# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Zn6chdc
_database_code_depnum_ccdc_archive 'CCDC 2178006'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 N O4 Zn'
_chemical_formula_weight         466.80

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                   8.6664(6)
_cell_length_b                   9.5962(7)
_cell_length_c                   12.8603(9)
_cell_angle_alpha                79.050(2)
_cell_angle_beta                 88.970(2)
_cell_angle_gamma                84.185(2)
_cell_volume                     1044.64(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.11

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             484.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37404
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0293
_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       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4613
_reflns_number_gt                4381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+0.4004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4613
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.00825(2) 0.92567(2) 0.91146(2) 0.02566(6) Uani 1 1 d . . . . .
O1 O 0.20736(12) 0.83386(13) 0.98763(9) 0.0425(3) Uani 1 1 d . . . . .
O3 O 0.88289(13) 0.77977(13) 1.00579(9) 0.0430(3) Uani 1 1 d . . . . .
O4 O 0.87846(15) 0.89418(12) 1.14002(9) 0.0466(3) Uani 1 1 d . . . . .
N1 N 0.03448(13) 0.84936(12) 0.77416(9) 0.0293(2) Uani 1 1 d . . . . .
O2 O 0.19567(13) 0.95013(13) 1.12154(10) 0.0472(3) Uani 1 1 d . . . . .
C19 C 0.40801(15) 0.77449(14) 1.11762(10) 0.0273(3) Uani 1 1 d . . . . .
H19 H 0.374691 0.692140 1.167015 0.033 Uiso 1 1 calc R U . . .
C20 C 0.51256(15) 0.71303(15) 1.03718(11) 0.0301(3) Uani 1 1 d . . . . .
H20A H 0.552896 0.790133 0.987643 0.036 Uiso 1 1 calc R U . . .
H20B H 0.452672 0.660757 0.997503 0.036 Uiso 1 1 calc R U . . .
C21 C 0.64700(16) 0.61360(14) 1.09312(12) 0.0308(3) Uani 1 1 d . . . . .
H21A H 0.714309 0.578647 1.040617 0.037 Uiso 1 1 calc R U . . .
H21B H 0.606529 0.532127 1.137685 0.037 Uiso 1 1 calc R U . . .
C22 C 0.50084(16) 0.85332(17) 1.18367(12) 0.0347(3) Uani 1 1 d . . . . .
H22A H 0.540703 0.934333 1.138128 0.042 Uiso 1 1 calc R U . . .
H22B H 0.433634 0.888837 1.235989 0.042 Uiso 1 1 calc R U . . .
C25 C 0.84064(15) 0.79743(15) 1.09642(11) 0.0288(3) Uani 1 1 d . . . . .
C23 C 0.63530(17) 0.75392(18) 1.23925(11) 0.0359(3) Uani 1 1 d . . . . .
H23A H 0.594427 0.677943 1.289591 0.043 Uiso 1 1 calc R U . . .
H23B H 0.695290 0.806775 1.278398 0.043 Uiso 1 1 calc R U . . .
C24 C 0.74148(15) 0.68886(14) 1.16112(11) 0.0284(3) Uani 1 1 d . . . . .
H24 H 0.813229 0.614994 1.203335 0.034 Uiso 1 1 calc R U . . .
C18 C 0.25956(15) 0.86085(15) 1.07089(11) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.07117(18) 0.74129(17) 0.58690(11) 0.0365(3) Uani 1 1 d . . . . .
C1 C -0.05576(18) 0.90246(17) 0.68998(12) 0.0380(3) Uani 1 1 d . . . . .
H1 H -0.131271 0.977179 0.694444 0.046 Uiso 1 1 calc R U . . .
C3 C 0.14364(19) 0.74336(17) 0.76530(12) 0.0390(3) Uani 1 1 d . . . . .
H3 H 0.207697 0.705582 0.823163 0.047 Uiso 1 1 calc R U . . .
C2 C -0.0418(2) 0.85126(19) 0.59681(12) 0.0427(4) Uani 1 1 d . . . . .
H2 H -0.108141 0.890468 0.540473 0.051 Uiso 1 1 calc R U . . .
C9 C 0.12960(18) 0.58536(18) 0.28135(12) 0.0382(3) Uani 1 1 d . . . . .
H9 H 0.064959 0.669224 0.279837 0.046 Uiso 1 1 calc R U . . .
C8 C 0.21232(18) 0.52567(17) 0.37197(11) 0.0356(3) Uani 1 1 d . . . . .
C6 C 0.0853(2) 0.6851(2) 0.48838(13) 0.0469(4) Uani 1 1 d . . . . .
H6 H 0.010395 0.720020 0.436536 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1947(2) 0.58988(19) 0.46731(12) 0.0433(4) Uani 1 1 d . . . . .
H7 H 0.270741 0.559013 0.519011 0.052 Uiso 1 1 calc R U . . .
C10 C 0.14067(19) 0.52234(19) 0.19102(12) 0.0417(4) Uani 1 1 d . . . . .
H10 H 0.082660 0.564006 0.130968 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1655(2) 0.68771(17) 0.67477(12) 0.0421(4) Uani 1 1 d . . . . .
H4 H 0.243386 0.614261 0.672148 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2358(2) 0.40080(19) 0.19114(12) 0.0427(4) Uani 1 1 d . . . . .
H11 H 0.240996 0.359151 0.131352 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3268(2) 0.33687(17) 0.28050(12) 0.0393(3) Uani 1 1 d . . . . .
C17 C 0.31546(19) 0.39883(17) 0.37307(11) 0.0367(3) Uani 1 1 d . . . . .
C13 C 0.4258(2) 0.2101(2) 0.28102(15) 0.0537(5) Uani 1 1 d . . . . .
H13 H 0.433719 0.170322 0.220365 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4060(2) 0.3274(2) 0.46200(14) 0.0514(4) Uani 1 1 d . . . . .
H16 H 0.401558 0.365109 0.523573 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5093(3) 0.1455(2) 0.36798(18) 0.0635(5) Uani 1 1 d . . . . .
H14 H 0.573185 0.061838 0.366913 0.076 Uiso 1 1 calc R U . . .
C15 C 0.4992(3) 0.2049(2) 0.45932(17) 0.0624(5) Uani 1 1 d . . . . .
H15 H 0.556780 0.160323 0.518923 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.0327(11) 2_577 ?
Zn1 O1 2.0342(10) . ?
Zn1 N1 2.0369(11) . ?
Zn1 O3 2.0561(11) 1_455 ?
Zn1 O4 2.0680(11) 2_677 ?
Zn1 Zn1 2.9021(3) 2_577 ?
O1 C18 1.2509(18) . ?
O3 C25 1.2524(18) . ?
O4 C25 1.2450(18) . ?
N1 C1 1.3354(19) . ?
N1 C3 1.3370(19) . ?
O2 C18 1.2521(18) . ?
C19 C18 1.5249(18) . ?
C19 C20 1.5260(18) . ?
C19 C22 1.5275(19) . ?
C19 H19 0.9800 . ?
C20 C21 1.5262(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.5305(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.525(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 C24 1.5306(19) . ?
C23 C24 1.5279(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C5 C2 1.388(2) . ?
C5 C4 1.392(2) . ?
C5 C6 1.467(2) . ?
C1 C2 1.378(2) . ?
C1 H1 0.9300 . ?
C3 C4 1.373(2) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C9 C8 1.376(2) . ?
C9 C10 1.406(2) . ?
C9 H9 0.9300 . ?
C8 C17 1.433(2) . ?
C8 C7 1.4722(19) . ?
C6 C7 1.310(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C10 C11 1.358(2) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C11 C12 1.409(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.415(2) . ?
C12 C17 1.426(2) . ?
C17 C16 1.421(2) . ?
C13 C14 1.354(3) . ?
C13 H13 0.9300 . ?
C16 C15 1.363(3) . ?
C16 H16 0.9300 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 160.62(5) 2_577 . ?
O2 Zn1 N1 99.07(5) 2_577 . ?
O1 Zn1 N1 100.17(5) . . ?
O2 Zn1 O3 87.08(5) 2_577 1_455 ?
O1 Zn1 O3 90.63(5) . 1_455 ?
N1 Zn1 O3 103.46(5) . 1_455 ?
O2 Zn1 O4 88.10(5) 2_577 2_677 ?
O1 Zn1 O4 87.73(5) . 2_677 ?
N1 Zn1 O4 95.84(5) . 2_677 ?
O3 Zn1 O4 160.62(5) 1_455 2_677 ?
O2 Zn1 Zn1 79.81(3) 2_577 2_577 ?
O1 Zn1 Zn1 80.82(3) . 2_577 ?
N1 Zn1 Zn1 170.85(3) . 2_577 ?
O3 Zn1 Zn1 85.59(3) 1_455 2_577 ?
O4 Zn1 Zn1 75.08(3) 2_677 2_577 ?
C18 O1 Zn1 126.58(10) . . ?
C25 O3 Zn1 120.48(10) . 1_655 ?
C25 O4 Zn1 133.70(11) . 2_677 ?
C1 N1 C3 117.49(12) . . ?
C1 N1 Zn1 121.73(10) . . ?
C3 N1 Zn1 120.79(10) . . ?
C18 O2 Zn1 127.94(10) . 2_577 ?
C18 C19 C20 114.40(11) . . ?
C18 C19 C22 113.55(11) . . ?
C20 C19 C22 110.58(11) . . ?
C18 C19 H19 105.8 . . ?
C20 C19 H19 105.8 . . ?
C22 C19 H19 105.8 . . ?
C19 C20 C21 110.46(11) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C24 111.85(11) . . ?
C20 C21 H21A 109.2 . . ?
C24 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C24 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C19 110.40(12) . . ?
C23 C22 H22A 109.6 . . ?
C19 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C19 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O4 C25 O3 124.76(14) . . ?
O4 C25 C24 117.02(13) . . ?
O3 C25 C24 118.16(12) . . ?
C22 C23 C24 112.07(11) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C21 110.07(11) . . ?
C23 C24 C25 112.36(12) . . ?
C21 C24 C25 113.60(11) . . ?
C23 C24 H24 106.8 . . ?
C21 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
O1 C18 O2 124.83(13) . . ?
O1 C18 C19 118.06(12) . . ?
O2 C18 C19 117.05(12) . . ?
C2 C5 C4 116.59(13) . . ?
C2 C5 C6 120.34(15) . . ?
C4 C5 C6 123.05(15) . . ?
N1 C1 C2 122.80(14) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N1 C3 C4 123.05(15) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C1 C2 C5 120.11(15) . . ?
C1 C2 H2 119.9 . . ?
C5 C2 H2 119.9 . . ?
C8 C9 C10 121.43(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C8 C17 119.19(13) . . ?
C9 C8 C7 120.76(15) . . ?
C17 C8 C7 120.05(14) . . ?
C7 C6 C5 125.44(17) . . ?
C7 C6 H6 117.3 . . ?
C5 C6 H6 117.3 . . ?
C6 C7 C8 128.06(16) . . ?
C6 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
C11 C10 C9 120.21(15) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C3 C4 C5 119.96(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C10 C11 C12 120.99(14) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.17(15) . . ?
C11 C12 C17 119.37(15) . . ?
C13 C12 C17 119.44(16) . . ?
C16 C17 C12 116.99(16) . . ?
C16 C17 C8 124.24(14) . . ?
C12 C17 C8 118.76(14) . . ?
C14 C13 C12 121.39(17) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C16 C17 121.66(17) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C13 C14 C15 119.81(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.71(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?

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
C18 C19 C20 C21 -172.90(11) . . . . ?
C22 C19 C20 C21 57.38(15) . . . . ?
C19 C20 C21 C24 -56.67(15) . . . . ?
C18 C19 C22 C23 172.58(11) . . . . ?
C20 C19 C22 C23 -57.25(16) . . . . ?
Zn1 O4 C25 O3 9.0(2) 2_677 . . . ?
Zn1 O4 C25 C24 -173.93(10) 2_677 . . . ?
Zn1 O3 C25 O4 -5.7(2) 1_655 . . . ?
Zn1 O3 C25 C24 177.33(8) 1_655 . . . ?
C19 C22 C23 C24 56.57(16) . . . . ?
C22 C23 C24 C21 -54.98(16) . . . . ?
C22 C23 C24 C25 72.70(15) . . . . ?
C20 C21 C24 C23 54.94(15) . . . . ?
C20 C21 C24 C25 -72.04(15) . . . . ?
O4 C25 C24 C23 30.89(17) . . . . ?
O3 C25 C24 C23 -151.87(12) . . . . ?
O4 C25 C24 C21 156.67(13) . . . . ?
O3 C25 C24 C21 -26.09(17) . . . . ?
Zn1 O1 C18 O2 0.3(2) . . . . ?
Zn1 O1 C18 C19 177.31(9) . . . . ?
Zn1 O2 C18 O1 1.1(2) 2_577 . . . ?
Zn1 O2 C18 C19 -175.99(10) 2_577 . . . ?
C20 C19 C18 O1 25.34(18) . . . . ?
C22 C19 C18 O1 153.57(13) . . . . ?
C20 C19 C18 O2 -157.38(13) . . . . ?
C22 C19 C18 O2 -29.15(18) . . . . ?
C3 N1 C1 C2 0.9(2) . . . . ?
Zn1 N1 C1 C2 -179.02(13) . . . . ?
C1 N1 C3 C4 -0.3(2) . . . . ?
Zn1 N1 C3 C4 179.67(13) . . . . ?
N1 C1 C2 C5 -1.0(3) . . . . ?
C4 C5 C2 C1 0.3(3) . . . . ?
C6 C5 C2 C1 179.22(16) . . . . ?
C10 C9 C8 C17 1.9(2) . . . . ?
C10 C9 C8 C7 -177.57(15) . . . . ?
C2 C5 C6 C7 174.28(18) . . . . ?
C4 C5 C6 C7 -6.9(3) . . . . ?
C5 C6 C7 C8 177.64(16) . . . . ?
C9 C8 C7 C6 15.0(3) . . . . ?
C17 C8 C7 C6 -164.40(18) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
N1 C3 C4 C5 -0.3(3) . . . . ?
C2 C5 C4 C3 0.3(3) . . . . ?
C6 C5 C4 C3 -178.58(16) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C10 C11 C12 C13 179.88(16) . . . . ?
C10 C11 C12 C17 1.7(2) . . . . ?
C11 C12 C17 C16 178.01(15) . . . . ?
C13 C12 C17 C16 -0.2(2) . . . . ?
C11 C12 C17 C8 -0.6(2) . . . . ?
C13 C12 C17 C8 -178.78(15) . . . . ?
C9 C8 C17 C16 -179.64(16) . . . . ?
C7 C8 C17 C16 -0.2(2) . . . . ?
C9 C8 C17 C12 -1.2(2) . . . . ?
C7 C8 C17 C12 178.27(14) . . . . ?
C11 C12 C13 C14 -177.64(18) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
C12 C17 C16 C15 -0.2(3) . . . . ?
C8 C17 C16 C15 178.28(18) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_Cd6chdc
_database_code_depnum_ccdc_archive 'CCDC 2178007'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 Cd N O4'
_chemical_formula_weight         513.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4781(16)
_cell_length_b                   9.8709(16)
_cell_length_c                   12.141(2)
_cell_angle_alpha                97.577(4)
_cell_angle_beta                 102.802(4)
_cell_angle_gamma                102.063(4)
_cell_volume                     1064.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.114
_cell_measurement_theta_max      26.554

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31928
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4715
_reflns_number_gt                4396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.8850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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 0.91864(2) 1.01964(2) 0.12829(2) 0.04151(8) Uani 1 1 d . . . . .
O2 O 0.8497(3) 0.8467(3) -0.1957(3) 0.0728(7) Uani 1 1 d . . . . .
O1 O 0.8861(3) 0.8420(3) -0.0129(2) 0.0860(9) Uani 1 1 d . . . . .
O3 O 0.2497(3) 0.8600(3) -0.0453(2) 0.0798(8) Uani 1 1 d . . . . .
N1 N 0.9388(3) 0.8951(3) 0.2740(2) 0.0509(5) Uani 1 1 d . . . . .
O4 O 0.2429(4) 0.8874(4) -0.2178(3) 0.0946(10) Uani 1 1 d . . . . .
C18 C 0.8122(3) 0.7964(3) -0.1151(3) 0.0451(6) Uani 1 1 d . . . . .
C25 C 0.2916(3) 0.8372(3) -0.1337(3) 0.0460(6) Uani 1 1 d . . . . .
C19 C 0.6840(3) 0.6675(3) -0.1436(3) 0.0444(6) Uani 1 1 d . . . . .
H19 H 0.726425 0.586109 -0.156233 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3971(3) 0.7420(3) -0.1435(3) 0.0488(6) Uani 1 1 d . . . . .
H24 H 0.335685 0.644794 -0.164314 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7366(4) 0.3708(3) 0.6560(2) 0.0488(6) Uani 1 1 d . . . . .
C12 C 0.7480(4) 0.2990(3) 0.7516(3) 0.0541(7) Uani 1 1 d . . . . .
C8 C 0.8545(3) 0.4889(3) 0.6586(2) 0.0495(6) Uani 1 1 d . . . . .
C5 C 0.9447(3) 0.7476(3) 0.4561(3) 0.0504(6) Uani 1 1 d . . . . .
C1 C 1.0606(3) 0.9187(4) 0.3597(3) 0.0555(7) Uani 1 1 d . . . . .
H1 H 1.144940 0.985513 0.357942 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6330(5) 0.1806(4) 0.7485(4) 0.0755(11) Uani 1 1 d . . . . .
H13 H 0.638924 0.135098 0.811096 0.091 Uiso 1 1 calc R U . . .
C7 C 0.8469(4) 0.5690(4) 0.5639(3) 0.0573(7) Uani 1 1 d . . . . .
H7 H 0.758479 0.542890 0.505913 0.069 Uiso 1 1 calc R U . . .
C2 C 1.0680(4) 0.8488(4) 0.4512(3) 0.0582(7) Uani 1 1 d . . . . .
H2 H 1.155633 0.869539 0.509680 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4743(3) 0.7658(4) -0.2394(3) 0.0586(8) Uani 1 1 d . . . . .
H23A H 0.399464 0.755838 -0.310878 0.070 Uiso 1 1 calc R U . . .
H23B H 0.536733 0.861269 -0.221719 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9503(4) 0.6723(4) 0.5524(3) 0.0606(8) Uani 1 1 d . . . . .
H6 H 1.037144 0.701212 0.611965 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5702(3) 0.6621(4) -0.2551(3) 0.0639(9) Uani 1 1 d . . . . .
H22A H 0.506408 0.567319 -0.281296 0.077 Uiso 1 1 calc R U . . .
H22B H 0.621696 0.684293 -0.313588 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5120(4) 0.7519(5) -0.0316(3) 0.0678(10) Uani 1 1 d . . . . .
H21A H 0.461647 0.731615 0.027879 0.081 Uiso 1 1 calc R U . . .
H21B H 0.575411 0.846943 -0.007644 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9753(4) 0.5271(4) 0.7526(3) 0.0590(8) Uani 1 1 d . . . . .
H9 H 1.053591 0.602834 0.754719 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6079(4) 0.6470(5) -0.0471(4) 0.0810(13) Uani 1 1 d . . . . .
H20A H 0.683291 0.657842 0.024156 0.097 Uiso 1 1 calc R U . . .
H20B H 0.545216 0.551718 -0.063481 0.097 Uiso 1 1 calc R U . . .
C11 C 0.8738(4) 0.3452(4) 0.8456(3) 0.0638(9) Uani 1 1 d . . . . .
H11 H 0.880983 0.299364 0.908119 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5149(6) 0.1325(4) 0.6565(4) 0.0930(14) Uani 1 1 d . . . . .
H14 H 0.441368 0.053075 0.655335 0.112 Uiso 1 1 calc R U . . .
C16 C 0.6087(4) 0.3187(4) 0.5629(3) 0.0663(9) Uani 1 1 d . . . . .
H16 H 0.596721 0.365219 0.500924 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9846(4) 0.4561(4) 0.8454(3) 0.0676(9) Uani 1 1 d . . . . .
H10 H 1.068175 0.485753 0.907755 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8199(4) 0.7992(5) 0.2798(3) 0.0791(12) Uani 1 1 d . . . . .
H3 H 0.732804 0.782202 0.221287 0.095 Uiso 1 1 calc R U . . .
C4 C 0.8189(4) 0.7243(4) 0.3668(3) 0.0774(11) Uani 1 1 d . . . . .
H4 H 0.733063 0.657592 0.365719 0.093 Uiso 1 1 calc R U . . .
C15 C 0.5025(6) 0.2021(5) 0.5620(4) 0.0896(13) Uani 1 1 d . . . . .
H15 H 0.420935 0.167870 0.498436 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.203(2) . ?
Cd1 O2 2.222(2) 2_775 ?
Cd1 N1 2.280(2) . ?
Cd1 O3 2.317(2) 2_675 ?
Cd1 O4 2.330(3) 2_675 ?
Cd1 C25 2.680(3) 2_675 ?
O2 C18 1.240(4) . ?
O1 C18 1.253(4) . ?
O3 C25 1.234(4) . ?
N1 C1 1.327(4) . ?
N1 C3 1.333(4) . ?
O4 C25 1.233(4) . ?
C18 C19 1.506(4) . ?
C25 C24 1.521(4) . ?
C19 C20 1.519(4) . ?
C19 C22 1.520(4) . ?
C19 H19 0.9800 . ?
C24 C21 1.518(5) . ?
C24 C23 1.525(4) . ?
C24 H24 0.9800 . ?
C17 C16 1.411(5) . ?
C17 C8 1.427(4) . ?
C17 C12 1.434(4) . ?
C12 C11 1.402(5) . ?
C12 C13 1.412(5) . ?
C8 C9 1.372(4) . ?
C8 C7 1.477(4) . ?
C5 C4 1.377(5) . ?
C5 C2 1.388(4) . ?
C5 C6 1.463(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C13 C14 1.344(6) . ?
C13 H13 0.9300 . ?
C7 C6 1.303(5) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C23 C22 1.525(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C6 H6 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.534(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C9 C10 1.400(4) . ?
C9 H9 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C11 C10 1.350(5) . ?
C11 H11 0.9300 . ?
C14 C15 1.409(6) . ?
C14 H14 0.9300 . ?
C16 C15 1.359(5) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 115.74(11) . 2_775 ?
O1 Cd1 N1 97.08(11) . . ?
O2 Cd1 N1 93.55(9) 2_775 . ?
O1 Cd1 O3 101.44(10) . 2_675 ?
O2 Cd1 O3 113.33(10) 2_775 2_675 ?
N1 Cd1 O3 135.65(9) . 2_675 ?
O1 Cd1 O4 133.75(12) . 2_675 ?
O2 Cd1 O4 110.34(12) 2_775 2_675 ?
N1 Cd1 O4 83.66(10) . 2_675 ?
O3 Cd1 O4 54.71(9) 2_675 2_675 ?
O1 Cd1 C25 120.91(9) . 2_675 ?
O2 Cd1 C25 113.66(9) 2_775 2_675 ?
N1 Cd1 C25 110.21(9) . 2_675 ?
O3 Cd1 C25 27.38(9) 2_675 2_675 ?
O4 Cd1 C25 27.37(9) 2_675 2_675 ?
C18 O2 Cd1 107.7(2) . 2_775 ?
C18 O1 Cd1 139.7(2) . . ?
C25 O3 Cd1 92.90(19) . 2_675 ?
C1 N1 C3 116.8(3) . . ?
C1 N1 Cd1 123.7(2) . . ?
C3 N1 Cd1 119.4(2) . . ?
C25 O4 Cd1 92.3(2) . 2_675 ?
O2 C18 O1 121.8(3) . . ?
O2 C18 C19 118.2(3) . . ?
O1 C18 C19 119.7(3) . . ?
O4 C25 O3 119.9(3) . . ?
O4 C25 C24 118.8(3) . . ?
O3 C25 C24 121.2(3) . . ?
O4 C25 Cd1 60.30(16) . 2_675 ?
O3 C25 Cd1 59.72(15) . 2_675 ?
C24 C25 Cd1 173.74(18) . 2_675 ?
C18 C19 C20 114.1(3) . . ?
C18 C19 C22 112.3(3) . . ?
C20 C19 C22 110.6(3) . . ?
C18 C19 H19 106.4 . . ?
C20 C19 H19 106.4 . . ?
C22 C19 H19 106.4 . . ?
C21 C24 C25 113.6(3) . . ?
C21 C24 C23 110.1(2) . . ?
C25 C24 C23 112.3(2) . . ?
C21 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
C23 C24 H24 106.8 . . ?
C16 C17 C8 123.5(3) . . ?
C16 C17 C12 117.5(3) . . ?
C8 C17 C12 119.0(3) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 C17 119.8(3) . . ?
C13 C12 C17 119.2(3) . . ?
C9 C8 C17 118.1(3) . . ?
C9 C8 C7 120.6(3) . . ?
C17 C8 C7 121.3(3) . . ?
C4 C5 C2 116.3(3) . . ?
C4 C5 C6 122.8(3) . . ?
C2 C5 C6 120.9(3) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C6 C7 C8 127.3(3) . . ?
C6 C7 H7 116.4 . . ?
C8 C7 H7 116.4 . . ?
C1 C2 C5 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C5 C2 H2 120.0 . . ?
C22 C23 C24 112.0(3) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C7 C6 C5 127.1(3) . . ?
C7 C6 H6 116.5 . . ?
C5 C6 H6 116.5 . . ?
C19 C22 C23 111.4(2) . . ?
C19 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C19 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C21 C20 110.3(3) . . ?
C24 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C24 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C19 C20 C21 112.6(2) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N1 C3 C4 123.7(3) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C18 O1 13.1(3) 2_775 . . . ?
Cd1 O2 C18 C19 -160.27(18) 2_775 . . . ?
Cd1 O1 C18 O2 79.1(5) . . . . ?
Cd1 O1 C18 C19 -107.6(4) . . . . ?
Cd1 O4 C25 O3 -4.2(4) 2_675 . . . ?
Cd1 O4 C25 C24 172.9(2) 2_675 . . . ?
Cd1 O3 C25 O4 4.2(4) 2_675 . . . ?
Cd1 O3 C25 C24 -172.8(2) 2_675 . . . ?
O2 C18 C19 C20 -157.5(3) . . . . ?
O1 C18 C19 C20 29.0(3) . . . . ?
O2 C18 C19 C22 -30.5(3) . . . . ?
O1 C18 C19 C22 155.9(3) . . . . ?
O4 C25 C24 C21 147.8(3) . . . . ?
O3 C25 C24 C21 -35.1(4) . . . . ?
O4 C25 C24 C23 22.0(4) . . . . ?
O3 C25 C24 C23 -161.0(3) . . . . ?
C16 C17 C12 C11 179.1(3) . . . . ?
C8 C17 C12 C11 -0.1(4) . . . . ?
C16 C17 C12 C13 0.4(4) . . . . ?
C8 C17 C12 C13 -178.8(3) . . . . ?
C16 C17 C8 C9 -178.2(3) . . . . ?
C12 C17 C8 C9 1.0(4) . . . . ?
C16 C17 C8 C7 2.5(5) . . . . ?
C12 C17 C8 C7 -178.4(3) . . . . ?
C3 N1 C1 C2 0.3(5) . . . . ?
Cd1 N1 C1 C2 175.6(3) . . . . ?
C11 C12 C13 C14 -177.3(4) . . . . ?
C17 C12 C13 C14 1.4(6) . . . . ?
C9 C8 C7 C6 5.4(5) . . . . ?
C17 C8 C7 C6 -175.2(3) . . . . ?
N1 C1 C2 C5 0.6(5) . . . . ?
C4 C5 C2 C1 -0.7(5) . . . . ?
C6 C5 C2 C1 180.0(3) . . . . ?
C21 C24 C23 C22 56.9(4) . . . . ?
C25 C24 C23 C22 -175.4(2) . . . . ?
C8 C7 C6 C5 177.3(3) . . . . ?
C4 C5 C6 C7 5.6(6) . . . . ?
C2 C5 C6 C7 -175.1(4) . . . . ?
C18 C19 C22 C23 -75.2(3) . . . . ?
C20 C19 C22 C23 53.6(4) . . . . ?
C24 C23 C22 C19 -55.7(4) . . . . ?
C25 C24 C21 C20 176.8(3) . . . . ?
C23 C24 C21 C20 -56.2(4) . . . . ?
C17 C8 C9 C10 -1.1(5) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C18 C19 C20 C21 73.3(4) . . . . ?
C22 C19 C20 C21 -54.6(4) . . . . ?
C24 C21 C20 C19 56.3(4) . . . . ?
C13 C12 C11 C10 178.1(3) . . . . ?
C17 C12 C11 C10 -0.6(5) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C8 C17 C16 C15 177.0(4) . . . . ?
C12 C17 C16 C15 -2.2(5) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C1 N1 C3 C4 -1.1(6) . . . . ?
Cd1 N1 C3 C4 -176.6(4) . . . . ?
N1 C3 C4 C5 1.0(8) . . . . ?
C2 C5 C4 C3 -0.1(6) . . . . ?
C6 C5 C4 C3 179.3(4) . . . . ?
C17 C16 C15 C14 2.3(7) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.069



