# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1504881'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C30 H20 N10 O9 Zn'
_chemical_formula_sum            'C30 H20 N10 O9 Zn'
_chemical_formula_weight         729.93

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                   10.142(2)
_cell_length_b                   11.581(3)
_cell_length_c                   13.244(3)
_cell_angle_alpha                84.565(15)
_cell_angle_beta                 76.115(11)
_cell_angle_gamma                77.104(15)
_cell_volume                     1470.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3917
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15152
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6444
_reflns_number_gt                4954
_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    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0878P)²+0.9356P] 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         6444
_refine_ls_number_parameters     469
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.33093(4) 0.19559(3) 0.05643(3) 0.03843(15) Uani 1 1 d . . . . .
C11 C -0.1763(6) 0.3405(9) 0.1092(6) 0.128(4) Uani 1 1 d . . . . .
H11A H -0.2715 0.3708 0.1221 0.154 Uiso 1 1 calc R U . . .
C12 C -0.1236(6) 0.2296(8) 0.0743(6) 0.122(3) Uani 1 1 d . . . . .
H12A H -0.1822 0.1844 0.0610 0.147 Uiso 1 1 calc R U . . .
C13 C 0.0188(5) 0.1835(6) 0.0585(5) 0.0836(17) Uani 1 1 d . . . . .
H13A H 0.0536 0.1067 0.0359 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0555(5) 0.3573(4) 0.1076(3) 0.0647(13) Uani 1 1 d . . . . .
C16 C -0.0885(6) 0.4075(6) 0.1254(4) 0.096(2) Uani 1 1 d . . . . .
C21 C -0.1301(10) 0.5286(9) 0.1574(6) 0.142(4) Uani 1 1 d . . . . .
H21A H -0.2238 0.5646 0.1708 0.170 Uiso 1 1 calc R U . . .
C22 C -0.0390(11) 0.5907(7) 0.1683(5) 0.124(4) Uani 1 1 d . . . . .
H22A H -0.0709 0.6684 0.1891 0.149 Uiso 1 1 calc R U . . .
C23 C 0.1073(9) 0.5409(5) 0.1490(4) 0.102(3) Uani 1 1 d . . . . .
C24 C 0.2074(13) 0.6026(6) 0.1547(5) 0.127(4) Uani 1 1 d . . . . .
H24A H 0.1799 0.6813 0.1732 0.152 Uiso 1 1 calc R U . . .
C25 C 0.3434(10) 0.5517(6) 0.1341(4) 0.105(3) Uani 1 1 d . . . . .
H25A H 0.4097 0.5947 0.1366 0.127 Uiso 1 1 calc R U . . .
C26 C 0.3833(7) 0.4299(4) 0.1085(3) 0.0721(14) Uani 1 1 d . . . . .
H26A H 0.4766 0.3928 0.0963 0.087 Uiso 1 1 calc R U . . .
CC27 C 0.1524(6) 0.4239(4) 0.1207(3) 0.0669(14) Uani 1 1 d . . . . .
C31 C 0.0490(4) -0.1877(3) 0.5750(3) 0.0410(7) Uani 1 1 d . . . . .
H31A H 0.0117 -0.2158 0.6415 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0210(3) -0.2272(3) 0.4884(3) 0.0393(7) Uani 1 1 d . . . . .
C33 C 0.0760(3) -0.1854(3) 0.3895(3) 0.0408(7) Uani 1 1 d . . . . .
H33A H 0.0551 -0.2120 0.3322 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1337(3) -0.1053(3) 0.5613(3) 0.0379(7) Uani 1 1 d . . . . .
C35 C 0.1914(3) -0.0651(3) 0.4622(3) 0.0388(7) Uani 1 1 d . . . . .
H35A H 0.2500 -0.0119 0.4540 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1627(3) -0.1035(3) 0.3744(3) 0.0369(7) Uani 1 1 d . . . . .
C37 C -0.0672(4) -0.3176(3) 0.4988(3) 0.0440(8) Uani 1 1 d . . . . .
C38 C 0.1624(4) -0.0598(3) 0.6547(3) 0.0443(8) Uani 1 1 d . . . . .
C39 C 0.2197(3) -0.0599(3) 0.2693(3) 0.0369(7) Uani 1 1 d . . . . .
C41 C 0.5869(3) 0.3309(3) -0.5648(3) 0.0382(7) Uani 1 1 d . . . . .
H41A H 0.6248 0.3589 -0.6311 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4996(3) 0.2501(3) -0.5513(2) 0.0352(7) Uani 1 1 d . . . . .
C43 C 0.4446(3) 0.2077(3) -0.4518(2) 0.0363(7) Uani 1 1 d . . . . .
H43A H 0.3866 0.1540 -0.4437 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6162(3) 0.3689(3) -0.4778(3) 0.0359(7) Uani 1 1 d . . . . .
C45 C 0.5608(3) 0.3257(3) -0.3784(2) 0.0365(7) Uani 1 1 d . . . . .
H45A H 0.5815 0.3516 -0.3207 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4746(3) 0.2441(3) -0.3643(2) 0.0339(6) Uani 1 1 d . . . . .
C47 C 0.4680(4) 0.2087(3) -0.6449(3) 0.0426(8) Uani 1 1 d . . . . .
C48 C 0.7079(4) 0.4548(3) -0.4870(3) 0.0411(7) Uani 1 1 d . . . . .
C49 C 0.4185(3) 0.1985(3) -0.2587(2) 0.0342(7) Uani 1 1 d . . . . .
N11 N 0.1066(3) 0.2467(3) 0.0750(3) 0.0569(9) Uani 1 1 d . . . . .
N21 N 0.2905(4) 0.3687(3) 0.1018(2) 0.0521(8) Uani 1 1 d . . . . .
N31 N 0.2747(3) 0.0380(3) 0.2461(2) 0.0397(6) Uani 1 1 d . . . . .
N32 N 0.3090(3) 0.0442(3) 0.1431(2) 0.0427(7) Uani 1 1 d . . . . .
N33 N 0.2769(3) -0.0443(3) 0.1050(2) 0.0464(7) Uani 1 1 d . . . . .
N34 N 0.2217(3) -0.1116(3) 0.1826(2) 0.0461(7) Uani 1 1 d . . . . .
N41 N 0.3484(4) 0.1101(3) -0.2379(2) 0.0484(7) Uani 1 1 d . . . . .
N42 N 0.3195(4) 0.0944(3) -0.1349(2) 0.0531(8) Uani 1 1 d . . . . .
N43 N 0.3695(3) 0.1715(3) -0.0963(2) 0.0414(6) Uani 1 1 d . . . . .
N44 N 0.4327(3) 0.2394(3) -0.1720(2) 0.0377(6) Uani 1 1 d . . . . .
O1W O 0.5417(3) 0.1770(3) 0.0629(2) 0.0485(6) Uani 1 1 d D . . . .
H1WA H 0.556(5) 0.155(4) 0.1229(14) 0.073 Uiso 1 1 d D U . . .
H1WB H 0.592(4) 0.123(3) 0.024(3) 0.073 Uiso 1 1 d D U . . .
O31 O 0.0981(4) -0.0732(4) 0.7414(2) 0.0785(11) Uani 1 1 d . . . . .
O32 O 0.2644(4) -0.0025(3) 0.6285(2) 0.0634(8) Uani 1 1 d D . . . .
H32 H 0.266(6) 0.020(5) 0.687(2) 0.095 Uiso 1 1 d D U . . .
O33 O -0.0988(3) -0.3439(3) 0.4198(2) 0.0646(8) Uani 1 1 d . . . . .
O34 O -0.1041(4) -0.3635(3) 0.5908(3) 0.0674(9) Uani 1 1 d D . . . .
H34 H -0.158(5) -0.411(4) 0.589(4) 0.101 Uiso 1 1 d D U . . .
O41 O 0.3730(4) 0.1438(3) -0.6195(2) 0.0642(9) Uani 1 1 d D . . . .
H41 H 0.370(6) 0.110(5) -0.672(3) 0.096 Uiso 1 1 d D U . . .
O42 O 0.5239(3) 0.2330(3) -0.73324(19) 0.0607(8) Uani 1 1 d . . . . .
O43 O 0.7542(3) 0.4941(3) -0.5803(2) 0.0547(7) Uani 1 1 d D . . . .
H43 H 0.812(4) 0.538(4) -0.581(4) 0.082 Uiso 1 1 d D U . . .
O44 O 0.7355(3) 0.4852(3) -0.4085(2) 0.0561(7) Uani 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 N43 2.000(3) . ?
Zn1 N32 2.027(3) . ?
Zn1 N21 2.071(3) . ?
Zn1 O1W 2.122(3) . ?
Zn1 N11 2.179(3) . ?
C11 C12 1.354(12) . ?
C11 C16 1.369(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(8) . ?
C12 H12A 0.9300 . ?
C13 N11 1.338(6) . ?
C13 H13A 0.9300 . ?
C14 N11 1.341(6) . ?
C14 C16 1.418(7) . ?
C14 CC27 1.427(8) . ?
C16 C21 1.445(12) . ?
C21 C22 1.331(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.436(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(12) . ?
C23 CC27 1.386(7) . ?
C24 C25 1.347(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.428(8) . ?
C25 H25A 0.9300 . ?
C26 N21 1.321(6) . ?
C26 H26A 0.9300 . ?
CC27 N21 1.377(6) . ?
C31 C32 1.385(5) . ?
C31 C34 1.393(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.383(5) . ?
C32 C37 1.499(5) . ?
C33 C36 1.402(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.385(5) . ?
C34 C38 1.502(5) . ?
C35 C36 1.398(5) . ?
C35 H35A 0.9300 . ?
C36 C39 1.462(5) . ?
C37 O33 1.247(4) . ?
C37 O34 1.287(5) . ?
C38 O31 1.191(4) . ?
C38 O32 1.313(5) . ?
C39 N34 1.339(4) . ?
C39 N31 1.352(4) . ?
C41 C44 1.389(4) . ?
C41 C42 1.398(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.391(4) . ?
C42 C47 1.497(4) . ?
C43 C46 1.391(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.395(4) . ?
C44 C48 1.485(4) . ?
C45 C46 1.396(4) . ?
C45 H45A 0.9300 . ?
C46 C49 1.473(4) . ?
C47 O42 1.208(4) . ?
C47 O41 1.313(4) . ?
C48 O44 1.240(4) . ?
C48 O43 1.289(4) . ?
C49 N44 1.333(4) . ?
C49 N41 1.344(4) . ?
N31 N32 1.324(4) . ?
N32 N33 1.317(4) . ?
N33 N34 1.320(4) . ?
N41 N42 1.328(4) . ?
N42 N43 1.315(4) . ?
N43 N44 1.342(4) . ?
O1W H1WA 0.845(10) . ?
O1W H1WB 0.846(10) . ?
O32 H32 0.846(10) . ?
O34 H34 0.854(10) . ?
O41 H41 0.845(10) . ?
O43 H43 0.849(10) . ?

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
N43 Zn1 N32 112.27(13) . . ?
N43 Zn1 N21 116.96(12) . . ?
N32 Zn1 N21 130.02(12) . . ?
N43 Zn1 O1W 95.67(11) . . ?
N32 Zn1 O1W 93.74(12) . . ?
N21 Zn1 O1W 89.70(13) . . ?
N43 Zn1 N11 94.63(13) . . ?
N32 Zn1 N11 90.05(13) . . ?
N21 Zn1 N11 78.18(15) . . ?
O1W Zn1 N11 166.75(14) . . ?
C12 C11 C16 119.5(6) . . ?
C12 C11 H11A 120.2 . . ?
C16 C11 H11A 120.2 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
N11 C13 C12 121.8(7) . . ?
N11 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
N11 C14 C16 121.4(6) . . ?
N11 C14 CC27 117.4(4) . . ?
C16 C14 CC27 121.2(5) . . ?
C11 C16 C14 118.7(7) . . ?
C11 C16 C21 125.2(7) . . ?
C14 C16 C21 116.1(8) . . ?
C22 C21 C16 122.3(8) . . ?
C22 C21 H21A 118.8 . . ?
C16 C21 H21A 118.8 . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C24 C23 CC27 117.4(7) . . ?
C24 C23 C22 124.4(7) . . ?
CC27 C23 C22 118.2(8) . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
N21 C26 C25 121.5(6) . . ?
N21 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
N21 CC27 C23 122.1(6) . . ?
N21 CC27 C14 117.6(4) . . ?
C23 CC27 C14 120.3(6) . . ?
C32 C31 C34 119.2(3) . . ?
C32 C31 H31A 120.4 . . ?
C34 C31 H31A 120.4 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C37 118.1(3) . . ?
C31 C32 C37 121.3(3) . . ?
C32 C33 C36 120.8(3) . . ?
C32 C33 H33A 119.6 . . ?
C36 C33 H33A 119.6 . . ?
C35 C34 C31 120.4(3) . . ?
C35 C34 C38 119.9(3) . . ?
C31 C34 C38 119.7(3) . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C33 118.1(3) . . ?
C35 C36 C39 121.7(3) . . ?
C33 C36 C39 120.2(3) . . ?
O33 C37 O34 124.6(3) . . ?
O33 C37 C32 119.2(3) . . ?
O34 C37 C32 116.2(3) . . ?
O31 C38 O32 124.8(4) . . ?
O31 C38 C34 123.5(4) . . ?
O32 C38 C34 111.7(3) . . ?
N34 C39 N31 110.9(3) . . ?
N34 C39 C36 123.9(3) . . ?
N31 C39 C36 125.2(3) . . ?
C44 C41 C42 119.2(3) . . ?
C44 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 C47 120.7(3) . . ?
C41 C42 C47 119.3(3) . . ?
C46 C43 C42 121.3(3) . . ?
C46 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C41 C44 C45 120.4(3) . . ?
C41 C44 C48 121.7(3) . . ?
C45 C44 C48 118.0(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C43 C46 C45 118.3(3) . . ?
C43 C46 C49 121.7(3) . . ?
C45 C46 C49 120.0(3) . . ?
O42 C47 O41 124.5(3) . . ?
O42 C47 C42 123.3(3) . . ?
O41 C47 C42 112.2(3) . . ?
O44 C48 O43 123.8(3) . . ?
O44 C48 C44 120.6(3) . . ?
O43 C48 C44 115.6(3) . . ?
N44 C49 N41 111.7(3) . . ?
N44 C49 C46 123.8(3) . . ?
N41 C49 C46 124.4(3) . . ?
C13 N11 C14 118.8(4) . . ?
C13 N11 Zn1 128.9(4) . . ?
C14 N11 Zn1 112.4(3) . . ?
C26 N21 CC27 119.0(4) . . ?
C26 N21 Zn1 126.5(3) . . ?
CC27 N21 Zn1 114.4(3) . . ?
N32 N31 C39 104.0(3) . . ?
N33 N32 N31 110.5(3) . . ?
N33 N32 Zn1 121.1(2) . . ?
N31 N32 Zn1 124.1(2) . . ?
N32 N33 N34 109.2(3) . . ?
N33 N34 C39 105.4(3) . . ?
N42 N41 C49 105.5(3) . . ?
N43 N42 N41 108.1(3) . . ?
N42 N43 N44 111.3(3) . . ?
N42 N43 Zn1 122.7(2) . . ?
N44 N43 Zn1 125.5(2) . . ?
C49 N44 N43 103.3(3) . . ?
Zn1 O1W H1WA 113(3) . . ?
Zn1 O1W H1WB 110(3) . . ?
H1WA O1W H1WB 105(2) . . ?
C38 O32 H32 101(4) . . ?
C37 O34 H34 109(4) . . ?
C47 O41 H41 110(4) . . ?
C48 O43 H43 111(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 2.1(10) . . . . ?
C11 C12 C13 N11 -1.3(10) . . . . ?
C12 C11 C16 C14 -1.6(9) . . . . ?
C12 C11 C16 C21 176.8(6) . . . . ?
N11 C14 C16 C11 0.3(7) . . . . ?
CC27 C14 C16 C11 178.5(5) . . . . ?
N11 C14 C16 C21 -178.2(5) . . . . ?
CC27 C14 C16 C21 0.0(7) . . . . ?
C11 C16 C21 C22 -177.6(7) . . . . ?
C14 C16 C21 C22 0.8(10) . . . . ?
C16 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 C24 177.0(7) . . . . ?
C21 C22 C23 CC27 -1.6(10) . . . . ?
CC27 C23 C24 C25 -0.3(9) . . . . ?
C22 C23 C24 C25 -179.0(6) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 N21 2.0(8) . . . . ?
C24 C23 CC27 N21 2.0(7) . . . . ?
C22 C23 CC27 N21 -179.3(4) . . . . ?
C24 C23 CC27 C14 -176.4(5) . . . . ?
C22 C23 CC27 C14 2.3(7) . . . . ?
N11 C14 CC27 N21 -1.8(5) . . . . ?
C16 C14 CC27 N21 -180.0(4) . . . . ?
N11 C14 CC27 C23 176.7(4) . . . . ?
C16 C14 CC27 C23 -1.6(6) . . . . ?
C34 C31 C32 C33 -0.2(5) . . . . ?
C34 C31 C32 C37 178.8(3) . . . . ?
C31 C32 C33 C36 0.9(5) . . . . ?
C37 C32 C33 C36 -178.1(3) . . . . ?
C32 C31 C34 C35 -1.2(5) . . . . ?
C32 C31 C34 C38 178.7(3) . . . . ?
C31 C34 C35 C36 1.9(5) . . . . ?
C38 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C36 C33 -1.1(5) . . . . ?
C34 C35 C36 C39 178.4(3) . . . . ?
C32 C33 C36 C35 -0.2(5) . . . . ?
C32 C33 C36 C39 -179.8(3) . . . . ?
C33 C32 C37 O33 -6.6(5) . . . . ?
C31 C32 C37 O33 174.4(4) . . . . ?
C33 C32 C37 O34 172.8(4) . . . . ?
C31 C32 C37 O34 -6.1(5) . . . . ?
C35 C34 C38 O31 166.1(4) . . . . ?
C31 C34 C38 O31 -13.9(6) . . . . ?
C35 C34 C38 O32 -12.8(5) . . . . ?
C31 C34 C38 O32 167.2(3) . . . . ?
C35 C36 C39 N34 164.6(3) . . . . ?
C33 C36 C39 N34 -15.9(5) . . . . ?
C35 C36 C39 N31 -16.7(5) . . . . ?
C33 C36 C39 N31 162.9(3) . . . . ?
C44 C41 C42 C43 -0.7(5) . . . . ?
C44 C41 C42 C47 -179.8(3) . . . . ?
C41 C42 C43 C46 0.0(5) . . . . ?
C47 C42 C43 C46 179.1(3) . . . . ?
C42 C41 C44 C45 0.8(5) . . . . ?
C42 C41 C44 C48 -179.9(3) . . . . ?
C41 C44 C45 C46 -0.2(5) . . . . ?
C48 C44 C45 C46 -179.5(3) . . . . ?
C42 C43 C46 C45 0.6(5) . . . . ?
C42 C43 C46 C49 -179.1(3) . . . . ?
C44 C45 C46 C43 -0.5(5) . . . . ?
C44 C45 C46 C49 179.2(3) . . . . ?
C43 C42 C47 O42 -172.1(4) . . . . ?
C41 C42 C47 O42 7.0(6) . . . . ?
C43 C42 C47 O41 8.0(5) . . . . ?
C41 C42 C47 O41 -172.9(3) . . . . ?
C41 C44 C48 O44 -178.2(3) . . . . ?
C45 C44 C48 O44 1.1(5) . . . . ?
C41 C44 C48 O43 2.1(5) . . . . ?
C45 C44 C48 O43 -178.6(3) . . . . ?
C43 C46 C49 N44 -173.0(3) . . . . ?
C45 C46 C49 N44 7.3(5) . . . . ?
C43 C46 C49 N41 7.9(5) . . . . ?
C45 C46 C49 N41 -171.9(3) . . . . ?
C12 C13 N11 C14 0.0(7) . . . . ?
C12 C13 N11 Zn1 179.9(4) . . . . ?
C16 C14 N11 C13 0.5(6) . . . . ?
CC27 C14 N11 C13 -177.7(4) . . . . ?
C16 C14 N11 Zn1 -179.4(3) . . . . ?
CC27 C14 N11 Zn1 2.3(4) . . . . ?
C25 C26 N21 CC27 -0.5(6) . . . . ?
C25 C26 N21 Zn1 175.8(3) . . . . ?
C23 CC27 N21 C26 -1.6(6) . . . . ?
C14 CC27 N21 C26 176.8(4) . . . . ?
C23 CC27 N21 Zn1 -178.2(3) . . . . ?
C14 CC27 N21 Zn1 0.2(4) . . . . ?
N34 C39 N31 N32 0.4(4) . . . . ?
C36 C39 N31 N32 -178.5(3) . . . . ?
C39 N31 N32 N33 0.1(4) . . . . ?
C39 N31 N32 Zn1 156.8(2) . . . . ?
N31 N32 N33 N34 -0.6(4) . . . . ?
Zn1 N32 N33 N34 -158.1(2) . . . . ?
N32 N33 N34 C39 0.8(4) . . . . ?
N31 C39 N34 N33 -0.7(4) . . . . ?
C36 C39 N34 N33 178.2(3) . . . . ?
N44 C49 N41 N42 -0.8(4) . . . . ?
C46 C49 N41 N42 178.5(3) . . . . ?
C49 N41 N42 N43 0.6(4) . . . . ?
N41 N42 N43 N44 -0.2(4) . . . . ?
N41 N42 N43 Zn1 172.1(3) . . . . ?
N41 C49 N44 N43 0.6(4) . . . . ?
C46 C49 N44 N43 -178.6(3) . . . . ?
N42 N43 N44 C49 -0.3(4) . . . . ?
Zn1 N43 N44 C49 -172.3(2) . . . . ?

_refine_diff_density_max         1.075
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1504873'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C14 H11 Cd0.50 N5 O5'
_chemical_formula_sum            'C14 H11 Cd0.50 N5 O5'
_chemical_formula_weight         385.48

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'
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'
H H 0.0000 0.0000 '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                   6.536(3)
_cell_length_b                   8.817(4)
_cell_length_c                   13.687(7)
_cell_angle_alpha                93.640(6)
_cell_angle_beta                 97.775(4)
_cell_angle_gamma                98.916(8)
_cell_volume                     769.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2487
_cell_measurement_theta_min      2.3469
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7523
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6856
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3406
_reflns_number_gt                3309
_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    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect 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)+(0.0382P)²+0.0606P] 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         3406
_refine_ls_number_parameters     237
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.0000 0.5000 0.5000 0.02560(8) Uani 1 2 d S . P . .
O1W O -0.3000(2) 0.3665(2) 0.40206(11) 0.0375(4) Uani 1 1 d D . . . .
H1WA H -0.419(2) 0.391(3) 0.401(2) 0.056 Uiso 1 1 d D U . . .
H1WB H -0.277(4) 0.351(3) 0.3441(10) 0.056 Uiso 1 1 d D U . . .
O21 O 0.3392(2) 0.07140(19) 1.07567(12) 0.0387(4) Uani 1 1 d . . . . .
O22 O 0.3613(3) 0.0898(2) 0.91502(13) 0.0408(4) Uani 1 1 d . . . . .
O23 O -0.4155(3) 0.4283(2) 1.11986(13) 0.0409(4) Uani 1 1 d . . . . .
O24 O -0.2329(3) 0.2849(2) 1.21572(11) 0.0405(4) Uani 1 1 d . . . . .
N11 N 0.1436(3) 0.2658(2) 0.50736(14) 0.0337(4) Uani 1 1 d . . . . .
N21 N -0.0709(3) 0.3835(2) 0.70938(13) 0.0320(4) Uani 1 1 d . . . . .
N22 N -0.1601(3) 0.4602(2) 0.63819(12) 0.0314(4) Uani 1 1 d . . . . .
N23 N -0.3161(3) 0.5184(2) 0.66710(13) 0.0332(4) Uani 1 1 d . . . . .
N24 N -0.3332(3) 0.4816(2) 0.75927(12) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.2765(4) 0.0671(3) 0.4215(2) 0.0495(7) Uani 1 1 d . . . . .
H11A H 0.2686 0.0048 0.3632 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1427(4) 0.1741(3) 0.42692(19) 0.0463(6) Uani 1 1 d . . . . .
H12A H 0.0474 0.1817 0.3712 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2752(4) 0.2472(3) 0.58712(18) 0.0411(5) Uani 1 1 d . . . . .
H13A H 0.2738 0.3066 0.6456 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4141(4) 0.1436(3) 0.58721(19) 0.0427(6) Uani 1 1 d . . . . .
H14A H 0.5031 0.1350 0.6449 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4214(3) 0.0529(2) 0.50233(17) 0.0317(5) Uani 1 1 d . . . . .
C21 C 0.1025(3) 0.2026(2) 0.98203(15) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.0389(3) 0.2555(2) 0.89118(15) 0.0261(4) Uani 1 1 d . . . . .
H22A H 0.1079 0.2360 0.8378 0.031 Uiso 1 1 calc R U . . .
C23 C -0.1269(3) 0.3373(2) 0.87948(14) 0.0241(4) Uani 1 1 d . . . . .
C24 C -0.2309(3) 0.3635(2) 0.95936(14) 0.0240(4) Uani 1 1 d . . . . .
H24A H -0.3435 0.4167 0.9521 0.029 Uiso 1 1 calc R U . . .
C25 C -0.1668(3) 0.3101(2) 1.05057(14) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.0004(3) 0.2298(2) 1.06232(14) 0.0251(4) Uani 1 1 d . . . . .
H26A H 0.0434 0.1948 1.1232 0.030 Uiso 1 1 calc R U . . .
C27 C -0.2747(3) 0.3391(2) 1.13770(14) 0.0265(4) Uani 1 1 d . . . . .
C28 C 0.2805(3) 0.1156(2) 0.99131(15) 0.0273(4) Uani 1 1 d . . . . .
C29 C -0.1807(3) 0.3987(2) 0.78343(14) 0.0245(4) Uani 1 1 d . . . . .
H27A H -0.474(5) 0.437(4) 1.162(3) 0.065(11) Uiso 1 1 d . . . . .
H28A H 0.489(14) 0.031(10) 0.920(6) 0.31(5) 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 N22 2.3024(19) 2_566 ?
Cd1 N22 2.3025(19) . ?
Cd1 O1W 2.3238(18) 2_566 ?
Cd1 O1W 2.3238(17) . ?
Cd1 N11 2.3994(19) . ?
Cd1 N11 2.3994(19) 2_566 ?
O21 C28 1.271(2) . ?
O22 C28 1.256(3) . ?
O23 C27 1.309(2) . ?
O24 C27 1.213(2) . ?
N11 C12 1.323(3) . ?
N11 C13 1.331(3) . ?
N21 C29 1.330(3) . ?
N21 N22 1.341(2) . ?
N22 N23 1.305(2) . ?
N23 N24 1.337(2) . ?
N24 C29 1.343(2) . ?
C11 C15 1.381(3) . ?
C11 C12 1.387(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.378(3) . ?
C15 C15 1.497(4) 2_656 ?
C21 C26 1.388(3) . ?
C21 C22 1.389(3) . ?
C21 C28 1.485(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.389(3) . ?
C23 C29 1.473(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.389(3) . ?
C25 C27 1.493(3) . ?

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
N22 Cd1 N22 180.0 2_566 . ?
N22 Cd1 O1W 89.41(7) 2_566 2_566 ?
N22 Cd1 O1W 90.59(7) . 2_566 ?
N22 Cd1 O1W 90.59(7) 2_566 . ?
N22 Cd1 O1W 89.41(7) . . ?
O1W Cd1 O1W 180.00(8) 2_566 . ?
N22 Cd1 N11 86.60(7) 2_566 . ?
N22 Cd1 N11 93.40(7) . . ?
O1W Cd1 N11 90.28(7) 2_566 . ?
O1W Cd1 N11 89.72(7) . . ?
N22 Cd1 N11 93.40(7) 2_566 2_566 ?
N22 Cd1 N11 86.60(7) . 2_566 ?
O1W Cd1 N11 89.72(7) 2_566 2_566 ?
O1W Cd1 N11 90.28(7) . 2_566 ?
N11 Cd1 N11 180.0 . 2_566 ?
C12 N11 C13 116.78(19) . . ?
C12 N11 Cd1 121.74(15) . . ?
C13 N11 Cd1 119.03(15) . . ?
C29 N21 N22 104.30(16) . . ?
N23 N22 N21 110.75(16) . . ?
N23 N22 Cd1 129.88(13) . . ?
N21 N22 Cd1 118.71(13) . . ?
N22 N23 N24 108.43(15) . . ?
N23 N24 C29 105.50(16) . . ?
C15 C11 C12 120.2(2) . . ?
N11 C12 C11 123.3(2) . . ?
N11 C13 C14 123.1(2) . . ?
C15 C14 C13 120.4(2) . . ?
C14 C15 C11 115.97(19) . . ?
C14 C15 C15 122.0(2) . 2_656 ?
C11 C15 C15 122.0(3) . 2_656 ?
C26 C21 C22 120.46(17) . . ?
C26 C21 C28 120.75(17) . . ?
C22 C21 C28 118.80(18) . . ?
C23 C22 C21 120.54(18) . . ?
C24 C23 C22 119.19(17) . . ?
C24 C23 C29 122.23(17) . . ?
C22 C23 C29 118.54(18) . . ?
C23 C24 C25 120.17(17) . . ?
C26 C25 C24 120.50(18) . . ?
C26 C25 C27 118.54(16) . . ?
C24 C25 C27 120.96(17) . . ?
C21 C26 C25 119.13(17) . . ?
O24 C27 O23 124.91(19) . . ?
O24 C27 C25 122.50(18) . . ?
O23 C27 C25 112.59(17) . . ?
O22 C28 O21 124.58(18) . . ?
O22 C28 C21 117.67(17) . . ?
O21 C28 C21 117.74(18) . . ?
N21 C29 N24 111.02(17) . . ?
N21 C29 C23 122.15(17) . . ?
N24 C29 C23 126.75(17) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1975825'
loop_
_audit_author_name
_audit_author_address
'Rong Li'
;Hubei University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C21 H14 Cd N6 O5'
_chemical_formula_sum            'C21 H14 Cd N6 O5'
_chemical_formula_weight         542.78

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.1727(10)
_cell_length_b                   6.8735(3)
_cell_length_c                   19.5674(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.442(3)
_cell_angle_gamma                90
_cell_volume                     4060.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13724
_cell_measurement_theta_min      3.0340
_cell_measurement_theta_max      30.5930

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17746
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         30.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5485
_reflns_number_gt                4962
_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    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0296P)²+2.4925P] 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         5485
_refine_ls_number_parameters     308
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_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 0.37501(2) 0.63959(2) 0.57670(2) 0.02181(4) Uani 1 1 d . . . . .
C11 C 0.33277(5) 0.6863(2) 0.40291(8) 0.0301(3) Uani 1 1 d . . . . .
H11A H 0.3065 0.6576 0.4153 0.036 Uiso 1 1 calc R U . . .
C12 C 0.33064(6) 0.7282(3) 0.33211(9) 0.0388(4) Uani 1 1 d . . . . .
H12A H 0.3036 0.7305 0.2987 0.047 Uiso 1 1 calc R U . . .
C13 C 0.36891(7) 0.7656(3) 0.31307(9) 0.0441(4) Uani 1 1 d . . . . .
H13A H 0.3682 0.7925 0.2662 0.053 Uiso 1 1 calc R U . . .
C14 C 0.40944(6) 0.7635(3) 0.36414(9) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.40857(5) 0.7232(2) 0.43476(8) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.45110(7) 0.7977(3) 0.34771(12) 0.0522(5) Uani 1 1 d . . . . .
H16A H 0.4517 0.8235 0.3013 0.063 Uiso 1 1 calc R U . . .
C17 C 0.48883(7) 0.7932(3) 0.39766(13) 0.0550(6) Uani 1 1 d . . . . .
H17A H 0.5154 0.8146 0.3853 0.066 Uiso 1 1 calc R U . . .
C18 C 0.48968(6) 0.7561(3) 0.47030(11) 0.0425(4) Uani 1 1 d . . . . .
C19 C 0.44941(5) 0.7214(2) 0.48944(9) 0.0321(3) Uani 1 1 d . . . . .
C20 C 0.52863(6) 0.7519(3) 0.52439(13) 0.0538(5) Uani 1 1 d . . . . .
H20A H 0.5558 0.7728 0.5139 0.065 Uiso 1 1 calc R U . . .
C21 C 0.52715(6) 0.7174(3) 0.59211(13) 0.0540(5) Uani 1 1 d . . . . .
H21A H 0.5530 0.7156 0.6282 0.065 Uiso 1 1 calc R U . . .
C22 C 0.48551(6) 0.6842(3) 0.60677(11) 0.0433(4) Uani 1 1 d . . . . .
H22A H 0.4846 0.6602 0.6532 0.052 Uiso 1 1 calc R U . . .
C23 C 0.17602(5) 0.2498(2) 0.69899(8) 0.0283(3) Uani 1 1 d . . . . .
C24 C 0.15915(5) 0.3056(2) 0.57025(7) 0.0231(3) Uani 1 1 d . . . . .
H24A H 0.1311 0.2555 0.5674 0.028 Uiso 1 1 calc R U . . .
C25 C 0.17002(4) 0.37227(19) 0.50961(7) 0.0204(3) Uani 1 1 d . . . . .
C26 C 0.21201(4) 0.4485(2) 0.51412(7) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.2192 0.4949 0.4737 0.026 Uiso 1 1 calc R U . . .
C27 C 0.24333(4) 0.4557(2) 0.57889(7) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.23244(5) 0.3866(2) 0.63931(7) 0.0245(3) Uani 1 1 d . . . . .
H28A H 0.2534 0.3891 0.6825 0.029 Uiso 1 1 calc R U . . .
C29 C 0.19002(5) 0.3135(2) 0.63505(7) 0.0235(3) Uani 1 1 d . . . . .
C30 C 0.13714(4) 0.36627(19) 0.44076(7) 0.0195(2) Uani 1 1 d . . . . .
C31 C 0.28851(4) 0.5385(2) 0.58224(7) 0.0239(3) Uani 1 1 d . . . . .
N11 N 0.37032(4) 0.68539(19) 0.45333(7) 0.0256(2) Uani 1 1 d . . . . .
N12 N 0.44790(4) 0.6859(2) 0.55723(8) 0.0318(3) Uani 1 1 d . . . . .
N13 N 0.12457(4) 0.52221(18) 0.40003(6) 0.0250(2) Uani 1 1 d . . . . .
N14 N 0.09527(4) 0.45559(19) 0.34157(6) 0.0295(3) Uani 1 1 d . . . . .
N15 N 0.09072(4) 0.26851(19) 0.34735(6) 0.0271(3) Uani 1 1 d . . . . .
N16 N 0.11660(4) 0.20652(19) 0.40983(6) 0.0231(2) Uani 1 1 d . . . . .
O1W O 0.41472(4) 0.62808(19) 0.70039(7) 0.0387(3) Uani 1 1 d D . . . .
H1WA H 0.4014(7) 0.682(3) 0.7276(11) 0.058 Uiso 1 1 d D U . . .
H1WB H 0.4159(8) 0.5093(15) 0.7113(12) 0.058 Uiso 1 1 d D U . . .
O11 O 0.20941(4) 0.2276(3) 0.75500(6) 0.0491(4) Uani 1 1 d . . . . .
O12 O 0.13753(4) 0.2215(2) 0.69880(6) 0.0395(3) Uani 1 1 d . . . . .
O13 O 0.29967(3) 0.56503(19) 0.52626(6) 0.0328(2) Uani 1 1 d . . . . .
O14 O 0.31453(4) 0.5758(2) 0.64164(6) 0.0405(3) Uani 1 1 d . . . . .
H1 H 0.2016(8) 0.183(3) 0.7882(13) 0.052(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 O13 2.3656(11) . ?
Cd1 N13 2.3683(12) 7_566 ?
Cd1 N16 2.4006(13) 7_556 ?
Cd1 N11 2.4023(12) . ?
Cd1 N12 2.4168(13) . ?
Cd1 O1W 2.4295(13) . ?
Cd1 O14 2.5605(11) . ?
C11 N11 1.329(2) . ?
C11 C12 1.400(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.360(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.402(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.416(2) . ?
C14 C16 1.433(3) . ?
C15 N11 1.3558(18) . ?
C15 C19 1.444(2) . ?
C16 C17 1.329(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.438(3) . ?
C17 H17A 0.9300 . ?
C18 C20 1.398(3) . ?
C18 C19 1.417(2) . ?
C19 N12 1.361(2) . ?
C20 C21 1.358(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.416(3) . ?
C21 H21A 0.9300 . ?
C22 N12 1.322(2) . ?
C22 H22A 0.9300 . ?
C23 O12 1.2147(18) . ?
C23 O11 1.3185(18) . ?
C23 C29 1.4900(19) . ?
C24 C29 1.3884(19) . ?
C24 C25 1.3903(19) . ?
C24 H24A 0.9300 . ?
C25 C26 1.3924(18) . ?
C25 C30 1.4759(18) . ?
C26 C27 1.3945(18) . ?
C26 H26A 0.9300 . ?
C27 C28 1.3922(19) . ?
C27 C31 1.5053(18) . ?
C28 C29 1.3977(19) . ?
C28 H28A 0.9300 . ?
C30 N13 1.3348(18) . ?
C30 N16 1.3375(18) . ?
C31 O13 1.2426(17) . ?
C31 O14 1.2666(17) . ?
N13 N14 1.3532(16) . ?
N13 Cd1 2.3683(12) 7_566 ?
N14 N15 1.3017(19) . ?
N15 N16 1.3547(16) . ?
N16 Cd1 2.4006(13) 7_556 ?
O1W H1WA 0.837(9) . ?
O1W H1WB 0.843(9) . ?
O11 H1 0.81(2) . ?

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
O13 Cd1 N13 104.48(4) . 7_566 ?
O13 Cd1 N16 84.30(4) . 7_556 ?
N13 Cd1 N16 163.01(4) 7_566 7_556 ?
O13 Cd1 N11 78.69(4) . . ?
N13 Cd1 N11 93.48(4) 7_566 . ?
N16 Cd1 N11 102.59(4) 7_556 . ?
O13 Cd1 N12 146.86(4) . . ?
N13 Cd1 N12 86.60(5) 7_566 . ?
N16 Cd1 N12 93.84(4) 7_556 . ?
N11 Cd1 N12 69.41(5) . . ?
O13 Cd1 O1W 127.93(4) . . ?
N13 Cd1 O1W 82.15(4) 7_566 . ?
N16 Cd1 O1W 81.02(4) 7_556 . ?
N11 Cd1 O1W 153.32(5) . . ?
N12 Cd1 O1W 84.03(5) . . ?
O13 Cd1 O14 52.60(3) . . ?
N13 Cd1 O14 92.41(5) 7_566 . ?
N16 Cd1 O14 81.33(4) 7_556 . ?
N11 Cd1 O14 130.79(4) . . ?
N12 Cd1 O14 159.77(4) . . ?
O1W Cd1 O14 75.83(4) . . ?
N11 C11 C12 123.44(15) . . ?
N11 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C13 C12 C11 118.79(17) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 119.92(16) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 117.68(15) . . ?
C13 C14 C16 122.98(17) . . ?
C15 C14 C16 119.33(18) . . ?
N11 C15 C14 122.08(15) . . ?
N11 C15 C19 118.13(14) . . ?
C14 C15 C19 119.79(14) . . ?
C17 C16 C14 121.10(19) . . ?
C17 C16 H16A 119.4 . . ?
C14 C16 H16A 119.4 . . ?
C16 C17 C18 121.73(17) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C20 C18 C19 117.12(18) . . ?
C20 C18 C17 123.41(18) . . ?
C19 C18 C17 119.47(18) . . ?
N12 C19 C18 122.42(16) . . ?
N12 C19 C15 119.02(13) . . ?
C18 C19 C15 118.56(16) . . ?
C21 C20 C18 120.53(17) . . ?
C21 C20 H20A 119.7 . . ?
C18 C20 H20A 119.7 . . ?
C20 C21 C22 118.79(18) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N12 C22 C21 122.7(2) . . ?
N12 C22 H22A 118.7 . . ?
C21 C22 H22A 118.6 . . ?
O12 C23 O11 123.95(14) . . ?
O12 C23 C29 122.71(13) . . ?
O11 C23 C29 113.34(13) . . ?
C29 C24 C25 120.37(13) . . ?
C29 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C26 119.69(12) . . ?
C24 C25 C30 120.56(12) . . ?
C26 C25 C30 119.74(12) . . ?
C25 C26 C27 120.32(12) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C28 C27 C26 119.75(12) . . ?
C28 C27 C31 121.03(12) . . ?
C26 C27 C31 119.22(12) . . ?
C27 C28 C29 119.95(13) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C24 C29 C28 119.90(13) . . ?
C24 C29 C23 118.29(13) . . ?
C28 C29 C23 121.76(13) . . ?
N13 C30 N16 110.67(12) . . ?
N13 C30 C25 123.80(12) . . ?
N16 C30 C25 125.53(12) . . ?
O13 C31 O14 121.54(13) . . ?
O13 C31 C27 118.80(12) . . ?
O14 C31 C27 119.64(12) . . ?
C11 N11 C15 118.07(13) . . ?
C11 N11 Cd1 124.62(10) . . ?
C15 N11 Cd1 117.21(10) . . ?
C22 N12 C19 118.44(15) . . ?
C22 N12 Cd1 125.45(13) . . ?
C19 N12 Cd1 116.09(10) . . ?
C30 N13 N14 105.59(12) . . ?
C30 N13 Cd1 133.36(9) . 7_566 ?
N14 N13 Cd1 117.70(9) . 7_566 ?
N15 N14 N13 109.03(11) . . ?
N14 N15 N16 109.62(11) . . ?
C30 N16 N15 105.09(12) . . ?
C30 N16 Cd1 137.49(9) . 7_556 ?
N15 N16 Cd1 115.78(9) . 7_556 ?
Cd1 O1W H1WA 114.1(17) . . ?
Cd1 O1W H1WB 105.2(16) . . ?
H1WA O1W H1WB 105.1(17) . . ?
C23 O11 H1 112.2(17) . . ?
C31 O13 Cd1 97.54(9) . . ?
C31 O14 Cd1 87.80(8) . . ?

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
N11 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C16 178.76(19) . . . . ?
C13 C14 C15 N11 0.8(3) . . . . ?
C16 C14 C15 N11 -178.52(17) . . . . ?
C13 C14 C15 C19 -179.34(16) . . . . ?
C16 C14 C15 C19 1.4(3) . . . . ?
C13 C14 C16 C17 -179.6(2) . . . . ?
C15 C14 C16 C17 -0.3(3) . . . . ?
C14 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C20 -179.4(2) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C20 C18 C19 N12 0.2(3) . . . . ?
C17 C18 C19 N12 -179.82(17) . . . . ?
C20 C18 C19 C15 -179.52(17) . . . . ?
C17 C18 C19 C15 0.4(3) . . . . ?
N11 C15 C19 N12 -1.3(2) . . . . ?
C14 C15 C19 N12 178.84(15) . . . . ?
N11 C15 C19 C18 178.47(15) . . . . ?
C14 C15 C19 C18 -1.4(2) . . . . ?
C19 C18 C20 C21 -0.5(3) . . . . ?
C17 C18 C20 C21 179.5(2) . . . . ?
C18 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 N12 -0.2(3) . . . . ?
C29 C24 C25 C26 -0.4(2) . . . . ?
C29 C24 C25 C30 -179.28(13) . . . . ?
C24 C25 C26 C27 0.9(2) . . . . ?
C30 C25 C26 C27 179.76(12) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C25 C26 C27 C31 179.88(13) . . . . ?
C26 C27 C28 C29 -1.1(2) . . . . ?
C31 C27 C28 C29 178.88(13) . . . . ?
C25 C24 C29 C28 -0.8(2) . . . . ?
C25 C24 C29 C23 176.91(14) . . . . ?
C27 C28 C29 C24 1.6(2) . . . . ?
C27 C28 C29 C23 -176.06(14) . . . . ?
O12 C23 C29 C24 -12.1(2) . . . . ?
O11 C23 C29 C24 167.81(15) . . . . ?
O12 C23 C29 C28 165.52(16) . . . . ?
O11 C23 C29 C28 -14.5(2) . . . . ?
C24 C25 C30 N13 123.37(15) . . . . ?
C26 C25 C30 N13 -55.47(19) . . . . ?
C24 C25 C30 N16 -58.1(2) . . . . ?
C26 C25 C30 N16 123.11(15) . . . . ?
C28 C27 C31 O13 166.87(14) . . . . ?
C26 C27 C31 O13 -13.1(2) . . . . ?
C28 C27 C31 O14 -11.7(2) . . . . ?
C26 C27 C31 O14 168.29(14) . . . . ?
C12 C11 N11 C15 -1.4(2) . . . . ?
C12 C11 N11 Cd1 174.88(13) . . . . ?
C14 C15 N11 C11 0.2(2) . . . . ?
C19 C15 N11 C11 -179.73(15) . . . . ?
C14 C15 N11 Cd1 -176.39(12) . . . . ?
C19 C15 N11 Cd1 3.72(18) . . . . ?
C21 C22 N12 C19 -0.1(3) . . . . ?
C21 C22 N12 Cd1 -178.30(15) . . . . ?
C18 C19 N12 C22 0.1(3) . . . . ?
C15 C19 N12 C22 179.84(16) . . . . ?
C18 C19 N12 Cd1 178.47(13) . . . . ?
C15 C19 N12 Cd1 -1.80(19) . . . . ?
N16 C30 N13 N14 -0.26(16) . . . . ?
C25 C30 N13 N14 178.50(13) . . . . ?
N16 C30 N13 Cd1 157.76(10) . . . 7_566 ?
C25 C30 N13 Cd1 -23.5(2) . . . 7_566 ?
C30 N13 N14 N15 -0.08(16) . . . . ?
Cd1 N13 N14 N15 -162.19(9) 7_566 . . . ?
N13 N14 N15 N16 0.39(16) . . . . ?
N13 C30 N16 N15 0.49(15) . . . . ?
C25 C30 N16 N15 -178.25(13) . . . . ?
N13 C30 N16 Cd1 164.37(10) . . . 7_556 ?
C25 C30 N16 Cd1 -14.4(2) . . . 7_556 ?
N14 N15 N16 C30 -0.53(15) . . . . ?
N14 N15 N16 Cd1 -168.51(9) . . . 7_556 ?
O14 C31 O13 Cd1 7.70(17) . . . . ?
C27 C31 O13 Cd1 -170.84(11) . . . . ?
O13 C31 O14 Cd1 -7.05(16) . . . . ?
C27 C31 O14 Cd1 171.47(12) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

