# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2193251'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-03-26 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_1_sq                
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       8.97 eA-3
RESPONSE: There still exists a large Q peak around Cd1, but none was seen in difference Fourier syntheses and squeezing with program PLATON did not give significant improvement or change. It doesn?t affect the structure confirmation.
;
# Added during the CSD deposition process: Sunday 26 March 2023 03:34 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H12 Cd1.50 N O6, 4[C4H9ON]'
_chemical_formula_sum            'C37 H48 Cd1.50 N5 O10'
_chemical_formula_weight         891.40

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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   41.5946(11)
_cell_length_b                   41.5946(11)
_cell_length_c                   28.0270(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41993(3)
_cell_formula_units_Z            36
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      3.609
_cell_measurement_theta_max      68.140

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             16452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    5.959
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.341
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90807
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.609
_diffrn_reflns_theta_max         68.390
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             8233
_reflns_number_gt                6820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8233
_refine_ls_number_parameters     322
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3466
_refine_ls_wR_factor_gt          0.2981
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.833333 0.666667 -0.333333 0.0418(3) Uani 1 2 d S . P . .
Cd2 Cd 0.92372(2) 0.74477(2) 0.19844(2) 0.0900(3) Uani 1 1 d . . . . .
O6 O 0.92346(11) 0.74406(12) 0.12937(12) 0.0605(9) Uani 1 1 d . . . . .
O5 O 0.86627(10) 0.70135(12) 0.10455(12) 0.0604(9) Uani 1 1 d . . . . .
O4 O 1.12332(9) 0.77890(11) -0.13475(15) 0.0645(10) Uani 1 1 d . . . . .
O3 O 1.10153(9) 0.72178(11) -0.11074(13) 0.0590(8) Uani 1 1 d . . . . .
O2 O 0.87788(9) 0.71698(12) -0.29368(13) 0.0632(9) Uani 1 1 d . . . . .
O1 O 0.85472(10) 0.74707(13) -0.25214(13) 0.0659(9) Uani 1 1 d . . . . .
C21 C 0.93514(14) 0.7346(2) -0.13136(19) 0.0679(10) Uani 1 1 d . U . . .
C20 C 0.89979(14) 0.72298(18) 0.09818(17) 0.0591(9) Uani 1 1 d . U . . .
C19 C 1.03468(14) 0.71828(18) -0.08136(18) 0.0642(10) Uani 1 1 d . U . . .
H19A H 1.040700 0.701625 -0.065945 0.077 Uiso 1 1 calc R U . . .
C18 C 0.87448(14) 0.7316(2) -0.25625(18) 0.0636(10) Uani 1 1 d . U . . .
C17 C 0.99131(14) 0.73875(19) -0.09656(18) 0.0648(9) Uani 1 1 d . U . . .
C16 C 0.89102(15) 0.70585(19) 0.01183(18) 0.0650(10) Uani 1 1 d . U . . .
H16A H 0.865329 0.690155 0.018196 0.078 Uiso 1 1 calc R U . . .
C15 C 1.06023(12) 0.74587(16) -0.11091(16) 0.0579(10) Uani 1 1 d . U . . .
C14 C 0.89527(14) 0.73169(18) -0.21269(18) 0.0651(10) Uani 1 1 d . U . . .
C13 C 0.91474(14) 0.72664(19) 0.04859(17) 0.0607(9) Uani 1 1 d . U . . .
C12 C 0.93893(15) 0.71936(19) -0.17451(19) 0.0658(10) Uani 1 1 d . U . . .
H12A H 0.955340 0.709710 -0.175927 0.079 Uiso 1 1 calc R U . . .
C11 C 1.05187(14) 0.77028(17) -0.13283(18) 0.0595(10) Uani 1 1 d . U . . .
H11A H 1.069934 0.789681 -0.152144 0.071 Uiso 1 1 calc R U . . .
C10 C 1.01703(14) 0.76672(19) -0.12686(18) 0.0639(9) Uani 1 1 d . U . . .
H10A H 1.010742 0.782908 -0.142983 0.077 Uiso 1 1 calc R U . . .
C9 C 0.90439(15) 0.7077(2) -0.03421(19) 0.0679(10) Uani 1 1 d . U . . .
H9A H 0.888246 0.692257 -0.058687 0.081 Uiso 1 1 calc R U . . .
C8 C 0.95164(15) 0.7506(2) 0.03897(18) 0.0687(11) Uani 1 1 d . U . . .
H8A H 0.968008 0.764637 0.064072 0.082 Uiso 1 1 calc R U . . .
N1 N 0.95564(13) 0.7355(2) -0.09116(16) 0.0803(16) Uani 1 1 d . . . . .
C7 C 0.99968(15) 0.71508(19) -0.07430(19) 0.0691(10) Uani 1 1 d . U . . .
H7A H 0.982000 0.696308 -0.053924 0.083 Uiso 1 1 calc R U . . .
C6 C 0.94167(15) 0.7324(2) -0.04410(19) 0.0671(9) Uani 1 1 d . U . . .
C5 C 0.96516(15) 0.7543(2) -0.00740(19) 0.0706(10) Uani 1 1 d . U . . .
H5A H 0.990412 0.771728 -0.014062 0.085 Uiso 1 1 calc R U . . .
C4 C 0.91931(15) 0.7182(2) -0.2145(2) 0.0685(10) Uani 1 1 d . U . . .
H4A H 0.922394 0.708084 -0.243381 0.082 Uiso 1 1 calc R U . . .
C3 C 0.91048(16) 0.7473(2) -0.1299(2) 0.0708(10) Uani 1 1 d . U . . .
H3A H 0.906754 0.756715 -0.100821 0.085 Uiso 1 1 calc R U . . .
C2 C 0.89089(16) 0.7468(2) -0.17021(19) 0.0699(11) Uani 1 1 d . U . . .
H2A H 0.874581 0.756541 -0.168999 0.084 Uiso 1 1 calc R U . . .
C1 C 1.09737(13) 0.74879(17) -0.11933(17) 0.0582(10) Uani 1 1 d . U . . .
O7 O 0.96293(16) 0.79750(13) 0.20508(17) 0.0827(12) Uani 1 1 d . . . . .
C25 C 1.0179(3) 0.7972(3) 0.1816(3) 0.103(2) Uani 1 1 d . U . . .
H25A H 1.042505 0.815513 0.169606 0.154 Uiso 1 1 calc R U . . .
H25B H 1.020622 0.786866 0.211782 0.154 Uiso 1 1 calc R U . . .
H25C H 1.005420 0.777225 0.158215 0.154 Uiso 1 1 calc R U . . .
C24 C 0.9955(3) 0.8154(3) 0.1897(4) 0.106(2) Uani 1 1 d . U . . .
N2 N 1.0110(3) 0.8506(3) 0.1804(7) 0.175(6) Uani 1 1 d D . . . .
C23 C 0.9900(5) 0.8723(5) 0.1822(3) 0.150(4) Uani 1 1 d D U . . .
H23A H 0.964006 0.854377 0.189410 0.225 Uiso 1 1 d R U . . .
H23B H 1.004445 0.879745 0.211782 0.225 Uiso 1 1 d DR U . . .
H23C H 0.991503 0.894270 0.166919 0.225 Uiso 1 1 d R U . . .
C22 C 1.0499(4) 0.8770(4) 0.1705(5) 0.137(3) Uani 1 1 d . U . . .
H22A H 1.052861 0.901623 0.164879 0.205 Uiso 1 1 calc R U . . .
H22B H 1.065096 0.878150 0.197812 0.205 Uiso 1 1 calc R U . . .
H22C H 1.057767 0.869061 0.142073 0.205 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
Cd1 O5 2.239(4) 11_564 ?
Cd1 O5 2.239(4) 23_655 ?
Cd1 O4 2.257(3) 6_764 ?
Cd1 O4 2.257(3) 30_455 ?
Cd1 O2 2.274(4) . ?
Cd1 O2 2.274(3) 25_664 ?
Cd2 O6 1.936(4) . ?
Cd2 O1 1.938(4) 23_656 ?
Cd2 O7 1.982(5) . ?
Cd2 O3 2.032(3) 8_655 ?
Cd2 O4 2.416(4) 8_655 ?
Cd2 C1 2.539(5) 8_655 ?
O6 C20 1.280(7) . ?
O5 C20 1.237(7) . ?
O4 C1 1.253(7) . ?
O3 C1 1.243(8) . ?
O2 C18 1.256(7) . ?
O1 C18 1.276(8) . ?
C21 C3 1.370(10) . ?
C21 N1 1.402(8) . ?
C21 C12 1.410(8) . ?
C20 C13 1.499(7) . ?
C19 C15 1.383(7) . ?
C19 C7 1.408(8) . ?
C18 C14 1.495(8) . ?
C17 C7 1.350(10) . ?
C17 C10 1.405(8) . ?
C17 N1 1.429(7) . ?
C16 C13 1.389(8) . ?
C16 C9 1.392(7) . ?
C15 C11 1.372(9) . ?
C15 C1 1.507(7) . ?
C14 C4 1.370(9) . ?
C14 C2 1.399(8) . ?
C13 C8 1.375(8) . ?
C12 C4 1.373(8) . ?
C11 C10 1.391(8) . ?
C9 C6 1.394(8) . ?
C8 C5 1.394(7) . ?
N1 C6 1.421(7) . ?
C6 C5 1.397(8) . ?
C3 C2 1.386(8) . ?
O7 C24 1.253(12) . ?
C25 C24 1.482(16) . ?
C24 N2 1.294(14) . ?
N2 C22 1.457(19) . ?
N2 C23 1.543(15) . ?

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
O5 Cd1 O5 180.0 11_564 23_655 ?
O5 Cd1 O4 87.04(14) 11_564 6_764 ?
O5 Cd1 O4 92.96(14) 23_655 6_764 ?
O5 Cd1 O4 92.96(14) 11_564 30_455 ?
O5 Cd1 O4 87.04(14) 23_655 30_455 ?
O4 Cd1 O4 180.0 6_764 30_455 ?
O5 Cd1 O2 87.82(15) 11_564 . ?
O5 Cd1 O2 92.18(15) 23_655 . ?
O4 Cd1 O2 90.87(14) 6_764 . ?
O4 Cd1 O2 89.13(14) 30_455 . ?
O5 Cd1 O2 92.18(15) 11_564 25_664 ?
O5 Cd1 O2 87.82(15) 23_655 25_664 ?
O4 Cd1 O2 89.13(14) 6_764 25_664 ?
O4 Cd1 O2 90.87(14) 30_455 25_664 ?
O2 Cd1 O2 180.00(18) . 25_664 ?
O6 Cd2 O1 135.77(16) . 23_656 ?
O6 Cd2 O7 96.09(19) . . ?
O1 Cd2 O7 94.6(2) 23_656 . ?
O6 Cd2 O3 108.93(15) . 8_655 ?
O1 Cd2 O3 108.34(16) 23_656 8_655 ?
O7 Cd2 O3 107.6(2) . 8_655 ?
O6 Cd2 O4 89.34(16) . 8_655 ?
O1 Cd2 O4 90.69(17) 23_656 8_655 ?
O7 Cd2 O4 165.65(18) . 8_655 ?
O3 Cd2 O4 58.03(14) 8_655 8_655 ?
O6 Cd2 C1 99.17(16) . 8_655 ?
O1 Cd2 C1 102.00(18) 23_656 8_655 ?
O7 Cd2 C1 136.5(2) . 8_655 ?
O3 Cd2 C1 28.92(17) 8_655 8_655 ?
O4 Cd2 C1 29.15(16) 8_655 8_655 ?
C20 O6 Cd2 133.6(4) . . ?
C20 O5 Cd1 133.2(3) . 11_564 ?
C1 O4 Cd1 175.3(4) . 6_764 ?
C1 O4 Cd2 80.9(3) . 15_664 ?
Cd1 O4 Cd2 102.37(14) 6_764 15_664 ?
C1 O3 Cd2 98.8(3) . 15_664 ?
C18 O2 Cd1 128.1(3) . . ?
C18 O1 Cd2 122.8(3) . 23_655 ?
C3 C21 N1 121.9(5) . . ?
C3 C21 C12 118.2(5) . . ?
N1 C21 C12 119.8(6) . . ?
O5 C20 O6 126.9(4) . . ?
O5 C20 C13 117.8(4) . . ?
O6 C20 C13 115.2(5) . . ?
C15 C19 C7 119.4(6) . . ?
O2 C18 O1 125.2(5) . . ?
O2 C18 C14 118.5(6) . . ?
O1 C18 C14 116.3(5) . . ?
C7 C17 C10 121.0(5) . . ?
C7 C17 N1 121.1(5) . . ?
C10 C17 N1 117.9(6) . . ?
C13 C16 C9 120.9(5) . . ?
C11 C15 C19 120.6(5) . . ?
C11 C15 C1 120.0(5) . . ?
C19 C15 C1 119.5(5) . . ?
C4 C14 C2 120.0(5) . . ?
C4 C14 C18 120.6(5) . . ?
C2 C14 C18 119.4(5) . . ?
C8 C13 C16 119.5(5) . . ?
C8 C13 C20 120.8(5) . . ?
C16 C13 C20 119.7(5) . . ?
C4 C12 C21 121.2(6) . . ?
C15 C11 C10 120.2(5) . . ?
C11 C10 C17 118.8(6) . . ?
C16 C9 C6 119.4(5) . . ?
C13 C8 C5 120.4(5) . . ?
C21 N1 C6 121.8(5) . . ?
C21 N1 C17 120.4(4) . . ?
C6 N1 C17 117.7(5) . . ?
C17 C7 C19 119.9(5) . . ?
C9 C6 C5 119.4(5) . . ?
C9 C6 N1 120.3(5) . . ?
C5 C6 N1 120.2(5) . . ?
C8 C5 C6 120.2(5) . . ?
C14 C4 C12 119.9(5) . . ?
C21 C3 C2 121.1(5) . . ?
C3 C2 C14 119.6(6) . . ?
O3 C1 O4 122.1(5) . . ?
O3 C1 C15 119.8(5) . . ?
O4 C1 C15 118.1(6) . . ?
O3 C1 Cd2 52.3(2) . 15_664 ?
O4 C1 Cd2 70.0(3) . 15_664 ?
C15 C1 Cd2 171.2(4) . 15_664 ?
C24 O7 Cd2 132.3(7) . . ?
O7 C24 N2 121.4(11) . . ?
O7 C24 C25 121.1(9) . . ?
N2 C24 C25 117.5(11) . . ?
C24 N2 C22 128.9(11) . . ?
C24 N2 C23 123.3(11) . . ?
C22 N2 C23 107.6(11) . . ?

_refine_diff_density_max         8.828
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.205
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.004 -0.005 24073 5466 '3[DMA] '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A solvent mask was calculated and 150 electrons were 
found in a volume of 24074Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[C4H9NO] per Formula Unit 
which account for 144 electrons per unit cell.
;


