# Supplementary Information (SI) for Materials Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2520962'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2026-03-06 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29 H25 N5 Ni O6'
_chemical_formula_moiety         'C29 H25 N5 Ni O6'
_chemical_formula_weight         598.25
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   8.612(2)
_cell_length_b                   17.731(4)
_cell_length_c                   17.677(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2699.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3614
_cell_measurement_theta_min      2.8709
_cell_measurement_theta_max      25.1273
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_probe          ?
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Omega scan: start=   8.4; len= 144.6; end= 153.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  13.203 deg phi= 200.000 deg chi= -54.740 deg] 
measure for 25.0 seconds; frame angle 0.30 degrees, wavelength=0.71073>
<Omega scan: start= 286.5; len= 116.7; end= 403.2 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  13.203 deg phi= 160.000 deg chi=  60.500 deg] 
measure for 25.0 seconds; frame angle 0.30 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 21775.0
_diffrn_reflns_number            9167
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         25.127
_diffrn_reflns_theta_full        25.127
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_bruker_av_norm_I  233.312
_diffrn_reflns_bruker_number_gt  7082
_reflns_number_total             2462
_reflns_number_gt                2128
_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       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0321P)²+2.0014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2462
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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
Ni1 Ni 0.25057(4) 0.250000 0.58326(2) 0.01199(12) Uani 1 2 d S T P . .
O1 O 0.16121(14) 0.33737(7) 0.64672(7) 0.0155(3) Uani 1 1 d . . . . .
O2 O -0.02470(16) 0.37940(8) 0.56826(9) 0.0288(4) Uani 1 1 d . . . . .
O3 O 0.1483(2) 0.750000 0.68051(11) 0.0147(4) Uani 1 2 d S T P . .
O4 O 0.0641(2) 0.250000 0.50865(12) 0.0171(4) Uani 1 2 d S T P . .
N1 N 0.37646(17) 0.17060(9) 0.52347(9) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.4510(3) 0.250000 0.65301(13) 0.0164(5) Uani 1 2 d S T P . .
N3 N 0.2831(2) 0.71028(10) 0.77905(10) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.0752(2) 0.38830(11) 0.61909(12) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.1007(2) 0.46729(11) 0.64827(11) 0.0141(4) Uani 1 1 d . . . . .
C3 C 0.0321(2) 0.52878(11) 0.61221(11) 0.0162(4) Uani 1 1 d . . . . .
H1 H -0.036362 0.520720 0.572331 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0648(2) 0.60165(11) 0.63512(11) 0.0155(4) Uani 1 1 d . . . . .
H2 H 0.019296 0.642287 0.610339 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1662(2) 0.61419(11) 0.69541(11) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.2352(2) 0.55272(11) 0.73200(11) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.302791 0.560777 0.772218 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2030(2) 0.48023(11) 0.70846(11) 0.0162(4) Uani 1 1 d . . . . .
H4 H 0.249677 0.439603 0.732756 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2029(2) 0.69009(11) 0.72091(11) 0.0162(4) Uani 1 1 d . . . . .
C9 C 0.3443(2) 0.14416(12) 0.45412(12) 0.0210(5) Uani 1 1 d . . . . .
H5 H 0.252755 0.159226 0.430670 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4418(2) 0.09559(13) 0.41645(13) 0.0258(5) Uani 1 1 d . . . . .
H6 H 0.415295 0.077021 0.368974 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5801(2) 0.07481(13) 0.45045(13) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.647454 0.041548 0.426413 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6167(2) 0.10418(12) 0.52060(12) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.710544 0.092293 0.543698 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5120(2) 0.15139(12) 0.55591(12) 0.0178(4) Uani 1 1 d . . . . .
C14 C 0.5388(2) 0.18035(12) 0.63507(13) 0.0261(5) Uani 1 1 d . . . . .
H9 H 0.509589 0.141360 0.670824 0.031 Uiso 1 1 calc R U . . .
H10 H 0.648778 0.190211 0.641657 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4126(4) 0.250000 0.73500(17) 0.0218(7) Uani 1 2 d S T P . .
H15 H 0.018(3) 0.2898(13) 0.5248(13) 0.033 Uiso 1 1 d . U . . .
H11 H 0.350(3) 0.2966(12) 0.7474(13) 0.033 Uiso 1 1 d . U . . .
H12 H 0.503(4) 0.250000 0.762(2) 0.033 Uiso 1 2 d S U P . .


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
Ni1 O1 2.0617(14) 7_565 ?
Ni1 O1 2.0618(14) . ?
Ni1 N1 2.0674(17) 7_565 ?
Ni1 N1 2.0674(16) . ?
Ni1 O4 2.0780(19) . ?
Ni1 N2 2.122(2) . ?
O1 C1 1.266(2) . ?
O2 C1 1.254(2) . ?
O3 C8 1.364(2) 7_575 ?
O3 C8 1.364(2) . ?
O4 H15 0.86(2) . ?
O4 H15 0.86(2) 7_565 ?
N1 C9 1.342(3) . ?
N1 C13 1.344(2) . ?
N2 C14 1.482(2) . ?
N2 C14 1.482(2) 7_565 ?
N2 C15 1.487(4) . ?
N3 C8 1.289(3) . ?
N3 N3 1.409(3) 7_575 ?
C1 C2 1.509(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.383(3) . ?
C3 H1 0.9300 . ?
C4 C5 1.395(3) . ?
C4 H2 0.9300 . ?
C5 C6 1.400(3) . ?
C5 C8 1.454(3) . ?
C6 C7 1.379(3) . ?
C6 H3 0.9300 . ?
C7 H4 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H5 0.9300 . ?
C10 C11 1.384(3) . ?
C10 H6 0.9300 . ?
C11 C12 1.381(3) . ?
C11 H7 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H8 0.9300 . ?
C13 C14 1.508(3) . ?
C14 H9 0.9700 . ?
C14 H10 0.9700 . ?
C15 H11 1.01(2) . ?
C15 H12 0.91(3) . ?
C15 H11 1.01(2) 7_565 ?

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
O1 Ni1 O1 97.42(8) 7_565 . ?
O1 Ni1 N1 170.25(6) 7_565 7_565 ?
O1 Ni1 N1 87.84(6) . 7_565 ?
O1 Ni1 N1 87.84(6) 7_565 . ?
O1 Ni1 N1 170.25(6) . . ?
N1 Ni1 N1 85.83(9) 7_565 . ?
O1 Ni1 O4 93.27(5) 7_565 . ?
O1 Ni1 O4 93.27(5) . . ?
N1 Ni1 O4 94.63(6) 7_565 . ?
N1 Ni1 O4 94.63(6) . . ?
O1 Ni1 N2 89.28(6) 7_565 . ?
O1 Ni1 N2 89.28(6) . . ?
N1 Ni1 N2 82.55(7) 7_565 . ?
N1 Ni1 N2 82.55(7) . . ?
O4 Ni1 N2 176.13(9) . . ?
C1 O1 Ni1 122.98(13) . . ?
C8 O3 C8 102.3(2) 7_575 . ?
Ni1 O4 H15 98.4(16) . . ?
Ni1 O4 H15 98.4(16) . 7_565 ?
H15 O4 H15 110(3) . 7_565 ?
C9 N1 C13 118.71(17) . . ?
C9 N1 Ni1 126.65(13) . . ?
C13 N1 Ni1 114.20(13) . . ?
C14 N2 C14 112.8(2) . 7_565 ?
C14 N2 C15 108.79(15) . . ?
C14 N2 C15 108.79(15) 7_565 . ?
C14 N2 Ni1 106.90(12) . . ?
C14 N2 Ni1 106.90(12) 7_565 . ?
C15 N2 Ni1 112.68(18) . . ?
C8 N3 N3 106.13(12) . 7_575 ?
O2 C1 O1 126.02(18) . . ?
O2 C1 C2 117.49(17) . . ?
O1 C1 C2 116.44(17) . . ?
C3 C2 C7 119.06(17) . . ?
C3 C2 C1 120.54(17) . . ?
C7 C2 C1 120.22(17) . . ?
C4 C3 C2 120.68(18) . . ?
C4 C3 H1 119.7 . . ?
C2 C3 H1 119.7 . . ?
C3 C4 C5 120.00(18) . . ?
C3 C4 H2 120.0 . . ?
C5 C4 H2 120.0 . . ?
C4 C5 C6 119.63(17) . . ?
C4 C5 C8 121.35(17) . . ?
C6 C5 C8 119.01(17) . . ?
C7 C6 C5 120.06(18) . . ?
C7 C6 H3 120.0 . . ?
C5 C6 H3 120.0 . . ?
C6 C7 C2 120.55(18) . . ?
C6 C7 H4 119.7 . . ?
C2 C7 H4 119.7 . . ?
N3 C8 O3 112.71(18) . . ?
N3 C8 C5 128.37(18) . . ?
O3 C8 C5 118.92(17) . . ?
N1 C9 C10 122.38(19) . . ?
N1 C9 H5 118.8 . . ?
C10 C9 H5 118.8 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 H6 120.6 . . ?
C11 C10 H6 120.6 . . ?
C12 C11 C10 119.06(19) . . ?
C12 C11 H7 120.5 . . ?
C10 C11 H7 120.5 . . ?
C13 C12 C11 119.09(19) . . ?
C13 C12 H8 120.5 . . ?
C11 C12 H8 120.5 . . ?
N1 C13 C12 121.88(19) . . ?
N1 C13 C14 116.24(17) . . ?
C12 C13 C14 121.77(18) . . ?
N2 C14 C13 113.84(18) . . ?
N2 C14 H9 108.8 . . ?
C13 C14 H9 108.8 . . ?
N2 C14 H10 108.8 . . ?
C13 C14 H10 108.8 . . ?
H9 C14 H10 107.7 . . ?
N2 C15 H11 109.3(14) . . ?
N2 C15 H12 108(2) . . ?
H11 C15 H12 110.3(17) . . ?
N2 C15 H11 109.3(14) . 7_565 ?
H11 C15 H11 109(3) . 7_565 ?
H12 C15 H11 110.3(17) . 7_565 ?

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
Ni1 O1 C1 O2 36.1(3) . . . . ?
Ni1 O1 C1 C2 -141.41(13) . . . . ?
O2 C1 C2 C3 -9.2(3) . . . . ?
O1 C1 C2 C3 168.54(17) . . . . ?
O2 C1 C2 C7 175.72(18) . . . . ?
O1 C1 C2 C7 -6.6(3) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -174.90(18) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 -179.96(18) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C8 C5 C6 C7 -179.52(18) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 175.45(18) . . . . ?
N3 N3 C8 O3 0.35(18) 7_575 . . . ?
N3 N3 C8 C5 -179.43(17) 7_575 . . . ?
C8 O3 C8 N3 -0.5(3) 7_575 . . . ?
C8 O3 C8 C5 179.27(11) 7_575 . . . ?
C4 C5 C8 N3 173.7(2) . . . . ?
C6 C5 C8 N3 -6.8(3) . . . . ?
C4 C5 C8 O3 -6.1(3) . . . . ?
C6 C5 C8 O3 173.40(18) . . . . ?
C13 N1 C9 C10 2.9(3) . . . . ?
Ni1 N1 C9 C10 174.80(16) . . . . ?
N1 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C9 N1 C13 C12 -1.4(3) . . . . ?
Ni1 N1 C13 C12 -174.31(16) . . . . ?
C9 N1 C13 C14 -177.70(18) . . . . ?
Ni1 N1 C13 C14 9.4(2) . . . . ?
C11 C12 C13 N1 -1.1(3) . . . . ?
C11 C12 C13 C14 175.0(2) . . . . ?
C14 N2 C14 C13 -90.4(2) 7_565 . . . ?
C15 N2 C14 C13 148.7(2) . . . . ?
Ni1 N2 C14 C13 26.8(2) . . . . ?
N1 C13 C14 N2 -25.3(3) . . . . ?
C12 C13 C14 N2 158.36(19) . . . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2520963'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2026-03-06 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C29 H23 N5 O5 Zn'
_chemical_formula_sum            'C29 H23 N5 O5 Zn'
_chemical_formula_weight         586.932
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.8119(5)
_cell_length_b                   16.0391(10)
_cell_length_c                   24.3538(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.353(4)
_cell_angle_gamma                90
_cell_volume                     3441.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.596
_cell_measurement_theta_min      2.638
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8663.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1210.152
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23268
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.52
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_probe          ?
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Micro Focus'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4301
_reflns_number_total             6326
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.8593
_refine_diff_density_min         -0.9264
_refine_diff_density_rms         0.1012
_refine_ls_d_res_high            0.8275
_refine_ls_d_res_low             13.3939
_refine_ls_goodness_of_fit_ref   0.9666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      0.9666
_refine_ls_shift/su_max          -0.0138
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1086P)²+2.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1904
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2A(0.75) O2B(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C28(H28a,H28b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.73015(5) 0.90667(3) 0.314175(19) 0.04281(19) Uani 1.000000 . .
O1 O 0.6703(5) 0.7964(2) 0.34275(16) 0.0733(11) Uani 1.000000 . .
O2A O 0.5949(7) 0.7203(4) 0.2713(2) 0.0824(15) Uiso 0.750000 . P
O2B O 0.7012(16) 0.6992(8) 0.2836(6) 0.060(3) Uiso 0.250000 . P
O3 O -0.1883(4) 0.5889(2) 0.73796(13) 0.0559(8) Uani 1.000000 . .
O4 O -0.1778(4) 0.4545(2) 0.75660(13) 0.0601(9) Uani 1.000000 . .
O5 O 0.2461(3) 0.53134(18) 0.50645(11) 0.0454(7) Uani 1.000000 . .
N1 N 0.7012(4) 0.9959(2) 0.37948(15) 0.0507(10) Uani 1.000000 . .
N2 N 0.9449(5) 0.9031(3) 0.35633(19) 0.0637(12) Uani 1.000000 . .
N3 N 0.5100(4) 0.9520(2) 0.29763(15) 0.0501(9) Uani 1.000000 . .
N4 N 0.3085(4) 0.4200(2) 0.46088(15) 0.0488(9) Uani 1.000000 . .
N5 N 0.2174(4) 0.3956(2) 0.50431(15) 0.0516(10) Uani 1.000000 . .
C1 C 0.6227(7) 0.7316(3) 0.3231(2) 0.0645(14) Uani 1.000000 . .
C2 C 0.5497(5) 0.6694(3) 0.36093(18) 0.0471(11) Uani 1.000000 . .
C3 C 0.4986(5) 0.6942(3) 0.41038(18) 0.0496(11) Uani 1.000000 . .
H3 H 0.5140(5) 0.7491(3) 0.42150(18) 0.0595(13) Uiso 1.000000 R .
C4 C 0.4240(5) 0.6397(3) 0.44482(18) 0.0498(11) Uani 1.000000 . .
H4 H 0.3879(5) 0.6580(3) 0.47834(18) 0.0598(13) Uiso 1.000000 R .
C5 C 0.4042(4) 0.5571(3) 0.42821(16) 0.0387(9) Uani 1.000000 . .
C6 C 0.4581(6) 0.5308(3) 0.37859(19) 0.0573(13) Uani 1.000000 . .
H6 H 0.4466(6) 0.4756(3) 0.36756(19) 0.0688(15) Uiso 1.000000 R .
C7 C 0.5300(7) 0.5881(3) 0.3452(2) 0.0673(15) Uani 1.000000 . .
H7 H 0.5656(7) 0.5708(3) 0.3114(2) 0.0808(18) Uiso 1.000000 R .
C8 C 0.3223(5) 0.4991(3) 0.46357(16) 0.0423(10) Uani 1.000000 . .
C9 C 0.1829(5) 0.4627(3) 0.52975(16) 0.0415(10) Uani 1.000000 . .
C10 C 0.0923(5) 0.4752(3) 0.57858(17) 0.0432(10) Uani 1.000000 . .
C11 C 0.0607(5) 0.5544(3) 0.59652(18) 0.0512(12) Uani 1.000000 . .
H11 H 0.0943(5) 0.6003(3) 0.57684(18) 0.0614(14) Uiso 1.000000 R .
C12 C -0.0202(6) 0.5662(3) 0.64333(19) 0.0530(12) Uani 1.000000 . .
H12 H -0.0389(6) 0.6201(3) 0.65542(19) 0.0637(14) Uiso 1.000000 R .
C13 C -0.0738(5) 0.5003(3) 0.67244(17) 0.0428(10) Uani 1.000000 . .
C14 C -0.0447(6) 0.4208(3) 0.6541(2) 0.0592(13) Uani 1.000000 . .
H14 H -0.0803(6) 0.3753(3) 0.6737(2) 0.0711(16) Uiso 1.000000 R .
C15 C 0.0366(6) 0.4073(3) 0.6069(2) 0.0596(13) Uani 1.000000 . .
H15 H 0.0536(6) 0.3534(3) 0.5944(2) 0.0715(16) Uiso 1.000000 R .
C16 C -0.1529(5) 0.5135(3) 0.72560(17) 0.0440(10) Uani 1.000000 . .
C17 C 1.0443(7) 0.8430(5) 0.3530(3) 0.093(2) Uani 1.000000 . .
H17 H 1.0295(7) 0.8010(5) 0.3271(3) 0.111(3) Uiso 1.000000 R .
C18 C 1.1726(8) 0.8409(7) 0.3880(4) 0.125(4) Uani 1.000000 . .
H18 H 1.2414(8) 0.7972(7) 0.3861(4) 0.150(4) Uiso 1.000000 R .
C19 C 1.1955(10) 0.9040(9) 0.4248(4) 0.141(5) Uani 1.000000 . .
H19 H 1.2818(10) 0.9050(9) 0.4475(4) 0.169(5) Uiso 1.000000 R .
C20 C 1.0930(8) 0.9632(6) 0.4276(3) 0.105(3) Uani 1.000000 . .
H20 H 1.1056(8) 1.0061(6) 0.4530(3) 0.126(3) Uiso 1.000000 R .
C21 C 0.9678(6) 0.9622(4) 0.3932(2) 0.0728(17) Uani 1.000000 . .
C22 C 0.8523(6) 1.0301(4) 0.3931(2) 0.0677(15) Uani 1.000000 . .
H22a H 0.8785(6) 1.0721(4) 0.3663(2) 0.0812(18) Uiso 1.000000 R .
H22b H 0.8512(6) 1.0564(4) 0.4289(2) 0.0812(18) Uiso 1.000000 R .
C23 C 0.4720(5) 1.0202(3) 0.3239(2) 0.0534(12) Uani 1.000000 . .
C24 C 0.3286(7) 1.0543(4) 0.3188(3) 0.0754(17) Uani 1.000000 . .
H24 H 0.3037(7) 1.1018(4) 0.3386(3) 0.090(2) Uiso 1.000000 R .
C25 C 0.2223(7) 1.0171(5) 0.2840(3) 0.094(2) Uani 1.000000 . .
H25 H 0.1252(7) 1.0394(5) 0.2800(3) 0.113(3) Uiso 1.000000 R .
C26 C 0.2619(7) 0.9479(5) 0.2560(3) 0.0857(19) Uani 1.000000 . .
H26 H 0.1930(7) 0.9221(5) 0.2320(3) 0.103(2) Uiso 1.000000 R .
C27 C 0.4069(6) 0.9161(4) 0.2638(2) 0.0671(15) Uani 1.000000 . .
H27 H 0.4339(6) 0.8682(4) 0.2449(2) 0.0805(18) Uiso 1.000000 R .
C28 C 0.5934(6) 1.0595(3) 0.3584(2) 0.0606(13) Uani 1.000000 . .
H28a H 0.5484(6) 1.0884(3) 0.3890(2) 0.0727(16) Uiso 1.000000 R .
H28b H 0.6474(6) 1.1002(3) 0.3367(2) 0.0727(16) Uiso 1.000000 R .
C30 C 0.6398(6) 0.9523(4) 0.4272(2) 0.0689(15) Uani 1.000000 . .
H30a H 0.545(2) 0.926(2) 0.4169(5) 0.103(2) Uiso 1.000000 GR .
H30b H 0.711(2) 0.9105(17) 0.4396(10) 0.103(2) Uiso 1.000000 GR .
H30c H 0.624(4) 0.9916(6) 0.4562(6) 0.103(2) Uiso 1.000000 GR .


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
Zn1 O1 1.977(3) . ?
Zn1 O3 2.007(3) 4_675 ?
Zn1 N1 2.159(4) . ?
Zn1 N2 2.133(4) . ?
Zn1 N3 2.102(4) . ?
O1 C1 1.214(6) . ?
O2A O2B 1.034(13) . ?
O2A C1 1.291(7) . ?
O2B C1 1.306(14) . ?
O3 C16 1.287(5) . ?
O4 C16 1.234(5) . ?
O5 C8 1.357(5) . ?
O5 C9 1.364(5) . ?
N1 C22 1.471(6) . ?
N1 C28 1.478(6) . ?
N1 C30 1.469(6) . ?
N2 C17 1.306(7) . ?
N2 C21 1.319(7) . ?
N3 C23 1.315(6) . ?
N3 C27 1.341(7) . ?
N4 N5 1.398(5) . ?
N4 C8 1.276(5) . ?
N5 C9 1.282(5) . ?
C1 C2 1.513(6) . ?
C2 C3 1.355(6) . ?
C2 C7 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C5 C6 1.375(6) . ?
C5 C8 1.469(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.462(5) . ?
C10 C11 1.374(6) . ?
C10 C15 1.386(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(6) . ?
C13 C14 1.378(6) . ?
C13 C16 1.500(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.400(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.314(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(8) . ?
C21 C22 1.490(8) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C23 C24 1.380(7) . ?
C23 C28 1.485(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9300 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 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 Zn1 O1 117.45(14) 4_675 . ?
N1 Zn1 O1 107.24(15) . . ?
N1 Zn1 O3 135.17(13) . 4_675 ?
N2 Zn1 O1 92.72(17) . . ?
N2 Zn1 O3 96.49(16) . 4_675 ?
N2 Zn1 N1 77.43(17) . . ?
N3 Zn1 O1 97.16(16) . . ?
N3 Zn1 O3 99.18(14) . 4_675 ?
N3 Zn1 N1 77.71(15) . . ?
N3 Zn1 N2 154.99(18) . . ?
C1 O1 Zn1 135.9(4) . . ?
C1 O2A O2B 67.3(8) . . ?
C1 O2B O2A 65.8(9) . . ?
C16 O3 Zn1 110.1(3) . 4_476 ?
C9 O5 C8 103.1(3) . . ?
C22 N1 Zn1 106.9(3) . . ?
C28 N1 Zn1 106.7(3) . . ?
C28 N1 C22 113.0(4) . . ?
C30 N1 Zn1 108.6(3) . . ?
C30 N1 C22 110.4(4) . . ?
C30 N1 C28 111.0(4) . . ?
C17 N2 Zn1 125.3(5) . . ?
C21 N2 Zn1 115.3(4) . . ?
C21 N2 C17 118.8(6) . . ?
C23 N3 Zn1 116.0(3) . . ?
C27 N3 Zn1 125.3(4) . . ?
C27 N3 C23 118.7(5) . . ?
C8 N4 N5 107.2(3) . . ?
C9 N5 N4 106.1(3) . . ?
O2A C1 O1 124.2(5) . . ?
O2B C1 O1 116.6(7) . . ?
O2B C1 O2A 46.9(6) . . ?
C2 C1 O1 118.1(4) . . ?
C2 C1 O2A 115.4(5) . . ?
C2 C1 O2B 115.3(7) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 120.7(4) . . ?
C7 C2 C3 119.1(4) . . ?
H3 C3 C2 119.2(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2(3) . . ?
H4 C4 C3 120.6(3) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6(2) . . ?
C6 C5 C4 120.2(4) . . ?
C8 C5 C4 119.5(4) . . ?
C8 C5 C6 120.4(4) . . ?
H6 C6 C5 120.5(3) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.5(3) . . ?
C6 C7 C2 121.5(4) . . ?
H7 C7 C2 119.3(3) . . ?
H7 C7 C6 119.3(3) . . ?
N4 C8 O5 111.7(3) . . ?
C5 C8 O5 117.9(4) . . ?
C5 C8 N4 130.4(4) . . ?
N5 C9 O5 111.9(3) . . ?
C10 C9 O5 117.6(4) . . ?
C10 C9 N5 130.5(4) . . ?
C11 C10 C9 120.3(4) . . ?
C15 C10 C9 120.2(4) . . ?
C15 C10 C11 119.5(4) . . ?
H11 C11 C10 119.8(2) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8(3) . . ?
H12 C12 C11 119.4(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4(3) . . ?
C14 C13 C12 118.7(4) . . ?
C16 C13 C12 120.9(4) . . ?
C16 C13 C14 120.3(4) . . ?
H14 C14 C13 119.4(3) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4(3) . . ?
C14 C15 C10 119.1(4) . . ?
H15 C15 C10 120.4(3) . . ?
H15 C15 C14 120.4(3) . . ?
O4 C16 O3 122.0(4) . . ?
C13 C16 O3 117.0(4) . . ?
C13 C16 O4 120.9(4) . . ?
H17 C17 N2 119.6(4) . . ?
C18 C17 N2 120.8(8) . . ?
C18 C17 H17 119.6(6) . . ?
H18 C18 C17 120.4(6) . . ?
C19 C18 C17 119.2(9) . . ?
C19 C18 H18 120.4(6) . . ?
H19 C19 C18 120.7(6) . . ?
C20 C19 C18 118.6(8) . . ?
C20 C19 H19 120.7(6) . . ?
H20 C20 C19 119.8(6) . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20 119.8(5) . . ?
C20 C21 N2 122.2(7) . . ?
C22 C21 N2 115.5(5) . . ?
C22 C21 C20 122.2(7) . . ?
C21 C22 N1 110.0(4) . . ?
H22a C22 N1 109.7(3) . . ?
H22a C22 C21 109.7(3) . . ?
H22b C22 N1 109.7(2) . . ?
H22b C22 C21 109.7(3) . . ?
H22b C22 H22a 108.2 . . ?
C24 C23 N3 121.9(5) . . ?
C28 C23 N3 116.1(4) . . ?
C28 C23 C24 121.9(5) . . ?
H24 C24 C23 120.3(4) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.3(4) . . ?
H25 C25 C24 120.5(4) . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25 120.5(4) . . ?
H26 C26 C25 120.6(4) . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 H26 120.6(4) . . ?
C26 C27 N3 122.4(6) . . ?
H27 C27 N3 118.8(3) . . ?
H27 C27 C26 118.8(4) . . ?
C23 C28 N1 110.6(4) . . ?
H28a C28 N1 109.5(2) . . ?
H28a C28 C23 109.5(3) . . ?
H28b C28 N1 109.5(2) . . ?
H28b C28 C23 109.5(3) . . ?
H28b C28 H28a 108.1 . . ?
H30a C30 N1 109.5 . . ?
H30b C30 N1 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 N1 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 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
Zn1 O1 C1 O2A -1.3(6) . . . . ?
Zn1 O1 C1 O2B 53.0(9) . . . . ?
Zn1 O1 C1 C2 -163.1(5) . . . . ?
Zn1 O3 C16 O4 4.4(3) 4_476 . . . ?
Zn1 O3 C16 C13 -173.3(2) 4_476 . . . ?
Zn1 N1 C22 C21 -41.4(3) . . . . ?
Zn1 N1 C28 C23 38.4(3) . . . . ?
Zn1 N2 C17 C18 -171.2(5) . . . . ?
Zn1 N2 C21 C20 173.1(4) . . . . ?
Zn1 N2 C21 C22 -10.0(4) . . . . ?
Zn1 N3 C23 C24 -176.9(3) . . . . ?
Zn1 N3 C23 C28 4.6(3) . . . . ?
Zn1 N3 C27 C26 177.9(4) . . . . ?
O1 C1 O2A O2B 96.0(12) . . . . ?
O1 C1 O2B O2A -113.1(14) . . . . ?
O1 C1 C2 C3 19.1(7) . . . . ?
O1 C1 C2 C7 -162.9(5) . . . . ?
O2A O2B C1 C2 102.0(7) . . . . ?
O2A C1 C2 C3 -144.3(5) . . . . ?
O2A C1 C2 C7 33.7(7) . . . . ?
O2B O2A C1 C2 -101.7(9) . . . . ?
O2B C1 C2 C3 163.5(8) . . . . ?
O2B C1 C2 C7 -18.5(9) . . . . ?
O3 C16 C13 C12 10.4(5) . . . . ?
O3 C16 C13 C14 -174.1(4) . . . . ?
O4 C16 C13 C12 -167.3(5) . . . . ?
O4 C16 C13 C14 8.2(5) . . . . ?
O5 C8 N4 N5 0.0(4) . . . . ?
O5 C8 C5 C4 11.3(5) . . . . ?
O5 C8 C5 C6 -167.3(4) . . . . ?
O5 C9 N5 N4 -0.5(4) . . . . ?
O5 C9 C10 C11 6.2(5) . . . . ?
O5 C9 C10 C15 -174.2(4) . . . . ?
N1 C22 C21 N2 35.3(5) . . . . ?
N1 C22 C21 C20 -147.7(4) . . . . ?
N1 C28 C23 N3 -29.9(4) . . . . ?
N1 C28 C23 C24 151.6(4) . . . . ?
N2 C17 C18 C19 -1.8(7) . . . . ?
N2 C21 C20 C19 -0.3(7) . . . . ?
N3 C23 C24 C25 -1.6(5) . . . . ?
N3 C27 C26 C25 -0.7(6) . . . . ?
N4 N5 C9 C10 -179.1(3) . . . . ?
N4 C8 O5 C9 -0.3(4) . . . . ?
N4 C8 C5 C4 -169.2(5) . . . . ?
N4 C8 C5 C6 12.2(6) . . . . ?
N5 N4 C8 C5 -179.5(3) . . . . ?
N5 C9 O5 C8 0.5(4) . . . . ?
N5 C9 C10 C11 -175.2(5) . . . . ?
N5 C9 C10 C15 4.4(6) . . . . ?
C1 C2 C3 C4 176.6(5) . . . . ?
C1 C2 C7 C6 -177.6(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C7 C6 C5 0.8(7) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C8 -178.6(4) . . . . ?
C4 C3 C2 C7 -1.5(6) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C8 O5 C9 179.3(4) . . . . ?
C7 C6 C5 C8 177.6(5) . . . . ?
C8 O5 C9 C10 179.3(3) . . . . ?
C8 N4 N5 C9 0.3(4) . . . . ?
C9 C10 C11 C12 -177.9(5) . . . . ?
C9 C10 C15 C14 177.8(5) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C10 C15 C14 C13 1.5(6) . . . . ?
C11 C10 C15 C14 -2.6(5) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C16 175.8(4) . . . . ?
C12 C11 C10 C15 2.6(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C15 C14 C13 C16 -175.9(5) . . . . ?
C17 N2 C21 C20 0.9(6) . . . . ?
C17 N2 C21 C22 177.9(5) . . . . ?
C17 C18 C19 C20 2.4(8) . . . . ?
C18 C17 N2 C21 0.1(7) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C19 C20 C21 C22 -177.1(7) . . . . ?
C21 C22 N1 C28 -158.5(4) . . . . ?
C21 C22 N1 C30 76.6(5) . . . . ?
C22 N1 C28 C23 155.6(4) . . . . ?
C23 N3 C27 C26 -0.6(5) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C23 C28 N1 C30 -79.8(4) . . . . ?
C24 C23 N3 C27 1.7(6) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C24 C23 C28 176.8(5) . . . . ?
C27 N3 C23 C28 -176.8(4) . . . . ?

_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 -0.362 0.235 0.397 272.9 77.5 ?
2 0.132 0.265 -0.103 272.9 77.6 ?
3 0.280 0.735 0.103 272.9 77.5 ?
4 -0.243 0.765 0.603 272.9 78.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2520964'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2026-03-06 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C29 H23 Cd N5 O5'
_chemical_formula_sum            'C29 H23 Cd N5 O5'
_chemical_formula_weight         633.948
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.78385 1.20749 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y,z-1/2
8 x-1/2,y-1/2,-z-1/2

_symmetry_Int_Tables_number      60
_cell_length_a                   22.705(4)
_cell_length_b                   29.041(3)
_cell_length_c                   9.3707(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6178.6(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.099
_cell_measurement_theta_min      2.277
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7947.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2555.210
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.9912
_diffrn_reflns_Laue_measured_fraction_max 0.9910
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20575
_diffrn_reflns_point_group_measured_fraction_full 0.9912
_diffrn_reflns_point_group_measured_fraction_max 0.9910
_diffrn_reflns_theta_full        25.0096
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_probe          ?
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Micro Focus'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3673
_reflns_number_total             5400
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.4744
_refine_diff_density_min         -1.6138
_refine_diff_density_rms         0.1995
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             8.9434
_refine_ls_goodness_of_fit_ref   1.0311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.0311
_refine_ls_shift/su_max          -0.0017
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+10.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1427
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c)
;
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_refinement_flags_posn
Cd1 Cd 0.279979(19) 0.616431(15) 0.63158(4) 0.03995(17) Uani 1.000000 .
O1 O 0.3444(2) 0.67357(17) 0.5747(5) 0.0747(15) Uani 1.000000 .
O2 O 0.3533(3) 0.6267(2) 0.3972(7) 0.0994(19) Uiso 1.000000 .
O3 O 0.49134(16) 0.80868(13) 0.0157(4) 0.0393(10) Uani 1.000000 .
O4 O 0.21235(19) 0.58419(16) 0.4581(5) 0.0583(13) Uani 1.000000 .
O5 O 0.2062(2) 0.65774(17) 0.5143(5) 0.0626(13) Uani 1.000000 .
N1 N 0.2306(2) 0.56698(18) 0.8073(5) 0.0453(13) Uani 1.000000 .
N2 N 0.2770(2) 0.65510(19) 0.8529(5) 0.0458(13) Uani 1.000000 .
N3 N 0.3332(2) 0.54786(19) 0.6585(5) 0.0521(14) Uani 1.000000 .
N4 N 0.4418(2) 0.8597(2) 0.1443(5) 0.0504(14) Uani 1.000000 .
N5 N 0.4806(2) 0.88366(18) 0.0518(5) 0.0533(14) Uani 1.000000 .
C1 C 0.3597(3) 0.6651(2) 0.4500(7) 0.0562(19) Uani 1.000000 .
C2 C 0.3833(3) 0.7039(2) 0.3578(6) 0.0427(15) Uani 1.000000 .
C3 C 0.3706(3) 0.7488(2) 0.3967(6) 0.0472(16) Uani 1.000000 .
H3 H 0.3449(3) 0.7554(2) 0.4920(6) 0.057(2) Uiso 1.000000 R
C4 C 0.3902(3) 0.7854(2) 0.3153(6) 0.0457(16) Uani 1.000000 .
H4 H 0.3797(3) 0.8203(2) 0.3461(6) 0.0549(19) Uiso 1.000000 R
C5 C 0.4237(2) 0.7771(2) 0.1935(6) 0.0380(15) Uani 1.000000 .
C6 C 0.4355(3) 0.7317(2) 0.1539(6) 0.0533(18) Uani 1.000000 .
H6 H 0.4611(3) 0.7249(2) 0.0586(6) 0.064(2) Uiso 1.000000 R
C7 C 0.4152(3) 0.6956(2) 0.2340(7) 0.0546(18) Uani 1.000000 .
H7 H 0.4240(3) 0.6606(2) 0.2008(7) 0.066(2) Uiso 1.000000 R
C8 C 0.4499(2) 0.8165(2) 0.1201(6) 0.0415(15) Uani 1.000000 .
C9 C 0.5084(3) 0.8523(2) -0.0199(6) 0.0413(15) Uani 1.000000 .
C10 C 0.5543(2) 0.8583(2) -0.1284(6) 0.0405(15) Uani 1.000000 .
C11 C 0.5738(3) 0.9021(2) -0.1627(6) 0.0454(16) Uani 1.000000 .
H11 H 0.5549(3) 0.9317(2) -0.1095(6) 0.0545(19) Uiso 1.000000 R
C12 C 0.6171(3) 0.9083(2) -0.2640(6) 0.0408(15) Uani 1.000000 .
H12 H 0.6323(3) 0.9427(2) -0.2898(6) 0.0489(18) Uiso 1.000000 R
C13 C 0.6412(3) 0.8705(2) -0.3326(6) 0.0415(15) Uani 1.000000 .
C14 C 0.6215(3) 0.8264(2) -0.3007(6) 0.0441(16) Uani 1.000000 .
H14 H 0.6395(3) 0.7969(2) -0.3562(6) 0.0530(19) Uiso 1.000000 R
C15 C 0.5783(3) 0.8204(2) -0.1970(6) 0.0425(15) Uani 1.000000 .
H15 H 0.5634(3) 0.7861(2) -0.1699(6) 0.0510(18) Uiso 1.000000 R
C16 C 0.6899(3) 0.8765(3) -0.4446(6) 0.0470(17) Uani 1.000000 .
C17 C 0.2856(3) 0.7008(2) 0.8714(7) 0.0571(18) Uani 1.000000 .
H17 H 0.2968(3) 0.7216(2) 0.7795(7) 0.068(2) Uiso 1.000000 R
C18 C 0.2807(3) 0.7219(2) 1.0031(8) 0.0580(19) Uani 1.000000 .
H18 H 0.2869(3) 0.7588(2) 1.0137(8) 0.070(2) Uiso 1.000000 R
C19 C 0.2680(3) 0.6955(3) 1.1192(8) 0.066(2) Uani 1.000000 .
H19 H 0.2640(3) 0.7113(3) 1.2234(8) 0.079(3) Uiso 1.000000 R
C20 C 0.2601(3) 0.6485(3) 1.1040(6) 0.0577(19) Uani 1.000000 .
H20 H 0.2506(3) 0.6271(3) 1.1958(6) 0.069(2) Uiso 1.000000 R
C21 C 0.2644(2) 0.6296(2) 0.9704(6) 0.0422(16) Uani 1.000000 .
C22 C 0.2576(3) 0.5783(2) 0.9464(6) 0.0540(18) Uani 1.000000 .
H22a H 0.2303(3) 0.5639(2) 1.0315(6) 0.065(2) Uiso 1.000000 R
H22b H 0.3008(3) 0.5620(2) 0.9528(6) 0.065(2) Uiso 1.000000 R
C23 C 0.3890(4) 0.5424(3) 0.6167(8) 0.078(2) Uani 1.000000 .
H23 H 0.4111(4) 0.5704(3) 0.5624(8) 0.093(3) Uiso 1.000000 R
C24 C 0.4194(4) 0.5012(4) 0.6414(10) 0.107(3) Uani 1.000000 .
H24 H 0.4645(4) 0.4972(4) 0.6066(10) 0.129(4) Uiso 1.000000 R
C25 C 0.3906(5) 0.4659(4) 0.7112(10) 0.099(3) Uani 1.000000 .
H25 H 0.4132(5) 0.4338(4) 0.7327(10) 0.119(4) Uiso 1.000000 R
C26 C 0.3335(4) 0.4719(3) 0.7527(8) 0.068(2) Uani 1.000000 .
H26 H 0.3101(4) 0.4444(3) 0.8066(8) 0.082(3) Uiso 1.000000 R
C27 C 0.3063(3) 0.5131(2) 0.7252(6) 0.0478(17) Uani 1.000000 .
C28 C 0.2423(3) 0.5198(2) 0.7638(8) 0.0586(19) Uani 1.000000 .
H28a H 0.2307(3) 0.4965(2) 0.8507(8) 0.070(2) Uiso 1.000000 R
H28b H 0.2148(3) 0.5112(2) 0.6720(8) 0.070(2) Uiso 1.000000 R
C29 C 0.1663(3) 0.5757(3) 0.8152(9) 0.074(2) Uani 1.000000 .
H29a H 0.1473(5) 0.5725(16) 0.7104(12) 0.112(3) Uiso 1.000000 GR
H29b H 0.1462(4) 0.5511(11) 0.886(4) 0.112(3) Uiso 1.000000 GR
H29c H 0.1587(3) 0.6100(6) 0.855(5) 0.112(3) Uiso 1.000000 GR


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 O1 2.275(5) . ?
Cd1 O4 2.424(4) . ?
Cd1 O5 2.334(4) . ?
Cd1 N1 2.456(5) . ?
Cd1 N2 2.359(5) . ?
Cd1 N3 2.343(5) . ?
Cd1 C16 2.700(6) 2_465 ?
O1 C1 1.244(7) . ?
O2 C1 1.229(8) . ?
O3 C8 1.376(6) . ?
O3 C9 1.365(6) . ?
O4 C16 1.256(7) 2_465 ?
O5 C16 1.247(8) 2_465 ?
N1 C22 1.478(8) . ?
N1 C28 1.454(8) . ?
N1 C29 1.483(8) . ?
N2 C17 1.352(8) . ?
N2 C21 1.358(7) . ?
N3 C23 1.335(9) . ?
N3 C27 1.335(8) . ?
N4 N5 1.418(6) . ?
N4 C8 1.288(7) . ?
N5 C9 1.297(7) . ?
C1 C2 1.517(8) . ?
C2 C3 1.386(8) . ?
C2 C7 1.388(8) . ?
C3 H3 1.0830 . ?
C3 C4 1.381(8) . ?
C4 H4 1.0830 . ?
C4 C5 1.391(8) . ?
C5 C6 1.396(8) . ?
C5 C8 1.461(8) . ?
C6 H6 1.0830 . ?
C6 C7 1.369(8) . ?
C7 H7 1.0830 . ?
C9 C10 1.467(8) . ?
C10 C11 1.386(8) . ?
C10 C15 1.385(8) . ?
C11 H11 1.0830 . ?
C11 C12 1.378(8) . ?
C12 H12 1.0830 . ?
C12 C13 1.385(8) . ?
C13 C14 1.391(8) . ?
C13 C16 1.534(8) . ?
C14 H14 1.0830 . ?
C14 C15 1.391(8) . ?
C15 H15 1.0830 . ?
C17 H17 1.0830 . ?
C17 C18 1.383(9) . ?
C18 H18 1.0830 . ?
C18 C19 1.362(10) . ?
C19 H19 1.0830 . ?
C19 C20 1.385(10) . ?
C20 H20 1.0830 . ?
C20 C21 1.371(8) . ?
C21 C22 1.515(9) . ?
C22 H22a 1.0910 . ?
C22 H22b 1.0910 . ?
C23 H23 1.0830 . ?
C23 C24 1.400(11) . ?
C24 H24 1.0830 . ?
C24 C25 1.380(13) . ?
C25 H25 1.0830 . ?
C25 C26 1.364(12) . ?
C26 H26 1.0830 . ?
C26 C27 1.373(9) . ?
C27 C28 1.510(9) . ?
C28 H28a 1.0910 . ?
C28 H28b 1.0910 . ?
C29 H29a 1.0770 . ?
C29 H29b 1.0770 . ?
C29 H29c 1.0770 . ?

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
O4 Cd1 O1 122.13(17) . . ?
O5 Cd1 O1 88.62(19) . . ?
O5 Cd1 O4 55.16(16) . . ?
N1 Cd1 O1 151.30(18) . . ?
N1 Cd1 O4 86.23(17) . . ?
N1 Cd1 O5 106.76(17) . . ?
N2 Cd1 O1 82.94(17) . . ?
N2 Cd1 O4 139.04(16) . . ?
N2 Cd1 O5 98.54(17) . . ?
N2 Cd1 N1 71.10(17) . . ?
N3 Cd1 O1 108.3(2) . . ?
N3 Cd1 O4 94.05(17) . . ?
N3 Cd1 O5 149.03(18) . . ?
N3 Cd1 N1 70.51(18) . . ?
N3 Cd1 N2 108.95(17) . . ?
C16 Cd1 O1 106.2(2) 2_465 . ?
C16 Cd1 O4 27.70(17) 2_465 . ?
C16 Cd1 O5 27.46(17) 2_465 . ?
C16 Cd1 N1 97.66(17) 2_465 . ?
C16 Cd1 N2 120.8(2) 2_465 . ?
C16 Cd1 N3 121.7(2) 2_465 . ?
C1 O1 Cd1 104.8(4) . . ?
C9 O3 C8 102.4(5) . . ?
C16 O4 Cd1 88.5(4) 2_465 . ?
C16 O5 Cd1 92.8(4) 2_465 . ?
C22 N1 Cd1 105.8(3) . . ?
C28 N1 Cd1 106.2(4) . . ?
C28 N1 C22 112.4(5) . . ?
C29 N1 Cd1 112.5(4) . . ?
C29 N1 C22 109.0(5) . . ?
C29 N1 C28 110.9(5) . . ?
C17 N2 Cd1 125.2(4) . . ?
C21 N2 Cd1 117.3(4) . . ?
C21 N2 C17 117.5(5) . . ?
C23 N3 Cd1 124.0(5) . . ?
C27 N3 Cd1 117.2(4) . . ?
C27 N3 C23 118.8(6) . . ?
C8 N4 N5 106.3(5) . . ?
C9 N5 N4 105.9(5) . . ?
O2 C1 O1 121.6(7) . . ?
C2 C1 O1 119.2(6) . . ?
C2 C1 O2 119.1(6) . . ?
C3 C2 C1 118.4(6) . . ?
C7 C2 C1 122.1(6) . . ?
C7 C2 C3 119.4(6) . . ?
H3 C3 C2 119.6(3) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6(4) . . ?
H4 C4 C3 120.1(4) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1(4) . . ?
C6 C5 C4 119.1(5) . . ?
C8 C5 C4 118.2(6) . . ?
C8 C5 C6 122.4(5) . . ?
H6 C6 C5 119.6(3) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6(4) . . ?
C6 C7 C2 120.1(6) . . ?
H7 C7 C2 120.0(4) . . ?
H7 C7 C6 120.0(4) . . ?
N4 C8 O3 112.5(5) . . ?
C5 C8 O3 118.9(6) . . ?
C5 C8 N4 128.4(6) . . ?
N5 C9 O3 112.8(5) . . ?
C10 C9 O3 118.8(6) . . ?
C10 C9 N5 128.5(6) . . ?
C11 C10 C9 119.8(6) . . ?
C15 C10 C9 120.5(6) . . ?
C15 C10 C11 119.7(5) . . ?
H11 C11 C10 119.7(3) . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7(4) . . ?
H12 C12 C11 120.1(4) . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1(4) . . ?
C14 C13 C12 120.2(6) . . ?
C16 C13 C12 120.8(6) . . ?
C16 C13 C14 119.0(6) . . ?
H14 C14 C13 120.2(4) . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2(4) . . ?
C14 C15 C10 120.2(6) . . ?
H15 C15 C10 119.9(3) . . ?
H15 C15 C14 119.9(4) . . ?
O4 C16 Cd1 63.8(3) 2_565 2_565 ?
O5 C16 Cd1 59.7(3) 2_565 2_565 ?
O5 C16 O4 123.5(6) 2_565 2_565 ?
C13 C16 Cd1 176.4(4) . 2_565 ?
C13 C16 O4 117.6(6) . 2_565 ?
C13 C16 O5 118.8(6) . 2_565 ?
H17 C17 N2 118.7(3) . . ?
C18 C17 N2 122.6(6) . . ?
C18 C17 H17 118.7(4) . . ?
H18 C18 C17 120.7(4) . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 H18 120.7(4) . . ?
H19 C19 C18 120.0(4) . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0(4) . . ?
H20 C20 C19 120.7(4) . . ?
C21 C20 C19 118.7(6) . . ?
C21 C20 H20 120.7(4) . . ?
C20 C21 N2 122.5(6) . . ?
C22 C21 N2 116.0(5) . . ?
C22 C21 C20 121.5(6) . . ?
C21 C22 N1 113.1(5) . . ?
H22a C22 N1 109.0(3) . . ?
H22a C22 C21 109.0(3) . . ?
H22b C22 N1 109.0(3) . . ?
H22b C22 C21 109.0(3) . . ?
H22b C22 H22a 107.8 . . ?
H23 C23 N3 119.3(4) . . ?
C24 C23 N3 121.4(8) . . ?
C24 C23 H23 119.3(6) . . ?
H24 C24 C23 120.7(6) . . ?
C25 C24 C23 118.7(9) . . ?
C25 C24 H24 120.7(6) . . ?
H25 C25 C24 120.3(6) . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25 120.3(6) . . ?
H26 C26 C25 120.5(6) . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 H26 120.5(5) . . ?
C26 C27 N3 122.8(7) . . ?
C28 C27 N3 117.1(6) . . ?
C28 C27 C26 120.1(7) . . ?
C27 C28 N1 111.4(5) . . ?
H28a C28 N1 109.4(3) . . ?
H28a C28 C27 109.4(4) . . ?
H28b C28 N1 109.4(3) . . ?
H28b C28 C27 109.4(4) . . ?
H28b C28 H28a 108.0 . . ?
H29a C29 N1 109.5 . . ?
H29b C29 N1 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 N1 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 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 O1 C1 O2 -19.0(5) . . . . ?
Cd1 O1 C1 C2 157.0(3) . . . . ?
Cd1 O4 C16 O5 -1.7(4) . . 2_465 . ?
Cd1 O4 C16 C13 176.3(3) . . 2_465 2_465 ?
Cd1 O5 C16 O4 1.8(4) . . 2_465 . ?
Cd1 O5 C16 C13 -176.2(3) . . 2_465 2_465 ?
Cd1 N1 C22 C21 44.7(4) . . . . ?
Cd1 N1 C28 C27 45.5(4) . . . . ?
Cd1 N2 C17 C18 177.0(5) . . . . ?
Cd1 N2 C21 C20 -178.3(4) . . . . ?
Cd1 N2 C21 C22 3.8(4) . . . . ?
Cd1 N3 C23 C24 177.1(7) . . . . ?
Cd1 N3 C27 C26 -177.3(5) . . . . ?
Cd1 N3 C27 C28 5.9(5) . . . . ?
O1 C1 C2 C3 -19.6(8) . . . . ?
O1 C1 C2 C7 162.6(7) . . . . ?
O2 C1 C2 C3 156.5(7) . . . . ?
O2 C1 C2 C7 -21.3(9) . . . . ?
O3 C8 N4 N5 -0.7(5) . . . . ?
O3 C8 C5 C4 168.5(5) . . . . ?
O3 C8 C5 C6 -5.4(6) . . . . ?
O3 C9 N5 N4 0.4(5) . . . . ?
O3 C9 C10 C11 -177.7(5) . . . . ?
O3 C9 C10 C15 2.3(6) . . . . ?
O4 C16 C13 C12 9.1(6) 2_565 . . . ?
O4 C16 C13 C14 -170.9(5) 2_565 . . . ?
O5 C16 C13 C12 -172.8(6) 2_565 . . . ?
O5 C16 C13 C14 7.2(7) 2_565 . . . ?
N1 C22 C21 N2 -34.8(6) . . . . ?
N1 C22 C21 C20 147.3(5) . . . . ?
N1 C28 C27 N3 -36.9(7) . . . . ?
N1 C28 C27 C26 146.2(5) . . . . ?
N2 C17 C18 C19 1.4(8) . . . . ?
N2 C21 C20 C19 0.9(7) . . . . ?
N3 C23 C24 C25 -0.2(10) . . . . ?
N3 C27 C26 C25 0.4(8) . . . . ?
N4 N5 C9 C10 -178.9(4) . . . . ?
N4 C8 O3 C9 0.9(5) . . . . ?
N4 C8 C5 C4 -7.6(7) . . . . ?
N4 C8 C5 C6 178.6(6) . . . . ?
N5 N4 C8 C5 175.6(4) . . . . ?
N5 C9 O3 C8 -0.8(5) . . . . ?
N5 C9 C10 C11 1.6(7) . . . . ?
N5 C9 C10 C15 -178.4(6) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C1 C2 C7 C6 179.9(6) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C7 C6 C5 -1.2(8) . . . . ?
C3 C2 C7 C6 2.1(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C3 C4 C5 C8 -172.5(5) . . . . ?
C4 C3 C2 C7 -1.2(7) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C8 O3 C9 -175.8(5) . . . . ?
C7 C6 C5 C8 173.1(6) . . . . ?
C8 O3 C9 C10 178.6(4) . . . . ?
C8 N4 N5 C9 0.2(5) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
C9 C10 C15 C14 179.5(5) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C10 C15 C14 C13 1.4(7) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C11 C12 C13 C16 -179.4(5) . . . . ?
C12 C11 C10 C15 -0.3(7) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C16 O4 Cd1 176.3(5) . . 2_565 2_565 ?
C13 C16 O5 Cd1 -176.2(5) . . 2_565 2_565 ?
C15 C14 C13 C16 178.5(5) . . . . ?
C17 N2 C21 C20 0.3(7) . . . . ?
C17 N2 C21 C22 -177.6(6) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C17 N2 C21 -1.5(8) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C20 C21 C22 178.7(6) . . . . ?
C21 C22 N1 C28 160.2(5) . . . . ?
C21 C22 N1 C29 -76.5(6) . . . . ?
C22 N1 C28 C27 -69.8(5) . . . . ?
C23 N3 C27 C26 -0.0(8) . . . . ?
C23 N3 C27 C28 -176.8(6) . . . . ?
C23 C24 C25 C26 0.6(11) . . . . ?
C24 C23 N3 C27 -0.0(10) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C25 C26 C27 C28 177.1(7) . . . . ?
C27 C28 N1 C29 168.0(6) . . . . ?

_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 0.137 -0.373 211.5 38.7 ?
2 0.000 0.500 -0.212 204.4 50.8 ?
3 0.000 0.863 -0.421 211.5 39.3 ?
4 0.500 0.000 -0.060 204.4 50.8 ?
5 0.500 0.363 -0.140 211.5 39.1 ?
6 0.500 0.637 -0.584 211.5 39.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
