# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DG1
_database_code_depnum_ccdc_archive 'CCDC 2208735'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_DG1                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
_vrf_PLAT315_DG1                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1S
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
# end validation reply form
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 N8 O10 Zn2'
_chemical_formula_weight         699.21

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'
Zn Zn 0.2839 1.4301 '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                   8.940(5)
_cell_length_b                   12.233(5)
_cell_length_c                   14.394(5)
_cell_angle_alpha                87.621(5)
_cell_angle_beta                 72.178(5)
_cell_angle_gamma                77.266(5)
_cell_volume                     1461.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51656
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6702
_reflns_number_gt                5215
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.8235P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6702
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37375(5) 0.19489(3) 0.48273(3) 0.03624(13) Uani 1 1 d . . . . .
Zn2 Zn 1.17758(5) -0.20523(3) 0.04435(3) 0.03477(13) Uani 1 1 d . . . . .
O5 O 1.0467(3) -0.3071(2) 0.0222(2) 0.0513(7) Uani 1 1 d . . . . .
O2 O 1.0011(3) -0.0919(2) 0.1229(2) 0.0514(7) Uani 1 1 d . . . . .
N7 N 1.4364(4) 0.1361(3) -0.2463(2) 0.0371(7) Uani 1 1 d . . . . .
O3 O 0.5857(3) 0.1181(2) 0.4003(2) 0.0514(7) Uani 1 1 d . . . . .
N3 N 0.3543(4) 0.6525(2) 0.2677(2) 0.0412(7) Uani 1 1 d . . . . .
N8 N 1.3746(4) 0.1912(2) -0.3789(2) 0.0337(6) Uani 1 1 d . . . . .
N5 N 1.3315(4) -0.1470(2) -0.0667(2) 0.0367(7) Uani 1 1 d . . . . .
N4 N 0.2961(4) 0.7161(2) 0.1362(2) 0.0387(7) Uani 1 1 d . . . . .
O8 O 0.0423(3) 0.2056(3) 0.5722(2) 0.0538(8) Uani 1 1 d . . . . .
O4 O 0.6919(4) 0.2562(3) 0.4308(2) 0.0644(9) Uani 1 1 d . . . . .
O1 O 1.1454(3) 0.0153(3) 0.1595(2) 0.0580(8) Uani 1 1 d . . . . .
N6 N 1.4686(4) -0.0301(3) -0.1519(2) 0.0402(7) Uani 1 1 d . . . . .
N2 N 0.2904(5) 0.5230(3) 0.3944(3) 0.0528(9) Uani 1 1 d . . . . .
N1 N 0.3048(4) 0.3486(3) 0.4358(2) 0.0465(8) Uani 1 1 d . . . . .
C4 C 1.5198(5) 0.0745(4) -0.1815(3) 0.0503(11) Uani 1 1 d . . . . .
H4A H 1.499171 0.120716 -0.123946 0.060 Uiso 1 1 calc R U . . .
H4B H 1.634808 0.058123 -0.214457 0.060 Uiso 1 1 calc R U . . .
O6 O 1.2881(4) -0.4066(3) -0.0527(3) 0.0746(11) Uani 1 1 d . . . . .
C12 C 0.2473(5) 0.7227(3) 0.2318(3) 0.0384(8) Uani 1 1 d . . . . .
H12 H 0.152639 0.769059 0.269470 0.046 Uiso 1 1 calc R U . . .
C1 C 1.4447(5) -0.2032(3) -0.1475(3) 0.0462(10) Uani 1 1 d . . . . .
H1 H 1.459396 -0.278505 -0.163364 0.055 Uiso 1 1 calc R U . . .
O1W O 0.7740(6) -0.2090(4) -0.0437(3) 0.0962(13) Uani 1 1 d . . . . .
C24 C 1.2601(5) 0.2494(3) -0.2993(3) 0.0426(9) Uani 1 1 d . . . . .
H24 H 1.170758 0.303802 -0.301995 0.051 Uiso 1 1 calc R U . . .
C6 C 1.4784(4) 0.1230(3) -0.3444(3) 0.0359(8) Uani 1 1 d . . . . .
H6 H 1.568437 0.072483 -0.382019 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3338(7) 0.6315(3) 0.3701(3) 0.0577(12) Uani 1 1 d . . . . .
H11A H 0.249876 0.690418 0.409595 0.069 Uiso 1 1 calc R U . . .
H11B H 0.433077 0.631718 0.384178 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8538(5) 0.1191(4) 0.3097(3) 0.0467(10) Uani 1 1 d . . . . .
C13 C 0.4753(5) 0.5974(3) 0.1903(3) 0.0505(10) Uani 1 1 d . . . . .
H13 H 0.564883 0.543239 0.193063 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3780(6) 0.4318(3) 0.4208(3) 0.0475(10) Uani 1 1 d . . . . .
H10 H 0.479075 0.427733 0.427784 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8675(5) 0.0376(3) 0.2504(3) 0.0403(9) Uani 1 1 d . . . . .
C5 C 1.2962(5) 0.2161(3) -0.2178(3) 0.0453(10) Uani 1 1 d . . . . .
H5 H 1.237817 0.241956 -0.154418 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0181(5) -0.0148(3) 0.1718(3) 0.0396(8) Uani 1 1 d . . . . .
C2 C 1.3493(5) -0.0427(3) -0.0724(3) 0.0390(8) Uani 1 1 d . . . . .
H2 H 1.287207 0.014397 -0.027221 0.047 Uiso 1 1 calc R U . . .
C20 C 1.0737(6) -0.4974(4) -0.0212(4) 0.0564(12) Uani 1 1 d . . . . .
C23 C 0.4395(5) 0.6369(4) 0.1100(3) 0.0495(10) Uani 1 1 d . . . . .
H23 H 0.501509 0.614626 0.046307 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1420(5) -0.3973(3) -0.0189(3) 0.0506(11) Uani 1 1 d . . . . .
C3 C 1.5310(5) -0.1319(4) -0.2000(3) 0.0486(10) Uani 1 1 d . . . . .
H3 H 1.616086 -0.148481 -0.257450 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7001(5) 0.1690(4) 0.3865(3) 0.0449(9) Uani 1 1 d . . . . .
C1S C 0.8001(10) 0.4411(7) 0.3602(5) 0.099(2) Uani 1 1 d . . . . .
C8 C 0.1648(7) 0.3873(5) 0.4140(6) 0.106(3) Uani 1 1 d . . . . .
H8 H 0.088644 0.345693 0.415492 0.127 Uiso 1 1 calc R U . . .
C9 C 0.1546(7) 0.4956(6) 0.3898(6) 0.113(3) Uani 1 1 d . . . . .
H9 H 0.070226 0.542559 0.373196 0.136 Uiso 1 1 calc R U . . .
O7 O 0.2374(4) 0.0984(2) 0.4582(2) 0.0493(7) Uani 1 1 d . . . . .
C21 C 0.0938(5) 0.1230(3) 0.5183(3) 0.0423(9) Uani 1 1 d . . . . .
C22 C -0.0202(6) 0.0472(4) 0.5253(4) 0.0542(11) Uani 1 1 d . . . . .
O1S O 0.846(2) 0.4307(9) 0.2791(11) 0.340(9) Uani 1 1 d . . . . .
H17 H 0.780(5) 0.009(3) 0.255(3) 0.052(13) Uiso 1 1 d . . . . .
H16 H 0.927(6) 0.152(4) 0.299(3) 0.058(15) Uiso 1 1 d . . . . .
H20 H 1.139(6) -0.565(5) -0.052(4) 0.082(17) Uiso 1 1 d . . . . .
H22 H -0.072(4) -0.010(3) 0.532(2) 0.014(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.952(3) . ?
Zn1 O7 1.984(3) . ?
Zn1 N8 1.993(3) 1_456 ?
Zn1 N1 2.003(3) . ?
Zn2 O2 1.940(3) . ?
Zn2 O5 1.982(3) . ?
Zn2 N5 1.986(3) . ?
Zn2 N4 2.025(3) 1_645 ?
O5 C19 1.275(5) . ?
O2 C18 1.262(5) . ?
N7 C6 1.352(5) . ?
N7 C5 1.369(5) . ?
N7 C4 1.453(5) . ?
O3 C15 1.273(5) . ?
N3 C12 1.351(5) . ?
N3 C13 1.367(5) . ?
N3 C11 1.447(5) . ?
N8 C6 1.308(5) . ?
N8 C24 1.376(5) . ?
N5 C2 1.316(4) . ?
N5 C1 1.374(5) . ?
N4 C12 1.310(5) . ?
N4 C23 1.383(5) . ?
O8 C21 1.215(5) . ?
O4 C15 1.243(5) . ?
O1 C18 1.233(5) . ?
N6 C2 1.334(5) . ?
N6 C3 1.367(5) . ?
N6 C4 1.456(5) . ?
N2 C10 1.329(5) . ?
N2 C9 1.348(7) . ?
N2 C11 1.463(5) . ?
N1 C10 1.303(5) . ?
N1 C8 1.363(6) . ?
O6 C19 1.227(5) . ?
C1 C3 1.346(5) . ?
C24 C5 1.335(6) . ?
C16 C17 1.300(6) . ?
C16 C15 1.497(6) . ?
C13 C23 1.336(6) . ?
C17 C18 1.500(5) . ?
C20 C20 1.287(9) 2_745 ?
C20 C19 1.489(5) . ?
C1S O1S 1.116(15) . ?
C8 C9 1.346(8) . ?
O7 C21 1.288(5) . ?
C21 C22 1.502(6) . ?
C22 C22 1.312(9) 2_556 ?

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 O7 100.60(13) . . ?
O3 Zn1 N8 108.72(13) . 1_456 ?
O7 Zn1 N8 112.15(12) . 1_456 ?
O3 Zn1 N1 111.84(13) . . ?
O7 Zn1 N1 108.32(14) . . ?
N8 Zn1 N1 114.37(13) 1_456 . ?
O2 Zn2 O5 97.38(12) . . ?
O2 Zn2 N5 115.01(13) . . ?
O5 Zn2 N5 121.19(13) . . ?
O2 Zn2 N4 106.16(13) . 1_645 ?
O5 Zn2 N4 106.46(13) . 1_645 ?
N5 Zn2 N4 109.22(13) . 1_645 ?
C19 O5 Zn2 108.3(3) . . ?
C18 O2 Zn2 124.3(3) . . ?
C6 N7 C5 107.3(3) . . ?
C6 N7 C4 126.9(4) . . ?
C5 N7 C4 125.7(4) . . ?
C15 O3 Zn1 117.0(3) . . ?
C12 N3 C13 107.7(3) . . ?
C12 N3 C11 125.4(4) . . ?
C13 N3 C11 126.6(4) . . ?
C6 N8 C24 106.0(3) . . ?
C6 N8 Zn1 125.7(3) . 1_654 ?
C24 N8 Zn1 128.0(3) . 1_654 ?
C2 N5 C1 106.1(3) . . ?
C2 N5 Zn2 124.3(3) . . ?
C1 N5 Zn2 129.6(2) . . ?
C12 N4 C23 106.3(3) . . ?
C12 N4 Zn2 127.4(3) . 1_465 ?
C23 N4 Zn2 126.2(3) . 1_465 ?
C2 N6 C3 107.7(3) . . ?
C2 N6 C4 125.4(4) . . ?
C3 N6 C4 126.8(3) . . ?
C10 N2 C9 106.9(4) . . ?
C10 N2 C11 127.3(4) . . ?
C9 N2 C11 125.8(4) . . ?
C10 N1 C8 105.7(4) . . ?
C10 N1 Zn1 129.1(3) . . ?
C8 N1 Zn1 125.1(3) . . ?
N7 C4 N6 112.0(3) . . ?
N4 C12 N3 110.2(3) . . ?
C3 C1 N5 109.2(4) . . ?
C5 C24 N8 110.0(4) . . ?
N8 C6 N7 110.5(3) . . ?
N3 C11 N2 110.0(4) . . ?
C17 C16 C15 123.4(4) . . ?
C23 C13 N3 106.4(4) . . ?
N1 C10 N2 111.7(4) . . ?
C16 C17 C18 125.5(4) . . ?
C24 C5 N7 106.2(3) . . ?
O1 C18 O2 124.7(4) . . ?
O1 C18 C17 121.4(4) . . ?
O2 C18 C17 113.8(3) . . ?
N5 C2 N6 110.7(3) . . ?
C20 C20 C19 124.9(5) 2_745 . ?
C13 C23 N4 109.4(4) . . ?
O6 C19 O5 122.9(4) . . ?
O6 C19 C20 118.7(4) . . ?
O5 C19 C20 118.4(4) . . ?
C1 C3 N6 106.2(4) . . ?
O4 C15 O3 124.9(4) . . ?
O4 C15 C16 118.8(4) . . ?
O3 C15 C16 116.3(4) . . ?
C9 C8 N1 108.8(5) . . ?
C8 C9 N2 106.9(5) . . ?
C21 O7 Zn1 111.3(2) . . ?
O8 C21 O7 123.7(4) . . ?
O8 C21 C22 116.1(4) . . ?
O7 C21 C22 120.1(4) . . ?
C22 C22 C21 123.1(6) 2_556 . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_DG2
_database_code_depnum_ccdc_archive 'CCDC 2208736'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_DG2                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
_vrf_PLAT430_DG2                 
;
PROBLEM: Short Inter D...A Contact O1W ..O2 . 2.82 Ang.
RESPONSE: Due to hydrogen bonding between these two oxygen atom,
they are in close contact but, due to disorderness 
hydrogen can not be placed here. However,
it represents the best possible structure.
;
# end validation reply form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N8 O10 Zn2'
_chemical_formula_weight         687.20

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'
Zn Zn 0.2839 1.4301 '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                   8.1969(8)
_cell_length_b                   9.3522(9)
_cell_length_c                   10.1590(10)
_cell_angle_alpha                104.479(3)
_cell_angle_beta                 113.104(3)
_cell_angle_gamma                105.177(3)
_cell_volume                     634.40(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.965
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21504
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2904
_reflns_number_gt                2728
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.9767P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2904
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67169(5) 0.72326(4) 0.20575(4) 0.02208(12) Uani 1 1 d . . . . .
O4 O 0.3296(4) 0.6035(4) 0.2375(3) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.6811(3) 0.8975(3) 0.0009(3) 0.0409(6) Uani 1 1 d . . . . .
O3 O 0.3971(3) 0.6054(3) 0.0458(3) 0.0297(5) Uani 1 1 d . . . . .
O1 O 0.8600(3) 0.7911(3) 0.1382(3) 0.0317(5) Uani 1 1 d . . . . .
N1 N 0.7505(4) 0.5983(3) 0.3387(3) 0.0281(5) Uani 1 1 d . . . . .
N4 N 0.6927(4) -0.0641(3) 0.3442(3) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.6489(4) 0.4055(3) 0.4096(3) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.6176(4) 0.1406(3) 0.4110(3) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.7987(5) 0.5330(4) 0.5435(4) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.847365 0.537388 0.644662 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0698(4) 0.5108(4) -0.0186(4) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.2788(4) 0.5772(4) 0.0989(3) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.7388(5) 0.1356(4) 0.5482(4) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.780886 0.204848 0.649222 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8606(5) 0.6506(4) 0.4982(4) 0.0317(7) Uani 1 1 d . . . . .
H2 H 0.961866 0.751363 0.564320 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5947(5) 0.0190(4) 0.2918(4) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.519863 -0.003151 0.186849 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5254(5) 0.2536(4) 0.3975(4) 0.0306(7) Uani 1 1 d . . . . .
H4A H 0.490438 0.275541 0.478945 0.037 Uiso 1 1 calc R U . . .
H4B H 0.406944 0.204026 0.297887 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9931(5) 0.9436(4) 0.0276(4) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.6271(5) 0.4504(4) 0.2900(4) 0.0321(7) Uani 1 1 d . . . . .
H1 H 0.536140 0.384848 0.186161 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7833(5) 0.0090(4) 0.5049(4) 0.0299(7) Uani 1 1 d . . . . .
H6 H 0.863240 -0.024139 0.573270 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8293(4) 0.8737(4) 0.0554(4) 0.0272(6) Uani 1 1 d . . . . .
O1W O 0.7816(17) 1.2289(17) 0.1514(14) 0.272(6) Uani 1 1 d . . . . .
H10 H 0.042(5) 0.489(4) -0.115(4) 0.026(9) Uiso 1 1 d . . . . .
H8 H 1.082(7) 0.912(6) 0.046(5) 0.052(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.947(2) . ?
Zn1 O3 1.964(2) . ?
Zn1 N1 2.026(2) . ?
Zn1 N4 2.049(3) 1_565 ?
O4 C9 1.237(4) . ?
O2 C7 1.228(4) . ?
O3 C9 1.284(3) . ?
O1 C7 1.277(4) . ?
N1 C1 1.309(4) . ?
N1 C2 1.380(4) . ?
N4 C11 1.316(4) . ?
N4 C6 1.382(4) . ?
N2 C1 1.345(4) . ?
N2 C3 1.375(4) . ?
N2 C4 1.456(4) . ?
N3 C11 1.348(4) . ?
N3 C5 1.379(4) . ?
N3 C4 1.454(4) . ?
C3 C2 1.350(5) . ?
C10 C10 1.323(6) 2_565 ?
C10 C9 1.487(4) . ?
C5 C6 1.348(5) . ?
C8 C8 1.313(7) 2_775 ?
C8 C7 1.497(4) . ?

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 Zn1 O3 117.93(9) . . ?
O1 Zn1 N1 110.23(11) . . ?
O3 Zn1 N1 109.99(10) . . ?
O1 Zn1 N4 103.91(10) . 1_565 ?
O3 Zn1 N4 105.82(11) . 1_565 ?
N1 Zn1 N4 108.32(11) . 1_565 ?
C9 O3 Zn1 114.86(19) . . ?
C7 O1 Zn1 116.7(2) . . ?
C1 N1 C2 105.9(3) . . ?
C1 N1 Zn1 117.0(2) . . ?
C2 N1 Zn1 130.4(2) . . ?
C11 N4 C6 105.9(3) . . ?
C11 N4 Zn1 124.1(2) . 1_545 ?
C6 N4 Zn1 129.3(2) . 1_545 ?
C1 N2 C3 107.3(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.2(3) . . ?
C11 N3 C5 107.9(3) . . ?
C11 N3 C4 126.1(3) . . ?
C5 N3 C4 126.0(3) . . ?
C2 C3 N2 105.9(3) . . ?
C10 C10 C9 123.1(4) 2_565 . ?
O4 C9 O3 124.1(3) . . ?
O4 C9 C10 120.5(3) . . ?
O3 C9 C10 115.4(3) . . ?
C6 C5 N3 105.5(3) . . ?
C3 C2 N1 109.6(3) . . ?
N4 C11 N3 110.6(3) . . ?
N3 C4 N2 113.0(3) . . ?
C8 C8 C7 123.4(4) 2_775 . ?
N1 C1 N2 111.2(3) . . ?
C5 C6 N4 110.0(3) . . ?
O2 C7 O1 125.1(3) . . ?
O2 C7 C8 120.7(3) . . ?
O1 C7 C8 114.2(3) . . ?

_refine_diff_density_max         1.339
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.095


####################################################################### 
# 
# 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_DG4
_database_code_depnum_ccdc_archive 'CCDC 2208738'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_DG4                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1S
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
# end validation reply form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cd2 N8 O10'
_chemical_formula_weight         793.27

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8004(8)
_cell_length_b                   15.8656(13)
_cell_length_c                   16.4535(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.071(3)
_cell_angle_gamma                90
_cell_volume                     2818.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.578
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101027
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6489
_reflns_number_gt                5705
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+3.9432P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6489
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.47562(2) 0.07689(2) 0.40143(2) 0.02457(5) Uani 1 1 d . . . . .
C1 C 0.7595(2) 0.07708(17) 0.35317(16) 0.0308(5) Uani 1 1 d . . . . .
H1 H 0.745787 0.026977 0.325078 0.037 Uiso 1 1 calc R U . . .
N2 N 0.86722(19) 0.11944(14) 0.35476(14) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.67617(19) 0.11588(14) 0.39659(14) 0.0305(5) Uani 1 1 d . . . . .
Cd2 Cd 0.87332(2) -0.11597(2) 0.13164(2) 0.02451(5) Uani 1 1 d . . . . .
O1 O 0.8760(2) -0.22255(12) 0.23171(11) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.8423(2) -0.09449(12) 0.27813(12) 0.0392(5) Uani 1 1 d . . . . .
N5 N 1.0828(2) -0.09781(15) 0.15322(14) 0.0327(5) Uani 1 1 d . . . . .
N6 N 1.2671(2) -0.04203(16) 0.14154(15) 0.0364(5) Uani 1 1 d . . . . .
O8 O 0.5151(3) 0.14086(14) 0.21474(18) 0.0631(7) Uani 1 1 d . . . . .
O7 O 0.4331(2) 0.19241(15) 0.32649(15) 0.0518(6) Uani 1 1 d . . . . .
C9 C 0.8567(2) -0.17193(17) 0.28906(15) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.8566(3) -0.20570(18) 0.37429(16) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.8876(3) -0.28314(18) 0.39164(15) 0.0330(6) Uani 1 1 d . . . . .
C14 C 0.4730(3) 0.19950(18) 0.2563(2) 0.0401(7) Uani 1 1 d . . . . .
C18 C 1.1591(2) -0.06115(19) 0.10386(17) 0.0366(6) Uani 1 1 d . . . . .
H18 H 1.141097 -0.049677 0.049480 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4705(3) 0.28754(18) 0.22224(18) 0.0355(6) Uani 1 1 d . . . . .
C13 C 0.4755(3) 0.30625(18) 0.14513(18) 0.0361(6) Uani 1 1 d . . . . .
C16 C 1.1448(3) -0.1019(2) 0.22642(18) 0.0441(7) Uani 1 1 d . . . . .
H16 H 1.113076 -0.124985 0.273637 0.053 Uiso 1 1 calc R U . . .
C17 C 1.2580(3) -0.0680(2) 0.22030(19) 0.0479(8) Uani 1 1 d . . . . .
H17 H 1.317983 -0.063074 0.261320 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7338(3) 0.18655(19) 0.4275(2) 0.0450(7) Uani 1 1 d . . . . .
H3 H 0.697055 0.226264 0.460949 0.054 Uiso 1 1 calc R U . . .
C19 C 1.3693(3) 0.0031(2) 0.1055(2) 0.0478(8) Uani 1 1 d . . . . .
H19A H 1.342535 0.026013 0.053360 0.057 Uiso 1 1 calc R U . . .
H19B H 1.393054 0.049883 0.140374 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8516(3) 0.18947(19) 0.4020(2) 0.0468(8) Uani 1 1 d . . . . .
H2 H 0.910309 0.230695 0.414094 0.056 Uiso 1 1 calc R U . . .
N3 N 1.07831(19) 0.06935(15) 0.36036(14) 0.0312(5) Uani 1 1 d . . . . .
C15 C 0.4816(2) 0.3949(2) 0.11349(17) 0.0363(6) Uani 1 1 d . . . . .
C4 C 0.9766(2) 0.0975(2) 0.30847(17) 0.0384(6) Uani 1 1 d . . . . .
H4A H 0.955285 0.053252 0.270047 0.046 Uiso 1 1 calc R U . . .
H4B H 1.002751 0.146377 0.277764 0.046 Uiso 1 1 calc R U . . .
N4 N 1.2692(2) 0.05798(15) 0.40528(14) 0.0335(5) Uani 1 1 d . . . . .
C6 C 1.1919(2) 0.10344(17) 0.36098(17) 0.0319(6) Uani 1 1 d . . . . .
H6 H 1.213073 0.152583 0.333752 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0833(3) -0.0019(2) 0.40687(18) 0.0399(7) Uani 1 1 d . . . . .
H5 H 1.018490 -0.038688 0.417380 0.048 Uiso 1 1 calc R U . . .
O5 O 0.4856(2) 0.45396(13) 0.16363(14) 0.0460(5) Uani 1 1 d . . . . .
O6 O 0.4895(3) 0.4054(2) 0.03923(15) 0.0789(9) Uani 1 1 d . . . . .
C8 C 1.2008(3) -0.0081(2) 0.43431(19) 0.0407(7) Uani 1 1 d . . . . .
N7 N 1.4756(2) -0.05124(16) 0.09394(16) 0.0380(5) Uani 1 1 d . . . . .
C21 C 1.5879(2) -0.04315(18) 0.13031(17) 0.0352(6) Uani 1 1 d . . . . .
H21 H 1.608155 -0.001995 0.168544 0.042 Uiso 1 1 calc R U . . .
C20 C 1.4816(3) -0.1196(2) 0.0425(2) 0.0443(7) Uani 1 1 d . . . . .
H20 H 1.418430 -0.140567 0.009008 0.053 Uiso 1 1 calc R U . . .
C22 C 1.5976(3) -0.1500(2) 0.05052(19) 0.0411(7) Uani 1 1 d . . . . .
N8 N 1.6652(2) -0.10122(15) 0.10458(14) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.8963(2) -0.31947(18) 0.47523(15) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.87004(19) -0.27487(13) 0.53504(11) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.9287(2) -0.39545(13) 0.48140(12) 0.0449(5) Uani 1 1 d . . . . .
O1W O 0.88584(19) 0.03570(13) 0.11755(13) 0.0433(5) Uani 1 1 d . . . . .
O1S O 0.7083(2) 0.16019(17) 0.11764(18) 0.0666(7) Uani 1 1 d . . . . .
C1S C 0.7779(4) 0.2310(3) 0.1466(3) 0.0816(14) Uani 1 1 d . . . . .
H13 H 0.478(4) 0.262(3) 0.103(2) 0.071(12) Uiso 1 1 d . . . . .
H12 H 0.469(4) 0.330(3) 0.262(2) 0.070(12) Uiso 1 1 d . . . . .
H10 H 0.904(3) -0.322(2) 0.350(2) 0.048(9) Uiso 1 1 d . . . . .
H7 H 0.839(3) -0.168(2) 0.415(2) 0.048(9) Uiso 1 1 d . . . . .
H22 H 1.638(3) -0.197(2) 0.026(2) 0.052(10) Uiso 1 1 d . . . . .
H8 H 1.231(3) -0.047(2) 0.464(2) 0.054(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.252(2) . ?
Cd1 N4 2.252(2) 1_455 ?
Cd1 N1 2.255(2) . ?
Cd1 O5 2.268(2) 2_645 ?
Cd1 O6 2.287(2) 4_566 ?
C1 N1 1.313(3) . ?
C1 N2 1.343(3) . ?
N2 C2 1.368(4) . ?
N2 C4 1.459(3) . ?
N1 C3 1.375(4) . ?
Cd2 N8 2.295(2) 1_455 ?
Cd2 N5 2.302(2) . ?
Cd2 O3 2.3505(19) 4 ?
Cd2 O1 2.3600(19) . ?
Cd2 O1W 2.421(2) . ?
Cd2 O2 2.463(2) . ?
Cd2 O4 2.561(2) 4 ?
Cd2 C9 2.747(2) . ?
O1 C9 1.259(3) . ?
O2 C9 1.251(3) . ?
N5 C18 1.305(4) . ?
N5 C16 1.369(3) . ?
N6 C18 1.345(3) . ?
N6 C17 1.365(4) . ?
N6 C19 1.452(4) . ?
O8 C14 1.245(4) . ?
O7 C14 1.246(4) . ?
C9 C7 1.501(3) . ?
C7 C10 1.304(4) . ?
C10 C11 1.493(3) . ?
C14 C12 1.505(4) . ?
C12 C13 1.305(4) . ?
C13 C15 1.501(4) . ?
C16 C17 1.341(4) . ?
C3 C2 1.348(4) . ?
C19 N7 1.452(4) . ?
N3 C6 1.340(3) . ?
N3 C5 1.366(4) . ?
N3 C4 1.450(3) . ?
C15 O6 1.238(4) . ?
C15 O5 1.249(4) . ?
N4 C6 1.314(3) . ?
N4 C8 1.374(4) . ?
C5 C8 1.342(4) . ?
N7 C21 1.348(3) . ?
N7 C20 1.379(4) . ?
C21 N8 1.319(4) . ?
C20 C22 1.347(4) . ?
C22 N8 1.378(4) . ?
C11 O3 1.249(3) . ?
C11 O4 1.259(3) . ?
O1S C1S 1.428(5) . ?

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
O7 Cd1 N4 86.08(8) . 1_455 ?
O7 Cd1 N1 86.78(8) . . ?
N4 Cd1 N1 171.73(8) 1_455 . ?
O7 Cd1 O5 118.63(9) . 2_645 ?
N4 Cd1 O5 95.17(8) 1_455 2_645 ?
N1 Cd1 O5 91.92(8) . 2_645 ?
O7 Cd1 O6 116.85(11) . 4_566 ?
N4 Cd1 O6 92.03(9) 1_455 4_566 ?
N1 Cd1 O6 87.47(9) . 4_566 ?
O5 Cd1 O6 124.38(11) 2_645 4_566 ?
N1 C1 N2 110.9(2) . . ?
C1 N2 C2 107.5(2) . . ?
C1 N2 C4 125.4(2) . . ?
C2 N2 C4 126.8(2) . . ?
C1 N1 C3 105.9(2) . . ?
C1 N1 Cd1 124.00(17) . . ?
C3 N1 Cd1 129.69(19) . . ?
N8 Cd2 N5 166.76(9) 1_455 . ?
N8 Cd2 O3 86.65(8) 1_455 4 ?
N5 Cd2 O3 101.47(8) . 4 ?
N8 Cd2 O1 101.99(8) 1_455 . ?
N5 Cd2 O1 89.01(8) . . ?
O3 Cd2 O1 86.78(7) 4 . ?
N8 Cd2 O1W 86.35(8) 1_455 . ?
N5 Cd2 O1W 80.44(8) . . ?
O3 Cd2 O1W 131.88(7) 4 . ?
O1 Cd2 O1W 141.15(7) . . ?
N8 Cd2 O2 91.45(8) 1_455 . ?
N5 Cd2 O2 89.02(8) . . ?
O3 Cd2 O2 139.73(7) 4 . ?
O1 Cd2 O2 54.31(6) . . ?
O1W Cd2 O2 88.00(7) . . ?
N8 Cd2 O4 92.93(8) 1_455 4 ?
N5 Cd2 O4 83.88(8) . 4 ?
O3 Cd2 O4 53.14(7) 4 4 ?
O1 Cd2 O4 136.40(7) . 4 ?
O1W Cd2 O4 79.79(7) . 4 ?
O2 Cd2 O4 166.73(7) . 4 ?
N8 Cd2 C9 97.75(8) 1_455 . ?
N5 Cd2 C9 88.65(8) . . ?
O3 Cd2 C9 113.52(7) 4 . ?
O1 Cd2 C9 27.22(7) . . ?
O1W Cd2 C9 114.59(8) . . ?
O2 Cd2 C9 27.09(7) . . ?
O4 Cd2 C9 162.49(8) 4 . ?
C9 O1 Cd2 93.78(15) . . ?
C9 O2 Cd2 89.20(15) . . ?
C18 N5 C16 105.3(2) . . ?
C18 N5 Cd2 126.18(18) . . ?
C16 N5 Cd2 126.39(19) . . ?
C18 N6 C17 107.0(2) . . ?
C18 N6 C19 125.6(3) . . ?
C17 N6 C19 127.3(3) . . ?
C14 O7 Cd1 120.7(2) . . ?
O2 C9 O1 122.7(2) . . ?
O2 C9 C7 118.8(2) . . ?
O1 C9 C7 118.4(2) . . ?
O2 C9 Cd2 63.71(14) . . ?
O1 C9 Cd2 59.00(13) . . ?
C7 C9 Cd2 175.78(19) . . ?
C10 C7 C9 122.4(3) . . ?
C7 C10 C11 125.3(3) . . ?
O8 C14 O7 125.3(3) . . ?
O8 C14 C12 119.6(3) . . ?
O7 C14 C12 115.1(3) . . ?
N5 C18 N6 111.5(2) . . ?
C13 C12 C14 124.9(3) . . ?
C12 C13 C15 123.6(3) . . ?
C17 C16 N5 110.3(3) . . ?
C16 C17 N6 105.9(3) . . ?
C2 C3 N1 109.6(3) . . ?
N7 C19 N6 111.7(2) . . ?
C3 C2 N2 106.0(2) . . ?
C6 N3 C5 107.6(2) . . ?
C6 N3 C4 124.3(2) . . ?
C5 N3 C4 127.4(2) . . ?
O6 C15 O5 123.3(3) . . ?
O6 C15 C13 118.2(3) . . ?
O5 C15 C13 118.4(2) . . ?
N3 C4 N2 112.2(2) . . ?
C6 N4 C8 105.8(2) . . ?
C6 N4 Cd1 122.05(18) . 1_655 ?
C8 N4 Cd1 130.61(19) . 1_655 ?
N4 C6 N3 110.8(2) . . ?
C8 C5 N3 106.1(2) . . ?
C15 O5 Cd1 109.77(18) . 2_655 ?
C15 O6 Cd1 172.2(2) . 4_565 ?
C5 C8 N4 109.8(3) . . ?
C21 N7 C20 107.2(2) . . ?
C21 N7 C19 126.4(3) . . ?
C20 N7 C19 126.5(3) . . ?
N8 C21 N7 111.2(3) . . ?
C22 C20 N7 106.0(3) . . ?
C20 C22 N8 110.1(3) . . ?
C21 N8 C22 105.6(2) . . ?
C21 N8 Cd2 129.26(18) . 1_655 ?
C22 N8 Cd2 124.97(19) . 1_655 ?
O3 C11 O4 123.1(2) . . ?
O3 C11 C10 119.7(2) . . ?
O4 C11 C10 117.2(2) . . ?
C11 O3 Cd2 96.57(16) . 4_556 ?
C11 O4 Cd2 86.59(16) . 4_556 ?

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
N1 C1 N2 C2 0.0(3) . . . . ?
N1 C1 N2 C4 -175.3(2) . . . . ?
N2 C1 N1 C3 -0.1(3) . . . . ?
N2 C1 N1 Cd1 173.08(17) . . . . ?
Cd2 O2 C9 O1 -1.0(3) . . . . ?
Cd2 O2 C9 C7 176.2(2) . . . . ?
Cd2 O1 C9 O2 1.0(3) . . . . ?
Cd2 O1 C9 C7 -176.2(2) . . . . ?
O2 C9 C7 C10 -170.4(3) . . . . ?
O1 C9 C7 C10 6.9(4) . . . . ?
C9 C7 C10 C11 176.4(2) . . . . ?
Cd1 O7 C14 O8 15.8(4) . . . . ?
Cd1 O7 C14 C12 -163.00(19) . . . . ?
C16 N5 C18 N6 0.4(3) . . . . ?
Cd2 N5 C18 N6 164.70(19) . . . . ?
C17 N6 C18 N5 -0.4(4) . . . . ?
C19 N6 C18 N5 -176.4(3) . . . . ?
O8 C14 C12 C13 20.6(5) . . . . ?
O7 C14 C12 C13 -160.6(3) . . . . ?
C14 C12 C13 C15 -175.7(3) . . . . ?
C18 N5 C16 C17 -0.2(4) . . . . ?
Cd2 N5 C16 C17 -164.5(2) . . . . ?
N5 C16 C17 N6 0.0(4) . . . . ?
C18 N6 C17 C16 0.3(4) . . . . ?
C19 N6 C17 C16 176.2(3) . . . . ?
C1 N1 C3 C2 0.1(4) . . . . ?
Cd1 N1 C3 C2 -172.5(2) . . . . ?
C18 N6 C19 N7 -111.1(3) . . . . ?
C17 N6 C19 N7 73.7(4) . . . . ?
N1 C3 C2 N2 -0.2(4) . . . . ?
C1 N2 C2 C3 0.1(4) . . . . ?
C4 N2 C2 C3 175.3(3) . . . . ?
C12 C13 C15 O6 178.0(3) . . . . ?
C12 C13 C15 O5 2.1(4) . . . . ?
C6 N3 C4 N2 -124.8(3) . . . . ?
C5 N3 C4 N2 65.9(4) . . . . ?
C1 N2 C4 N3 -112.2(3) . . . . ?
C2 N2 C4 N3 73.5(4) . . . . ?
C8 N4 C6 N3 -0.2(3) . . . . ?
Cd1 N4 C6 N3 166.87(18) 1_655 . . . ?
C5 N3 C6 N4 0.0(3) . . . . ?
C4 N3 C6 N4 -171.1(3) . . . . ?
C6 N3 C5 C8 0.2(3) . . . . ?
C4 N3 C5 C8 171.0(3) . . . . ?
O6 C15 O5 Cd1 -4.5(4) . . . 2_655 ?
C13 C15 O5 Cd1 171.19(19) . . . 2_655 ?
N3 C5 C8 N4 -0.3(4) . . . . ?
C6 N4 C8 C5 0.3(4) . . . . ?
Cd1 N4 C8 C5 -165.2(2) 1_655 . . . ?
N6 C19 N7 C21 -116.2(3) . . . . ?
N6 C19 N7 C20 65.3(4) . . . . ?
C20 N7 C21 N8 0.8(3) . . . . ?
C19 N7 C21 N8 -177.9(3) . . . . ?
C21 N7 C20 C22 0.3(3) . . . . ?
C19 N7 C20 C22 179.0(3) . . . . ?
N7 C20 C22 N8 -1.2(4) . . . . ?
N7 C21 N8 C22 -1.5(3) . . . . ?
N7 C21 N8 Cd2 173.48(18) . . . 1_655 ?
C20 C22 N8 C21 1.7(4) . . . . ?
C20 C22 N8 Cd2 -173.6(2) . . . 1_655 ?
C7 C10 C11 O3 1.7(4) . . . . ?
C7 C10 C11 O4 -179.4(3) . . . . ?
O4 C11 O3 Cd2 -8.4(3) . . . 4_556 ?
C10 C11 O3 Cd2 170.4(2) . . . 4_556 ?
O3 C11 O4 Cd2 7.7(3) . . . 4_556 ?
C10 C11 O4 Cd2 -171.2(2) . . . 4_556 ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_DG3
_database_code_depnum_ccdc_archive 'CCDC 2208737'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_DG3                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
_vrf_PLAT315_DG3                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1S
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
# end validation reply form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 N8 O10 Zn2'
_chemical_formula_weight         697.19

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'
Zn Zn 0.2839 1.4301 '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                   8.7683(7)
_cell_length_b                   12.2482(9)
_cell_length_c                   14.4310(9)
_cell_angle_alpha                87.618(2)
_cell_angle_beta                 72.671(2)
_cell_angle_gamma                77.004(3)
_cell_volume                     1441.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14385
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6504
_reflns_number_gt                5100
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1946P)²] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6504
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2400
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Zn1 Zn 1.12504(6) 0.30439(4) 0.01891(3) 0.0192(2) Uani 1 1 d . . . . .
Zn2 Zn 0.32119(6) 0.70515(4) 0.45767(4) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.5026(4) 0.5920(3) 0.3795(3) 0.0291(8) Uani 1 1 d . . . . .
O8 O 1.2653(4) 0.3999(3) 0.0424(2) 0.0225(7) Uani 1 1 d . . . . .
O7 O 1.4617(4) 0.2895(3) -0.0720(3) 0.0271(8) Uani 1 1 d . . . . .
O4 O 0.3516(4) 0.4806(3) 0.3481(3) 0.0271(8) Uani 1 1 d . . . . .
O2 O 0.8001(4) 0.2447(3) 0.0694(3) 0.0338(9) Uani 1 1 d . . . . .
O6 O 0.2046(4) 0.9059(3) 0.5518(3) 0.0371(9) Uani 1 1 d . . . . .
O1 O 0.9095(4) 0.3836(3) 0.0997(2) 0.0273(8) Uani 1 1 d . . . . .
O5 O 0.4557(4) 0.8071(3) 0.4779(3) 0.0249(8) Uani 1 1 d . . . . .
N5 N 0.1672(4) 0.6472(3) 0.5685(3) 0.0230(9) Uani 1 1 d . . . . .
N8 N 0.1240(4) 0.3092(3) 0.8809(3) 0.0197(8) Uani 1 1 d . . . . .
N4 N 1.2019(4) -0.2168(3) 0.3649(3) 0.0222(8) Uani 1 1 d . . . . .
N7 N 0.0616(4) 0.3644(3) 0.7477(3) 0.0208(8) Uani 1 1 d . . . . .
N6 N 0.0278(5) 0.5300(4) 0.6532(3) 0.0228(9) Uani 1 1 d . . . . .
N1 N 1.1933(5) 0.1509(4) 0.0664(3) 0.0260(9) Uani 1 1 d . . . . .
N3 N 1.1428(5) -0.1546(3) 0.2320(3) 0.0244(9) Uani 1 1 d . . . . .
O1W O 0.7344(6) 0.7079(4) 0.5388(3) 0.0506(12) Uani 1 1 d . . . . .
N2 N 1.2089(5) -0.0257(4) 0.1056(3) 0.0295(10) Uani 1 1 d . . . . .
C4 C 0.4819(5) 0.5124(4) 0.3323(3) 0.0216(10) Uani 1 1 d . . . . .
C13 C 0.0190(5) 0.3776(4) 0.8450(3) 0.0191(9) Uani 1 1 d . . . . .
H13 H -0.072755 0.428456 0.881822 0.023 Uiso 1 1 calc R U . . .
C16 C 1.1174(5) 0.0683(4) 0.0802(3) 0.0230(10) Uani 1 1 d . . . . .
H16 H 1.013792 0.073657 0.073487 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1630(7) -0.1319(4) 0.1301(4) 0.0303(11) Uani 1 1 d . . . . .
H19A H 1.246919 -0.191393 0.090563 0.036 Uiso 1 1 calc R U . . .
H19B H 1.061147 -0.130527 0.115915 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0355(6) 0.6324(4) 0.7026(3) 0.0258(10) Uani 1 1 d . . . . .
H10 H -0.120780 0.648561 0.760104 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6322(5) 0.4602(4) 0.2525(3) 0.0217(10) Uani 1 1 d . . . . .
C2 C 0.6387(5) 0.3802(4) 0.1931(3) 0.0239(10) Uani 1 1 d . . . . .
C1 C 0.7927(5) 0.3317(4) 0.1148(3) 0.0248(11) Uani 1 1 d . . . . .
C22 C 1.2519(5) -0.2243(4) 0.2693(3) 0.0222(10) Uani 1 1 d . . . . .
H22 H 1.348566 -0.270905 0.232610 0.027 Uiso 1 1 calc R U . . .
C21 C 1.0548(6) -0.1367(4) 0.3897(4) 0.0276(11) Uani 1 1 d . . . . .
H21 H 0.991694 -0.113786 0.452809 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0516(6) 0.7046(4) 0.6502(3) 0.0258(11) Uani 1 1 d . . . . .
H9 H 0.036737 0.779820 0.666087 0.031 Uiso 1 1 calc R U . . .
O1S O 0.7025(7) 0.0549(5) 0.1451(4) 0.0720(17) Uani 1 1 d . . . . .
C14 C 0.2033(6) 0.2825(4) 0.7200(4) 0.0262(11) Uani 1 1 d . . . . .
H14 H 0.262096 0.256282 0.657062 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2403(6) 0.2477(4) 0.8021(4) 0.0271(11) Uani 1 1 d . . . . .
H15 H 0.329413 0.191500 0.805578 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1489(5) 0.5441(4) 0.5735(3) 0.0234(10) Uani 1 1 d . . . . .
H11 H 0.211326 0.487522 0.527993 0.028 Uiso 1 1 calc R U . . .
C6 C 1.5201(5) 0.4524(4) -0.0253(4) 0.0268(11) Uani 1 1 d . . . . .
C12 C -0.0240(6) 0.4269(5) 0.6829(4) 0.0297(11) Uani 1 1 d . . . . .
H12A H -0.004094 0.380592 0.625740 0.036 Uiso 1 1 calc R U . . .
H12B H -0.140950 0.443908 0.715534 0.036 Uiso 1 1 calc R U . . .
C5 C 1.4099(5) 0.3749(4) -0.0178(3) 0.0225(10) Uani 1 1 d . . . . .
C20 C 1.0177(6) -0.0974(4) 0.3090(4) 0.0270(11) Uani 1 1 d . . . . .
H20 H 0.926776 -0.042979 0.305422 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3545(6) 0.8992(4) 0.5180(4) 0.0271(11) Uani 1 1 d . . . . .
C17 C 1.3404(7) 0.1086(6) 0.0865(6) 0.0515(19) Uani 1 1 d . . . . .
H17 H 1.419939 0.148883 0.083205 0.062 Uiso 1 1 calc R U . . .
C18 C 1.3509(7) 0.0015(6) 0.1114(6) 0.058(2) Uani 1 1 d . . . . .
H18 H 1.436322 -0.045422 0.129122 0.069 Uiso 1 1 calc R U . . .
C1S C 0.624(2) 0.0766(11) 0.2408(8) 0.121(5) Uani 1 1 d . . . . .
C23 C 0.4234(6) 0.9978(4) 0.5206(4) 0.0318(12) Uani 1 1 d . . . . .
H3 H 0.711(7) 0.500(5) 0.254(4) 0.027(15) Uiso 1 1 d . . . . .
H2 H 0.551(7) 0.343(5) 0.196(4) 0.020(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.957(3) . ?
Zn1 O8 1.981(3) . ?
Zn1 N8 1.993(4) 1_654 ?
Zn1 N1 1.998(4) . ?
Zn2 O3 1.947(3) . ?
Zn2 O5 1.983(4) . ?
Zn2 N5 1.984(4) . ?
Zn2 N4 2.020(4) 1_465 ?
O3 C4 1.287(6) . ?
O8 C5 1.284(5) . ?
O7 C5 1.247(5) . ?
O4 C4 1.244(6) . ?
O2 C1 1.253(6) . ?
O6 C7 1.243(6) . ?
O1 C1 1.284(6) . ?
O5 C7 1.301(5) . ?
N5 C11 1.304(7) . ?
N5 C9 1.396(5) . ?
N8 C13 1.311(6) . ?
N8 C15 1.391(5) . ?
N4 C22 1.317(6) . ?
N4 C21 1.393(5) . ?
N7 C13 1.347(6) . ?
N7 C14 1.374(6) . ?
N7 C12 1.458(6) . ?
N6 C11 1.348(6) . ?
N6 C10 1.384(6) . ?
N6 C12 1.443(7) . ?
N1 C16 1.309(7) . ?
N1 C17 1.388(6) . ?
N3 C22 1.355(6) . ?
N3 C20 1.386(6) . ?
N3 C19 1.452(6) . ?
N2 C16 1.352(6) . ?
N2 C18 1.386(7) . ?
N2 C19 1.446(7) . ?
C4 C3 1.500(6) . ?
C10 C9 1.356(7) . ?
C3 C2 1.309(7) . ?
C2 C1 1.496(6) . ?
C21 C20 1.343(7) . ?
O1S C1S 1.355(12) . ?
C14 C15 1.347(7) . ?
C6 C6 1.323(9) 2_865 ?
C6 C5 1.479(7) . ?
C7 C23 1.474(8) . ?
C17 C18 1.336(9) . ?
C23 C23 1.309(10) 2_676 ?

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 Zn1 O8 100.64(14) . . ?
O1 Zn1 N8 108.45(14) . 1_654 ?
O8 Zn1 N8 111.24(15) . 1_654 ?
O1 Zn1 N1 112.05(16) . . ?
O8 Zn1 N1 108.78(16) . . ?
N8 Zn1 N1 114.79(16) 1_654 . ?
O3 Zn2 O5 96.50(14) . . ?
O3 Zn2 N5 115.25(16) . . ?
O5 Zn2 N5 121.60(16) . . ?
O3 Zn2 N4 105.62(15) . 1_465 ?
O5 Zn2 N4 105.79(16) . 1_465 ?
N5 Zn2 N4 110.28(16) . 1_465 ?
C4 O3 Zn2 122.9(3) . . ?
C5 O8 Zn1 111.2(3) . . ?
C1 O1 Zn1 116.5(3) . . ?
C7 O5 Zn2 106.9(3) . . ?
C11 N5 C9 106.4(4) . . ?
C11 N5 Zn2 124.0(3) . . ?
C9 N5 Zn2 129.4(4) . . ?
C13 N8 C15 106.0(4) . . ?
C13 N8 Zn1 126.4(3) . 1_456 ?
C15 N8 Zn1 127.4(3) . 1_456 ?
C22 N4 C21 106.1(4) . . ?
C22 N4 Zn2 127.6(3) . 1_645 ?
C21 N4 Zn2 126.2(3) . 1_645 ?
C13 N7 C14 107.5(4) . . ?
C13 N7 C12 126.6(4) . . ?
C14 N7 C12 125.9(4) . . ?
C11 N6 C10 107.3(4) . . ?
C11 N6 C12 126.5(4) . . ?
C10 N6 C12 126.2(4) . . ?
C16 N1 C17 105.6(4) . . ?
C16 N1 Zn1 128.8(3) . . ?
C17 N1 Zn1 125.4(4) . . ?
C22 N3 C20 107.7(4) . . ?
C22 N3 C19 126.4(4) . . ?
C20 N3 C19 125.4(4) . . ?
C16 N2 C18 106.7(5) . . ?
C16 N2 C19 127.1(4) . . ?
C18 N2 C19 126.0(5) . . ?
O4 C4 O3 125.1(4) . . ?
O4 C4 C3 121.6(4) . . ?
O3 C4 C3 113.4(4) . . ?
N8 C13 N7 111.0(4) . . ?
N1 C16 N2 111.4(4) . . ?
N2 C19 N3 111.0(4) . . ?
C9 C10 N6 106.2(4) . . ?
C2 C3 C4 124.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 119.0(5) . . ?
O1 C1 C2 116.3(4) . . ?
N4 C22 N3 110.5(4) . . ?
C20 C21 N4 109.8(4) . . ?
C10 C9 N5 108.7(4) . . ?
C15 C14 N7 106.4(4) . . ?
C14 C15 N8 109.1(4) . . ?
N5 C11 N6 111.4(4) . . ?
C6 C6 C5 124.6(5) 2_865 . ?
N6 C12 N7 112.3(4) . . ?
O7 C5 O8 123.4(5) . . ?
O7 C5 C6 118.0(4) . . ?
O8 C5 C6 118.6(4) . . ?
C21 C20 N3 105.9(4) . . ?
O6 C7 O5 122.2(5) . . ?
O6 C7 C23 120.3(4) . . ?
O5 C7 C23 117.5(4) . . ?
C18 C17 N1 110.0(5) . . ?
C17 C18 N2 106.2(5) . . ?
C23 C23 C7 124.9(6) 2_676 . ?

_refine_diff_density_max         1.998
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.251


####################################################################### 
# 
# 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_DG6
_database_code_depnum_ccdc_archive 'CCDC 2208740'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_DG6                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1S
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
# end validation reply form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cd2 N8 O10'
_chemical_formula_weight         793.27

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8053(12)
_cell_length_b                   15.8625(17)
_cell_length_c                   16.4783(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.987(3)
_cell_angle_gamma                90
_cell_volume                     2823.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89746
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6488
_reflns_number_gt                5413
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+11.0238P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6488
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Cd2 Cd 0.37330(3) 0.38390(2) 0.63169(2) 0.02611(9) Uani 1 1 d . . . . .
Cd1 Cd -0.02434(3) 0.57674(2) 0.90142(2) 0.02661(9) Uani 1 1 d . . . . .
O8 O 0.3700(3) 0.2748(2) 0.53493(18) 0.0391(7) Uani 1 1 d . . . . .
O5 O 0.3425(3) 0.0945(2) 0.2781(2) 0.0410(8) Uani 1 1 d . . . . .
O4 O -0.0147(3) 0.9538(2) 0.6635(2) 0.0476(9) Uani 1 1 d . . . . .
O1 O 0.0149(4) 0.6407(2) 0.7148(3) 0.0651(12) Uani 1 1 d . . . . .
N1 N 0.1760(3) 0.6161(2) 0.8966(2) 0.0335(8) Uani 1 1 d . . . . .
N2 N 0.3667(3) 0.6193(2) 0.8549(2) 0.0331(8) Uani 1 1 d . . . . .
N3 N 0.5783(3) 0.5694(2) 0.8604(2) 0.0330(8) Uani 1 1 d . . . . .
N4 N 0.7690(3) 0.5578(2) 0.9051(2) 0.0351(8) Uani 1 1 d . . . . .
O2 O -0.0674(3) 0.6921(2) 0.8263(2) 0.0536(10) Uani 1 1 d . . . . .
N7 N 0.9754(3) 0.4487(3) 0.5938(3) 0.0390(9) Uani 1 1 d . . . . .
N6 N 0.7674(3) 0.4580(3) 0.6417(2) 0.0373(8) Uani 1 1 d . . . . .
N5 N 0.5830(3) 0.4019(2) 0.6534(2) 0.0339(8) Uani 1 1 d . . . . .
N8 N 1.1654(3) 0.3989(2) 0.6044(2) 0.0335(8) Uani 1 1 d . . . . .
O6 O 0.3763(3) 0.2229(2) 0.23176(18) 0.0399(7) Uani 1 1 d . . . . .
O7 O 0.4285(4) 0.3955(2) 0.4815(2) 0.0472(9) Uani 1 1 d . . . . .
O1W O 0.3857(3) 0.5354(2) 0.6175(2) 0.0451(8) Uani 1 1 d . . . . .
C22 C -0.0183(4) 0.8946(3) 0.6137(3) 0.0387(11) Uani 1 1 d . . . . .
C21 C -0.0243(4) 0.8061(3) 0.6451(3) 0.0376(10) Uani 1 1 d . . . . .
C20 C -0.0293(5) 0.7873(3) 0.7222(3) 0.0370(10) Uani 1 1 d . . . . .
C6 C 0.6913(4) 0.6034(3) 0.8608(3) 0.0343(9) Uani 1 1 d . . . . .
H6 H 0.712378 0.652520 0.833598 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3963(4) 0.3192(3) 0.4751(2) 0.0322(9) Uani 1 1 d . . . . .
C17 C 0.3565(4) 0.2058(3) 0.3740(3) 0.0337(9) Uani 1 1 d . . . . .
C18 C 0.3570(4) 0.1722(3) 0.2892(3) 0.0306(9) Uani 1 1 d . . . . .
C14 C 1.0876(4) 0.4568(3) 0.6304(3) 0.0353(9) Uani 1 1 d . . . . .
H14 H 1.107508 0.497795 0.668828 0.042 Uiso 1 1 calc R U . . .
C1S C 0.2067(4) 0.6590(3) 0.6165(3) 0.0411(11) Uani 1 1 d . . . . .
O3 O -0.0111(5) 0.9052(4) 0.5390(3) 0.0831(16) Uani 1 1 d . . . . .
C3 C 0.2600(4) 0.5768(3) 0.8527(3) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.246549 0.526800 0.824464 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3873(4) 0.2830(3) 0.3915(3) 0.0333(9) Uani 1 1 d . . . . .
C10 C 0.6598(4) 0.4387(3) 0.6043(3) 0.0361(10) Uani 1 1 d . . . . .
H10 H 0.642028 0.450099 0.549959 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5830(4) 0.4976(3) 0.9065(3) 0.0424(11) Uani 1 1 d . . . . .
H5 H 0.518425 0.460465 0.916438 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7009(4) 0.4918(3) 0.9345(3) 0.0423(11) Uani 1 1 d . . . . .
H7 H 0.731332 0.449602 0.968573 0.051 Uiso 1 1 calc R U . . .
C13 C 1.0977(4) 0.3501(3) 0.5506(3) 0.0404(10) Uani 1 1 d . . . . .
H13 H 1.127827 0.303038 0.523609 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9820(5) 0.3802(3) 0.5426(3) 0.0447(12) Uani 1 1 d . . . . .
H12 H 0.919001 0.359116 0.509189 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0264(4) 0.6992(3) 0.7561(3) 0.0415(11) Uani 1 1 d . . . . .
C4 C 0.4766(4) 0.5972(4) 0.8087(3) 0.0413(11) Uani 1 1 d . . . . .
H4A H 0.455414 0.552728 0.770556 0.050 Uiso 1 1 calc R U . . .
H4B H 0.502587 0.645946 0.777813 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3515(5) 0.6893(3) 0.9022(4) 0.0497(13) Uani 1 1 d . . . . .
H2 H 0.410317 0.730337 0.914608 0.060 Uiso 1 1 calc R U . . .
C1 C 0.2337(5) 0.6862(3) 0.9271(4) 0.0473(12) Uani 1 1 d . . . . .
H1 H 0.196803 0.726073 0.960279 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8694(4) 0.5029(3) 0.6056(4) 0.0489(13) Uani 1 1 d . . . . .
H11A H 0.842595 0.525882 0.553640 0.059 Uiso 1 1 calc R U . . .
H11B H 0.893309 0.549630 0.640438 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6450(5) 0.3974(4) 0.7265(3) 0.0460(12) Uani 1 1 d . . . . .
H8 H 0.613420 0.374061 0.773570 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7582(5) 0.4318(4) 0.7202(3) 0.0479(13) Uani 1 1 d . . . . .
H9 H 0.818141 0.436729 0.761055 0.057 Uiso 1 1 calc R U . . .
O1S O 0.2731(8) 0.7247(7) 0.6445(6) 0.182(4) Uani 1 1 d . . . . .
H16 H 0.402(5) 0.316(3) 0.354(3) 0.036(13) Uiso 1 1 d . . . . .
H21 H -0.030(6) 0.758(4) 0.607(4) 0.07(2) Uiso 1 1 d . . . . .
H17 H 0.337(5) 0.170(4) 0.408(3) 0.050(16) Uiso 1 1 d . . . . .
H20 H -0.034(6) 0.832(4) 0.762(4) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 N8 2.296(4) 1_455 ?
Cd2 N5 2.305(4) . ?
Cd2 O8 2.353(3) . ?
Cd2 O6 2.364(3) 4_566 ?
Cd2 O1W 2.418(3) . ?
Cd2 O5 2.465(3) 4_566 ?
Cd2 O7 2.562(4) . ?
Cd2 C18 2.753(4) 4_566 ?
Cd1 O2 2.253(3) . ?
Cd1 N4 2.255(4) 1_455 ?
Cd1 N1 2.256(4) . ?
Cd1 O4 2.267(3) 2_546 ?
Cd1 O3 2.287(4) 4_576 ?
O8 C15 1.248(5) . ?
O5 C18 1.255(5) . ?
O4 C22 1.248(6) . ?
O1 C19 1.239(6) . ?
N1 C3 1.327(6) . ?
N1 C1 1.366(6) . ?
N2 C3 1.336(5) . ?
N2 C2 1.368(6) . ?
N2 C4 1.463(6) . ?
N3 C6 1.334(5) . ?
N3 C5 1.370(6) . ?
N3 C4 1.448(6) . ?
N4 C6 1.319(5) . ?
N4 C7 1.372(6) . ?
O2 C19 1.252(6) . ?
N7 C14 1.351(6) . ?
N7 C12 1.379(7) . ?
N7 C11 1.448(6) . ?
N6 C10 1.342(6) . ?
N6 C9 1.363(6) . ?
N6 C11 1.449(6) . ?
N5 C10 1.307(6) . ?
N5 C8 1.369(6) . ?
N8 C14 1.322(6) . ?
N8 C13 1.378(6) . ?
O6 C18 1.262(5) . ?
O7 C15 1.264(6) . ?
C22 O3 1.245(6) . ?
C22 C21 1.499(6) . ?
C21 C20 1.306(7) . ?
C20 C19 1.505(6) . ?
C15 C16 1.494(6) . ?
C17 C16 1.300(6) . ?
C17 C18 1.495(6) . ?
C1S O1S 1.343(12) . ?
C5 C7 1.351(7) . ?
C13 C12 1.343(7) . ?
C2 C1 1.345(7) . ?
C8 C9 1.345(7) . ?

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
N8 Cd2 N5 166.74(14) 1_455 . ?
N8 Cd2 O8 86.56(13) 1_455 . ?
N5 Cd2 O8 101.53(13) . . ?
N8 Cd2 O6 102.26(13) 1_455 4_566 ?
N5 Cd2 O6 88.78(13) . 4_566 ?
O8 Cd2 O6 86.89(11) . 4_566 ?
N8 Cd2 O1W 86.22(13) 1_455 . ?
N5 Cd2 O1W 80.55(13) . . ?
O8 Cd2 O1W 131.70(12) . . ?
O6 Cd2 O1W 141.22(12) 4_566 . ?
N8 Cd2 O5 91.68(13) 1_455 4_566 ?
N5 Cd2 O5 88.83(13) . 4_566 ?
O8 Cd2 O5 139.87(11) . 4_566 ?
O6 Cd2 O5 54.34(10) 4_566 4_566 ?
O1W Cd2 O5 88.04(11) . 4_566 ?
N8 Cd2 O7 92.67(13) 1_455 . ?
N5 Cd2 O7 84.07(13) . . ?
O8 Cd2 O7 53.09(11) . . ?
O6 Cd2 O7 136.45(11) 4_566 . ?
O1W Cd2 O7 79.66(12) . . ?
O5 Cd2 O7 166.65(11) 4_566 . ?
N8 Cd2 C18 98.04(13) 1_455 4_566 ?
N5 Cd2 C18 88.41(13) . 4_566 ?
O8 Cd2 C18 113.63(12) . 4_566 ?
O6 Cd2 C18 27.22(12) 4_566 4_566 ?
O1W Cd2 C18 114.67(13) . 4_566 ?
O5 Cd2 C18 27.12(11) 4_566 4_566 ?
O7 Cd2 C18 162.53(12) . 4_566 ?
O2 Cd1 N4 85.88(13) . 1_455 ?
O2 Cd1 N1 86.83(13) . . ?
N4 Cd1 N1 171.56(13) 1_455 . ?
O2 Cd1 O4 118.54(15) . 2_546 ?
N4 Cd1 O4 95.19(14) 1_455 2_546 ?
N1 Cd1 O4 92.02(13) . 2_546 ?
O2 Cd1 O3 116.82(19) . 4_576 ?
N4 Cd1 O3 92.00(16) 1_455 4_576 ?
N1 Cd1 O3 87.50(16) . 4_576 ?
O4 Cd1 O3 124.52(18) 2_546 4_576 ?
C15 O8 Cd2 96.9(3) . . ?
C18 O5 Cd2 89.3(3) . 4_565 ?
C22 O4 Cd1 109.9(3) . 2_556 ?
C3 N1 C1 105.7(4) . . ?
C3 N1 Cd1 123.7(3) . . ?
C1 N1 Cd1 130.2(3) . . ?
C3 N2 C2 108.2(4) . . ?
C3 N2 C4 124.9(4) . . ?
C2 N2 C4 126.7(4) . . ?
C6 N3 C5 107.9(4) . . ?
C6 N3 C4 124.5(4) . . ?
C5 N3 C4 126.9(4) . . ?
C6 N4 C7 105.9(4) . . ?
C6 N4 Cd1 122.2(3) . 1_655 ?
C7 N4 Cd1 130.4(3) . 1_655 ?
C19 O2 Cd1 120.5(3) . . ?
C14 N7 C12 107.1(4) . . ?
C14 N7 C11 126.1(4) . . ?
C12 N7 C11 126.8(4) . . ?
C10 N6 C9 106.9(4) . . ?
C10 N6 C11 125.6(4) . . ?
C9 N6 C11 127.4(4) . . ?
C10 N5 C8 105.2(4) . . ?
C10 N5 Cd2 126.3(3) . . ?
C8 N5 Cd2 126.5(3) . . ?
C14 N8 C13 105.4(4) . . ?
C14 N8 Cd2 129.3(3) . 1_655 ?
C13 N8 Cd2 125.1(3) . 1_655 ?
C18 O6 Cd2 93.8(3) . 4_565 ?
C15 O7 Cd2 86.7(3) . . ?
O3 C22 O4 123.2(5) . . ?
O3 C22 C21 118.1(5) . . ?
O4 C22 C21 118.6(4) . . ?
C20 C21 C22 123.6(4) . . ?
C21 C20 C19 124.9(5) . . ?
N4 C6 N3 110.8(4) . . ?
O8 C15 O7 122.7(4) . . ?
O8 C15 C16 120.0(4) . . ?
O7 C15 C16 117.3(4) . . ?
C16 C17 C18 122.6(4) . . ?
O5 C18 O6 122.5(4) . . ?
O5 C18 C17 119.0(4) . . ?
O6 C18 C17 118.5(4) . . ?
O5 C18 Cd2 63.6(2) . 4_565 ?
O6 C18 Cd2 58.9(2) . 4_565 ?
C17 C18 Cd2 176.0(3) . 4_565 ?
N8 C14 N7 111.1(4) . . ?
C22 O3 Cd1 172.8(4) . 4_575 ?
N1 C3 N2 110.3(4) . . ?
C17 C16 C15 125.4(4) . . ?
N5 C10 N6 111.8(4) . . ?
C7 C5 N3 105.8(4) . . ?
C5 C7 N4 109.6(4) . . ?
C12 C13 N8 110.3(4) . . ?
C13 C12 N7 106.1(4) . . ?
O1 C19 O2 125.3(5) . . ?
O1 C19 C20 119.8(5) . . ?
O2 C19 C20 114.9(4) . . ?
N3 C4 N2 112.5(4) . . ?
C1 C2 N2 105.5(4) . . ?
C2 C1 N1 110.2(4) . . ?
N7 C11 N6 111.9(4) . . ?
C9 C8 N5 110.0(4) . . ?
C8 C9 N6 106.1(4) . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.125





####################################################################### 
# 
# 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_DG5
_database_code_depnum_ccdc_archive 'CCDC 2208739'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_DG5                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W
RESPONSE: Due to disorderness, hydrogen can not be placed here.
However, it represents the best possible structure.
;
_vrf_PLAT430_DG5                 
;
PROBLEM: Short Inter D...A Contact O1W ..O3 . 2.72 Ang.
RESPONSE: Due to hydrogen bonding between these two oxygen atom,
they are in close contact but, due to disorderness 
hydrogen can not be placed here.
However, it represents the best possible structure.
;
# end validation reply form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cd N8 O8'
_chemical_formula_weight         589.83

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           1
_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'

_cell_length_a                   8.4948(8)
_cell_length_b                   8.8675(8)
_cell_length_c                   9.1411(9)
_cell_angle_alpha                62.811(2)
_cell_angle_beta                 72.947(2)
_cell_angle_gamma                87.063(2)
_cell_volume                     582.78(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             297
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20860
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.587
_diffrn_reflns_theta_max         28.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             5717
_reflns_number_gt                5711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.922

_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.1026P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5717
_refine_ls_number_parameters     337
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.004

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 0.35722(10) -0.10848(11) 0.72938(11) 0.02520(5) Uani 1 1 d . . . . .
N1 N 0.2806(6) -0.3972(6) 0.8410(7) 0.0219(10) Uani 1 1 d . . . . .
C2 C 0.1543(7) -0.4704(10) 0.8192(9) 0.0289(13) Uani 1 1 d . . . . .
H2 H 0.078203 -0.411737 0.763447 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3662(8) -0.5236(7) 0.9206(9) 0.0256(14) Uani 1 1 d . . . . .
H1 H 0.459061 -0.509063 0.948793 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3002(7) -0.6722(8) 0.9536(8) 0.0269(11) Uani 1 1 d . . . . .
C3 C 0.1601(8) -0.6351(10) 0.8897(9) 0.0292(15) Uani 1 1 d . . . . .
H3 H 0.086534 -0.714314 0.897258 0.035 Uiso 1 1 calc R U . . .
N3 N 0.2788(7) -0.9249(8) 1.2261(7) 0.0266(11) Uani 1 1 d . . . . .
C4 C 0.3473(8) -0.8373(9) 1.0295(8) 0.0292(13) Uani 1 1 d . . . . .
H4A H 0.467061 -0.832192 0.996177 0.035 Uiso 1 1 calc R U . . .
H4B H 0.308361 -0.904827 0.986045 0.035 Uiso 1 1 calc R U . . .
N4 N 0.2624(7) -1.0302(8) 1.4953(8) 0.0289(13) Uani 1 1 d . . . . .
C5 C 0.3549(8) -0.9534(10) 1.3428(10) 0.0297(15) Uani 1 1 d . . . . .
H5 H 0.466209 -0.919685 1.314088 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1035(7) -1.0561(10) 1.4803(9) 0.0330(15) Uani 1 1 d . . . . .
H7 H 0.009103 -1.111802 1.572944 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1107(7) -0.9884(9) 1.3133(8) 0.0290(12) Uani 1 1 d . . . . .
H6 H 0.025948 -0.984408 1.266602 0.035 Uiso 1 1 calc R U . . .
N5 N 0.4590(8) -0.1890(8) 0.9628(7) 0.0300(13) Uani 1 1 d . . . . .
C9 C 0.3541(8) -0.2696(10) 1.1288(9) 0.0264(13) Uani 1 1 d . . . . .
H9 H 0.242240 -0.302527 1.159313 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6043(8) -0.1648(10) 0.9737(7) 0.0352(16) Uani 1 1 d . . . . .
H8 H 0.700399 -0.116819 0.881120 0.042 Uiso 1 1 calc R U . . .
N6 N 0.4391(7) -0.2938(8) 1.2412(8) 0.0235(11) Uani 1 1 d . . . . .
N7 N 0.4249(6) -0.5422(6) 1.5055(7) 0.0200(9) Uani 1 1 d . . . . .
C11 C 0.3598(9) -0.3735(8) 1.4173(9) 0.0297(14) Uani 1 1 d . . . . .
H11A H 0.241933 -0.391490 1.438021 0.036 Uiso 1 1 calc R U . . .
H11B H 0.376139 -0.300628 1.465746 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5925(9) -0.2217(12) 1.1446(11) 0.0436(19) Uani 1 1 d . . . . .
H10 H 0.677295 -0.211664 1.185846 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5527(8) -0.5742(8) 1.5658(8) 0.0261(13) Uani 1 1 d . . . . .
H12 H 0.624490 -0.497165 1.564007 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3484(8) -0.6916(9) 1.5406(10) 0.0300(15) Uani 1 1 d . . . . .
H13 H 0.254858 -0.699592 1.510433 0.036 Uiso 1 1 calc R U . . .
N8 N 0.4221(7) -0.8210(9) 1.6213(9) 0.0336(14) Uani 1 1 d . . . . .
C14 C 0.5551(8) -0.7514(8) 1.6333(8) 0.0259(12) Uani 1 1 d . . . . .
H14 H 0.635602 -0.812848 1.679599 0.031 Uiso 1 1 calc R U . . .
O4 O 0.7334(7) -0.6689(9) 0.9893(8) 0.0396(13) Uani 1 1 d . . . . .
O3 O 0.7581(8) -0.8794(9) 1.2326(9) 0.0387(13) Uani 1 1 d . . . . .
C15 C 0.7683(7) -0.7299(10) 1.1317(8) 0.0249(12) Uani 1 1 d . . . . .
C16 C 0.8284(8) -0.5952(10) 1.1671(9) 0.0338(16) Uani 1 1 d . . . . .
C18 C 0.9493(8) -0.5023(11) 1.3338(10) 0.0315(14) Uani 1 1 d . . . . .
C17 C 0.8871(8) -0.6321(9) 1.2978(8) 0.0288(14) Uani 1 1 d . . . . .
O2 O 0.9910(7) -0.5497(9) 1.4672(9) 0.0409(14) Uani 1 1 d . . . . .
O1 O 0.9553(9) -0.3439(9) 1.2275(9) 0.0434(15) Uani 1 1 d . . . . .
O3W O 0.8188(7) -0.3835(8) 0.6676(9) 0.0395(14) Uani 1 1 d . . . . .
O4W O 0.8969(8) -0.8337(9) 1.7844(9) 0.0450(15) Uani 1 1 d . . . . .
O1W O 0.6268(9) -0.1188(11) 0.5673(9) 0.069(2) Uani 1 1 d . . . . .
O2W O 0.0985(8) -0.0832(11) 0.9049(10) 0.0558(13) Uani 1 1 d . . . . .
H16 H 0.826(3) -0.471(3) 1.086(3) 0.002(4) Uiso 1 1 d . . . . .
H2WA H 0.051(4) -0.161(4) 0.979(4) 0.017(6) Uiso 1 1 d . . . . .
H2WB H 0.036(3) -0.022(4) 0.869(3) 0.011(5) Uiso 1 1 d . . . . .
H4WA H 0.927(3) -0.749(3) 1.689(3) 0.009(5) Uiso 1 1 d . . . . .
H4WB H 0.834(4) -0.796(4) 1.852(4) 0.016(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N8 2.303(7) 1_564 ?
Cd1 N4 2.303(6) 1_564 ?
Cd1 N1 2.326(5) . ?
Cd1 N5 2.331(6) . ?
Cd1 O1W 2.358(7) . ?
Cd1 O2W 2.380(7) . ?
N1 C1 1.341(7) . ?
N1 C2 1.388(8) . ?
C2 C3 1.304(10) . ?
C1 N2 1.325(9) . ?
N2 C4 1.399(9) . ?
N2 C3 1.434(8) . ?
N3 C5 1.326(9) . ?
N3 C6 1.413(7) . ?
N3 C4 1.526(8) . ?
N4 C5 1.253(10) . ?
N4 C7 1.436(8) . ?
C7 C6 1.344(10) . ?
N5 C8 1.304(9) . ?
N5 C9 1.374(9) . ?
C9 N6 1.356(9) . ?
C8 C10 1.378(10) . ?
N6 C10 1.335(9) . ?
N6 C11 1.385(9) . ?
N7 C12 1.319(8) . ?
N7 C13 1.363(9) . ?
N7 C11 1.506(7) . ?
C12 C14 1.403(8) . ?
C13 N8 1.295(9) . ?
N8 C14 1.369(9) . ?
O4 C15 1.281(9) . ?
O3 C15 1.210(10) . ?
C15 C16 1.518(11) . ?
C16 C17 1.325(4) . ?
C18 O2 1.249(11) . ?
C18 O1 1.285(10) . ?
C18 C17 1.491(11) . ?

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
N8 Cd1 N4 85.3(2) 1_564 1_564 ?
N8 Cd1 N1 177.7(3) 1_564 . ?
N4 Cd1 N1 93.84(19) 1_564 . ?
N8 Cd1 N5 94.9(2) 1_564 . ?
N4 Cd1 N5 178.7(3) 1_564 . ?
N1 Cd1 N5 86.0(2) . . ?
N8 Cd1 O1W 87.9(3) 1_564 . ?
N4 Cd1 O1W 91.3(3) 1_564 . ?
N1 Cd1 O1W 94.2(3) . . ?
N5 Cd1 O1W 87.4(3) . . ?
N8 Cd1 O2W 88.3(3) 1_564 . ?
N4 Cd1 O2W 93.2(3) 1_564 . ?
N1 Cd1 O2W 89.6(3) . . ?
N5 Cd1 O2W 88.1(3) . . ?
O1W Cd1 O2W 173.9(4) . . ?
C1 N1 C2 107.0(5) . . ?
C1 N1 Cd1 124.9(4) . . ?
C2 N1 Cd1 127.5(4) . . ?
C3 C2 N1 108.7(6) . . ?
N2 C1 N1 110.6(6) . . ?
C1 N2 C4 131.6(6) . . ?
C1 N2 C3 105.8(6) . . ?
C4 N2 C3 122.6(6) . . ?
C2 C3 N2 107.8(6) . . ?
C5 N3 C6 108.5(6) . . ?
C5 N3 C4 129.6(6) . . ?
C6 N3 C4 121.9(6) . . ?
N2 C4 N3 112.7(6) . . ?
C5 N4 C7 104.7(6) . . ?
C5 N4 Cd1 122.5(4) . 1_546 ?
C7 N4 Cd1 132.7(5) . 1_546 ?
N4 C5 N3 113.6(6) . . ?
C6 C7 N4 110.4(5) . . ?
C7 C6 N3 102.8(5) . . ?
C8 N5 C9 106.8(5) . . ?
C8 N5 Cd1 132.8(5) . . ?
C9 N5 Cd1 120.3(5) . . ?
N6 C9 N5 109.5(6) . . ?
N5 C8 C10 109.0(6) . . ?
C10 N6 C9 106.0(6) . . ?
C10 N6 C11 133.6(6) . . ?
C9 N6 C11 120.3(6) . . ?
C12 N7 C13 109.3(6) . . ?
C12 N7 C11 128.7(6) . . ?
C13 N7 C11 121.9(5) . . ?
N6 C11 N7 111.3(5) . . ?
N6 C10 C8 108.6(6) . . ?
N7 C12 C14 103.9(6) . . ?
N8 C13 N7 111.6(6) . . ?
C13 N8 C14 104.7(6) . . ?
C13 N8 Cd1 130.7(5) . 1_546 ?
C14 N8 Cd1 124.6(5) . 1_546 ?
N8 C14 C12 110.4(6) . . ?
O3 C15 O4 125.7(8) . . ?
O3 C15 C16 120.5(6) . . ?
O4 C15 C16 113.8(7) . . ?
C17 C16 C15 123.2(4) . . ?
O2 C18 O1 121.8(9) . . ?
O2 C18 C17 119.5(8) . . ?
O1 C18 C17 118.7(7) . . ?
C16 C17 C18 124.2(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
C1 N1 C2 C3 2.6(8) . . . . ?
Cd1 N1 C2 C3 174.7(5) . . . . ?
C2 N1 C1 N2 -1.3(8) . . . . ?
Cd1 N1 C1 N2 -173.6(5) . . . . ?
N1 C1 N2 C4 178.2(7) . . . . ?
N1 C1 N2 C3 -0.4(8) . . . . ?
N1 C2 C3 N2 -2.8(9) . . . . ?
C1 N2 C3 C2 2.0(9) . . . . ?
C4 N2 C3 C2 -176.7(6) . . . . ?
C1 N2 C4 N3 85.9(9) . . . . ?
C3 N2 C4 N3 -95.7(8) . . . . ?
C5 N3 C4 N2 -104.1(9) . . . . ?
C6 N3 C4 N2 74.7(9) . . . . ?
C7 N4 C5 N3 -0.4(10) . . . . ?
Cd1 N4 C5 N3 177.7(5) 1_546 . . . ?
C6 N3 C5 N4 1.5(10) . . . . ?
C4 N3 C5 N4 -179.6(7) . . . . ?
C5 N4 C7 C6 -0.9(9) . . . . ?
Cd1 N4 C7 C6 -178.7(5) 1_546 . . . ?
N4 C7 C6 N3 1.7(9) . . . . ?
C5 N3 C6 C7 -1.9(9) . . . . ?
C4 N3 C6 C7 179.1(7) . . . . ?
C8 N5 C9 N6 0.1(9) . . . . ?
Cd1 N5 C9 N6 -176.2(5) . . . . ?
C9 N5 C8 C10 -2.8(10) . . . . ?
Cd1 N5 C8 C10 172.8(6) . . . . ?
N5 C9 N6 C10 2.7(10) . . . . ?
N5 C9 N6 C11 -179.8(6) . . . . ?
C10 N6 C11 N7 -69.4(10) . . . . ?
C9 N6 C11 N7 114.0(7) . . . . ?
C12 N7 C11 N6 87.0(9) . . . . ?
C13 N7 C11 N6 -95.8(8) . . . . ?
C9 N6 C10 C8 -4.4(10) . . . . ?
C11 N6 C10 C8 178.6(8) . . . . ?
N5 C8 C10 N6 4.6(11) . . . . ?
C13 N7 C12 C14 2.6(8) . . . . ?
C11 N7 C12 C14 -179.9(6) . . . . ?
C12 N7 C13 N8 -0.4(9) . . . . ?
C11 N7 C13 N8 -178.1(6) . . . . ?
N7 C13 N8 C14 -2.1(8) . . . . ?
N7 C13 N8 Cd1 177.3(5) . . . 1_546 ?
C13 N8 C14 C12 3.8(8) . . . . ?
Cd1 N8 C14 C12 -175.7(5) 1_546 . . . ?
N7 C12 C14 N8 -4.0(8) . . . . ?
O3 C15 C16 C17 6.7(8) . . . . ?
O4 C15 C16 C17 -172.7(4) . . . . ?
C15 C16 C17 C18 179.0(9) . . . . ?
O2 C18 C17 C16 174.8(5) . . . . ?
O1 C18 C17 C16 -3.9(8) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.034


