# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Cd-MOF
_database_code_depnum_ccdc_archive 'CCDC 2287569'
loop_
_audit_author_name
_audit_author_address
'Prof.Shaikh M.Mobin'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cd-MOF
_chemical_name_common            MOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cd N5 O5'
_chemical_formula_weight         492.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.3686(2)
_cell_length_b                   9.9882(3)
_cell_length_c                   13.8896(5)
_cell_angle_alpha                80.054(3)
_cell_angle_beta                 78.548(2)
_cell_angle_gamma                88.975(2)
_cell_volume                     986.71(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7349
_cell_measurement_theta_min      3.8580
_cell_measurement_theta_max      28.9170

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_T_min  0.72685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.268
_oxdiff_exptl_absorpt_empirical_full_max 3.363
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            11056
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         29.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4697
_reflns_number_gt                4364
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Shelx97
_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+1.1021P] 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         4697
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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 0.13766(3) 0.53090(2) 0.78705(2) 0.03284(10) Uani 1 1 d . . . . .
O1 O 0.0609(4) 0.3044(3) 0.8020(2) 0.0464(6) Uani 1 1 d . . . . .
O2 O 0.1582(4) 0.3572(3) 0.9306(2) 0.0431(6) Uani 1 1 d . . . . .
O3 O 0.0704(4) 0.6837(3) 0.6626(2) 0.0440(6) Uani 1 1 d . . . . .
O4 O -0.1812(5) 0.7777(4) 0.7381(2) 0.0678(11) Uani 1 1 d . . . . .
O5 O -0.1464(4) 0.5745(3) 0.8801(2) 0.0467(7) Uani 1 1 d . . . . .
H5A H -0.197423 0.638941 0.847184 0.070 Uiso 1 1 d R U . . .
H5B H -0.130176 0.605371 0.931160 0.070 Uiso 1 1 d R U . . .
N1 N 0.4277(5) 0.4985(4) 0.6877(3) 0.0464(8) Uani 1 1 d . . . . .
N2 N 0.2908(4) 0.6903(3) 0.8476(3) 0.0447(7) Uani 1 1 d . . . . .
N3 N -0.0786(11) 0.0615(6) 0.8127(6) 0.0507(17) Uani 0.5 1 d . . P . .
H3A H -0.126238 -0.001201 0.789637 0.061 Uiso 0.5 1 calc R U P . .
H3B H -0.055549 0.140847 0.776906 0.061 Uiso 0.5 1 calc R U P . .
N4 N -0.3251(15) 0.9930(12) 0.6449(9) 0.120(6) Uani 0.5 1 d . . P . .
H4A H -0.344105 0.916640 0.685170 0.144 Uiso 0.5 1 d R U P . .
H4B H -0.316014 1.056978 0.678076 0.144 Uiso 0.5 1 d R U P . .
C1 C 0.0894(4) 0.2721(3) 0.8897(3) 0.0350(7) Uani 1 1 d . . . . .
C2 C 0.0419(4) 0.1309(3) 0.9456(3) 0.0322(7) Uani 1 1 d . . . . .
C3 C 0.0802(4) 0.0946(3) 1.0402(3) 0.0347(7) Uani 1 1 d . . . . .
H3 H 0.133922 0.158857 1.067487 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0406(5) 0.0356(3) 0.9041(3) 0.0347(7) Uani 1 1 d . . . . .
C5 C -0.0495(5) 0.7753(4) 0.6677(3) 0.0396(8) Uani 1 1 d . . . . .
C6 C -0.0266(5) 0.8907(4) 0.5799(3) 0.0434(8) Uani 1 1 d . . . . .
C7 C 0.1278(6) 0.8988(4) 0.5055(3) 0.0547(12) Uani 1 1 d . . . . .
H7 H 0.214724 0.830393 0.508660 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1592(6) 0.9931(5) 0.5754(3) 0.0579(13) Uani 1 1 d . . . . .
C9 C 0.4972(7) 0.5892(5) 0.6079(4) 0.0651(14) Uani 1 1 d . . . . .
H9 H 0.421731 0.659209 0.586632 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6771(7) 0.5849(6) 0.5545(4) 0.0680(14) Uani 1 1 d . . . . .
H10 H 0.722054 0.650710 0.499137 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7864(6) 0.4802(5) 0.5861(4) 0.0563(11) Uani 1 1 d . . . . .
N5 N 0.9773(6) 0.4609(5) 0.5388(3) 0.0632(11) Uani 1 1 d . . . . .
C12 C 0.7176(7) 0.3870(7) 0.6681(5) 0.0775(17) Uani 1 1 d . . . . .
H12 H 0.790332 0.316432 0.691237 0.093 Uiso 1 1 calc R U . . .
C13 C 0.5376(7) 0.3996(6) 0.7161(4) 0.0687(15) Uani 1 1 d . . . . .
H13 H 0.490374 0.334796 0.771693 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3096(6) 0.8193(4) 0.7997(4) 0.0596(12) Uani 1 1 d . . . . .
H14 H 0.272341 0.840060 0.738712 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3803(7) 0.9219(5) 0.8350(5) 0.0697(16) Uani 1 1 d . . . . .
H15 H 0.394601 1.009414 0.798198 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4292(6) 0.8929(6) 0.9255(5) 0.0696(16) Uani 1 1 d . . . . .
N6 N 0.4901(6) 1.0173(6) 0.9587(4) 0.0789(15) Uani 1 1 d . . . . .
C17 C 0.4155(7) 0.7608(6) 0.9754(5) 0.0704(14) Uani 1 1 d . . . . .
H17 H 0.452927 0.738070 1.036196 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3455(6) 0.6636(5) 0.9338(4) 0.0572(11) Uani 1 1 d . . . . .
H18 H 0.336089 0.574488 0.967777 0.069 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 O3 2.228(2) . ?
Cd1 O1 2.306(3) . ?
Cd1 O5 2.309(3) . ?
Cd1 N2 2.328(3) . ?
Cd1 N1 2.352(3) . ?
Cd1 O2 2.434(3) . ?
Cd1 C1 2.720(3) . ?
O1 C1 1.263(5) . ?
O2 C1 1.264(5) . ?
O3 C5 1.262(4) . ?
O4 C5 1.237(5) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
N1 C13 1.323(6) . ?
N1 C9 1.325(6) . ?
N2 C18 1.320(6) . ?
N2 C14 1.340(6) . ?
N3 C4 1.334(8) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C8 1.400(10) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8599 . ?
C1 C2 1.499(4) . ?
C2 C3 1.384(5) . ?
C2 C4 1.399(5) . ?
C3 C4 1.397(4) 2_557 ?
C3 H3 0.9300 . ?
C5 C6 1.510(5) . ?
C6 C7 1.370(6) . ?
C6 C8 1.404(5) . ?
C7 C8 1.402(5) 2_576 ?
C7 H7 0.9300 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(8) . ?
C11 N5 1.454(6) . ?
N5 N5 1.208(8) 2_766 ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(9) . ?
C16 N6 1.503(7) . ?
N6 N6 1.177(11) 2_677 ?
C17 C18 1.369(7) . ?
C17 H17 0.9300 . ?
C18 H18 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
O3 Cd1 O1 120.70(11) . . ?
O3 Cd1 O5 87.68(10) . . ?
O1 Cd1 O5 91.86(11) . . ?
O3 Cd1 N2 93.21(12) . . ?
O1 Cd1 N2 145.92(12) . . ?
O5 Cd1 N2 92.91(11) . . ?
O3 Cd1 N1 89.69(11) . . ?
O1 Cd1 N1 90.81(12) . . ?
O5 Cd1 N1 176.95(10) . . ?
N2 Cd1 N1 85.70(12) . . ?
O3 Cd1 O2 170.87(10) . . ?
O1 Cd1 O2 55.16(10) . . ?
O5 Cd1 O2 84.44(10) . . ?
N2 Cd1 O2 91.79(11) . . ?
N1 Cd1 O2 98.31(11) . . ?
O3 Cd1 C1 147.14(12) . . ?
O1 Cd1 C1 27.57(11) . . ?
O5 Cd1 C1 86.33(10) . . ?
N2 Cd1 C1 119.33(12) . . ?
N1 Cd1 C1 96.72(11) . . ?
O2 Cd1 C1 27.68(11) . . ?
C1 O1 Cd1 94.8(2) . . ?
C1 O2 Cd1 88.9(2) . . ?
C5 O3 Cd1 127.8(2) . . ?
Cd1 O5 H5A 109.4 . . ?
Cd1 O5 H5B 109.3 . . ?
H5A O5 H5B 104.5 . . ?
C13 N1 C9 117.2(4) . . ?
C13 N1 Cd1 121.4(3) . . ?
C9 N1 Cd1 120.8(3) . . ?
C18 N2 C14 116.9(4) . . ?
C18 N2 Cd1 122.9(3) . . ?
C14 N2 Cd1 119.9(3) . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C8 N4 H4A 111.4 . . ?
C8 N4 H4B 107.2 . . ?
H4A N4 H4B 109.5 . . ?
O1 C1 O2 120.8(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 Cd1 57.64(17) . . ?
O2 C1 Cd1 63.47(17) . . ?
C2 C1 Cd1 174.0(2) . . ?
C3 C2 C4 119.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C2 C1 121.3(3) . . ?
C2 C3 C4 122.0(3) . 2_557 ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 2_557 . ?
N3 C4 C3 118.2(4) . 2_557 ?
N3 C4 C2 123.4(4) . . ?
C3 C4 C2 118.4(3) 2_557 . ?
O4 C5 O3 125.3(3) . . ?
O4 C5 C6 118.5(3) . . ?
O3 C5 C6 116.2(3) . . ?
C7 C6 C8 119.3(3) . . ?
C7 C6 C5 120.1(3) . . ?
C8 C6 C5 120.6(3) . . ?
C6 C7 C8 122.2(4) . 2_576 ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 2_576 . ?
N4 C8 C7 117.1(5) . 2_576 ?
N4 C8 C6 124.3(5) . . ?
C7 C8 C6 118.5(4) 2_576 . ?
N1 C9 C10 123.2(5) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 N5 115.6(4) . . ?
C10 C11 N5 124.8(4) . . ?
N5 N5 C11 111.7(5) 2_766 . ?
C11 C12 C13 118.4(5) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N1 C13 C12 123.8(5) . . ?
N1 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N2 C14 C15 123.8(5) . . ?
N2 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C16 C15 C14 118.2(5) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 N6 112.4(5) . . ?
C17 C16 N6 128.3(6) . . ?
N6 N6 C16 106.5(7) 2_677 . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N2 C18 C17 123.2(5) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

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
Cd1 O1 C1 O2 -6.4(4) . . . . ?
Cd1 O1 C1 C2 173.9(3) . . . . ?
Cd1 O2 C1 O1 6.0(3) . . . . ?
Cd1 O2 C1 C2 -174.2(3) . . . . ?
O1 C1 C2 C3 177.5(3) . . . . ?
O2 C1 C2 C3 -2.2(5) . . . . ?
O1 C1 C2 C4 -2.6(5) . . . . ?
O2 C1 C2 C4 177.7(3) . . . . ?
C4 C2 C3 C4 0.6(5) . . . 2_557 ?
C1 C2 C3 C4 -179.5(3) . . . 2_557 ?
C3 C2 C4 N3 -178.6(5) . . . . ?
C1 C2 C4 N3 1.5(6) . . . . ?
C3 C2 C4 C3 -0.6(5) . . . 2_557 ?
C1 C2 C4 C3 179.5(3) . . . 2_557 ?
Cd1 O3 C5 O4 -18.3(7) . . . . ?
Cd1 O3 C5 C6 161.4(3) . . . . ?
O4 C5 C6 C7 173.2(5) . . . . ?
O3 C5 C6 C7 -6.4(6) . . . . ?
O4 C5 C6 C8 -4.4(7) . . . . ?
O3 C5 C6 C8 175.9(5) . . . . ?
C8 C6 C7 C8 0.4(9) . . . 2_576 ?
C5 C6 C7 C8 -177.3(5) . . . 2_576 ?
C7 C6 C8 N4 177.5(10) . . . . ?
C5 C6 C8 N4 -4.8(12) . . . . ?
C7 C6 C8 C7 -0.4(9) . . . 2_576 ?
C5 C6 C8 C7 177.3(5) . . . 2_576 ?
C13 N1 C9 C10 -0.3(9) . . . . ?
Cd1 N1 C9 C10 171.0(5) . . . . ?
N1 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C9 C10 C11 N5 -179.9(5) . . . . ?
C12 C11 N5 N5 173.1(6) . . . 2_766 ?
C10 C11 N5 N5 -8.0(9) . . . 2_766 ?
C10 C11 C12 C13 1.2(10) . . . . ?
N5 C11 C12 C13 -179.9(6) . . . . ?
C9 N1 C13 C12 0.4(9) . . . . ?
Cd1 N1 C13 C12 -170.9(5) . . . . ?
C11 C12 C13 N1 -0.9(11) . . . . ?
C18 N2 C14 C15 -0.3(7) . . . . ?
Cd1 N2 C14 C15 173.1(4) . . . . ?
N2 C14 C15 C16 -2.1(8) . . . . ?
C14 C15 C16 C17 3.5(7) . . . . ?
C14 C15 C16 N6 -175.3(4) . . . . ?
C15 C16 N6 N6 172.7(6) . . . 2_677 ?
C17 C16 N6 N6 -6.0(9) . . . 2_677 ?
C15 C16 C17 C18 -2.6(8) . . . . ?
N6 C16 C17 C18 176.0(4) . . . . ?
C14 N2 C18 C17 1.3(7) . . . . ?
Cd1 N2 C18 C17 -171.9(4) . . . . ?
C16 C17 C18 N2 0.2(8) . . . . ?

_refine_diff_density_max         3.019
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.102




_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 0.500 0.000 0.500 73.0 12.9 '2 water'

_smtbx_masks_special_details     ?

_exptl_crystal_recrystallization_method 'Vapour deposition'
