 . . ?
C00H N009 H00A 109.5 . . ?
C00H N009 H00B 109.9 . . ?
H00A N009 H00B 109.1 . . ?
O002 C00A C00I 116.6(3) . . ?
O005 C00A O002 123.1(3) . . ?
O005 C00A C00I 120.3(3) . . ?
O003 C00E Cu01 71.32(19) . 3_645 ?
O003 C00E C00B 120.0(3) . . ?
O004 C00E Cu01 51.73(18) . 3_645 ?
O004 C00E O003 122.8(3) . . ?
O004 C00E C00B 117.2(3) . . ?
C00B C00E Cu01 167.2(3) . 3_645 ?
H00D N00K H00E 108.1 . . ?
C00J N00K H00D 109.6 . . ?
C00J N00K H00E 111.1 . . ?
C00M C00L H00L 119.4 . . ?
C00M C00L C00I 121.2(4) . . ?
C00I C00L H00L 119.4 . . ?
C00L C00M H00M 119.5 . . ?
N007 C00M C00L 121.0(4) . . ?
N007 C00M H00M 119.5 . . ?
C00M N007 Cu01 124.6(3) . 2_565 ?
C00D N007 Cu01 116.3(3) . 2_565 ?
C00D N007 C00M 119.0(3) . . ?
N007 C00D H00H 118.1 . . ?
N007 C00D C00J 123.8(4) . . ?
C00J C00D H00H 118.1 . . ?
N00K C00J C00D 118.6(4) . . ?
N00K C00J C00I 123.9(4) . . ?
C00D C00J C00I 117.4(4) . . ?
C00L C00I C00A 118.5(3) . . ?
C00L C00I C00J 117.4(4) . . ?
C00J C00I C00A 124.0(3) . . ?

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
Cu01 O002 C00A O005 1.9(4) . . . . ?
Cu01 O002 C00A C00I -178.4(3) . . . . ?
Cu01 O003 C00E O004 5.3(3) 3_645 . . . ?
Cu01 O003 C00E C00B -173.5(3) 3_645 . . . ?
Cu01 O004 C00E O003 -6.4(4) 3_645 . . . ?
Cu01 O004 C00E C00B 172.4(3) 3_645 . . . ?
Cu01 O005 C00A O002 -1.5(3) . . . . ?
Cu01 O005 C00A C00I 178.8(3) . . . . ?
Cu01 N008 C00C C00H 178.4(3) . . . . ?
Cu01 N008 C00F C00G -178.5(3) . . . . ?
Cu01 N007 C00D C00J -174.0(3) 2_565 . . . ?
O002 C00A C00I C00L -173.8(3) . . . . ?
O002 C00A C00I C00J 2.8(5) . . . . ?
O005 C00A C00I C00L 5.9(5) . . . . ?
O005 C00A C00I C00J -177.5(3) . . . . ?
N008 C00C C00H C00B 0.8(6) . . . . ?
N008 C00C C00H N009 -178.9(4) . . . . ?
C00C N008 C00F C00G 0.9(5) . . . . ?
C00C C00H C00B C00G -0.6(5) . . . . ?
C00C C00H C00B C00E 178.0(3) . . . . ?
C00H C00B C00G C00F 0.6(5) . . . . ?
C00H C00B C00E Cu01 -135.3(10) . . . 3_645 ?
C00H C00B C00E O003 15.6(5) . . . . ?
C00H C00B C00E O004 -163.3(3) . . . . ?
C00B C00G C00F N008 -0.7(6) . . . . ?
C00G C00B C00E Cu01 43.3(13) . . . 3_645 ?
C00G C00B C00E O003 -165.8(3) . . . . ?
C00G C00B C00E O004 15.3(5) . . . . ?
C00F N008 C00C C00H -1.0(6) . . . . ?
N009 C00H C00B C00G 179.1(4) . . . . ?
N009 C00H C00B C00E -2.2(6) . . . . ?
C00E C00B C00G C00F -178.1(3) . . . . ?
N00K C00J C00I C00A 1.0(7) . . . . ?
N00K C00J C00I C00L 177.7(4) . . . . ?
C00L C00M N007 Cu01 172.2(3) . . . 2_565 ?
C00L C00M N007 C00D -3.6(6) . . . . ?
C00M C00L C00I C00A -179.2(4) . . . . ?
C00M C00L C00I C00J 3.9(6) . . . . ?
C00M N007 C00D C00J 2.2(6) . . . . ?
N007 C00D C00J N00K 179.6(4) . . . . ?
N007 C00D C00J C00I 2.3(6) . . . . ?
C00D C00J C00I C00A 178.2(3) . . . . ?
C00D C00J C00I C00L -5.2(6) . . . . ?
C00I C00L C00M N007 0.6(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 380 electrons were 
found in a volume of 1268Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C4H9NO] per Asymmetric Unit 
which account for 384 electrons 
per unit cell.
;
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 -0.312 0.250 0.000 317.4 95.3 '2 C4H9NO'
2 -0.717 0.250 0.500 317.4 95.4 '2 C4H9NO'
3 -0.705 0.750 0.500 317.4 95.3 '2 C4H9NO'
4 -0.573 0.750 0.000 317.4 95.4 '2 C4H9NO'

_platon_squeeze_special_details  
;
A solvent mask was calculated and 344 electrons were 
found in a volume of 1264Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C2H8N] per Asymmetric Unit 
which account for 216 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.502
_oxdiff_exptl_absorpt_empirical_full_min 0.736
