# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2195089'
loop_
_audit_author_name
_audit_author_address
'Ruchi Gaur'
;IISc Bangalore
India
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 N4 O4'
_chemical_formula_weight         174.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6222(16)
_cell_length_b                   5.5787(6)
_cell_length_c                   14.6298(16)
_cell_angle_alpha                90
_cell_angle_beta                 144.340(10)
_cell_angle_gamma                90
_cell_volume                     695.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6763
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6890
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.159
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1587
_reflns_number_gt                1486
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0342P)²+0.2428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1587
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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
O3 O 0.89214(10) 0.27899(15) 0.92642(9) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.71177(10) 0.37778(16) 0.48904(10) 0.0291(2) Uani 1 1 d . . . . .
O1 O 0.89936(10) -0.07201(16) 0.65066(10) 0.0309(2) Uani 1 1 d . . . . .
O4 O 0.60708(10) 0.74940(16) 0.61836(10) 0.0314(2) Uani 1 1 d . . . . .
N2 N 0.77865(11) 0.38537(17) 0.69670(11) 0.0220(2) Uani 1 1 d . . . . .
H2 H 0.730659 0.513340 0.674829 0.026 Uiso 1 1 calc R U . . .
N1 N 0.92510(11) 0.05300(16) 0.82183(11) 0.0210(2) Uani 1 1 d . . . . .
H1 H 0.984359 -0.058464 0.891318 0.025 Uiso 1 1 calc R U . . .
N3 N 0.54664(12) 1.04753(18) 0.66616(12) 0.0275(2) Uani 1 1 d . . . . .
H3A H 0.494265 1.120578 0.581812 0.033 Uiso 1 1 calc R U . . .
H3B H 0.553722 1.108597 0.725728 0.033 Uiso 1 1 calc R U . . .
N4 N 0.69610(13) 0.7298(2) 0.83623(12) 0.0317(3) Uani 1 1 d . . . . .
H4A H 0.741574 0.594760 0.863141 0.038 Uiso 1 1 calc R U . . .
H4B H 0.701372 0.794803 0.893733 0.038 Uiso 1 1 calc R U . . .
C3 C 0.86845(12) 0.24312(19) 0.82661(12) 0.0193(2) Uani 1 1 d . . . . .
C4 C 0.61701(13) 0.8391(2) 0.70465(13) 0.0219(2) Uani 1 1 d . . . . .
C2 C 0.77599(12) 0.2969(2) 0.60799(12) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.87478(12) 0.0650(2) 0.69241(12) 0.0212(2) 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
O3 C3 1.2125(13) . ?
O2 C2 1.2076(14) . ?
O1 C1 1.2014(14) . ?
O4 C4 1.2522(14) . ?
N2 C2 1.3591(14) . ?
N2 C3 1.3824(14) . ?
N2 H2 0.8600 . ?
N1 C1 1.3664(14) . ?
N1 C3 1.3821(14) . ?
N1 H1 0.8600 . ?
N3 C4 1.3363(15) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C4 1.3406(15) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C2 C1 1.5448(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
C2 N2 C3 111.27(9) . . ?
C2 N2 H2 124.4 . . ?
C3 N2 H2 124.4 . . ?
C1 N1 C3 111.25(9) . . ?
C1 N1 H1 124.4 . . ?
C3 N1 H1 124.4 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
O3 C3 N1 126.23(10) . . ?
O3 C3 N2 125.72(10) . . ?
N1 C3 N2 108.04(9) . . ?
O4 C4 N3 120.27(10) . . ?
O4 C4 N4 121.60(11) . . ?
N3 C4 N4 118.13(10) . . ?
O2 C2 N2 128.75(11) . . ?
O2 C2 C1 126.30(10) . . ?
N2 C2 C1 104.94(9) . . ?
O1 C1 N1 128.78(11) . . ?
O1 C1 C2 126.74(10) . . ?
N1 C1 C2 104.48(9) . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2195092'
loop_
_audit_author_name
_audit_author_address
'Ruchi Gaur'
;IISc Bangalore
India
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 N4 O4'
_chemical_formula_weight         174.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.780(2)
_cell_length_b                   10.046(3)
_cell_length_c                   10.579(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.986(7)
_cell_angle_gamma                90
_cell_volume                     696.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2096
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6857
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1588
_reflns_number_gt                1346
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0170P)²+0.2020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1588
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_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
O4 O 0.43308(19) 0.27257(12) 0.75951(11) 0.0372(3) Uani 1 1 d . . . . .
O2 O 0.1337(2) 0.09907(13) 0.42971(14) 0.0440(4) Uani 1 1 d . . . . .
O1 O 0.2648(2) 0.53798(14) 0.51282(14) 0.0522(4) Uani 1 1 d . . . . .
O3 O -0.0669(2) 0.25102(17) 0.19508(14) 0.0543(4) Uani 1 1 d . . . . .
N1 N 0.2303(2) 0.31080(15) 0.50669(15) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.0800(3) 0.42674(17) 0.32829(16) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.6534(3) 0.3309(2) 0.94877(17) 0.0455(5) Uani 1 1 d . . . . .
N3 N 0.5290(3) 0.48717(18) 0.7937(2) 0.0516(5) Uani 1 1 d . . . . .
C4 C 0.5353(3) 0.36014(17) 0.83048(17) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.1373(3) 0.21854(18) 0.41879(17) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.2000(3) 0.43747(18) 0.45544(18) 0.0347(4) Uani 1 1 d . . . . .
C3 C 0.0327(3) 0.2972(2) 0.29546(17) 0.0354(4) Uani 1 1 d . . . . .
H3A H 0.448(3) 0.510(2) 0.714(2) 0.051(7) Uiso 1 1 d . . . . .
H1 H 0.304(3) 0.299(2) 0.592(2) 0.053(6) Uiso 1 1 d . . . . .
H4A H 0.668(3) 0.245(3) 0.973(2) 0.053(7) Uiso 1 1 d . . . . .
H2 H 0.047(4) 0.490(3) 0.280(2) 0.054(7) Uiso 1 1 d . . . . .
H3B H 0.599(4) 0.544(3) 0.847(2) 0.058(7) Uiso 1 1 d . . . . .
H4B H 0.729(4) 0.392(3) 0.996(2) 0.060(7) Uiso 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
O4 C4 1.245(2) . ?
O2 C2 1.207(2) . ?
O1 C1 1.201(2) . ?
O3 C3 1.195(2) . ?
N1 C2 1.348(2) . ?
N1 C1 1.378(2) . ?
N1 H1 0.92(2) . ?
N2 C3 1.363(3) . ?
N2 C1 1.385(2) . ?
N2 H2 0.81(3) . ?
N4 C4 1.333(2) . ?
N4 H4A 0.90(3) . ?
N4 H4B 0.87(3) . ?
N3 C4 1.332(3) . ?
N3 H3A 0.91(2) . ?
N3 H3B 0.85(3) . ?
C2 C3 1.534(3) . ?

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
C2 N1 C1 111.59(15) . . ?
C2 N1 H1 129.1(15) . . ?
C1 N1 H1 119.3(15) . . ?
C3 N2 C1 111.23(16) . . ?
C3 N2 H2 125.8(18) . . ?
C1 N2 H2 123.0(18) . . ?
C4 N4 H4A 118.4(15) . . ?
C4 N4 H4B 120.4(17) . . ?
H4A N4 H4B 121(2) . . ?
C4 N3 H3A 118.8(15) . . ?
C4 N3 H3B 118.4(17) . . ?
H3A N3 H3B 123(2) . . ?
O4 C4 N3 122.03(18) . . ?
O4 C4 N4 121.09(17) . . ?
N3 C4 N4 116.86(18) . . ?
O2 C2 N1 129.43(17) . . ?
O2 C2 C3 125.31(17) . . ?
N1 C2 C3 105.26(15) . . ?
O1 C1 N1 125.43(17) . . ?
O1 C1 N2 127.06(17) . . ?
N1 C1 N2 107.51(16) . . ?
O3 C3 N2 129.69(19) . . ?
O3 C3 C2 125.90(18) . . ?
N2 C3 C2 104.41(15) . . ?

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
C1 N1 C2 O2 179.14(19) . . . . ?
C1 N1 C2 C3 -0.4(2) . . . . ?
C2 N1 C1 O1 179.55(19) . . . . ?
C2 N1 C1 N2 0.5(2) . . . . ?
C3 N2 C1 O1 -179.4(2) . . . . ?
C3 N2 C1 N1 -0.3(2) . . . . ?
C1 N2 C3 O3 180.0(2) . . . . ?
C1 N2 C3 C2 0.1(2) . . . . ?
O2 C2 C3 O3 0.8(3) . . . . ?
N1 C2 C3 O3 -179.68(18) . . . . ?
O2 C2 C3 N2 -179.38(18) . . . . ?
N1 C2 C3 N2 0.19(19) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.043

