# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_PUC-10
_database_code_depnum_ccdc_archive 'CCDC 2402328'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;Panjab University, Chandigarh
India
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 Cd N4 O8, C3 H7 N O'
_chemical_formula_sum            'C24 H21 Cd N5 O9'
_chemical_formula_weight         635.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd'
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'
Cd Cd -0.8075 1.2024 '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'

_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   25.1793(9)
_cell_length_b                   6.27470(10)
_cell_length_c                   20.2026(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.253(3)
_cell_angle_gamma                90
_cell_volume                     3106.85(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0820
_cell_measurement_theta_min      3.2350
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       Synthesized
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28608
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.358
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50   18.41    --   -9.79 106.00-152.00   50
  2  ω     -7.00  18.00   0.50   18.41    --   10.07-106.00 109.00   50
  3  ω     -8.00  30.00   0.50   18.41    --   -9.79  57.00 -60.00   76
  4  ω      8.00  34.00   0.50   18.41    --   -9.79  38.00 -90.00   52
  5  ω     22.00  50.00   0.50   18.41    --   -9.79  57.00  90.00   56
  6  ω    -72.00 -42.00   0.50   18.41    --   -9.79 -77.00  60.00   60
  7  ω    -33.00  15.00   0.50   18.41    --   -9.79 -77.00  60.00   96
  8  ω    -58.00  -3.00   0.50   18.41    --   -9.79 125.00 120.00  110
  9  ω     -5.00  43.00   0.50   18.41    --   10.07 -99.00 -30.00   96
 10  ω    -52.00  24.00   0.50   18.41    --   10.07 -38.00 -30.00  152
 11  ω    -44.00  22.00   0.50   18.41    --   10.07 -19.00  60.00  132
 12  ω    -17.00  37.00   0.50   18.41    --   10.07 -99.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269459000
_diffrn_orient_matrix_UB_12      -0.0407411000
_diffrn_orient_matrix_UB_13      0.0090418000
_diffrn_orient_matrix_UB_21      -0.0104497000
_diffrn_orient_matrix_UB_22      -0.1054193000
_diffrn_orient_matrix_UB_23      -0.0023996000
_diffrn_orient_matrix_UB_31      0.0009348000
_diffrn_orient_matrix_UB_32      -0.0034393000
_diffrn_orient_matrix_UB_33      -0.0348116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4785
_reflns_number_total             6474
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)'
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C13(H13), C10(H10), C9(H9), N3(H3A), C12(H12),
 C20(H20), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.92712(2) 0.40170(3) 0.34830(2) 0.03096(10) Uani 1 1 d . . . . .
O3 O 0.92233(11) -0.1149(3) 0.77272(11) 0.0500(7) Uani 1 1 d . . . . .
N2 N 0.97793(10) -0.4025(3) 0.61475(12) 0.0313(6) Uani 1 1 d . . . . .
H2A H 0.969755 -0.472200 0.575352 0.038 Uiso 1 1 calc R U . . .
H2B H 0.964802 -0.479353 0.644415 0.038 Uiso 1 1 calc R U . . .
O4 O 0.93385(10) -0.4247(3) 0.72778(10) 0.0421(6) Uani 1 1 d . . . . .
O2 O 0.91003(11) 0.1132(3) 0.41509(10) 0.0461(6) Uani 1 1 d . . . . .
O5 O 0.94699(9) 0.7668(3) 0.35714(9) 0.0434(5) Uani 1 1 d . . . . .
H5A H 0.928093 0.834433 0.383883 0.065 Uiso 1 1 d R U . . .
H5B H 0.938510 0.831965 0.316192 0.065 Uiso 1 1 d R U . . .
O1 O 0.92441(10) 0.4159(3) 0.47088(10) 0.0444(6) Uani 1 1 d . . . . .
C7 C 0.94401(12) -0.0977(4) 0.54432(14) 0.0302(7) Uani 1 1 d . . . . .
H7 H 0.957647 -0.159127 0.509723 0.036 Uiso 1 1 calc R U . . .
N1 N 0.83610(11) 0.4954(4) 0.30440(12) 0.0438(6) Uani 1 1 d . . . . .
C6 C 0.94851(11) -0.2065(4) 0.60522(12) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.91960(12) 0.1003(4) 0.53440(14) 0.0289(7) Uani 1 1 d . . . . .
C3 C 0.89912(12) 0.1926(4) 0.58589(13) 0.0337(7) Uani 1 1 d . . . . .
H3 H 0.882799 0.326267 0.579753 0.040 Uiso 1 1 calc R U . . .
C1 C 0.91757(12) 0.2180(5) 0.46962(13) 0.0318(7) Uani 1 1 d . . . . .
C5 C 0.92726(13) -0.1152(4) 0.65709(14) 0.0305(7) Uani 1 1 d . . . . .
C8 C 0.92858(12) -0.2259(5) 0.72278(13) 0.0329(7) Uani 1 1 d . . . . .
O6 O 0.63652(14) 0.5815(5) 0.20259(18) 0.0971(11) Uani 1 1 d . . . . .
C4 C 0.90323(13) 0.0840(4) 0.64614(14) 0.0341(7) Uani 1 1 d . . . . .
H4 H 0.889449 0.146406 0.680466 0.041 Uiso 1 1 calc R U . . .
C11 C 0.73252(16) 0.5836(6) 0.22522(19) 0.0591(10) Uani 1 1 d . . . . .
C13 C 0.82392(15) 0.6852(6) 0.27554(17) 0.0592(10) Uani 1 1 d . . . . .
H13 H 0.850726 0.790139 0.282978 0.071 Uiso 1 1 calc R U . . .
N4 N 0.62622(15) 0.8102(7) 0.0884(2) 0.0912(11) Uani 1 1 d . . . . .
O7 O 0.61868(16) 0.5234(7) 0.01861(19) 0.1343(15) Uani 1 1 d . . . . .
O8 O 0.63588(16) 1.0855(5) 0.1618(2) 0.1300(16) Uani 1 1 d . . . . .
C10 C 0.74457(18) 0.3909(6) 0.2560(2) 0.0768(13) Uani 1 1 d . . . . .
H10 H 0.717929 0.285863 0.251490 0.092 Uiso 1 1 calc R U . . .
C9 C 0.79653(17) 0.3530(6) 0.2939(2) 0.0688(12) Uani 1 1 d . . . . .
H9 H 0.804202 0.218801 0.313227 0.083 Uiso 1 1 calc R U . . .
N3 N 0.67600(14) 0.7332(6) 0.12545(18) 0.0986(13) Uani 1 1 d . . . . .
H3A H 0.705419 0.751516 0.111363 0.118 Uiso 1 1 calc R U . . .
C12 C 0.77355(16) 0.7334(6) 0.23523(19) 0.0705(11) Uani 1 1 d . . . . .
H12 H 0.767206 0.866692 0.214805 0.085 Uiso 1 1 calc R U . . .
C14 C 0.67686(19) 0.6303(7) 0.1834(3) 0.0770(13) Uani 1 1 d . . . . .
C18 C 0.55491(19) 1.0773(7) 0.0749(2) 0.0798(13) Uani 1 1 d . . . . .
C17 C 0.52569(17) 0.9621(7) 0.0183(2) 0.0741(12) Uani 1 1 d . . . . .
C19 C 0.6086(2) 0.9974(9) 0.1120(3) 0.0934(15) Uani 1 1 d . . . . .
N5 N 0.7790(2) 1.1922(10) 0.0163(3) 0.1199(16) Uani 1 1 d . . . . .
C15 C 0.5995(2) 0.6863(9) 0.0333(3) 0.0973(16) Uani 1 1 d . . . . .
C16 C 0.54629(18) 0.7729(8) -0.0041(2) 0.0850(13) Uani 1 1 d . . . . .
O9 O 0.7532(2) 0.9150(10) 0.0727(3) 0.210(3) Uani 1 1 d . . . . .
C20 C 0.5165(2) 0.6649(8) -0.0586(3) 0.1055(16) Uani 1 1 d . . . . .
H20 H 0.530296 0.539165 -0.072447 0.127 Uiso 1 1 calc R U . . .
C21 C 0.5343(2) 1.2600(9) 0.0942(2) 0.1035(16) Uani 1 1 d . . . . .
H21 H 0.554059 1.336040 0.131315 0.124 Uiso 1 1 calc R U . . .
C24 C 0.8014(3) 1.2811(14) -0.0350(4) 0.198(4) Uani 1 1 d . . . . .
H24A H 0.781222 1.406359 -0.052731 0.297 Uiso 1 1 calc R U . . .
H24B H 0.799507 1.179066 -0.070868 0.297 Uiso 1 1 calc R U . . .
H24C H 0.838827 1.318582 -0.016409 0.297 Uiso 1 1 calc R U . . .
C22 C 0.7704(3) 0.9942(16) 0.0263(5) 0.171(4) Uani 1 1 d . . . . .
H22 H 0.778174 0.899410 -0.005554 0.205 Uiso 1 1 calc R U . . .
C23 C 0.7704(4) 1.3268(17) 0.0702(6) 0.280(6) Uani 1 1 d . U . . .
H23A H 0.804922 1.374296 0.096882 0.420 Uiso 1 1 calc R U . . .
H23B H 0.751480 1.248279 0.098529 0.420 Uiso 1 1 calc R U . . .
H23C H 0.748890 1.447935 0.051246 0.420 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 2.3450(18) 4 ?
Cd1 N2 2.336(2) 3_756 ?
Cd1 O4 2.4833(19) 4 ?
Cd1 O2 2.3558(18) . ?
Cd1 O5 2.3433(19) . ?
Cd1 O1 2.495(2) . ?
Cd1 N1 2.335(3) . ?
O3 C8 1.265(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.426(3) . ?
O4 C8 1.256(3) . ?
O2 C1 1.260(3) . ?
O5 H5A 0.9034 . ?
O5 H5B 0.9033 . ?
O1 C1 1.253(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(3) . ?
C7 C2 1.380(3) . ?
N1 C13 1.331(4) . ?
N1 C9 1.319(5) . ?
C6 C5 1.403(4) . ?
C2 C3 1.389(4) . ?
C2 C1 1.494(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C5 C8 1.492(4) . ?
C5 C4 1.384(3) . ?
O6 C14 1.206(5) . ?
C4 H4 0.9300 . ?
C11 C10 1.362(4) . ?
C11 C12 1.377(5) . ?
C11 C14 1.490(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(5) . ?
N4 N3 1.391(4) . ?
N4 C19 1.379(6) . ?
N4 C15 1.397(6) . ?
O7 C15 1.196(6) . ?
O8 C19 1.213(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(5) . ?
C9 H9 0.9300 . ?
N3 H3A 0.8600 . ?
N3 C14 1.334(5) . ?
C12 H12 0.9300 . ?
C18 C17 1.409(6) . ?
C18 C19 1.476(6) . ?
C18 C21 1.352(6) . ?
C17 C17 1.416(7) 3_675 ?
C17 C16 1.411(6) . ?
N5 C24 1.402(7) . ?
N5 C22 1.286(9) . ?
N5 C23 1.434(9) . ?
C15 C16 1.483(6) . ?
C16 C20 1.362(6) . ?
O9 C22 1.225(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(6) 3_675 ?
C21 H21 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 O4 53.93(6) 4 4 ?
O3 Cd1 O2 78.13(7) 4 . ?
O3 Cd1 O1 131.66(6) 4 . ?
N2 Cd1 O3 96.08(8) 3_756 4 ?
N2 Cd1 O4 91.05(8) 3_756 4 ?
N2 Cd1 O2 97.27(8) 3_756 . ?
N2 Cd1 O5 77.79(7) 3_756 . ?
N2 Cd1 O1 86.65(8) 3_756 . ?
O4 Cd1 O1 174.16(6) 4 . ?
O2 Cd1 O4 131.97(6) . 4 ?
O2 Cd1 O1 53.74(6) . . ?
O5 Cd1 O3 141.09(7) . 4 ?
O5 Cd1 O4 87.51(6) . 4 ?
O5 Cd1 O2 140.50(6) . . ?
O5 Cd1 O1 86.76(6) . . ?
N1 Cd1 O3 92.66(9) . 4 ?
N1 Cd1 N2 164.68(8) . 3_756 ?
N1 Cd1 O4 83.95(8) . 4 ?
N1 Cd1 O2 96.83(9) . . ?
N1 Cd1 O5 87.51(9) . . ?
N1 Cd1 O1 96.91(8) . . ?
C8 O3 Cd1 95.71(16) . 4_556 ?
Cd1 N2 H2A 107.3 3_756 . ?
Cd1 N2 H2B 107.3 3_756 . ?
H2A N2 H2B 106.9 . . ?
C6 N2 Cd1 120.23(16) . 3_756 ?
C6 N2 H2A 107.3 . . ?
C6 N2 H2B 107.3 . . ?
C8 O4 Cd1 89.50(16) . 4_556 ?
C1 O2 Cd1 95.10(16) . . ?
Cd1 O5 H5A 111.8 . . ?
Cd1 O5 H5B 111.8 . . ?
H5A O5 H5B 106.8 . . ?
C1 O1 Cd1 88.82(16) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 120.9(3) . . ?
C13 N1 Cd1 120.0(2) . . ?
C9 N1 Cd1 122.0(2) . . ?
C9 N1 C13 116.5(3) . . ?
C7 C6 N2 118.6(2) . . ?
C7 C6 C5 119.6(2) . . ?
C5 C6 N2 121.8(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 O2 121.9(2) . . ?
O1 C1 C2 119.7(2) . . ?
C6 C5 C8 122.7(2) . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 C8 118.8(3) . . ?
O3 C8 C5 118.1(2) . . ?
O4 C8 O3 120.9(2) . . ?
O4 C8 C5 121.0(2) . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C10 C11 C12 117.3(4) . . ?
C10 C11 C14 121.0(4) . . ?
C12 C11 C14 121.7(3) . . ?
N1 C13 H13 118.5 . . ?
N1 C13 C12 123.0(4) . . ?
C12 C13 H13 118.5 . . ?
N3 N4 C15 116.4(4) . . ?
C19 N4 N3 115.5(4) . . ?
C19 N4 C15 128.1(4) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
N1 C9 C10 124.0(3) . . ?
N1 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
N4 N3 H3A 120.9 . . ?
C14 N3 N4 118.2(4) . . ?
C14 N3 H3A 120.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
O6 C14 C11 121.3(5) . . ?
O6 C14 N3 124.0(4) . . ?
N3 C14 C11 114.6(4) . . ?
C17 C18 C19 119.1(5) . . ?
C21 C18 C17 120.4(4) . . ?
C21 C18 C19 120.5(4) . . ?
C18 C17 C17 119.7(5) . 3_675 ?
C18 C17 C16 122.0(4) . . ?
C16 C17 C17 118.3(5) . 3_675 ?
N4 C19 C18 116.3(4) . . ?
O8 C19 N4 120.7(4) . . ?
O8 C19 C18 123.0(6) . . ?
C24 N5 C23 118.9(8) . . ?
C22 N5 C24 127.8(8) . . ?
C22 N5 C23 112.8(8) . . ?
N4 C15 C16 114.6(5) . . ?
O7 C15 N4 121.7(5) . . ?
O7 C15 C16 123.7(5) . . ?
C17 C16 C15 120.1(4) . . ?
C20 C16 C17 120.2(4) . . ?
C20 C16 C15 119.7(5) . . ?
C16 C20 H20 119.4 . . ?
C16 C20 C21 121.2(5) . 3_675 ?
C21 C20 H20 119.4 3_675 . ?
C18 C21 C20 120.2(5) . 3_675 ?
C18 C21 H21 119.9 . . ?
C20 C21 H21 119.9 3_675 . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C22 H22 116.0 . . ?
O9 C22 N5 128.0(11) . . ?
O9 C22 H22 116.0 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 O3 C8 O4 0.9(3) 4_556 . . . ?
Cd1 O3 C8 C5 178.5(2) 4_556 . . . ?
Cd1 N2 C6 C7 83.3(3) 3_756 . . . ?
Cd1 N2 C6 C5 -92.6(3) 3_756 . . . ?
Cd1 O4 C8 O3 -0.8(3) 4_556 . . . ?
Cd1 O4 C8 C5 -178.3(3) 4_556 . . . ?
Cd1 O2 C1 O1 7.3(3) . . . . ?
Cd1 O2 C1 C2 -171.2(2) . . . . ?
Cd1 O1 C1 O2 -6.9(3) . . . . ?
Cd1 O1 C1 C2 171.7(2) . . . . ?
Cd1 N1 C13 C12 164.6(3) . . . . ?
Cd1 N1 C9 C10 -166.4(3) . . . . ?
N2 C6 C5 C8 -6.7(4) . . . . ?
N2 C6 C5 C4 174.6(3) . . . . ?
C7 C6 C5 C8 177.5(3) . . . . ?
C7 C6 C5 C4 -1.2(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C7 C2 C1 O2 37.3(4) . . . . ?
C7 C2 C1 O1 -141.3(3) . . . . ?
N1 C13 C12 C11 2.2(6) . . . . ?
C6 C7 C2 C3 -0.1(4) . . . . ?
C6 C7 C2 C1 177.2(3) . . . . ?
C6 C5 C8 O3 161.5(3) . . . . ?
C6 C5 C8 O4 -20.9(4) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C2 C7 C6 N2 -175.1(3) . . . . ?
C2 C7 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C2 C1 O2 -145.4(3) . . . . ?
C3 C2 C1 O1 36.0(4) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C8 C5 C4 C3 -178.0(3) . . . . ?
C4 C5 C8 O3 -19.7(4) . . . . ?
C4 C5 C8 O4 157.8(3) . . . . ?
C11 C10 C9 N1 2.1(7) . . . . ?
C13 N1 C9 C10 -0.6(6) . . . . ?
N4 N3 C14 O6 7.5(7) . . . . ?
N4 N3 C14 C11 -170.8(4) . . . . ?
N4 C15 C16 C17 -2.0(7) . . . . ?
N4 C15 C16 C20 -179.7(5) . . . . ?
O7 C15 C16 C17 177.4(5) . . . . ?
O7 C15 C16 C20 -0.3(9) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C10 C11 C14 O6 44.3(7) . . . . ?
C10 C11 C14 N3 -137.4(4) . . . . ?
C9 N1 C13 C12 -1.6(5) . . . . ?
N3 N4 C19 O8 0.3(7) . . . . ?
N3 N4 C19 C18 -177.8(4) . . . . ?
N3 N4 C15 O7 -0.4(8) . . . . ?
N3 N4 C15 C16 179.1(4) . . . . ?
C12 C11 C10 C9 -1.4(6) . . . . ?
C12 C11 C14 O6 -134.7(5) . . . . ?
C12 C11 C14 N3 43.6(6) . . . . ?
C14 C11 C10 C9 179.6(4) . . . . ?
C14 C11 C12 C13 178.4(4) . . . . ?
C18 C17 C16 C15 1.6(7) . . . . ?
C18 C17 C16 C20 179.3(5) . . . . ?
C17 C18 C19 N4 -0.8(7) . . . . ?
C17 C18 C19 O8 -178.8(5) . . . . ?
C17 C18 C21 C20 0.8(8) . . . 3_675 ?
C17 C17 C16 C15 -179.1(5) 3_675 . . . ?
C17 C17 C16 C20 -1.4(8) 3_675 . . . ?
C17 C16 C20 C21 1.1(8) . . . 3_675 ?
C19 N4 N3 C14 78.9(6) . . . . ?
C19 N4 C15 O7 -178.3(5) . . . . ?
C19 N4 C15 C16 1.1(8) . . . . ?
C19 C18 C17 C17 -179.4(5) . . . 3_675 ?
C19 C18 C17 C16 -0.2(7) . . . . ?
C19 C18 C21 C20 179.8(5) . . . 3_675 ?
C15 N4 N3 C14 -99.3(5) . . . . ?
C15 N4 C19 O8 178.3(5) . . . . ?
C15 N4 C19 C18 0.2(8) . . . . ?
C15 C16 C20 C21 178.8(5) . . . 3_675 ?
C21 C18 C17 C17 -0.4(8) . . . 3_675 ?
C21 C18 C17 C16 178.9(5) . . . . ?
C21 C18 C19 N4 -179.8(5) . . . . ?
C21 C18 C19 O8 2.2(8) . . . . ?
C24 N5 C22 O9 176.4(7) . . . . ?
C23 N5 C22 O9 4.7(10) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.222 0.750 7.3 0.0 ?
2 0.000 0.778 0.250 7.3 0.0 ?
3 0.500 -0.417 0.250 380.9 74.0 '1.84 DMF'
4 0.500 -0.512 0.750 380.9 74.0 '1.84 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.575
