# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2031778'
loop_
_audit_author_name
_audit_author_address
'Yan-Qin Wang'
;Inner Mongolia University
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cd N O'
_chemical_formula_weight         155.43

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           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                   11.0248(8)
_cell_length_b                   13.2191(10)
_cell_length_c                   14.1609(11)
_cell_angle_alpha                117.1500(10)
_cell_angle_beta                 102.4070(10)
_cell_angle_gamma                100.6180(10)
_cell_volume                     1696.2(2)
_cell_formula_units_Z            20
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3478
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.183
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10385
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7447
_reflns_number_gt                5838
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7447
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.3293
_refine_ls_wR_factor_gt          0.3029
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_restrained_S_all      1.341
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.012

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 0.22608(5) 0.70722(4) 0.13628(4) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.1272(6) 0.5504(5) -0.0578(4) 0.0396(14) Uani 1 1 d . . . . .
N2 N 0.3036(7) 0.3413(6) 0.3870(5) 0.0314(14) Uani 1 1 d . . . . .
O2 O 0.1812(7) 0.7357(6) -0.0152(5) 0.0469(16) Uani 1 1 d . . . . .
N3 N 0.2694(7) -0.0882(6) 0.2537(5) 0.0352(15) Uani 1 1 d . . . . .
O3 O 0.0148(7) 0.6892(6) 0.1454(7) 0.0535(18) Uani 1 1 d . . . . .
H3A H -0.0335 0.7165 0.1051 0.080 Uiso 1 1 d R U . . .
H3B H 0.0134 0.7385 0.2175 0.080 Uiso 1 1 d R U . . .
N1 N 0.2380(7) 0.6134(6) 0.2362(6) 0.0355(15) Uani 1 1 d . . . . .
N4 N 0.4483(7) 0.7318(6) 1.1668(5) 0.0365(16) Uani 1 1 d . . . . .
C13 C 0.3166(8) 0.4609(7) 0.4445(7) 0.0305(16) Uani 1 1 d . . . . .
C14 C 0.3530(8) 0.5270(7) 0.5593(6) 0.0328(17) Uani 1 1 d . . . . .
H14 H 0.3597 0.6078 0.5953 0.039 Uiso 1 1 calc R U . . .
N5 N 0.5246(8) 0.7956(7) 1.2752(6) 0.0452(18) Uani 1 1 d . . . . .
C18 C 0.3111(8) 0.1588(7) 0.3817(6) 0.0328(17) Uani 1 1 d . . . . .
C1 C 0.0222(9) 0.5184(9) -0.4385(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.3804(8) 0.4726(7) 0.6239(6) 0.0315(16) Uani 1 1 d . . . . .
C10 C 0.2885(8) 0.5131(7) 0.3730(6) 0.0292(15) Uani 1 1 d . . . . .
C17 C 0.3268(9) 0.2891(7) 0.4481(6) 0.0350(17) Uani 1 1 d . . . . .
C23 C 0.4168(9) 0.5400(7) 0.7488(6) 0.0348(18) Uani 1 1 d . . . . .
N6 N 0.6451(8) 0.8294(8) 1.2823(6) 0.054(2) Uani 1 1 d . . . . .
N7 N 0.6502(8) 0.7897(8) 1.1758(7) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.0938(8) 0.5848(8) -0.2114(6) 0.0396(19) Uani 1 1 d . . . . .
C19 C 0.3780(9) 0.1041(7) 0.4274(7) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.4372 0.1485 0.5010 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1353(8) 0.6242(8) -0.0872(7) 0.0373(18) Uani 1 1 d . . . . .
C29 C 0.5304(8) 0.7327(7) 1.1086(6) 0.0342(17) Uani 1 1 d . . . . .
C27 C 0.4124(9) 0.5466(7) 0.9208(6) 0.0358(18) Uani 1 1 d . . . . .
H27 H 0.3838 0.5070 0.9559 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4883(8) 0.6655(7) 0.9837(6) 0.0330(17) Uani 1 1 d . . . . .
C16 C 0.3706(9) 0.3529(7) 0.5657(6) 0.0344(17) Uani 1 1 d . . . . .
H16 H 0.3933 0.3149 0.6049 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0671(9) 0.4692(9) -0.2926(7) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.0711 0.4113 -0.2731 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2305(11) 0.0907(8) 0.2704(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.1896 0.1260 0.2351 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2111(10) -0.0340(8) 0.2108(7) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.1534 -0.0799 0.1366 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2529(10) 0.4453(8) 0.2550(7) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.2434 0.3639 0.2196 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3549(11) -0.0212(8) 0.3599(7) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.4006 -0.0581 0.3902 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3786(9) 0.4856(7) 0.8036(6) 0.0345(17) Uani 1 1 d . . . . .
H28 H 0.3280 0.4048 0.7616 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2923(10) 0.6306(8) 0.4180(8) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.3111 0.6797 0.4953 0.052 Uiso 1 1 calc R U . . .
C1AA C 0.2672(11) 0.6760(8) 0.3457(8) 0.050(2) Uani 1 1 d . . . . .
H1AA H 0.2718 0.7563 0.3782 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0333(10) 0.4369(9) -0.4063(7) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.0180 0.3577 -0.4611 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4952(10) 0.6626(7) 0.8121(7) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.5227 0.7016 0.7762 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2323(10) 0.4962(8) 0.1920(7) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.2132 0.4490 0.1145 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5301(10) 0.7231(8) 0.9286(7) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.5823 0.8035 0.9711 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0419(15) 0.6343(10) -0.3561(8) 0.076(4) Uani 1 1 d . . . . .
H2 H 0.0309 0.6902 -0.3769 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0777(15) 0.6698(9) -0.2434(8) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.0911 0.7487 -0.1890 0.086 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 N1 2.267(6) . ?
Cd1 O2 2.311(6) . ?
Cd1 N3 2.321(7) 1_565 ?
Cd1 N4 2.327(7) 1_554 ?
Cd1 O3 2.335(7) . ?
Cd1 O1 2.392(5) . ?
Cd1 C7 2.699(8) . ?
O1 C7 1.220(11) . ?
N2 C17 1.343(10) . ?
N2 C13 1.369(10) . ?
O2 C7 1.265(11) . ?
N3 C21 1.301(11) . ?
N3 C20 1.343(11) . ?
N3 Cd1 2.321(7) 1_545 ?
O3 H3A 0.9307 . ?
O3 H3B 0.9337 . ?
N1 C1AA 1.307(11) . ?
N1 C8 1.363(11) . ?
N4 N5 1.333(9) . ?
N4 C29 1.350(11) . ?
N4 Cd1 2.327(7) 1_556 ?
C13 C14 1.365(11) . ?
C13 C10 1.475(10) . ?
C14 C15 1.416(10) . ?
C14 H14 0.9300 . ?
N5 N6 1.288(12) . ?
C18 C22 1.375(11) . ?
C18 C19 1.379(12) . ?
C18 C17 1.492(11) . ?
C1 C6 1.364(14) . ?
C1 C2 1.375(15) . ?
C1 C1 1.510(13) 2_564 ?
C15 C16 1.379(11) . ?
C15 C23 1.487(10) . ?
C10 C11 1.372(11) . ?
C10 C9 1.404(11) . ?
C17 C16 1.393(10) . ?
C23 C28 1.354(11) . ?
C23 C24 1.415(11) . ?
N6 N7 1.371(11) . ?
N7 C29 1.288(11) . ?
C4 C5 1.352(13) . ?
C4 C3 1.414(14) . ?
C4 C7 1.519(10) . ?
C19 C20 1.421(11) . ?
C19 H19 0.9300 . ?
C29 C26 1.481(10) . ?
C27 C26 1.371(12) . ?
C27 C28 1.394(10) . ?
C27 H27 0.9300 . ?
C26 C25 1.404(12) . ?
C16 H16 0.9300 . ?
C5 C6 1.403(11) . ?
C5 H5 0.9300 . ?
C22 C21 1.413(12) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C9 C8 1.347(12) . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C11 C1AA 1.410(12) . ?
C11 H11 0.9300 . ?
C1AA H1AA 0.9300 . ?
C6 H6 0.9300 . ?
C24 C25 1.385(12) . ?
C24 H24 0.9300 . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C2 C3 1.379(13) . ?
C2 H2 0.9300 . ?
C3 H3 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
N1 Cd1 O2 160.4(2) . . ?
N1 Cd1 N3 111.1(2) . 1_565 ?
O2 Cd1 N3 88.0(2) . 1_565 ?
N1 Cd1 N4 86.1(3) . 1_554 ?
O2 Cd1 N4 97.9(2) . 1_554 ?
N3 Cd1 N4 91.9(3) 1_565 1_554 ?
N1 Cd1 O3 83.8(3) . . ?
O2 Cd1 O3 94.1(3) . . ?
N3 Cd1 O3 84.9(3) 1_565 . ?
N4 Cd1 O3 167.5(3) 1_554 . ?
N1 Cd1 O1 105.7(2) . . ?
O2 Cd1 O1 54.7(2) . . ?
N3 Cd1 O1 141.4(2) 1_565 . ?
N4 Cd1 O1 102.1(2) 1_554 . ?
O3 Cd1 O1 87.8(2) . . ?
N1 Cd1 C7 132.6(3) . . ?
O2 Cd1 C7 27.9(2) . . ?
N3 Cd1 C7 115.4(3) 1_565 . ?
N4 Cd1 C7 100.8(2) 1_554 . ?
O3 Cd1 C7 91.5(3) . . ?
O1 Cd1 C7 26.9(2) . . ?
C7 O1 Cd1 90.8(5) . . ?
C17 N2 C13 117.4(6) . . ?
C7 O2 Cd1 93.4(5) . . ?
C21 N3 C20 118.0(7) . . ?
C21 N3 Cd1 117.1(5) . 1_545 ?
C20 N3 Cd1 124.8(6) . 1_545 ?
Cd1 O3 H3A 113.3 . . ?
Cd1 O3 H3B 113.7 . . ?
H3A O3 H3B 100.4 . . ?
C1AA N1 C8 115.7(7) . . ?
C1AA N1 Cd1 119.6(6) . . ?
C8 N1 Cd1 124.1(6) . . ?
N5 N4 C29 105.4(7) . . ?
N5 N4 Cd1 114.5(5) . 1_556 ?
C29 N4 Cd1 136.4(5) . 1_556 ?
C14 C13 N2 122.4(7) . . ?
C14 C13 C10 122.5(7) . . ?
N2 C13 C10 115.0(7) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N6 N5 N4 109.2(7) . . ?
C22 C18 C19 118.4(8) . . ?
C22 C18 C17 119.6(7) . . ?
C19 C18 C17 122.1(7) . . ?
C6 C1 C2 117.9(7) . . ?
C6 C1 C1 121.5(11) . 2_564 ?
C2 C1 C1 120.3(12) . 2_564 ?
C16 C15 C14 117.1(7) . . ?
C16 C15 C23 120.8(7) . . ?
C14 C15 C23 122.0(7) . . ?
C11 C10 C9 115.9(7) . . ?
C11 C10 C13 121.7(7) . . ?
C9 C10 C13 122.4(7) . . ?
N2 C17 C16 122.9(7) . . ?
N2 C17 C18 115.4(7) . . ?
C16 C17 C18 121.6(7) . . ?
C28 C23 C24 119.2(7) . . ?
C28 C23 C15 121.3(7) . . ?
C24 C23 C15 119.5(8) . . ?
N5 N6 N7 109.0(7) . . ?
C29 N7 N6 105.5(8) . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 C7 121.4(8) . . ?
C3 C4 C7 119.4(8) . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
O1 C7 O2 121.1(8) . . ?
O1 C7 C4 120.9(8) . . ?
O2 C7 C4 118.0(8) . . ?
O1 C7 Cd1 62.4(4) . . ?
O2 C7 Cd1 58.7(4) . . ?
C4 C7 Cd1 175.5(6) . . ?
N7 C29 N4 110.8(7) . . ?
N7 C29 C26 125.0(8) . . ?
N4 C29 C26 123.8(8) . . ?
C26 C27 C28 119.4(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 C29 121.2(7) . . ?
C25 C26 C29 119.6(8) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C18 C22 C21 118.7(8) . . ?
C18 C22 H22 120.6 . . ?
C21 C22 H22 120.7 . . ?
N3 C21 C22 123.8(8) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N3 C20 C19 122.2(8) . . ?
N3 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C23 C28 C27 122.3(8) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C10 C11 C1AA 119.1(8) . . ?
C10 C11 H11 120.5 . . ?
C1AA C11 H11 120.5 . . ?
N1 C1AA C11 124.7(8) . . ?
N1 C1AA H1AA 117.6 . . ?
C11 C1AA H1AA 117.6 . . ?
C1 C6 C5 121.8(9) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C9 C8 N1 123.3(8) . . ?
C9 C8 H8 118.4 . . ?
N1 C8 H8 118.4 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C3 C2 C1 121.8(10) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?

_refine_diff_density_max         5.106
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.335

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2031783'
loop_
_audit_author_name
_audit_author_address
'Yan-Qin Wang'
;Inner Mongolia University
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cd N O'
_chemical_formula_weight         155.43

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           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                   9.5327(6)
_cell_length_b                   10.2308(7)
_cell_length_c                   18.6797(12)
_cell_angle_alpha                82.8490(10)
_cell_angle_beta                 76.5790(10)
_cell_angle_gamma                73.1260(10)
_cell_volume                     1692.54(19)
_cell_formula_units_Z            20
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.50

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10271
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.123
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7401
_reflns_number_gt                6421
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1057P)²+4.4798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7401
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 -0.19534(4) 0.81556(3) 1.17607(2) 0.02201(13) Uani 1 1 d . . . . .
Cd2 Cd 0.49541(4) 0.33828(4) 0.84261(2) 0.03053(14) Uani 1 1 d . . . . .
O5 O 0.3351(4) 0.1878(4) 0.9132(2) 0.0296(8) Uani 1 1 d . . . . .
O4 O -0.0771(4) 0.6092(4) 1.1397(2) 0.0336(8) Uani 1 1 d . . . . .
O1 O 0.0251(5) -0.0947(4) 1.1110(3) 0.0405(10) Uani 1 1 d . . . . .
O6 O 0.3435(4) 0.3763(4) 0.9562(2) 0.0352(9) Uani 1 1 d . . . . .
O3 O -0.2673(4) 0.5203(4) 1.1928(2) 0.0371(9) Uani 1 1 d . . . . .
O2 O -0.2053(5) 0.0346(4) 1.1393(3) 0.0407(10) Uani 1 1 d . . . . .
N2 N 0.9067(5) 0.6805(5) 0.5501(2) 0.0309(9) Uani 1 1 d . . . . .
N3 N 0.9061(5) 0.7654(5) 0.2820(2) 0.0328(10) Uani 1 1 d . . . . .
C4 C -0.0522(5) 0.3855(5) 1.1138(2) 0.0225(9) Uani 1 1 d . . . . .
N6 N 1.5200(5) 1.2101(5) 0.7451(3) 0.0370(11) Uani 1 1 d . . . . .
N7 N 1.4259(5) 1.1355(5) 0.7428(2) 0.0311(10) Uani 1 1 d . . . . .
N1 N 0.6292(5) 0.4766(5) 0.7747(3) 0.0323(10) Uani 1 1 d . . . . .
C6 C 0.0796(5) 0.3846(5) 1.0614(3) 0.0234(9) Uani 1 1 d . . . . .
H6 H 0.1147 0.4621 1.0523 0.028 Uiso 1 1 calc R U . . .
C3 C -0.1012(5) 0.2677(5) 1.1280(3) 0.0247(9) Uani 1 1 d . . . . .
H3 H -0.1910 0.2683 1.1609 0.030 Uiso 1 1 calc R U . . .
C1 C -0.0666(6) 0.0205(5) 1.1146(3) 0.0274(10) Uani 1 1 d . . . . .
C9 C 0.2876(6) 0.2774(5) 0.9619(3) 0.0252(9) Uani 1 1 d . . . . .
C15 C 0.9178(6) 0.6804(6) 0.6204(3) 0.0316(11) Uani 1 1 d . . . . .
C27 C 1.3548(7) 0.8867(6) 0.6970(3) 0.0366(12) Uani 1 1 d . . . . .
H27 H 1.3812 0.8638 0.7428 0.044 Uiso 1 1 calc R U . . .
C25 C 1.2301(6) 0.8488(6) 0.6055(3) 0.0296(11) Uani 1 1 d . . . . .
C26 C 1.2701(7) 0.8162(6) 0.6743(3) 0.0356(12) Uani 1 1 d . . . . .
H26 H 1.2396 0.7465 0.7052 0.043 Uiso 1 1 calc R U . . .
C17 C 1.1216(6) 0.7865(6) 0.5857(3) 0.0304(11) Uani 1 1 d . . . . .
C8 C 0.1126(6) 0.1491(5) 1.0404(3) 0.0251(9) Uani 1 1 d . . . . .
H8 H 0.1681 0.0700 1.0166 0.030 Uiso 1 1 calc R U . . .
C28 C 1.4008(6) 0.9932(6) 0.6507(3) 0.0328(12) Uani 1 1 d . . . . .
C23 C 0.8569(7) 0.6792(6) 0.3354(3) 0.0375(12) Uani 1 1 d . . . . .
H23 H 0.7977 0.6287 0.3253 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1582(5) 0.2686(5) 1.0231(2) 0.0226(9) Uani 1 1 d . . . . .
C12 C 0.8137(6) 0.6162(6) 0.6759(3) 0.0323(11) Uani 1 1 d . . . . .
C18 C 1.1115(6) 0.7843(6) 0.5132(3) 0.0329(11) Uani 1 1 d . . . . .
H18 H 1.1773 0.8167 0.4750 0.039 Uiso 1 1 calc R U . . .
C2 C -0.0163(5) 0.1489(5) 1.0932(3) 0.0241(9) Uani 1 1 d . . . . .
N4 N 1.5969(7) 1.1144(8) 0.6409(4) 0.066(2) Uani 1 1 d . . . . .
C16 C 1.0214(7) 0.7339(6) 0.6402(3) 0.0348(12) Uani 1 1 d . . . . .
H16 H 1.0237 0.7345 0.6896 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8903(7) 0.6619(6) 0.4048(3) 0.0365(12) Uani 1 1 d . . . . .
H24 H 0.8546 0.6005 0.4403 0.044 Uiso 1 1 calc R U . . .
C30 C 1.2842(6) 0.9476(6) 0.5587(3) 0.0339(11) Uani 1 1 d . . . . .
H30 H 1.2634 0.9668 0.5117 0.041 Uiso 1 1 calc R U . . .
C29 C 1.3693(6) 1.0180(6) 0.5814(3) 0.0358(12) Uani 1 1 d . . . . .
H29 H 1.4056 1.0831 0.5491 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1403(6) 0.5140(5) 1.1521(3) 0.0259(10) Uani 1 1 d . . . . .
C19 C 1.0008(6) 0.7326(5) 0.4974(3) 0.0283(10) Uani 1 1 d . . . . .
C31 C 1.4753(6) 1.0796(6) 0.6777(3) 0.0343(12) Uani 1 1 d . . . . .
C21 C 1.0323(6) 0.8228(7) 0.3654(3) 0.0358(12) Uani 1 1 d . . . . .
H21 H 1.0937 0.8729 0.3737 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9782(6) 0.7376(6) 0.4210(3) 0.0307(11) Uani 1 1 d . . . . .
N5 N 1.6222(7) 1.1973(8) 0.6851(4) 0.068(2) Uani 1 1 d . . . . .
C22 C 0.9951(6) 0.8340(7) 0.2969(3) 0.0364(12) Uani 1 1 d . . . . .
H22 H 1.0335 0.8915 0.2599 0.044 Uiso 1 1 calc R U . . .
O7 O 0.6739(6) 0.2096(9) 0.9020(4) 0.104(3) Uani 1 1 d . . . . .
H7A H 0.6387 0.2075 0.9487 0.156 Uiso 1 1 d R U . . .
H7B H 0.7439 0.2494 0.8965 0.156 Uiso 1 1 d R U . . .
C14 C 0.5952(7) 0.5341(7) 0.7106(4) 0.0433(14) Uani 1 1 d . . . . .
H14 H 0.5076 0.5276 0.6993 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6838(7) 0.6028(7) 0.6604(3) 0.0424(14) Uani 1 1 d . . . . .
H13 H 0.6562 0.6401 0.6161 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8458(7) 0.5600(7) 0.7436(3) 0.0431(15) Uani 1 1 d . . . . .
H11 H 0.9304 0.5689 0.7571 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7536(7) 0.4912(7) 0.7908(3) 0.0423(14) Uani 1 1 d . . . . .
H10 H 0.7785 0.4534 0.8356 0.051 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 O4 2.193(4) . ?
Cd1 O2 2.242(4) 1_565 ?
Cd1 N7 2.320(4) 2_677 ?
Cd1 N3 2.337(5) 1_456 ?
Cd1 O5 2.373(4) 2_567 ?
Cd1 O1 2.528(4) 1_565 ?
Cd1 C1 2.732(5) 1_565 ?
Cd2 O7 2.252(6) . ?
Cd2 N1 2.256(4) . ?
Cd2 O6 2.281(4) . ?
Cd2 N6 2.305(5) 1_445 ?
Cd2 O3 2.421(4) 2_567 ?
Cd2 O5 2.524(4) . ?
Cd2 C9 2.757(5) . ?
O5 C9 1.284(6) . ?
O5 Cd1 2.373(4) 2_567 ?
O4 C5 1.259(6) . ?
O1 C1 1.246(7) . ?
O1 Cd1 2.528(4) 1_545 ?
O6 C9 1.257(6) . ?
O3 C5 1.260(6) . ?
O3 Cd2 2.421(4) 2_567 ?
O2 C1 1.267(6) . ?
O2 Cd1 2.242(4) 1_545 ?
N2 C19 1.339(7) . ?
N2 C15 1.342(7) . ?
N3 C22 1.339(7) . ?
N3 C23 1.340(7) . ?
N3 Cd1 2.337(5) 1_654 ?
C4 C3 1.389(6) . ?
C4 C6 1.400(7) . ?
C4 C5 1.503(7) . ?
N6 N5 1.295(7) . ?
N6 N7 1.345(6) . ?
N6 Cd2 2.305(5) 1_665 ?
N7 C31 1.333(7) . ?
N7 Cd1 2.320(4) 2_677 ?
N1 C14 1.332(8) . ?
N1 C10 1.342(7) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9300 . ?
C3 C2 1.392(7) . ?
C3 H3 0.9300 . ?
C1 C2 1.503(6) . ?
C1 Cd1 2.732(5) 1_545 ?
C9 C7 1.491(6) . ?
C15 C16 1.395(8) . ?
C15 C12 1.491(7) . ?
C27 C26 1.388(8) . ?
C27 C28 1.413(8) . ?
C27 H27 0.9300 . ?
C25 C30 1.388(7) . ?
C25 C26 1.398(8) . ?
C25 C17 1.493(7) . ?
C26 H26 0.9300 . ?
C17 C18 1.385(7) . ?
C17 C16 1.396(7) . ?
C8 C2 1.386(7) . ?
C8 C7 1.390(6) . ?
C8 H8 0.9300 . ?
C28 C29 1.373(9) . ?
C28 C31 1.476(7) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9300 . ?
C12 C13 1.382(8) . ?
C12 C11 1.385(8) . ?
C18 C19 1.410(7) . ?
C18 H18 0.9300 . ?
N4 C31 1.325(7) . ?
N4 N5 1.359(8) . ?
C16 H16 0.9300 . ?
C24 C20 1.394(8) . ?
C24 H24 0.9300 . ?
C30 C29 1.390(8) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C19 C20 1.485(7) . ?
C21 C20 1.376(8) . ?
C21 C22 1.388(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O7 H7A 0.8585 . ?
O7 H7B 0.8582 . ?
C14 C13 1.378(8) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C11 C10 1.375(8) . ?
C11 H11 0.9300 . ?
C10 H10 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
O4 Cd1 O2 139.78(15) . 1_565 ?
O4 Cd1 N7 122.73(15) . 2_677 ?
O2 Cd1 N7 95.04(16) 1_565 2_677 ?
O4 Cd1 N3 90.46(16) . 1_456 ?
O2 Cd1 N3 107.31(17) 1_565 1_456 ?
N7 Cd1 N3 85.35(17) 2_677 1_456 ?
O4 Cd1 O5 82.02(14) . 2_567 ?
O2 Cd1 O5 88.75(15) 1_565 2_567 ?
N7 Cd1 O5 84.94(14) 2_677 2_567 ?
N3 Cd1 O5 161.90(15) 1_456 2_567 ?
O4 Cd1 O1 91.44(14) . 1_565 ?
O2 Cd1 O1 54.28(14) 1_565 1_565 ?
N7 Cd1 O1 145.34(15) 2_677 1_565 ?
N3 Cd1 O1 89.05(16) 1_456 1_565 ?
O5 Cd1 O1 107.49(14) 2_567 1_565 ?
O4 Cd1 C1 116.79(15) . 1_565 ?
O2 Cd1 C1 27.31(15) 1_565 1_565 ?
N7 Cd1 C1 120.38(16) 2_677 1_565 ?
N3 Cd1 C1 97.71(16) 1_456 1_565 ?
O5 Cd1 C1 100.38(14) 2_567 1_565 ?
O1 Cd1 C1 27.05(15) 1_565 1_565 ?
O7 Cd2 N1 97.4(2) . . ?
O7 Cd2 O6 86.7(2) . . ?
N1 Cd2 O6 126.68(16) . . ?
O7 Cd2 N6 103.1(3) . 1_445 ?
N1 Cd2 N6 93.93(17) . 1_445 ?
O6 Cd2 N6 136.98(14) . 1_445 ?
O7 Cd2 O3 166.7(2) . 2_567 ?
N1 Cd2 O3 91.51(16) . 2_567 ?
O6 Cd2 O3 80.02(14) . 2_567 ?
N6 Cd2 O3 86.01(17) 1_445 2_567 ?
O7 Cd2 O5 85.8(2) . . ?
N1 Cd2 O5 176.52(15) . . ?
O6 Cd2 O5 54.43(12) . . ?
N6 Cd2 O5 84.20(14) 1_445 . ?
O3 Cd2 O5 85.44(13) 2_567 . ?
O7 Cd2 C9 87.33(19) . . ?
N1 Cd2 C9 153.11(16) . . ?
O6 Cd2 C9 26.82(14) . . ?
N6 Cd2 C9 110.82(15) 1_445 . ?
O3 Cd2 C9 80.28(14) 2_567 . ?
O5 Cd2 C9 27.69(13) . . ?
C9 O5 Cd1 121.6(3) . 2_567 ?
C9 O5 Cd2 86.3(3) . . ?
Cd1 O5 Cd2 99.60(13) 2_567 . ?
C5 O4 Cd1 121.6(3) . . ?
C1 O1 Cd1 85.6(3) . 1_545 ?
C9 O6 Cd2 98.2(3) . . ?
C5 O3 Cd2 121.8(3) . 2_567 ?
C1 O2 Cd1 98.4(3) . 1_545 ?
C19 N2 C15 118.0(5) . . ?
C22 N3 C23 117.5(5) . . ?
C22 N3 Cd1 122.7(4) . 1_654 ?
C23 N3 Cd1 119.1(4) . 1_654 ?
C3 C4 C6 119.0(4) . . ?
C3 C4 C5 121.1(4) . . ?
C6 C4 C5 119.8(4) . . ?
N5 N6 N7 109.4(5) . . ?
N5 N6 Cd2 127.1(4) . 1_665 ?
N7 N6 Cd2 123.5(3) . 1_665 ?
C31 N7 N6 105.4(4) . . ?
C31 N7 Cd1 133.4(4) . 2_677 ?
N6 N7 Cd1 117.5(3) . 2_677 ?
C14 N1 C10 117.3(5) . . ?
C14 N1 Cd2 119.1(4) . . ?
C10 N1 Cd2 123.1(4) . . ?
C7 C6 C4 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O1 C1 O2 121.4(5) . . ?
O1 C1 C2 121.3(5) . . ?
O2 C1 C2 117.2(5) . . ?
O1 C1 Cd1 67.3(3) . 1_545 ?
O2 C1 Cd1 54.3(3) . 1_545 ?
C2 C1 Cd1 168.7(4) . 1_545 ?
O6 C9 O5 120.7(4) . . ?
O6 C9 C7 119.7(4) . . ?
O5 C9 C7 119.4(4) . . ?
O6 C9 Cd2 55.0(3) . . ?
O5 C9 Cd2 66.0(3) . . ?
C7 C9 Cd2 169.9(3) . . ?
N2 C15 C16 122.5(5) . . ?
N2 C15 C12 115.2(5) . . ?
C16 C15 C12 122.3(5) . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C30 C25 C26 118.6(5) . . ?
C30 C25 C17 120.9(5) . . ?
C26 C25 C17 120.3(5) . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C18 C17 C16 117.3(5) . . ?
C18 C17 C25 121.5(5) . . ?
C16 C17 C25 121.1(5) . . ?
C2 C8 C7 119.5(4) . . ?
C2 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 C31 121.0(5) . . ?
C27 C28 C31 120.5(5) . . ?
N3 C23 C24 123.0(5) . . ?
N3 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 C9 118.5(4) . . ?
C8 C7 C9 121.3(4) . . ?
C13 C12 C11 116.6(5) . . ?
C13 C12 C15 121.3(5) . . ?
C11 C12 C15 122.0(5) . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C8 C2 C3 120.5(4) . . ?
C8 C2 C1 120.9(4) . . ?
C3 C2 C1 118.6(4) . . ?
C31 N4 N5 105.2(5) . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C23 C24 C20 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C20 C24 H24 120.4 . . ?
C25 C30 C29 120.6(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C28 C29 C30 121.3(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
O4 C5 O3 125.1(5) . . ?
O4 C5 C4 114.9(4) . . ?
O3 C5 C4 120.0(4) . . ?
N2 C19 C18 122.6(5) . . ?
N2 C19 C20 115.9(5) . . ?
C18 C19 C20 121.5(5) . . ?
N4 C31 N7 110.8(5) . . ?
N4 C31 C28 125.3(5) . . ?
N7 C31 C28 123.9(5) . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C24 117.6(5) . . ?
C21 C20 C19 122.2(5) . . ?
C24 C20 C19 120.1(5) . . ?
N6 N5 N4 109.2(5) . . ?
N3 C22 C21 122.7(5) . . ?
N3 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
Cd2 O7 H7A 109.8 . . ?
Cd2 O7 H7B 109.2 . . ?
H7A O7 H7B 104.0 . . ?
N1 C14 C13 123.1(5) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N1 C10 C11 122.5(5) . . ?
N1 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?

_refine_diff_density_max         3.962
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.213

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2031780'
loop_
_audit_author_name
_audit_author_address
'Yan-Qin Wang'
;Inner Mongolia University
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H36 N14 O4 Zn2'
_chemical_formula_weight         1123.75

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                   12.8324(9)
_cell_length_b                   14.0562(9)
_cell_length_c                   16.8239(12)
_cell_angle_alpha                97.0300(10)
_cell_angle_beta                 101.5180(10)
_cell_angle_gamma                114.7100(10)
_cell_volume                     2628.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4482
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.21

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.975
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13530
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9200
_reflns_number_gt                6996
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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         9200
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.3602
_refine_ls_wR_factor_gt          0.3379
_refine_ls_goodness_of_fit_ref   1.516
_refine_ls_restrained_S_all      1.516
_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
Zn2 Zn 0.18333(7) -0.33773(6) 0.61977(5) 0.0256(3) Uani 1 1 d . . . . .
Zn1 Zn 0.25128(7) 0.21443(6) -0.09356(5) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.2182(6) 0.1300(4) -0.0117(3) 0.0459(16) Uani 1 1 d . . . . .
N5 N 1.1713(5) 0.3135(5) -0.0869(4) 0.0274(13) Uani 1 1 d . . . . .
N7 N 0.4206(5) 0.2943(5) -0.0992(4) 0.0294(14) Uani 1 1 d . . . . .
O4 O 0.1320(6) -0.2878(5) 0.5207(4) 0.0496(16) Uani 1 1 d . . . . .
N4 N 1.1632(5) 1.1250(5) -0.2116(4) 0.0287(14) Uani 1 1 d . . . . .
N6 N 0.8497(5) 0.4298(5) -0.1014(4) 0.0272(13) Uani 1 1 d . . . . .
N8 N 0.2664(5) -0.2507(4) 0.7393(4) 0.0277(14) Uani 1 1 d . . . . .
N14 N 1.0108(5) 0.5733(5) 0.6303(4) 0.0303(14) Uani 1 1 d . . . . .
N12 N 0.2623(5) 0.5638(5) 0.6071(4) 0.0305(14) Uani 1 1 d . . . . .
O1 O 0.3490(6) 0.2839(5) 0.0752(4) 0.0532(17) Uani 1 1 d . . . . .
N13 N 0.5816(5) 0.4416(4) 0.6265(4) 0.0266(13) Uani 1 1 d . . . . .
O3 O 0.3264(6) -0.2131(5) 0.5621(4) 0.0539(17) Uani 1 1 d . . . . .
N3 N 1.1750(6) 1.1861(5) -0.2695(4) 0.0345(15) Uani 1 1 d . . . . .
N9 N 0.2568(6) -0.3124(5) 0.7946(4) 0.0333(15) Uani 1 1 d . . . . .
N2 N 1.1126(6) 1.1234(5) -0.3420(4) 0.0375(16) Uani 1 1 d . . . . .
N1 N 1.0579(6) 1.0221(6) -0.3360(4) 0.0404(17) Uani 1 1 d . . . . .
N11 N 0.3752(6) -0.1529(5) 0.8629(4) 0.0408(17) Uani 1 1 d . . . . .
N10 N 0.3201(6) -0.2551(5) 0.8665(4) 0.0401(17) Uani 1 1 d . . . . .
C11 C 0.9613(6) 0.4841(6) -0.1081(5) 0.0258(15) Uani 1 1 d . . . . .
C10 C 0.7761(6) 0.4750(6) -0.1139(5) 0.0262(16) Uani 1 1 d . . . . .
C1 C 1.0901(6) 1.0244(6) -0.2549(5) 0.0259(15) Uani 1 1 d . . . . .
C49 C 0.7791(6) 0.4598(5) 0.6403(4) 0.0243(15) Uani 1 1 d . . . . .
C37 C 0.3400(6) -0.1516(5) 0.7825(5) 0.0276(16) Uani 1 1 d . . . . .
C15 C 1.0656(6) 0.2778(6) -0.0680(5) 0.0274(16) Uani 1 1 d . . . . .
H15 H 1.0389 0.2143 -0.0496 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6531(6) 0.3963(6) 0.6439(5) 0.0250(15) Uani 1 1 d . . . . .
C18 C 0.6560(6) 0.4148(6) -0.1057(4) 0.0260(15) Uani 1 1 d . . . . .
C13 C 1.0359(6) 0.4256(5) -0.0998(5) 0.0265(15) Uani 1 1 d . . . . .
C47 C 0.4673(7) 0.3873(5) 0.6288(5) 0.0277(16) Uani 1 1 d . . . . .
C9 C 0.8126(7) 0.5762(6) -0.1330(5) 0.0276(16) Uani 1 1 d . . . . .
H9 H 0.7601 0.6061 -0.1412 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3778(7) -0.0530(5) 0.7503(5) 0.0284(16) Uani 1 1 d . . . . .
C54 C 0.3919(7) 0.4451(6) 0.6162(5) 0.0282(16) Uani 1 1 d . . . . .
C43 C 0.3031(7) -0.0402(6) 0.6867(5) 0.0314(17) Uani 1 1 d . . . . .
H43 H 0.2259 -0.0951 0.6625 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5610(6) 0.4250(6) -0.1534(5) 0.0302(17) Uani 1 1 d . . . . .
H22 H 0.5753 0.4740 -0.1873 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9275(6) 0.6313(6) -0.1397(5) 0.0275(16) Uani 1 1 d . . . . .
C12 C 1.0026(7) 0.5835(6) -0.1255(5) 0.0293(16) Uani 1 1 d . . . . .
H12 H 1.0810 0.6192 -0.1279 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9669(6) 0.7379(5) -0.1638(5) 0.0267(16) Uani 1 1 d . . . . .
C52 C 0.9249(7) 0.5986(6) 0.5974(5) 0.0303(17) Uani 1 1 d . . . . .
H52 H 0.9442 0.6555 0.5709 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0484(7) 0.9289(6) -0.2194(5) 0.0303(17) Uani 1 1 d . . . . .
C41 C 0.4567(7) 0.1372(6) 0.6943(5) 0.0311(17) Uani 1 1 d . . . . .
C21 C 0.4445(7) 0.3626(6) -0.1510(5) 0.0330(18) Uani 1 1 d . . . . .
H21 H 0.3818 0.3678 -0.1857 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8705(6) 0.4360(6) 0.6767(5) 0.0299(17) Uani 1 1 d . . . . .
H50 H 0.8553 0.3807 0.7048 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9983(7) 0.3278(6) -0.0741(5) 0.0310(17) Uani 1 1 d . . . . .
H14 H 0.9257 0.2984 -0.0613 0.037 Uiso 1 1 calc R U . . .
C51 C 0.9829(7) 0.4958(6) 0.6701(5) 0.0313(17) Uani 1 1 d . . . . .
H51 H 1.0434 0.4804 0.6956 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4221(7) 0.2842(6) 0.6453(5) 0.0333(18) Uani 1 1 d . . . . .
H48 H 0.3416 0.2464 0.6421 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2400(7) -0.1603(6) 0.4482(5) 0.0324(17) Uani 1 1 d . . . . .
C44 C 0.4979(7) 0.2397(5) 0.6662(5) 0.0287(16) Uani 1 1 d . . . . .
C20 C 0.5137(7) 0.2835(6) -0.0531(5) 0.0381(19) Uani 1 1 d . . . . .
H20 H 0.4995 0.2365 -0.0176 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3415(7) 0.0542(6) 0.6580(5) 0.0325(17) Uani 1 1 d . . . . .
H42 H 0.2901 0.0619 0.6147 0.039 Uiso 1 1 calc R U . . .
C53 C 0.8087(7) 0.5443(6) 0.6009(5) 0.0337(18) Uani 1 1 d . . . . .
H53 H 0.7513 0.5643 0.5772 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0851(7) 0.8199(6) -0.1295(5) 0.0324(18) Uani 1 1 d . . . . .
H6 H 1.1373 0.8098 -0.0884 0.039 Uiso 1 1 calc R U . . .
C7 C 1.1241(7) 0.9134(6) -0.1554(5) 0.0323(17) Uani 1 1 d . . . . .
H7 H 1.2015 0.9676 -0.1306 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6156(7) 0.2966(6) 0.6652(5) 0.0296(17) Uani 1 1 d . . . . .
H45 H 0.6692 0.2686 0.6786 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2854(8) 0.1870(7) 0.0602(5) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.2672(7) 0.0136(6) 0.2565(5) 0.0353(18) Uani 1 1 d . . . . .
C16 C 1.2098(8) 0.4075(7) -0.1070(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 1.2851 0.4373 -0.1157 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6286(7) 0.3411(7) -0.0582(5) 0.0368(19) Uani 1 1 d . . . . .
H19 H 0.6892 0.3290 -0.0282 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2105(7) 0.4573(6) 0.6074(5) 0.0344(18) Uani 1 1 d . . . . .
H57 H 0.1295 0.4235 0.6038 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8920(7) 0.7534(6) -0.2265(6) 0.0377(19) Uani 1 1 d . . . . .
H4 H 0.8141 0.6997 -0.2504 0.045 Uiso 1 1 calc R U . . .
C3 C 0.9314(7) 0.8481(6) -0.2541(5) 0.0350(18) Uani 1 1 d . . . . .
H3 H 0.8797 0.8578 -0.2959 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5316(7) 0.1236(6) 0.7591(6) 0.0375(19) Uani 1 1 d . . . . .
H40 H 0.6092 0.1780 0.7830 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2299(9) -0.2269(7) 0.5145(5) 0.039(2) Uani 1 1 d . . . . .
C55 C 0.4434(7) 0.5515(6) 0.6120(6) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.5228 0.5859 0.6116 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2563(7) -0.0460(6) 0.3234(5) 0.0347(18) Uani 1 1 d . . . . .
C39 C 0.4930(7) 0.0306(6) 0.7888(5) 0.0377(19) Uani 1 1 d . . . . .
H39 H 0.5428 0.0238 0.8336 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2787(8) 0.1252(6) 0.1294(5) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.2725(7) 0.3968(6) 0.6128(5) 0.0366(19) Uani 1 1 d . . . . .
H58 H 0.2340 0.3245 0.6140 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3474(8) -0.0909(7) 0.4413(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.4165 -0.0832 0.4782 0.053 Uiso 1 1 calc R U . . .
C56 C 0.3764(7) 0.6063(6) 0.6084(6) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.4138 0.6784 0.6068 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3579(8) -0.0317(7) 0.3819(6) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.4329 0.0180 0.3807 0.057 Uiso 1 1 calc R U . . .
C17 C 1.1444(8) 0.4642(7) -0.1158(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 1.1743 0.5288 -0.1326 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1374(9) -0.1775(8) 0.3893(6) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.0626 -0.2266 0.3914 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3565(8) 0.1766(7) 0.2084(6) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.4110 0.2490 0.2195 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3536(8) 0.1207(8) 0.2708(6) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.4094 0.1545 0.3227 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1477(8) -0.1206(8) 0.3273(6) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.0791 -0.1333 0.2872 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1971(10) 0.0228(8) 0.1142(6) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.1451 -0.0120 0.0611 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1901(10) -0.0323(8) 0.1786(6) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.1306 -0.1027 0.1678 0.076 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
Zn2 O4 1.985(6) . ?
Zn2 N8 2.031(6) . ?
Zn2 N12 2.043(6) 1_545 ?
Zn2 N14 2.096(6) 1_445 ?
Zn2 O3 2.412(6) . ?
Zn2 C36 2.499(8) . ?
Zn1 O2 1.923(5) . ?
Zn1 N7 2.015(6) . ?
Zn1 N4 2.027(6) 1_445 ?
Zn1 N5 2.051(6) 1_455 ?
O2 C23 1.271(10) . ?
N5 C16 1.317(10) . ?
N5 C15 1.355(9) . ?
N5 Zn1 2.051(6) 1_655 ?
N7 C21 1.356(10) . ?
N7 C20 1.364(9) . ?
O4 C36 1.225(10) . ?
N4 C1 1.333(9) . ?
N4 N3 1.365(8) . ?
N4 Zn1 2.027(6) 1_665 ?
N6 C11 1.348(9) . ?
N6 C10 1.340(9) . ?
N8 C37 1.319(9) . ?
N8 N9 1.337(8) . ?
N14 C51 1.309(9) . ?
N14 C52 1.334(10) . ?
N14 Zn2 2.096(6) 1_665 ?
N12 C56 1.325(10) . ?
N12 C57 1.361(10) . ?
N12 Zn2 2.043(6) 1_565 ?
O1 C23 1.221(10) . ?
N13 C46 1.326(9) . ?
N13 C47 1.353(9) . ?
O3 C36 1.257(11) . ?
N3 N2 1.290(10) . ?
N9 N10 1.263(9) . ?
N2 N1 1.326(9) . ?
N1 C1 1.337(10) . ?
N11 C37 1.343(10) . ?
N11 N10 1.325(9) . ?
C11 C12 1.365(10) . ?
C11 C13 1.497(10) . ?
C10 C9 1.401(10) . ?
C10 C18 1.461(10) . ?
C1 C2 1.473(10) . ?
C49 C53 1.382(10) . ?
C49 C50 1.399(10) . ?
C49 C46 1.504(10) . ?
C37 C38 1.476(10) . ?
C15 C14 1.319(11) . ?
C15 H15 0.9300 . ?
C46 C45 1.396(10) . ?
C18 C19 1.357(11) . ?
C18 C22 1.392(10) . ?
C13 C17 1.363(11) . ?
C13 C14 1.409(10) . ?
C47 C48 1.405(10) . ?
C47 C54 1.502(10) . ?
C9 C8 1.385(10) . ?
C9 H9 0.9300 . ?
C38 C43 1.370(10) . ?
C38 C39 1.402(11) . ?
C54 C58 1.378(11) . ?
C54 C55 1.377(10) . ?
C43 C42 1.393(10) . ?
C43 H43 0.9300 . ?
C22 C21 1.393(10) . ?
C22 H22 0.9300 . ?
C8 C12 1.387(10) . ?
C8 C5 1.504(9) . ?
C12 H12 0.9300 . ?
C5 C4 1.382(11) . ?
C5 C6 1.410(10) . ?
C52 C53 1.379(11) . ?
C52 H52 0.9300 . ?
C2 C3 1.395(10) . ?
C2 C7 1.402(11) . ?
C41 C42 1.394(11) . ?
C41 C40 1.391(11) . ?
C41 C44 1.487(10) . ?
C21 H21 0.9300 . ?
C50 C51 1.368(10) . ?
C50 H50 0.9300 . ?
C14 H14 0.9300 . ?
C51 H51 0.9300 . ?
C48 C44 1.374(10) . ?
C48 H48 0.9300 . ?
C33 C32 1.354(12) . ?
C33 C34 1.390(12) . ?
C33 C36 1.531(10) . ?
C44 C45 1.387(11) . ?
C20 C19 1.380(11) . ?
C20 H20 0.9300 . ?
C42 H42 0.9300 . ?
C53 H53 0.9300 . ?
C6 C7 1.360(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C45 H45 0.9300 . ?
C23 C24 1.530(10) . ?
C27 C26 1.400(12) . ?
C27 C28 1.362(13) . ?
C27 C30 1.478(10) . ?
C16 C17 1.378(12) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C57 C58 1.386(11) . ?
C57 H57 0.9300 . ?
C4 C3 1.388(11) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C40 C39 1.385(11) . ?
C40 H40 0.9300 . ?
C55 C56 1.370(11) . ?
C55 H55 0.9300 . ?
C30 C35 1.370(12) . ?
C30 C31 1.389(12) . ?
C39 H39 0.9300 . ?
C24 C29 1.333(12) . ?
C24 C25 1.385(12) . ?
C58 H58 0.9300 . ?
C32 C31 1.369(11) . ?
C32 H32 0.9300 . ?
C56 H56 0.9300 . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9300 . ?
C25 C26 1.384(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C29 C28 1.404(12) . ?
C29 H29 0.9300 . ?
C28 H28 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
O4 Zn2 N8 127.9(2) . . ?
O4 Zn2 N12 118.2(3) . 1_545 ?
N8 Zn2 N12 103.0(2) . 1_545 ?
O4 Zn2 N14 95.4(3) . 1_445 ?
N8 Zn2 N14 99.6(2) . 1_445 ?
N12 Zn2 N14 109.6(3) 1_545 1_445 ?
O4 Zn2 O3 58.5(2) . . ?
N8 Zn2 O3 94.5(2) . . ?
N12 Zn2 O3 88.6(2) 1_545 . ?
N14 Zn2 O3 153.5(2) 1_445 . ?
O4 Zn2 C36 28.9(3) . . ?
N8 Zn2 C36 113.2(3) . . ?
N12 Zn2 C36 105.5(3) 1_545 . ?
N14 Zn2 C36 124.2(3) 1_445 . ?
O3 Zn2 C36 29.6(3) . . ?
O2 Zn1 N7 119.6(3) . . ?
O2 Zn1 N4 112.4(2) . 1_445 ?
N7 Zn1 N4 102.8(2) . 1_445 ?
O2 Zn1 N5 108.5(3) . 1_455 ?
N7 Zn1 N5 111.7(2) . 1_455 ?
N4 Zn1 N5 99.9(2) 1_445 1_455 ?
C23 O2 Zn1 109.7(5) . . ?
C16 N5 C15 116.0(6) . . ?
C16 N5 Zn1 124.6(5) . 1_655 ?
C15 N5 Zn1 119.1(5) . 1_655 ?
C21 N7 C20 117.7(6) . . ?
C21 N7 Zn1 119.0(5) . . ?
C20 N7 Zn1 123.2(5) . . ?
C36 O4 Zn2 99.6(5) . . ?
C1 N4 N3 105.1(6) . . ?
C1 N4 Zn1 142.0(5) . 1_665 ?
N3 N4 Zn1 112.7(5) . 1_665 ?
C11 N6 C10 118.3(6) . . ?
C37 N8 N9 105.6(6) . . ?
C37 N8 Zn2 141.1(5) . . ?
N9 N8 Zn2 112.8(4) . . ?
C51 N14 C52 117.6(7) . . ?
C51 N14 Zn2 123.5(5) . 1_665 ?
C52 N14 Zn2 118.9(5) . 1_665 ?
C56 N12 C57 115.6(6) . . ?
C56 N12 Zn2 119.3(5) . 1_565 ?
C57 N12 Zn2 124.6(5) . 1_565 ?
C46 N13 C47 117.8(6) . . ?
C36 O3 Zn2 79.1(5) . . ?
N2 N3 N4 108.4(6) . . ?
N10 N9 N8 110.0(6) . . ?
N3 N2 N1 110.6(6) . . ?
C1 N1 N2 105.6(6) . . ?
C37 N11 N10 105.6(6) . . ?
N9 N10 N11 109.7(6) . . ?
N6 C11 C12 122.7(7) . . ?
N6 C11 C13 115.6(6) . . ?
C12 C11 C13 121.7(7) . . ?
N6 C10 C9 121.7(7) . . ?
N6 C10 C18 117.2(6) . . ?
C9 C10 C18 121.1(6) . . ?
N4 C1 N1 110.2(6) . . ?
N4 C1 C2 125.6(7) . . ?
N1 C1 C2 124.2(7) . . ?
C53 C49 C50 117.5(7) . . ?
C53 C49 C46 121.0(7) . . ?
C50 C49 C46 121.4(6) . . ?
N8 C37 N11 109.1(6) . . ?
N8 C37 C38 126.8(7) . . ?
N11 C37 C38 124.1(7) . . ?
N5 C15 C14 123.9(7) . . ?
N5 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N13 C46 C45 122.9(7) . . ?
N13 C46 C49 115.7(6) . . ?
C45 C46 C49 121.4(6) . . ?
C19 C18 C22 116.6(7) . . ?
C19 C18 C10 123.5(7) . . ?
C22 C18 C10 119.7(7) . . ?
C17 C13 C14 116.1(7) . . ?
C17 C13 C11 122.2(6) . . ?
C14 C13 C11 121.8(7) . . ?
N13 C47 C48 122.1(7) . . ?
N13 C47 C54 116.4(6) . . ?
C48 C47 C54 121.4(7) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C43 C38 C39 120.0(7) . . ?
C43 C38 C37 122.1(7) . . ?
C39 C38 C37 117.9(7) . . ?
C58 C54 C55 117.9(7) . . ?
C58 C54 C47 122.1(6) . . ?
C55 C54 C47 119.9(7) . . ?
C38 C43 C42 120.7(7) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C21 C22 C18 120.7(7) . . ?
C21 C22 H22 119.7 . . ?
C18 C22 H22 119.7 . . ?
C12 C8 C9 117.8(7) . . ?
C12 C8 C5 121.8(7) . . ?
C9 C8 C5 120.4(7) . . ?
C11 C12 C8 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 C8 120.5(6) . . ?
C6 C5 C8 120.7(7) . . ?
N14 C52 C53 123.0(7) . . ?
N14 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C3 C2 C7 118.9(7) . . ?
C3 C2 C1 118.7(7) . . ?
C7 C2 C1 122.3(7) . . ?
C42 C41 C40 118.8(7) . . ?
C42 C41 C44 120.8(7) . . ?
C40 C41 C44 120.4(7) . . ?
N7 C21 C22 121.4(7) . . ?
N7 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C51 C50 C49 118.5(7) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N14 C51 C50 124.3(7) . . ?
N14 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
C47 C48 C44 119.4(7) . . ?
C47 C48 H48 120.3 . . ?
C44 C48 H48 120.3 . . ?
C32 C33 C34 118.6(7) . . ?
C32 C33 C36 121.6(7) . . ?
C34 C33 C36 119.6(7) . . ?
C45 C44 C48 118.0(6) . . ?
C45 C44 C41 121.1(6) . . ?
C48 C44 C41 120.8(7) . . ?
N7 C20 C19 121.1(7) . . ?
N7 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C52 C53 C49 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C49 C53 H53 120.5 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
O1 C23 O2 124.1(7) . . ?
O1 C23 C24 121.1(8) . . ?
O2 C23 C24 114.8(7) . . ?
C26 C27 C28 116.9(7) . . ?
C26 C27 C30 122.0(7) . . ?
C28 C27 C30 121.1(7) . . ?
N5 C16 C17 123.6(8) . . ?
N5 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C19 C20 122.3(7) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
N12 C57 C58 123.3(7) . . ?
N12 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C39 C40 C41 121.3(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
O4 C36 O3 122.9(7) . . ?
O4 C36 C33 120.6(8) . . ?
O3 C36 C33 116.5(8) . . ?
O4 C36 Zn2 51.5(4) . . ?
O3 C36 Zn2 71.4(4) . . ?
C33 C36 Zn2 171.6(7) . . ?
C54 C55 C56 119.4(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C35 C30 C31 118.0(7) . . ?
C35 C30 C27 121.7(7) . . ?
C31 C30 C27 120.2(7) . . ?
C40 C39 C38 119.2(7) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C29 C24 C25 120.0(7) . . ?
C29 C24 C23 120.2(8) . . ?
C25 C24 C23 119.8(7) . . ?
C57 C58 C54 119.0(7) . . ?
C57 C58 H58 120.5 . . ?
C54 C58 H58 120.5 . . ?
C31 C32 C33 122.2(8) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
N12 C56 C55 124.7(7) . . ?
N12 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
C32 C31 C30 119.9(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C13 C17 C16 119.9(7) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C33 C34 C35 119.2(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C24 C25 C26 120.3(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C30 C35 C34 121.9(8) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C24 C29 C28 119.7(9) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C28 C27 122.4(9) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?

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
C1 N4 N3 N2 -0.4(8) . . . . ?
Zn1 N4 N3 N2 -177.5(5) 1_665 . . . ?
C37 N8 N9 N10 -0.2(9) . . . . ?
Zn2 N8 N9 N10 173.2(5) . . . . ?
N4 N3 N2 N1 0.4(9) . . . . ?
N3 N2 N1 C1 -0.3(9) . . . . ?
N8 N9 N10 N11 -0.1(9) . . . . ?
C37 N11 N10 N9 0.3(9) . . . . ?
C10 N6 C11 C12 1.3(11) . . . . ?
C10 N6 C11 C13 -175.5(6) . . . . ?
C11 N6 C10 C9 -0.4(11) . . . . ?
C11 N6 C10 C18 -179.5(6) . . . . ?
N3 N4 C1 N1 0.2(8) . . . . ?
Zn1 N4 C1 N1 175.9(6) 1_665 . . . ?
N3 N4 C1 C2 -178.8(7) . . . . ?
Zn1 N4 C1 C2 -3.2(13) 1_665 . . . ?
N2 N1 C1 N4 0.0(9) . . . . ?
N2 N1 C1 C2 179.1(7) . . . . ?
N9 N8 C37 N11 0.4(9) . . . . ?
Zn2 N8 C37 N11 -169.8(6) . . . . ?
N9 N8 C37 C38 -178.6(7) . . . . ?
Zn2 N8 C37 C38 11.3(13) . . . . ?
N10 N11 C37 N8 -0.4(9) . . . . ?
N10 N11 C37 C38 178.5(7) . . . . ?
C16 N5 C15 C14 4.7(12) . . . . ?
Zn1 N5 C15 C14 -169.6(6) 1_655 . . . ?
C47 N13 C46 C45 -0.8(11) . . . . ?
C47 N13 C46 C49 179.9(6) . . . . ?
C53 C49 C46 N13 -16.1(10) . . . . ?
C50 C49 C46 N13 163.7(7) . . . . ?
C53 C49 C46 C45 164.6(7) . . . . ?
C50 C49 C46 C45 -15.6(11) . . . . ?
N6 C10 C18 C19 25.4(11) . . . . ?
C9 C10 C18 C19 -153.7(8) . . . . ?
N6 C10 C18 C22 -149.0(7) . . . . ?
C9 C10 C18 C22 31.9(10) . . . . ?
N6 C11 C13 C17 171.4(8) . . . . ?
C12 C11 C13 C17 -5.4(12) . . . . ?
N6 C11 C13 C14 -9.4(10) . . . . ?
C12 C11 C13 C14 173.9(7) . . . . ?
C46 N13 C47 C48 -2.8(11) . . . . ?
C46 N13 C47 C54 174.8(6) . . . . ?
N6 C10 C9 C8 0.4(11) . . . . ?
C18 C10 C9 C8 179.4(7) . . . . ?
N8 C37 C38 C43 34.1(12) . . . . ?
N11 C37 C38 C43 -144.7(8) . . . . ?
N8 C37 C38 C39 -148.0(8) . . . . ?
N11 C37 C38 C39 33.2(12) . . . . ?
N13 C47 C54 C58 176.5(7) . . . . ?
C48 C47 C54 C58 -5.9(12) . . . . ?
N13 C47 C54 C55 -6.8(11) . . . . ?
C48 C47 C54 C55 170.8(8) . . . . ?
C39 C38 C43 C42 1.8(12) . . . . ?
C37 C38 C43 C42 179.7(7) . . . . ?
C19 C18 C22 C21 0.6(11) . . . . ?
C10 C18 C22 C21 175.3(7) . . . . ?
C10 C9 C8 C12 -1.0(11) . . . . ?
C10 C9 C8 C5 177.4(7) . . . . ?
N6 C11 C12 C8 -2.0(12) . . . . ?
C13 C11 C12 C8 174.6(7) . . . . ?
C9 C8 C12 C11 1.8(11) . . . . ?
C5 C8 C12 C11 -176.5(7) . . . . ?
C12 C8 C5 C4 136.2(8) . . . . ?
C9 C8 C5 C4 -42.1(11) . . . . ?
C12 C8 C5 C6 -36.9(11) . . . . ?
C9 C8 C5 C6 144.8(8) . . . . ?
C51 N14 C52 C53 -2.6(11) . . . . ?
Zn2 N14 C52 C53 179.7(6) 1_665 . . . ?
N4 C1 C2 C3 142.8(8) . . . . ?
N1 C1 C2 C3 -36.2(11) . . . . ?
N4 C1 C2 C7 -41.1(12) . . . . ?
N1 C1 C2 C7 140.0(8) . . . . ?
C20 N7 C21 C22 -4.1(11) . . . . ?
Zn1 N7 C21 C22 175.8(6) . . . . ?
C18 C22 C21 N7 3.5(12) . . . . ?
C53 C49 C50 C51 -1.2(11) . . . . ?
C46 C49 C50 C51 179.0(7) . . . . ?
N5 C15 C14 C13 -1.4(12) . . . . ?
C17 C13 C14 C15 -1.2(12) . . . . ?
C11 C13 C14 C15 179.5(7) . . . . ?
C52 N14 C51 C50 3.3(12) . . . . ?
Zn2 N14 C51 C50 -179.1(6) 1_665 . . . ?
C49 C50 C51 N14 -1.4(12) . . . . ?
N13 C47 C48 C44 5.2(12) . . . . ?
C54 C47 C48 C44 -172.3(7) . . . . ?
C47 C48 C44 C45 -3.9(11) . . . . ?
C47 C48 C44 C41 172.3(7) . . . . ?
C42 C41 C44 C45 -145.9(8) . . . . ?
C40 C41 C44 C45 36.1(11) . . . . ?
C42 C41 C44 C48 38.1(11) . . . . ?
C40 C41 C44 C48 -140.0(8) . . . . ?
C21 N7 C20 C19 0.8(12) . . . . ?
Zn1 N7 C20 C19 -179.1(6) . . . . ?
C38 C43 C42 C41 -0.3(12) . . . . ?
C40 C41 C42 C43 0.0(12) . . . . ?
C44 C41 C42 C43 -178.1(7) . . . . ?
N14 C52 C53 C49 0.1(12) . . . . ?
C50 C49 C53 C52 1.8(11) . . . . ?
C46 C49 C53 C52 -178.4(7) . . . . ?
C4 C5 C6 C7 1.8(12) . . . . ?
C8 C5 C6 C7 175.0(7) . . . . ?
C5 C6 C7 C2 -2.3(13) . . . . ?
C3 C2 C7 C6 2.0(12) . . . . ?
C1 C2 C7 C6 -174.1(7) . . . . ?
C48 C44 C45 C46 0.5(11) . . . . ?
C41 C44 C45 C46 -175.7(7) . . . . ?
N13 C46 C45 C44 2.0(12) . . . . ?
C49 C46 C45 C44 -178.8(7) . . . . ?
Zn1 O2 C23 O1 9.0(11) . . . . ?
Zn1 O2 C23 C24 -172.8(6) . . . . ?
C15 N5 C16 C17 -5.4(14) . . . . ?
Zn1 N5 C16 C17 168.5(7) 1_655 . . . ?
C22 C18 C19 C20 -3.9(12) . . . . ?
C10 C18 C19 C20 -178.4(8) . . . . ?
N7 C20 C19 C18 3.3(14) . . . . ?
C56 N12 C57 C58 3.0(12) . . . . ?
Zn2 N12 C57 C58 -168.8(6) 1_565 . . . ?
C6 C5 C4 C3 -1.0(13) . . . . ?
C8 C5 C4 C3 -174.3(7) . . . . ?
C7 C2 C3 C4 -1.2(12) . . . . ?
C1 C2 C3 C4 175.1(8) . . . . ?
C5 C4 C3 C2 0.8(13) . . . . ?
C42 C41 C40 C39 -1.2(13) . . . . ?
C44 C41 C40 C39 176.9(8) . . . . ?
Zn2 O4 C36 O3 1.9(10) . . . . ?
Zn2 O4 C36 C33 -176.3(6) . . . . ?
Zn2 O3 C36 O4 -1.5(8) . . . . ?
Zn2 O3 C36 C33 176.7(7) . . . . ?
C32 C33 C36 O4 178.7(8) . . . . ?
C34 C33 C36 O4 -6.7(12) . . . . ?
C32 C33 C36 O3 0.4(12) . . . . ?
C34 C33 C36 O3 175.0(8) . . . . ?
C58 C54 C55 C56 3.0(13) . . . . ?
C47 C54 C55 C56 -173.9(8) . . . . ?
C26 C27 C30 C35 145.3(10) . . . . ?
C28 C27 C30 C35 -32.1(14) . . . . ?
C26 C27 C30 C31 -38.2(13) . . . . ?
C28 C27 C30 C31 144.4(10) . . . . ?
C41 C40 C39 C38 2.7(14) . . . . ?
C43 C38 C39 C40 -3.0(13) . . . . ?
C37 C38 C39 C40 179.0(8) . . . . ?
O1 C23 C24 C29 170.7(10) . . . . ?
O2 C23 C24 C29 -7.5(13) . . . . ?
O1 C23 C24 C25 -8.2(13) . . . . ?
O2 C23 C24 C25 173.6(8) . . . . ?
N12 C57 C58 C54 -1.4(13) . . . . ?
C55 C54 C58 C57 -1.6(12) . . . . ?
C47 C54 C58 C57 175.1(7) . . . . ?
C34 C33 C32 C31 4.7(14) . . . . ?
C36 C33 C32 C31 179.3(8) . . . . ?
C57 N12 C56 C55 -1.6(13) . . . . ?
Zn2 N12 C56 C55 170.6(8) 1_565 . . . ?
C54 C55 C56 N12 -1.3(15) . . . . ?
C33 C32 C31 C30 -3.4(15) . . . . ?
C35 C30 C31 C32 -0.3(14) . . . . ?
C27 C30 C31 C32 -176.9(8) . . . . ?
C14 C13 C17 C16 0.5(13) . . . . ?
C11 C13 C17 C16 179.8(8) . . . . ?
N5 C16 C17 C13 3.0(16) . . . . ?
C32 C33 C34 C35 -2.3(14) . . . . ?
C36 C33 C34 C35 -177.0(9) . . . . ?
C29 C24 C25 C26 2.9(16) . . . . ?
C23 C24 C25 C26 -178.2(9) . . . . ?
C28 C27 C26 C25 1.8(15) . . . . ?
C30 C27 C26 C25 -175.7(9) . . . . ?
C24 C25 C26 C27 -4.1(16) . . . . ?
C31 C30 C35 C34 2.7(15) . . . . ?
C27 C30 C35 C34 179.2(9) . . . . ?
C33 C34 C35 C30 -1.4(16) . . . . ?
C25 C24 C29 C28 0.4(17) . . . . ?
C23 C24 C29 C28 -178.5(10) . . . . ?
C24 C29 C28 C27 -3(2) . . . . ?
C26 C27 C28 C29 1.6(17) . . . . ?
C30 C27 C28 C29 179.1(10) . . . . ?

_refine_diff_density_max         6.704
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.198

