# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_2
_database_code_depnum_ccdc_archive 'CCDC 1978114'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 Cd2 N10 O16'
_chemical_formula_weight         1265.75

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Ia

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

_cell_length_a                   18.3533(9)
_cell_length_b                   6.6978(3)
_cell_length_c                   28.1756(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0010(10)
_cell_angle_gamma                90.00
_cell_volume                     3450.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    582
_cell_measurement_theta_min      0.99
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12300
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7614
_reflns_number_gt                6326
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_number_reflns         7614
_refine_ls_number_parameters     352
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.136
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.1508(14) -0.293(2) 0.2541(4) 0.088(6) Uani 1 1 d . . 1
C15 C 0.3318(5) 0.509(2) 0.4703(3) 0.051(2) Uani 1 1 d . . 1
H025 H 0.3710 0.5068 0.4515 0.062 Uiso 1 1 calc R . 1
C19 C 0.4496(7) 1.068(2) 0.5025(5) 0.081(4) Uani 1 1 d . . 1
H026 H 0.4841 1.1178 0.4834 0.097 Uiso 1 1 calc R . 1
C7 C 0.1296(13) -0.258(3) 0.1697(5) 0.101(6) Uani 1 1 d . . 1
H029 H 0.0950 -0.2150 0.1457 0.121 Uiso 1 1 calc R . 1
C3 C 0.1836(10) -0.562(3) 0.2020(5) 0.109(5) Uani 1 1 d U . 1
H030 H 0.1941 -0.6971 0.1984 0.131 Uiso 1 1 calc R . 1
C18 C 0.4105(8) 0.881(3) 0.4896(5) 0.081(4) Uani 1 1 d . . 1
H031 H 0.4234 0.8044 0.4641 0.097 Uiso 1 1 calc R . 1
C11 C 0.1166(9) 0.0678(14) 0.3510(3) 0.097(5) Uani 1 1 d . . 1
H03A H 0.0761 0.1590 0.3535 0.116 Uiso 1 1 calc R . 1
H03B H 0.1607 0.1480 0.3517 0.116 Uiso 1 1 calc R . 1
C8 C 0.1560(9) -0.3229(18) 0.3404(4) 0.078(4) Uani 1 1 d . . 1
H03C H 0.2030 -0.3895 0.3415 0.094 Uiso 1 1 calc R . 1
H03D H 0.1192 -0.4268 0.3358 0.094 Uiso 1 1 calc R . 1
C16 C 0.2579(6) 0.579(2) 0.5256(4) 0.061(3) Uani 1 1 d . . 1
H035 H 0.2386 0.6392 0.5515 0.073 Uiso 1 1 calc R . 1
C12 C 0.1065(8) -0.026(3) 0.3046(4) 0.098(5) Uani 1 1 d . . 1
H04A H 0.1195 0.0693 0.2808 0.118 Uiso 1 1 calc R . 1
H04B H 0.0551 -0.0577 0.2978 0.118 Uiso 1 1 calc R . 1
C24 C 0.5114(7) 1.623(3) 0.5871(5) 0.071(4) Uani 1 1 d . . 1
H77 H 0.5114 1.7385 0.6054 0.085 Uiso 1 1 calc R . 1
C2 C 0.1746(7) -0.440(2) 0.1638(3) 0.063(3) Uani 1 1 d U . 1
C1 C 0.1696(6) -0.537(2) 0.1141(4) 0.062(3) Uani 1 1 d . . 1
C25 C 0.4666(7) 1.466(2) 0.5918(4) 0.067(3) Uani 1 1 d . . 1
H105 H 0.4347 1.4447 0.6152 0.081 Uiso 1 1 calc R . 1
C23 C 0.5338(6) 1.413(2) 0.5319(4) 0.056(3) Uani 1 1 d . . 1
H106 H 0.5537 1.3502 0.5066 0.068 Uiso 1 1 calc R . 1
C13 C 0.1269(5) 0.039(2) 0.4399(3) 0.050(3) Uani 1 1 d U . 1
C10 C 0.1223(7) -0.059(3) 0.3941(4) 0.068(3) Uani 1 1 d . . 1
C17 C 0.3553(7) 0.822(2) 0.5153(4) 0.045(3) Uani 1 1 d . . 1
C22 C 0.3340(5) 0.960(2) 0.5506(4) 0.055(2) Uani 1 1 d . . 1
H204 H 0.2912 0.9367 0.5652 0.066 Uiso 1 1 calc R . 1
C21 C 0.3739(6) 1.1181(19) 0.5627(5) 0.061(3) Uani 1 1 d . . 1
H205 H 0.3601 1.2025 0.5866 0.073 Uiso 1 1 calc R . 1
C20 C 0.4357(7) 1.160(2) 0.5404(4) 0.048(3) Uani 1 1 d . . 1
C9 C 0.1500(11) -0.242(2) 0.3887(5) 0.084(5) Uani 1 1 d . . 1
H30A H 0.1204 -0.3347 0.4052 0.101 Uiso 1 1 calc R . 1
H30B H 0.1986 -0.2437 0.4052 0.101 Uiso 1 1 calc R . 1
C4 C 0.1764(9) -0.4774(17) 0.2493(3) 0.093(5) Uani 1 1 d . . 1
H302 H 0.1900 -0.5532 0.2762 0.111 Uiso 1 1 calc R . 1
C6 C 0.1417(11) -0.149(3) 0.2144(4) 0.115(6) Uani 1 1 d . . 1
H303 H 0.1434 -0.0109 0.2175 0.138 Uiso 1 1 calc R . 1
C14 C 0.2768(7) 0.3714(19) 0.4704(4) 0.062(3) Uani 1 1 d . . 1
H304 H 0.2702 0.2629 0.4499 0.074 Uiso 1 1 calc R . 1
N1 N 0.1504(12) -0.2123(14) 0.2999(5) 0.089(5) Uani 1 1 d . . 1
N2 N 0.2330(5) 0.4193(18) 0.5058(3) 0.053(2) Uani 1 1 d . . 1
N3 N 0.3175(5) 0.652(2) 0.5038(3) 0.044(2) Uani 1 1 d . . 1
N4 N 0.4788(6) 1.346(2) 0.5542(4) 0.051(3) Uani 1 1 d . . 1
N5 N 0.5572(5) 1.5910(18) 0.5517(3) 0.051(2) Uani 1 1 d . . 1
O1 O 0.1286(6) -0.4603(15) 0.0810(2) 0.100(4) Uani 1 1 d . . 1
O2 O 0.2067(7) -0.7014(16) 0.1089(5) 0.084(4) Uani 1 1 d . . 1
O3 O 0.0941(7) 0.187(2) 0.4464(4) 0.085(4) Uani 1 1 d . . 1
O4 O 0.1626(6) -0.0367(18) 0.4731(3) 0.100(3) Uani 1 1 d U . 1
OW1 O 0.3068(5) 0.471(3) 0.6399(4) 0.120(4) Uani 1 1 d . A 1
OW2 O -0.0160(5) 0.453(3) 0.4032(4) 0.123(4) Uani 1 1 d . B 1
OW3 O -0.0237(10) 0.434(3) 0.2880(6) 0.239(8) Uani 1 1 d . C 1
OW4 O -0.0599(5) 0.4531(19) 0.2228(4) 0.155(4) Uani 1 1 d . D 1
Cd1 Cd 0.14621(9) 0.21118(4) 0.52716(5) 0.04611(13) Uani 1 1 d . . 1


_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
C5 C4 1.330(19) . ?
C5 N1 1.401(8) . ?
C5 C6 1.48(2) . ?
C15 C14 1.366(15) . ?
C15 N3 1.387(16) . ?
C15 H025 0.9300 . ?
C19 C20 1.276(18) . ?
C19 C18 1.47(2) . ?
C19 H026 0.9300 . ?
C7 C6 1.45(2) . ?
C7 C2 1.495(19) . ?
C7 H029 0.9300 . ?
C3 C2 1.350(19) . ?
C3 C4 1.464(17) . ?
C3 H030 0.9300 . ?
C18 C17 1.353(16) . ?
C18 H031 0.9300 . ?
C11 C12 1.447(13) . ?
C11 C10 1.476(15) . ?
C11 H03A 0.9700 . ?
C11 H03B 0.9700 . ?
C8 N1 1.356(18) . ?
C8 C9 1.477(16) . ?
C8 H03C 0.9700 . ?
C8 H03D 0.9700 . ?
C16 N2 1.273(17) . ?
C16 N3 1.390(14) . ?
C16 H035 0.9300 . ?
C12 N1 1.499(18) . ?
C12 H04A 0.9700 . ?
C12 H04B 0.9700 . ?
C24 C25 1.35(2) . ?
C24 N5 1.376(15) . ?
C24 H77 0.9300 . ?
C2 C1 1.538(13) . ?
C1 O1 1.257(15) . ?
C1 O2 1.308(16) . ?
C1 Cd1 2.713(11) 4_444 ?
C25 N4 1.362(16) . ?
C25 H105 0.9300 . ?
C23 N4 1.315(15) . ?
C23 N5 1.367(17) . ?
C23 H106 0.9300 . ?
C13 O3 1.181(15) . ?
C13 O4 1.209(13) . ?
C13 C10 1.445(15) . ?
C13 Cd1 2.710(10) . ?
C10 C9 1.34(2) . ?
C17 N3 1.357(18) . ?
C17 C22 1.436(16) . ?
C22 C21 1.317(18) . ?
C22 H204 0.9300 . ?
C21 C20 1.372(16) . ?
C21 H205 0.9300 . ?
C20 N4 1.512(17) . ?
C9 H30A 0.9700 . ?
C9 H30B 0.9700 . ?
C4 H302 0.9300 . ?
C6 H303 0.9300 . ?
C14 N2 1.373(15) . ?
C14 H304 0.9300 . ?
N2 Cd1 2.238(11) . ?
N5 Cd1 2.258(11) 2_575 ?
O1 Cd1 2.306(8) 4_444 ?
O2 Cd1 2.470(13) 4_444 ?
O3 Cd1 2.396(10) . ?
O4 Cd1 2.290(11) . ?
Cd1 N5 2.258(11) 2_475 ?
Cd1 O1 2.306(8) 4_445 ?
Cd1 O2 2.470(13) 4_445 ?
Cd1 C1 2.713(11) 4_445 ?

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
C4 C5 N1 119.0(10) . . ?
C4 C5 C6 123.1(12) . . ?
N1 C5 C6 115.8(10) . . ?
C14 C15 N3 106.4(9) . . ?
C14 C15 H025 126.8 . . ?
N3 C15 H025 126.8 . . ?
C20 C19 C18 119.1(11) . . ?
C20 C19 H026 120.4 . . ?
C18 C19 H026 120.4 . . ?
C6 C7 C2 117.5(15) . . ?
C6 C7 H029 121.3 . . ?
C2 C7 H029 121.3 . . ?
C2 C3 C4 118.4(14) . . ?
C2 C3 H030 120.8 . . ?
C4 C3 H030 120.8 . . ?
C17 C18 C19 119.2(12) . . ?
C17 C18 H031 120.4 . . ?
C19 C18 H031 120.4 . . ?
C12 C11 C10 119.2(11) . . ?
C12 C11 H03A 107.5 . . ?
C10 C11 H03A 107.5 . . ?
C12 C11 H03B 107.5 . . ?
C10 C11 H03B 107.5 . . ?
H03A C11 H03B 107.0 . . ?
N1 C8 C9 124.6(11) . . ?
N1 C8 H03C 106.2 . . ?
C9 C8 H03C 106.2 . . ?
N1 C8 H03D 106.2 . . ?
C9 C8 H03D 106.2 . . ?
H03C C8 H03D 106.4 . . ?
N2 C16 N3 111.7(12) . . ?
N2 C16 H035 124.2 . . ?
N3 C16 H035 124.2 . . ?
C11 C12 N1 114.4(11) . . ?
C11 C12 H04A 108.7 . . ?
N1 C12 H04A 108.7 . . ?
C11 C12 H04B 108.7 . . ?
N1 C12 H04B 108.7 . . ?
H04A C12 H04B 107.6 . . ?
C25 C24 N5 111.4(13) . . ?
C25 C24 H77 124.3 . . ?
N5 C24 H77 124.3 . . ?
C3 C2 C7 115.9(12) . . ?
C3 C2 C1 117.6(12) . . ?
C7 C2 C1 117.2(12) . . ?
O1 C1 O2 123.1(11) . . ?
O1 C1 C2 119.1(11) . . ?
O2 C1 C2 117.8(12) . . ?
O1 C1 Cd1 57.9(5) . 4_444 ?
O2 C1 Cd1 65.2(8) . 4_444 ?
C2 C1 Cd1 174.3(8) . 4_444 ?
C24 C25 N4 103.9(11) . . ?
C24 C25 H105 128.0 . . ?
N4 C25 H105 128.0 . . ?
N4 C23 N5 109.3(11) . . ?
N4 C23 H106 125.4 . . ?
N5 C23 H106 125.4 . . ?
O3 C13 O4 118.9(11) . . ?
O3 C13 C10 121.9(11) . . ?
O4 C13 C10 119.1(12) . . ?
O3 C13 Cd1 62.1(7) . . ?
O4 C13 Cd1 57.1(6) . . ?
C10 C13 Cd1 175.5(8) . . ?
C9 C10 C13 121.6(13) . . ?
C9 C10 C11 115.6(12) . . ?
C13 C10 C11 117.9(13) . . ?
C18 C17 N3 120.5(12) . . ?
C18 C17 C22 116.4(13) . . ?
N3 C17 C22 122.6(11) . . ?
C21 C22 C17 121.2(10) . . ?
C21 C22 H204 119.4 . . ?
C17 C22 H204 119.4 . . ?
C22 C21 C20 120.5(11) . . ?
C22 C21 H205 119.8 . . ?
C20 C21 H205 119.8 . . ?
C19 C20 C21 121.3(13) . . ?
C19 C20 N4 118.4(12) . . ?
C21 C20 N4 118.9(12) . . ?
C10 C9 C8 119.9(15) . . ?
C10 C9 H30A 107.3 . . ?
C8 C9 H30A 107.3 . . ?
C10 C9 H30B 107.3 . . ?
C8 C9 H30B 107.3 . . ?
H30A C9 H30B 106.9 . . ?
C5 C4 C3 120.9(12) . . ?
C5 C4 H302 119.5 . . ?
C3 C4 H302 119.5 . . ?
C7 C6 C5 109.1(14) . . ?
C7 C6 H303 125.4 . . ?
C5 C6 H303 125.4 . . ?
C15 C14 N2 108.9(11) . . ?
C15 C14 H304 125.6 . . ?
N2 C14 H304 125.6 . . ?
C8 N1 C5 123.8(7) . . ?
C8 N1 C12 112.6(12) . . ?
C5 N1 C12 116.7(10) . . ?
C16 N2 C14 107.7(10) . . ?
C16 N2 Cd1 130.0(8) . . ?
C14 N2 Cd1 121.7(9) . . ?
C17 N3 C15 128.3(11) . . ?
C17 N3 C16 126.6(12) . . ?
C15 N3 C16 105.0(12) . . ?
C23 N4 C25 110.8(13) . . ?
C23 N4 C20 124.5(12) . . ?
C25 N4 C20 124.8(12) . . ?
C23 N5 C24 104.0(11) . . ?
C23 N5 Cd1 126.5(8) . 2_575 ?
C24 N5 Cd1 129.3(10) . 2_575 ?
C1 O1 Cd1 94.6(7) . 4_444 ?
C1 O2 Cd1 86.0(9) . 4_444 ?
C13 O3 Cd1 92.1(8) . . ?
C13 O4 Cd1 96.6(8) . . ?
N2 Cd1 N5 105.50(18) . 2_475 ?
N2 Cd1 O4 97.7(4) . . ?
N5 Cd1 O4 140.3(4) 2_475 . ?
N2 Cd1 O1 140.8(4) . 4_445 ?
N5 Cd1 O1 94.6(4) 2_475 4_445 ?
O4 Cd1 O1 86.7(2) . 4_445 ?
N2 Cd1 O3 91.2(4) . . ?
N5 Cd1 O3 95.2(4) 2_475 . ?
O4 Cd1 O3 52.0(4) . . ?
O1 Cd1 O3 120.6(4) 4_445 . ?
N2 Cd1 O2 89.7(4) . 4_445 ?
N5 Cd1 O2 90.5(4) 2_475 4_445 ?
O4 Cd1 O2 121.7(4) . 4_445 ?
O1 Cd1 O2 56.2(3) 4_445 4_445 ?
O3 Cd1 O2 173.8(3) . 4_445 ?
N2 Cd1 C13 93.4(3) . . ?
N5 Cd1 C13 119.1(3) 2_475 . ?
O4 Cd1 C13 26.3(4) . . ?
O1 Cd1 C13 105.9(3) 4_445 . ?
O3 Cd1 C13 25.8(3) . . ?
O2 Cd1 C13 148.0(4) 4_445 . ?
N2 Cd1 C1 116.7(4) . 4_445 ?
N5 Cd1 C1 92.1(3) 2_475 4_445 ?
O4 Cd1 C1 105.7(4) . 4_445 ?
O1 Cd1 C1 27.5(3) 4_445 4_445 ?
O3 Cd1 C1 148.0(4) . 4_445 ?
O2 Cd1 C1 28.7(4) 4_445 4_445 ?
C13 Cd1 C1 129.46(18) . 4_445 ?

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
C20 C19 C18 C17 7(2) . . . . ?
C10 C11 C12 N1 -40(2) . . . . ?
C4 C3 C2 C7 -24(2) . . . . ?
C4 C3 C2 C1 -170.0(13) . . . . ?
C6 C7 C2 C3 43(2) . . . . ?
C6 C7 C2 C1 -171.5(13) . . . . ?
C3 C2 C1 O1 145.6(15) . . . . ?
C7 C2 C1 O1 0(2) . . . . ?
C3 C2 C1 O2 -32.3(19) . . . . ?
C7 C2 C1 O2 -177.6(14) . . . . ?
C3 C2 C1 Cd1 89(10) . . . 4_444 ?
C7 C2 C1 Cd1 -56(10) . . . 4_444 ?
N5 C24 C25 N4 -7.8(16) . . . . ?
O3 C13 C10 C9 -169.1(16) . . . . ?
O4 C13 C10 C9 7(2) . . . . ?
Cd1 C13 C10 C9 38(12) . . . . ?
O3 C13 C10 C11 36.7(19) . . . . ?
O4 C13 C10 C11 -146.9(13) . . . . ?
Cd1 C13 C10 C11 -116(11) . . . . ?
C12 C11 C10 C9 29(2) . . . . ?
C12 C11 C10 C13 -175.6(12) . . . . ?
C19 C18 C17 N3 179.0(14) . . . . ?
C19 C18 C17 C22 6(2) . . . . ?
C18 C17 C22 C21 -11.1(19) . . . . ?
N3 C17 C22 C21 176.6(13) . . . . ?
C17 C22 C21 C20 2.6(18) . . . . ?
C18 C19 C20 C21 -16(2) . . . . ?
C18 C19 C20 N4 177.4(14) . . . . ?
C22 C21 C20 C19 12(2) . . . . ?
C22 C21 C20 N4 178.2(13) . . . . ?
C13 C10 C9 C8 -169.1(13) . . . . ?
C11 C10 C9 C8 -14(2) . . . . ?
N1 C8 C9 C10 15(3) . . . . ?
N1 C5 C4 C3 -174.9(12) . . . . ?
C6 C5 C4 C3 -12(3) . . . . ?
C2 C3 C4 C5 10(3) . . . . ?
C2 C7 C6 C5 -41(2) . . . . ?
C4 C5 C6 C7 27(3) . . . . ?
N1 C5 C6 C7 -169.4(15) . . . . ?
N3 C15 C14 N2 -4.8(15) . . . . ?
C9 C8 N1 C5 -175.1(15) . . . . ?
C9 C8 N1 C12 -25(3) . . . . ?
C4 C5 N1 C8 -18(2) . . . . ?
C6 C5 N1 C8 178(3) . . . . ?
C4 C5 N1 C12 -167(2) . . . . ?
C6 C5 N1 C12 29.3(18) . . . . ?
C11 C12 N1 C8 37(2) . . . . ?
C11 C12 N1 C5 -171.3(11) . . . . ?
N3 C16 N2 C14 2.5(16) . . . . ?
N3 C16 N2 Cd1 173.4(8) . . . . ?
C15 C14 N2 C16 1.5(16) . . . . ?
C15 C14 N2 Cd1 -170.3(8) . . . . ?
C18 C17 N3 C15 7(2) . . . . ?
C22 C17 N3 C15 179.4(11) . . . . ?
C18 C17 N3 C16 -177.0(13) . . . . ?
C22 C17 N3 C16 -5(2) . . . . ?
C14 C15 N3 C17 -177.6(14) . . . . ?
C14 C15 N3 C16 6.0(14) . . . . ?
N2 C16 N3 C17 178.1(13) . . . . ?
N2 C16 N3 C15 -5.4(15) . . . . ?
N5 C23 N4 C25 -4.5(16) . . . . ?
N5 C23 N4 C20 176.2(13) . . . . ?
C24 C25 N4 C23 7.5(16) . . . . ?
C24 C25 N4 C20 -173.2(14) . . . . ?
C19 C20 N4 C23 -5(3) . . . . ?
C21 C20 N4 C23 -172.1(12) . . . . ?
C19 C20 N4 C25 175.5(13) . . . . ?
C21 C20 N4 C25 9(2) . . . . ?
N4 C23 N5 C24 -0.4(15) . . . . ?
N4 C23 N5 Cd1 -176.9(9) . . . 2_575 ?
C25 C24 N5 C23 5.3(16) . . . . ?
C25 C24 N5 Cd1 -178.4(9) . . . 2_575 ?
O2 C1 O1 Cd1 3.3(14) . . . 4_444 ?
C2 C1 O1 Cd1 -174.4(9) . . . 4_444 ?
O1 C1 O2 Cd1 -3.1(13) . . . 4_444 ?
C2 C1 O2 Cd1 174.7(10) . . . 4_444 ?
O4 C13 O3 Cd1 5.9(13) . . . . ?
C10 C13 O3 Cd1 -177.7(10) . . . . ?
O3 C13 O4 Cd1 -6.2(14) . . . . ?
C10 C13 O4 Cd1 177.3(9) . . . . ?
C16 N2 Cd1 N5 41.0(13) . . . 2_475 ?
C14 N2 Cd1 N5 -149.3(8) . . . 2_475 ?
C16 N2 Cd1 O4 -171.5(12) . . . . ?
C14 N2 Cd1 O4 -1.7(10) . . . . ?
C16 N2 Cd1 O1 -77.1(14) . . . 4_445 ?
C14 N2 Cd1 O1 92.6(10) . . . 4_445 ?
C16 N2 Cd1 O3 136.7(12) . . . . ?
C14 N2 Cd1 O3 -53.5(10) . . . . ?
C16 N2 Cd1 O2 -49.4(12) . . . 4_445 ?
C14 N2 Cd1 O2 120.3(10) . . . 4_445 ?
C16 N2 Cd1 C13 162.5(12) . . . . ?
C14 N2 Cd1 C13 -27.8(10) . . . . ?
C16 N2 Cd1 C1 -59.5(13) . . . 4_445 ?
C14 N2 Cd1 C1 110.2(10) . . . 4_445 ?
C13 O4 Cd1 N2 -82.0(8) . . . . ?
C13 O4 Cd1 N5 43.9(11) . . . 2_475 ?
C13 O4 Cd1 O1 137.1(7) . . . 4_445 ?
C13 O4 Cd1 O3 3.4(8) . . . . ?
C13 O4 Cd1 O2 -176.5(7) . . . 4_445 ?
C13 O4 Cd1 C1 157.3(8) . . . 4_445 ?
C13 O3 Cd1 N2 95.5(9) . . . . ?
C13 O3 Cd1 N5 -158.9(9) . . . 2_475 ?
C13 O3 Cd1 O4 -3.5(8) . . . . ?
C13 O3 Cd1 O1 -60.4(10) . . . 4_445 ?
C13 O3 Cd1 O2 -3(5) . . . 4_445 ?
C13 O3 Cd1 C1 -56.4(10) . . . 4_445 ?
O3 C13 Cd1 N2 -85.6(10) . . . . ?
O4 C13 Cd1 N2 100.6(8) . . . . ?
C10 C13 Cd1 N2 69(11) . . . . ?
O3 C13 Cd1 N5 24.3(10) . . . 2_475 ?
O4 C13 Cd1 N5 -149.6(8) . . . 2_475 ?
C10 C13 Cd1 N5 179(100) . . . 2_475 ?
O3 C13 Cd1 O4 173.8(14) . . . . ?
C10 C13 Cd1 O4 -32(11) . . . . ?
O3 C13 Cd1 O1 128.9(10) . . . 4_445 ?
O4 C13 Cd1 O1 -44.9(7) . . . 4_445 ?
C10 C13 Cd1 O1 -77(11) . . . 4_445 ?
O4 C13 Cd1 O3 -173.8(14) . . . . ?
C10 C13 Cd1 O3 154(12) . . . . ?
O3 C13 Cd1 O2 179.5(11) . . . 4_445 ?
O4 C13 Cd1 O2 5.6(12) . . . 4_445 ?
C10 C13 Cd1 O2 -26(12) . . . 4_445 ?
O3 C13 Cd1 C1 145.1(8) . . . 4_445 ?
O4 C13 Cd1 C1 -28.7(10) . . . 4_445 ?
C10 C13 Cd1 C1 -61(12) . . . 4_445 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.226
####################################################################### 
# 
# 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_127
_database_code_depnum_ccdc_archive 'CCDC 1978115'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 N12 O11 Zn2'
_chemical_formula_weight         1358.07

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_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                   22.4550(10)
_cell_length_b                   13.5382(6)
_cell_length_c                   24.5285(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0620(10)
_cell_angle_gamma                90.00
_cell_volume                     6910.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    582
_cell_measurement_theta_min      0.99
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25452
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.34
_reflns_number_total             8608
_reflns_number_gt                6120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1618P)²+7.4599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8608
_refine_ls_number_parameters     392
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.086
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22463(2) 0.17613(3) 0.203563(16) 0.03985(18) Uani 1 1 d . . .
N4 N -0.10028(16) -0.5520(2) -0.18972(14) 0.0461(7) Uani 1 1 d . . .
N1 N 0.1918(2) 0.5074(3) 0.47308(15) 0.0566(9) Uani 1 1 d . . .
C11 C 0.2196(4) 0.5550(5) 0.5753(2) 0.0865(19) Uani 1 1 d . . .
H11A H 0.1817 0.5388 0.5835 0.104 Uiso 1 1 calc R . .
H11B H 0.2565 0.5453 0.6115 0.104 Uiso 1 1 calc R . .
O1 O 0.19202(18) 0.2565(2) 0.25160(14) 0.0655(9) Uani 1 1 d . . .
O2 O 0.2197(2) 0.1405(3) 0.32067(15) 0.0764(10) Uani 1 1 d . . .
N3 N 0.13253(19) -0.0880(2) 0.13292(15) 0.0561(9) Uani 1 1 d . . .
C5 C 0.1927(2) 0.4383(2) 0.43023(15) 0.0429(8) Uani 1 1 d . . .
N5 N -0.18356(16) -0.6296(2) -0.25249(13) 0.0440(7) Uani 1 1 d . . .
C23 C 0.0041(2) -0.3560(3) -0.05383(19) 0.0524(9) Uani 1 1 d . . .
C17 C 0.1032(2) -0.1545(3) 0.08525(19) 0.0560(11) Uani 1 1 d . . .
N2 N 0.17623(17) 0.0466(2) 0.18162(14) 0.0495(8) Uani 1 1 d . . .
C26 C -0.06395(19) -0.4852(3) -0.14308(18) 0.0486(9) Uani 1 1 d . . .
C29 C -0.16469(19) -0.5654(3) -0.20941(17) 0.0455(8) Uani 1 1 d . . .
H29 H -0.1918 -0.5333 -0.1944 0.055 Uiso 1 1 calc R . .
C31 C -0.0772(2) -0.6124(3) -0.2221(2) 0.0564(10) Uani 1 1 d . . .
H31 H -0.0346 -0.6199 -0.2181 0.068 Uiso 1 1 calc R . .
C20 C 0.0404(2) -0.2860(3) -0.00582(19) 0.0534(10) Uani 1 1 d . . .
C16 C 0.1529(2) 0.0049(3) 0.12918(17) 0.0506(9) Uani 1 1 d . . .
H16 H 0.1507 0.0352 0.0945 0.061 Uiso 1 1 calc R . .
C28 C 0.0304(2) -0.4456(3) -0.0607(2) 0.0636(12) Uani 1 1 d . . .
H28 H 0.0717 -0.4619 -0.0352 0.076 Uiso 1 1 calc R . .
C27 C -0.0035(2) -0.5112(3) -0.1044(2) 0.0607(12) Uani 1 1 d . . .
H27 H 0.0142 -0.5719 -0.1077 0.073 Uiso 1 1 calc R . .
C7 C 0.1954(3) 0.2677(3) 0.4004(2) 0.0756(16) Uani 1 1 d . . .
H7 H 0.2086 0.2037 0.4131 0.091 Uiso 1 1 calc R . .
C1 C 0.2003(2) 0.2233(3) 0.30288(19) 0.0540(10) Uani 1 1 d . . .
C24 C -0.0566(2) -0.3325(3) -0.0932(2) 0.0608(12) Uani 1 1 d . . .
H24 H -0.0747 -0.2723 -0.0895 0.073 Uiso 1 1 calc R . .
C30 C -0.1292(2) -0.6589(3) -0.2613(2) 0.0553(10) Uani 1 1 d . . .
H30 H -0.1282 -0.7036 -0.2897 0.066 Uiso 1 1 calc R . .
C25 C -0.0910(2) -0.3957(3) -0.13765(19) 0.0557(10) Uani 1 1 d . . .
H25 H -0.1318 -0.3785 -0.1638 0.067 Uiso 1 1 calc R . .
C22 C 0.1173(3) -0.2536(3) 0.0921(2) 0.0698(14) Uani 1 1 d . . .
H22 H 0.1486 -0.2766 0.1267 0.084 Uiso 1 1 calc R . .
C21 C 0.0852(2) -0.3190(3) 0.0477(2) 0.0635(13) Uani 1 1 d . . .
H21 H 0.0936 -0.3863 0.0536 0.076 Uiso 1 1 calc R . .
C2 C 0.1863(4) 0.2949(4) 0.3433(2) 0.0818(18) Uani 1 1 d . . .
C14 C 0.1710(3) -0.0231(4) 0.2207(2) 0.0710(14) Uani 1 1 d . . .
H14 H 0.1834 -0.0141 0.2610 0.085 Uiso 1 1 calc R . .
C8 C 0.1843(3) 0.6083(3) 0.4581(2) 0.0741(15) Uani 1 1 d . . .
H8A H 0.1458 0.6159 0.4230 0.089 Uiso 1 1 calc R . .
H8B H 0.2204 0.6289 0.4482 0.089 Uiso 1 1 calc R . .
C3 C 0.1917(3) 0.3977(3) 0.3339(2) 0.0740(16) Uani 1 1 d . . .
H3 H 0.1998 0.4192 0.3013 0.089 Uiso 1 1 calc R . .
C18 C 0.0613(3) -0.1204(3) 0.0319(2) 0.0756(16) Uani 1 1 d . . .
H18 H 0.0539 -0.0529 0.0262 0.091 Uiso 1 1 calc R . .
C19 C 0.0300(3) -0.1853(3) -0.0135(2) 0.0740(16) Uani 1 1 d . . .
H19 H 0.0018 -0.1611 -0.0494 0.089 Uiso 1 1 calc R . .
C9 C 0.1798(3) 0.6748(4) 0.5028(3) 0.0829(19) Uani 1 1 d . . .
H9A H 0.1902 0.7406 0.4934 0.100 Uiso 1 1 calc R . .
H9B H 0.1352 0.6761 0.4989 0.100 Uiso 1 1 calc R . .
C6 C 0.1849(4) 0.3363(3) 0.4399(2) 0.0799(18) Uani 1 1 d . . .
H6 H 0.1734 0.3154 0.4707 0.096 Uiso 1 1 calc R . .
C10 C 0.2164(4) 0.6574(5) 0.5609(3) 0.094(2) Uani 1 1 d . . .
C15 C 0.1453(3) -0.1058(4) 0.1913(2) 0.0725(15) Uani 1 1 d . . .
H15 H 0.1375 -0.1643 0.2074 0.087 Uiso 1 1 calc R . .
C12 C 0.2240(3) 0.4844(4) 0.5326(2) 0.0775(15) Uani 1 1 d . . .
H12A H 0.2692 0.4751 0.5396 0.093 Uiso 1 1 calc R . .
H12B H 0.2078 0.4216 0.5401 0.093 Uiso 1 1 calc R . .
C4 C 0.1846(4) 0.4678(3) 0.3746(2) 0.093(2) Uani 1 1 d . . .
H4 H 0.1745 0.5332 0.3632 0.112 Uiso 1 1 calc R . .
C13 C 0.2109(5) 0.7338(7) 0.6041(4) 0.123(4) Uani 1 1 d . . .
O3 O 0.2448(4) 0.7079(6) 0.6596(3) 0.162(3) Uani 1 1 d U . .
O4 O 0.1816(5) 0.8041(5) 0.5924(4) 0.187(5) Uani 1 1 d . . .
O5 O -0.0561(4) -0.7316(7) -0.3464(4) 0.161(3) Uiso 1 1 d . . .
N6 N -0.0704(5) -0.8925(8) -0.3724(5) 0.151(3) Uiso 1 1 d . . .
C32 C -0.0540(5) -0.8008(9) -0.3785(5) 0.140(3) Uiso 1 1 d . . .
H32 H -0.0400 -0.7874 -0.4090 0.168 Uiso 1 1 calc R . .
C33 C -0.0864(8) -0.9194(13) -0.3281(7) 0.242(7) Uiso 1 1 d . . .
H33A H -0.0962 -0.9887 -0.3310 0.362 Uiso 1 1 calc R . .
H33B H -0.1234 -0.8826 -0.3292 0.362 Uiso 1 1 calc R . .
H33C H -0.0512 -0.9065 -0.2917 0.362 Uiso 1 1 calc R . .
C34 C -0.0794(12) -0.9417(19) -0.4235(9) 0.377(15) Uiso 1 1 d . . .
H34A H -0.0929 -1.0081 -0.4207 0.565 Uiso 1 1 calc R . .
H34B H -0.0398 -0.9428 -0.4300 0.565 Uiso 1 1 calc R . .
H34C H -0.1118 -0.9086 -0.4557 0.565 Uiso 1 1 calc R . .
O1W O 0.0000 0.229(2) 0.2500 0.325(11) Uiso 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.938(3) . ?
Zn1 N2 2.026(3) . ?
Zn1 N5 2.035(3) 8_546 ?
Zn1 O3 2.049(7) 6_565 ?
N4 C29 1.354(5) . ?
N4 C31 1.370(5) . ?
N4 C26 1.446(5) . ?
N1 C12 1.400(6) . ?
N1 C8 1.408(6) . ?
N1 C5 1.413(5) . ?
C11 C10 1.425(9) . ?
C11 C12 1.449(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O1 C1 1.282(5) . ?
O2 C1 1.221(6) . ?
N3 C16 1.353(5) . ?
N3 C15 1.371(6) . ?
N3 C17 1.426(5) . ?
C5 C4 1.368(6) . ?
C5 C6 1.422(6) . ?
N5 C29 1.310(5) . ?
N5 C30 1.376(6) . ?
N5 Zn1 2.035(3) 8_445 ?
C23 C24 1.379(6) . ?
C23 C28 1.386(6) . ?
C23 C20 1.493(5) . ?
C17 C22 1.374(6) . ?
C17 C18 1.373(6) . ?
N2 C16 1.319(5) . ?
N2 C14 1.381(5) . ?
C26 C27 1.378(6) . ?
C26 C25 1.384(6) . ?
C29 H29 0.9300 . ?
C31 C30 1.355(6) . ?
C31 H31 0.9300 . ?
C20 C19 1.383(6) . ?
C20 C21 1.395(6) . ?
C16 H16 0.9300 . ?
C28 C27 1.380(6) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C7 C2 1.389(7) . ?
C7 C6 1.423(6) . ?
C7 H7 0.9300 . ?
C1 C2 1.502(6) . ?
C24 C25 1.373(6) . ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C25 H25 0.9300 . ?
C22 C21 1.377(6) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C2 C3 1.423(7) . ?
C14 C15 1.340(7) . ?
C14 H14 0.9300 . ?
C8 C9 1.450(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 C4 1.428(6) . ?
C3 H3 0.9300 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C9 C10 1.373(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6 0.9300 . ?
C10 C13 1.518(8) . ?
C15 H15 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4 0.9300 . ?
C13 O4 1.131(14) . ?
C13 O3 1.334(14) . ?
O3 Zn1 2.049(7) 6_566 ?
O5 C32 1.236(12) . ?
N6 C33 1.317(16) . ?
N6 C32 1.320(13) . ?
N6 C34 1.37(2) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 111.09(16) . . ?
O1 Zn1 N5 112.99(14) . 8_546 ?
N2 Zn1 N5 102.04(13) . 8_546 ?
O1 Zn1 O3 95.7(2) . 6_565 ?
N2 Zn1 O3 136.5(3) . 6_565 ?
N5 Zn1 O3 97.8(2) 8_546 6_565 ?
C29 N4 C31 107.4(3) . . ?
C29 N4 C26 125.2(3) . . ?
C31 N4 C26 127.5(4) . . ?
C12 N1 C8 116.9(4) . . ?
C12 N1 C5 118.9(4) . . ?
C8 N1 C5 118.8(4) . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C1 O1 Zn1 116.8(3) . . ?
C16 N3 C15 106.9(3) . . ?
C16 N3 C17 126.5(4) . . ?
C15 N3 C17 126.5(4) . . ?
C4 C5 N1 121.0(4) . . ?
C4 C5 C6 118.1(4) . . ?
N1 C5 C6 118.8(4) . . ?
C29 N5 C30 106.3(3) . . ?
C29 N5 Zn1 126.1(3) . 8_445 ?
C30 N5 Zn1 127.6(3) . 8_445 ?
C24 C23 C28 118.1(4) . . ?
C24 C23 C20 120.6(4) . . ?
C28 C23 C20 121.3(4) . . ?
C22 C17 C18 119.2(4) . . ?
C22 C17 N3 120.2(4) . . ?
C18 C17 N3 120.6(4) . . ?
C16 N2 C14 106.1(3) . . ?
C16 N2 Zn1 127.3(3) . . ?
C14 N2 Zn1 125.7(3) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 N4 120.2(4) . . ?
C25 C26 N4 119.1(3) . . ?
N5 C29 N4 110.8(4) . . ?
N5 C29 H29 124.6 . . ?
N4 C29 H29 124.6 . . ?
C30 C31 N4 106.1(4) . . ?
C30 C31 H31 127.0 . . ?
N4 C31 H31 127.0 . . ?
C19 C20 C21 118.0(4) . . ?
C19 C20 C23 120.2(4) . . ?
C21 C20 C23 121.8(4) . . ?
N2 C16 N3 110.6(3) . . ?
N2 C16 H16 124.7 . . ?
N3 C16 H16 124.7 . . ?
C27 C28 C23 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O2 C1 O1 125.0(4) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 C2 115.6(4) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C31 C30 N5 109.4(4) . . ?
C31 C30 H30 125.3 . . ?
N5 C30 H30 125.3 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C7 C2 C3 115.7(4) . . ?
C7 C2 C1 120.4(5) . . ?
C3 C2 C1 118.2(4) . . ?
C15 C14 N2 109.2(4) . . ?
C15 C14 H14 125.4 . . ?
N2 C14 H14 125.4 . . ?
N1 C8 C9 116.1(5) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9A 107.4 . . ?
C8 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
C8 C9 H9B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
C5 C6 C7 117.3(4) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C9 C10 C11 112.3(5) . . ?
C9 C10 C13 115.7(8) . . ?
C11 C10 C13 119.9(7) . . ?
C14 C15 N3 107.1(4) . . ?
C14 C15 H15 126.5 . . ?
N3 C15 H15 126.5 . . ?
N1 C12 C11 117.3(5) . . ?
N1 C12 H12A 108.0 . . ?
C11 C12 H12A 108.0 . . ?
N1 C12 H12B 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
O4 C13 O3 122.2(7) . . ?
O4 C13 C10 126.1(11) . . ?
O3 C13 C10 111.6(10) . . ?
C13 O3 Zn1 100.5(7) . 6_566 ?
C33 N6 C32 121.9(13) . . ?
C33 N6 C34 129.1(17) . . ?
C32 N6 C34 107.7(15) . . ?
O5 C32 N6 124.2(12) . . ?
O5 C32 H32 117.9 . . ?
N6 C32 H32 117.9 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 O1 C1 66.0(4) . . . . ?
N5 Zn1 O1 C1 -48.0(4) 8_546 . . . ?
O3 Zn1 O1 C1 -149.0(4) 6_565 . . . ?
C12 N1 C5 C4 -155.1(6) . . . . ?
C8 N1 C5 C4 -1.9(8) . . . . ?
C12 N1 C5 C6 41.5(7) . . . . ?
C8 N1 C5 C6 -165.2(5) . . . . ?
C16 N3 C17 C22 142.1(5) . . . . ?
C15 N3 C17 C22 -38.2(8) . . . . ?
C16 N3 C17 C18 -36.9(8) . . . . ?
C15 N3 C17 C18 142.8(6) . . . . ?
O1 Zn1 N2 C16 133.6(4) . . . . ?
N5 Zn1 N2 C16 -105.7(4) 8_546 . . . ?
O3 Zn1 N2 C16 9.5(5) 6_565 . . . ?
O1 Zn1 N2 C14 -58.3(4) . . . . ?
N5 Zn1 N2 C14 62.4(4) 8_546 . . . ?
O3 Zn1 N2 C14 177.6(5) 6_565 . . . ?
C29 N4 C26 C27 143.2(5) . . . . ?
C31 N4 C26 C27 -37.1(7) . . . . ?
C29 N4 C26 C25 -36.3(6) . . . . ?
C31 N4 C26 C25 143.5(5) . . . . ?
C30 N5 C29 N4 -0.2(4) . . . . ?
Zn1 N5 C29 N4 179.4(2) 8_445 . . . ?
C31 N4 C29 N5 -0.6(5) . . . . ?
C26 N4 C29 N5 179.2(4) . . . . ?
C29 N4 C31 C30 1.2(5) . . . . ?
C26 N4 C31 C30 -178.6(4) . . . . ?
C24 C23 C20 C19 -28.9(8) . . . . ?
C28 C23 C20 C19 150.4(6) . . . . ?
C24 C23 C20 C21 150.8(5) . . . . ?
C28 C23 C20 C21 -29.9(8) . . . . ?
C14 N2 C16 N3 0.5(5) . . . . ?
Zn1 N2 C16 N3 170.4(3) . . . . ?
C15 N3 C16 N2 -1.4(6) . . . . ?
C17 N3 C16 N2 178.4(4) . . . . ?
C24 C23 C28 C27 -1.8(8) . . . . ?
C20 C23 C28 C27 178.9(5) . . . . ?
C25 C26 C27 C28 -1.2(8) . . . . ?
N4 C26 C27 C28 179.3(5) . . . . ?
C23 C28 C27 C26 2.0(8) . . . . ?
Zn1 O1 C1 O2 -9.5(7) . . . . ?
Zn1 O1 C1 C2 168.7(4) . . . . ?
C28 C23 C24 C25 0.8(8) . . . . ?
C20 C23 C24 C25 -179.9(5) . . . . ?
N4 C31 C30 N5 -1.4(5) . . . . ?
C29 N5 C30 C31 1.0(5) . . . . ?
Zn1 N5 C30 C31 -178.6(3) 8_445 . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C27 C26 C25 C24 0.2(8) . . . . ?
N4 C26 C25 C24 179.7(5) . . . . ?
C18 C17 C22 C21 -6.2(9) . . . . ?
N3 C17 C22 C21 174.8(5) . . . . ?
C17 C22 C21 C20 3.4(9) . . . . ?
C19 C20 C21 C22 1.1(9) . . . . ?
C23 C20 C21 C22 -178.6(5) . . . . ?
C6 C7 C2 C3 24.1(10) . . . . ?
C6 C7 C2 C1 177.3(6) . . . . ?
O2 C1 C2 C7 0.2(9) . . . . ?
O1 C1 C2 C7 -178.2(6) . . . . ?
O2 C1 C2 C3 152.7(6) . . . . ?
O1 C1 C2 C3 -25.7(8) . . . . ?
C16 N2 C14 C15 0.6(7) . . . . ?
Zn1 N2 C14 C15 -169.5(4) . . . . ?
C12 N1 C8 C9 -29.9(8) . . . . ?
C5 N1 C8 C9 176.3(5) . . . . ?
C7 C2 C3 C4 -20.5(10) . . . . ?
C1 C2 C3 C4 -174.2(6) . . . . ?
C22 C17 C18 C19 4.5(10) . . . . ?
N3 C17 C18 C19 -176.4(6) . . . . ?
C21 C20 C19 C18 -2.8(10) . . . . ?
C23 C20 C19 C18 176.9(6) . . . . ?
C17 C18 C19 C20 0.0(11) . . . . ?
N1 C8 C9 C10 37.3(9) . . . . ?
C4 C5 C6 C7 25.2(9) . . . . ?
N1 C5 C6 C7 -171.0(5) . . . . ?
C2 C7 C6 C5 -26.8(10) . . . . ?
C8 C9 C10 C11 -40.3(9) . . . . ?
C8 C9 C10 C13 177.0(5) . . . . ?
C12 C11 C10 C9 38.4(10) . . . . ?
C12 C11 C10 C13 179.3(7) . . . . ?
N2 C14 C15 N3 -1.5(7) . . . . ?
C16 N3 C15 C14 1.7(7) . . . . ?
C17 N3 C15 C14 -178.1(5) . . . . ?
C8 N1 C12 C11 29.0(8) . . . . ?
C5 N1 C12 C11 -177.2(5) . . . . ?
C10 C11 C12 N1 -33.9(9) . . . . ?
N1 C5 C4 C3 174.2(6) . . . . ?
C6 C5 C4 C3 -22.4(10) . . . . ?
C2 C3 C4 C5 20.4(10) . . . . ?
C9 C10 C13 O4 -2.9(11) . . . . ?
C11 C10 C13 O4 -142.6(8) . . . . ?
C9 C10 C13 O3 176.0(6) . . . . ?
C11 C10 C13 O3 36.4(9) . . . . ?
O4 C13 O3 Zn1 0.2(8) . . . 6_566 ?
C10 C13 O3 Zn1 -178.9(4) . . . 6_566 ?
C33 N6 C32 O5 -5(2) . . . . ?
C34 N6 C32 O5 163.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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 1978117'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H54 N10 O15 Zn2'
_chemical_formula_weight         1333.91

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   23.392(4)
_cell_length_b                   11.662(2)
_cell_length_c                   27.060(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7382(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    582
_cell_measurement_theta_min      0.99
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28100
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         21.32
_reflns_number_total             4132
_reflns_number_gt                2358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4132
_refine_ls_number_parameters     393
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.3464
_refine_ls_wR_factor_gt          0.2779
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1919(2) -0.1816(4) 0.3071(2) 0.0781(19) Uani 1 1 d U . 1
C2 C 0.1791(3) -0.0891(5) 0.26898(19) 0.102(2) Uani 1 1 d U . 1
H2 H 0.1474 -0.0438 0.2824 0.122 Uiso 1 1 calc R . 1
C3 C 0.1583(3) -0.1380(6) 0.2218(2) 0.107(2) Uani 1 1 d U . 1
H3A H 0.1865 -0.1913 0.2089 0.129 Uiso 1 1 calc R . 1
H3B H 0.1232 -0.1801 0.2276 0.129 Uiso 1 1 calc R . 1
C4 C 0.1478(2) -0.0469(5) 0.18484(15) 0.1083(3) Uani 1 1 d U . 1
H4A H 0.1378 -0.0819 0.1535 0.130 Uiso 1 1 calc RD . 1
H4B H 0.1156 -0.0006 0.1955 0.130 Uiso 1 1 calc R . 1
C5 C 0.2157(3) 0.0774(5) 0.22329(18) 0.115(3) Uani 1 1 d . . 1
H5A H 0.1867 0.1306 0.2348 0.139 Uiso 1 1 calc R . 1
H5B H 0.2506 0.1206 0.2176 0.139 Uiso 1 1 calc R . 1
C6 C 0.2263(3) -0.0098(5) 0.2621(2) 0.101(2) Uani 1 1 d U . 1
H6A H 0.2603 -0.0531 0.2534 0.121 Uiso 1 1 calc R . 1
H6B H 0.2338 0.0290 0.2931 0.121 Uiso 1 1 calc R . 1
C7 C 0.2018(2) 0.0857(5) 0.13370(18) 0.0794(16) Uani 1 1 d U . 1
C8 C 0.1895(2) 0.0357(4) 0.08795(14) 0.0828(19) Uani 1 1 d U . 1
H8 H 0.1753 -0.0387 0.0877 0.099 Uiso 1 1 calc RD . 1
C9 C 0.1971(2) 0.0890(5) 0.04398(18) 0.0792(19) Uani 1 1 d U . 1
H9 H 0.1877 0.0507 0.0150 0.095 Uiso 1 1 calc R . 1
C10 C 0.2184(2) 0.1982(4) 0.04139(19) 0.0690(16) Uani 1 1 d U . 1
C11 C 0.2277(2) 0.2560(6) 0.0856(3) 0.1000(3) Uani 1 1 d U . 1
H11 H 0.2393 0.3323 0.0847 0.120 Uiso 1 1 calc R . 1
C12 C 0.2201(2) 0.2012(5) 0.1322(3) 0.1005(3) Uani 1 1 d U . 1
H12 H 0.2270 0.2411 0.1614 0.121 Uiso 1 1 calc R . 1
C13 C 0.22670(17) 0.2563(4) -0.00627(17) 0.0529(15) Uani 1 1 d . . 1
C14 C 0.1169(2) -0.4301(5) 0.3651(2) 0.0800(19) Uani 1 1 d . . 1
H14 H 0.1103 -0.3904 0.3358 0.096 Uiso 1 1 calc R . 1
C15 C 0.0831(2) -0.5111(5) 0.3831(2) 0.101(2) Uani 1 1 d . . 1
H15 H 0.0494 -0.5383 0.3690 0.121 Uiso 1 1 calc R . 1
C16 C 0.1559(2) -0.4854(4) 0.43221(17) 0.0659(17) Uani 1 1 d . . 1
H16 H 0.1812 -0.4930 0.4586 0.079 Uiso 1 1 calc R . 1
C17 C 0.08736(19) -0.6341(4) 0.46100(18) 0.0598(16) Uani 1 1 d . . 1
C18 C 0.1241(2) -0.7138(4) 0.47906(18) 0.0648(17) Uani 1 1 d . . 1
H18 H 0.1627 -0.7109 0.4710 0.078 Uiso 1 1 calc R . 1
C19 C 0.1036(2) -0.7995(4) 0.50952(19) 0.0662(17) Uani 1 1 d . . 1
H19 H 0.1285 -0.8531 0.5231 0.079 Uiso 1 1 calc R . 1
C20 C 0.04540(19) -0.8047(4) 0.51973(17) 0.0529(15) Uani 1 1 d . . 1
C21 C 0.0106(2) -0.7221(4) 0.5007(2) 0.0672(18) Uani 1 1 d . . 1
C22 C 0.0308(2) -0.6346(4) 0.4716(2) 0.0764(19) Uani 1 1 d . . 1
H22 H 0.0066 -0.5778 0.4596 0.092 Uiso 1 1 calc R . 1
C23 C -0.0520(2) -0.7428(4) 0.5185(2) 0.086(2) Uani 1 1 d U . 1
H23A H -0.0655 -0.6809 0.5394 0.103 Uiso 1 1 calc R . 1
H23B H -0.0781 -0.7529 0.4910 0.103 Uiso 1 1 calc R . 1
C24 C 0.01231(17) -0.8872(4) 0.54732(17) 0.0541(15) Uani 1 1 d . . 1
C25 C -0.0441(2) -0.8522(4) 0.54720(19) 0.0635(16) Uani 1 1 d U . 1
C26 C -0.0869(2) -0.9163(4) 0.56896(18) 0.0653(16) Uani 1 1 d U . 1
H26 H -0.1247 -0.8917 0.5683 0.078 Uiso 1 1 calc R . 1
C27 C 0.02677(19) -0.9883(4) 0.57101(18) 0.0703(18) Uani 1 1 d . . 1
H27 H 0.0647 -1.0122 0.5722 0.084 Uiso 1 1 calc R . 1
C28 C -0.01627(19) -1.0542(4) 0.59313(17) 0.0638(16) Uani 1 1 d . . 1
H28 H -0.0069 -1.1226 0.6088 0.077 Uiso 1 1 calc R . 1
C29 C -0.07180(19) -1.0186(4) 0.59186(16) 0.0557(15) Uani 1 1 d U . 1
C30 C -0.16948(19) -1.0894(4) 0.59922(17) 0.0594(16) Uani 1 1 d . . 1
H30 H -0.1848 -1.0399 0.5758 0.071 Uiso 1 1 calc R . 1
C31 C -0.1092(2) -1.1750(4) 0.6472(2) 0.081(2) Uani 1 1 d . . 1
H31 H -0.0756 -1.1963 0.6631 0.097 Uiso 1 1 calc R . 1
C32 C -0.1605(2) -1.2224(5) 0.65295(18) 0.0679(17) Uani 1 1 d . . 1
H32 H -0.1688 -1.2823 0.6744 0.081 Uiso 1 1 calc R . 1
N1 N 0.1974(2) 0.0270(4) 0.17787(15) 0.0909(14) Uani 1 1 d U . 1
N2 N 0.16323(17) -0.4125(3) 0.39569(14) 0.0665(14) Uani 1 1 d . . 1
N3 N 0.10805(16) -0.5476(3) 0.42721(15) 0.0680(14) Uani 1 1 d . . 1
N4 N -0.11571(15) -1.0876(3) 0.61298(13) 0.0564(12) Uani 1 1 d . . 1
N5 N -0.19953(16) -1.1695(3) 0.62229(13) 0.0585(13) Uani 1 1 d . . 1
O1 O 0.20016(18) -0.1553(3) 0.34977(13) 0.0961(15) Uani 1 1 d . . 1
O2 O 0.1948(2) -0.2827(4) 0.29374(17) 0.131(2) Uani 1 1 d U . 1
O3 O 0.24538(15) 0.3563(3) -0.00686(11) 0.0728(12) Uani 1 1 d . . 1
O4 O 0.21557(13) 0.1994(3) -0.04525(11) 0.0644(11) Uani 1 1 d . . 1
OW1 O 0.0000 0.0025(12) 0.2500 0.345(8) Uiso 1 2 d S A 1
OW2 O -0.0395(5) -0.6848(10) 0.3424(4) 0.370(6) Uiso 1 1 d . B 1
OW3 O 0.0120(5) -0.1617(9) 0.2818(4) 0.350(6) Uiso 1 1 d . . 1
Zn1 Zn 0.21971(2) -0.28297(4) 0.391686(19) 0.05178(17) Uani 1 1 d . . 1
OW4 O -0.0863(9) -0.6250(17) 0.2784(9) 0.663(15) Uiso 1 1 d . C 1


_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
C1 O1 1.211(6) . ?
C1 O2 1.234(7) . ?
C1 C2 1.523(8) . ?
C2 C6 1.452(9) . ?
C2 C3 1.481(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.480(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.459(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.428(7) . ?
C5 C6 1.483(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.381(6) . ?
C7 C8 1.398(6) . ?
C7 C12 1.414(8) . ?
C8 C9 1.354(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(9) . ?
C10 C13 1.470(7) . ?
C11 C12 1.425(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O3 1.246(6) . ?
C13 O4 1.273(6) . ?
C14 C15 1.325(8) . ?
C14 N2 1.380(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.396(7) . ?
C15 H15 0.9300 . ?
C16 N2 1.315(6) . ?
C16 N3 1.341(6) . ?
C16 H16 0.9300 . ?
C17 C22 1.354(6) . ?
C17 C18 1.357(6) . ?
C17 N3 1.445(6) . ?
C18 C19 1.381(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(6) . ?
C20 C24 1.442(6) . ?
C21 C22 1.373(7) . ?
C21 C23 1.562(7) . ?
C22 H22 0.9300 . ?
C23 C25 1.506(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.380(6) . ?
C24 C27 1.384(7) . ?
C25 C26 1.382(6) . ?
C26 C29 1.391(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(6) . ?
C28 H28 0.9300 . ?
C29 N4 1.424(6) . ?
C30 N4 1.312(6) . ?
C30 N5 1.325(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.330(7) . ?
C31 N4 1.386(6) . ?
C31 H31 0.9300 . ?
C32 N5 1.380(6) . ?
C32 H32 0.9300 . ?
N2 Zn1 2.010(4) . ?
N5 Zn1 2.005(4) 3_436 ?
O1 Zn1 1.926(4) . ?
O4 Zn1 1.968(3) 8 ?
OW3 OW3 1.81(2) 4 ?
Zn1 O4 1.968(3) 8_556 ?
Zn1 N5 2.005(4) 3_536 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 120.8(5) . . ?
O1 C1 C2 119.9(5) . . ?
O2 C1 C2 119.3(5) . . ?
C6 C2 C3 112.6(5) . . ?
C6 C2 C1 112.9(5) . . ?
C3 C2 C1 112.1(5) . . ?
C6 C2 H2 106.2 . . ?
C3 C2 H2 106.2 . . ?
C1 C2 H2 106.2 . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 112.3(4) . . ?
N1 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 112.1(5) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C2 C6 C5 113.6(5) . . ?
C2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 123.0(5) . . ?
N1 C7 C12 121.3(5) . . ?
C8 C7 C12 115.7(5) . . ?
C9 C8 C7 124.0(5) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 117.7(5) . . ?
C9 C10 C13 121.5(5) . . ?
C11 C10 C13 120.7(5) . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 119.3(6) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O3 C13 O4 123.3(4) . . ?
O3 C13 C10 119.3(4) . . ?
O4 C13 C10 117.4(4) . . ?
C15 C14 N2 110.8(5) . . ?
C15 C14 H14 124.6 . . ?
N2 C14 H14 124.6 . . ?
C14 C15 N3 106.4(5) . . ?
C14 C15 H15 126.8 . . ?
N3 C15 H15 126.8 . . ?
N2 C16 N3 112.5(4) . . ?
N2 C16 H16 123.8 . . ?
N3 C16 H16 123.8 . . ?
C22 C17 C18 122.7(5) . . ?
C22 C17 N3 117.6(4) . . ?
C18 C17 N3 119.6(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 C24 110.3(4) . . ?
C19 C20 C24 131.1(4) . . ?
C20 C21 C22 122.5(4) . . ?
C20 C21 C23 109.5(4) . . ?
C22 C21 C23 127.9(4) . . ?
C17 C22 C21 117.4(5) . . ?
C17 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C25 C23 C21 100.0(4) . . ?
C25 C23 H23A 111.8 . . ?
C21 C23 H23A 111.8 . . ?
C25 C23 H23B 111.8 . . ?
C21 C23 H23B 111.8 . . ?
H23A C23 H23B 109.5 . . ?
C25 C24 C27 119.1(4) . . ?
C25 C24 C20 108.4(4) . . ?
C27 C24 C20 132.6(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 C23 111.7(4) . . ?
C26 C25 C23 126.0(4) . . ?
C25 C26 C29 118.0(4) . . ?
C25 C26 H26 121.0 . . ?
C29 C26 H26 121.0 . . ?
C24 C27 C28 119.3(4) . . ?
C24 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C26 120.9(4) . . ?
C28 C29 N4 120.3(4) . . ?
C26 C29 N4 118.7(4) . . ?
N4 C30 N5 112.7(4) . . ?
N4 C30 H30 123.6 . . ?
N5 C30 H30 123.6 . . ?
C32 C31 N4 106.5(4) . . ?
C32 C31 H31 126.8 . . ?
N4 C31 H31 126.8 . . ?
C31 C32 N5 110.0(4) . . ?
C31 C32 H32 125.0 . . ?
N5 C32 H32 125.0 . . ?
C7 N1 C5 121.2(5) . . ?
C7 N1 C4 117.6(4) . . ?
C5 N1 C4 111.8(4) . . ?
C16 N2 C14 104.7(4) . . ?
C16 N2 Zn1 127.7(3) . . ?
C14 N2 Zn1 126.6(3) . . ?
C16 N3 C15 105.7(4) . . ?
C16 N3 C17 126.4(4) . . ?
C15 N3 C17 127.9(4) . . ?
C30 N4 C31 106.5(4) . . ?
C30 N4 C29 125.9(4) . . ?
C31 N4 C29 127.2(4) . . ?
C30 N5 C32 104.3(4) . . ?
C30 N5 Zn1 127.3(3) . 3_436 ?
C32 N5 Zn1 127.8(3) . 3_436 ?
C1 O1 Zn1 113.8(4) . . ?
C13 O4 Zn1 116.8(3) . 8 ?
O1 Zn1 O4 96.68(14) . 8_556 ?
O1 Zn1 N5 109.05(17) . 3_536 ?
O4 Zn1 N5 110.31(14) 8_556 3_536 ?
O1 Zn1 N2 117.16(17) . . ?
O4 Zn1 N2 107.05(14) 8_556 . ?
N5 Zn1 N2 114.94(16) 3_536 . ?

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
O1 C1 C2 C6 63.8(7) . . . . ?
O2 C1 C2 C6 -115.0(6) . . . . ?
O1 C1 C2 C3 -167.9(5) . . . . ?
O2 C1 C2 C3 13.4(8) . . . . ?
C6 C2 C3 C4 -49.8(7) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C2 C3 C4 N1 53.5(6) . . . . ?
C3 C2 C6 C5 49.0(7) . . . . ?
C1 C2 C6 C5 177.1(5) . . . . ?
N1 C5 C6 C2 -51.3(7) . . . . ?
N1 C7 C8 C9 -175.4(5) . . . . ?
C12 C7 C8 C9 3.7(8) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 C11 -4.9(8) . . . . ?
C8 C9 C10 C13 180.0(5) . . . . ?
C9 C10 C11 C12 5.0(8) . . . . ?
C13 C10 C11 C12 -179.8(5) . . . . ?
N1 C7 C12 C11 175.7(5) . . . . ?
C8 C7 C12 C11 -3.4(8) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C9 C10 C13 O3 179.0(5) . . . . ?
C11 C10 C13 O3 4.0(7) . . . . ?
C9 C10 C13 O4 -2.8(7) . . . . ?
C11 C10 C13 O4 -177.7(4) . . . . ?
N2 C14 C15 N3 0.3(6) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
N3 C17 C18 C19 -177.0(4) . . . . ?
C17 C18 C19 C20 2.3(7) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C18 C19 C20 C24 175.8(5) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C24 C20 C21 C22 -178.1(5) . . . . ?
C19 C20 C21 C23 -177.9(4) . . . . ?
C24 C20 C21 C23 3.6(6) . . . . ?
C18 C17 C22 C21 -1.9(8) . . . . ?
N3 C17 C22 C21 175.1(4) . . . . ?
C20 C21 C22 C17 1.7(8) . . . . ?
C23 C21 C22 C17 179.7(5) . . . . ?
C20 C21 C23 C25 -3.0(5) . . . . ?
C22 C21 C23 C25 178.8(5) . . . . ?
C21 C20 C24 C25 -2.6(6) . . . . ?
C19 C20 C24 C25 179.0(5) . . . . ?
C21 C20 C24 C27 176.0(5) . . . . ?
C19 C20 C24 C27 -2.3(9) . . . . ?
C27 C24 C25 C26 -1.6(7) . . . . ?
C20 C24 C25 C26 177.2(5) . . . . ?
C27 C24 C25 C23 -178.3(5) . . . . ?
C20 C24 C25 C23 0.5(6) . . . . ?
C21 C23 C25 C24 1.4(6) . . . . ?
C21 C23 C25 C26 -175.1(5) . . . . ?
C24 C25 C26 C29 0.5(7) . . . . ?
C23 C25 C26 C29 176.7(5) . . . . ?
C25 C24 C27 C28 1.7(7) . . . . ?
C20 C24 C27 C28 -176.8(5) . . . . ?
C24 C27 C28 C29 -0.7(7) . . . . ?
C27 C28 C29 C26 -0.4(7) . . . . ?
C27 C28 C29 N4 178.0(4) . . . . ?
C25 C26 C29 C28 0.5(7) . . . . ?
C25 C26 C29 N4 -177.9(4) . . . . ?
N4 C31 C32 N5 1.5(6) . . . . ?
C8 C7 N1 C5 173.7(5) . . . . ?
C12 C7 N1 C5 -5.3(8) . . . . ?
C8 C7 N1 C4 -42.5(7) . . . . ?
C12 C7 N1 C4 138.4(5) . . . . ?
C6 C5 N1 C7 -160.2(5) . . . . ?
C6 C5 N1 C4 54.2(7) . . . . ?
C3 C4 N1 C7 156.6(5) . . . . ?
C3 C4 N1 C5 -56.4(6) . . . . ?
N3 C16 N2 C14 -0.4(5) . . . . ?
N3 C16 N2 Zn1 168.5(3) . . . . ?
C15 C14 N2 C16 0.1(6) . . . . ?
C15 C14 N2 Zn1 -169.0(4) . . . . ?
N2 C16 N3 C15 0.6(6) . . . . ?
N2 C16 N3 C17 -179.4(4) . . . . ?
C14 C15 N3 C16 -0.5(6) . . . . ?
C14 C15 N3 C17 179.5(5) . . . . ?
C22 C17 N3 C16 137.0(5) . . . . ?
C18 C17 N3 C16 -45.8(7) . . . . ?
C22 C17 N3 C15 -43.0(7) . . . . ?
C18 C17 N3 C15 134.2(5) . . . . ?
N5 C30 N4 C31 1.3(5) . . . . ?
N5 C30 N4 C29 174.1(4) . . . . ?
C32 C31 N4 C30 -1.7(6) . . . . ?
C32 C31 N4 C29 -174.4(4) . . . . ?
C28 C29 N4 C30 -152.4(5) . . . . ?
C26 C29 N4 C30 26.0(7) . . . . ?
C28 C29 N4 C31 19.0(7) . . . . ?
C26 C29 N4 C31 -162.6(5) . . . . ?
N4 C30 N5 C32 -0.4(5) . . . . ?
N4 C30 N5 Zn1 -172.4(3) . . . 3_436 ?
C31 C32 N5 C30 -0.7(6) . . . . ?
C31 C32 N5 Zn1 171.2(4) . . . 3_436 ?
O2 C1 O1 Zn1 1.8(8) . . . . ?
C2 C1 O1 Zn1 -176.9(4) . . . . ?
O3 C13 O4 Zn1 -7.6(6) . . . 8 ?
C10 C13 O4 Zn1 174.2(3) . . . 8 ?
C1 O1 Zn1 O4 -171.3(4) . . . 8_556 ?
C1 O1 Zn1 N5 74.5(4) . . . 3_536 ?
C1 O1 Zn1 N2 -58.3(4) . . . . ?
C16 N2 Zn1 O1 -153.9(4) . . . . ?
C14 N2 Zn1 O1 12.7(5) . . . . ?
C16 N2 Zn1 O4 -46.8(4) . . . 8_556 ?
C14 N2 Zn1 O4 119.8(4) . . . 8_556 ?
C16 N2 Zn1 N5 76.0(4) . . . 3_536 ?
C14 N2 Zn1 N5 -117.4(4) . . . 3_536 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        21.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.280
