# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1846228'
loop_
_audit_author_name
_audit_author_address
'Han Lei'
;Ningbo University, Ningbo, Zhejiang 315211, P. R. China 
China
;
_audit_update_record             
;
2018-05-30 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H65 N27 O23 Zn4'
_chemical_formula_weight         1901.96

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   'P21/c   '

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

_cell_length_a                   13.506(5)
_cell_length_b                   17.590(4)
_cell_length_c                   18.041(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.01(2)
_cell_angle_gamma                90.00
_cell_volume                     4254(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1028
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      15.10

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_T_max  0.8218
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21398
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7453
_reflns_number_gt                3254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0100P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     583
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36523(6) 0.28502(4) 0.24660(4) 0.0582(3) Uani 1 1 d . . .
Zn2 Zn 0.79026(5) 0.27608(4) 0.15879(4) 0.0535(3) Uani 1 1 d . . .
C1 C 0.3005(5) 0.3739(5) 0.1459(5) 0.059(2) Uani 1 1 d . . .
C2 C 0.2746(4) 0.4346(4) 0.0887(4) 0.0492(18) Uani 1 1 d . . .
C3 C 0.2732(4) 0.5096(4) 0.1092(4) 0.0515(18) Uani 1 1 d . . .
H3 H 0.2837 0.5231 0.1594 0.062 Uiso 1 1 calc R . .
C4 C 0.2561(4) 0.5653(4) 0.0549(4) 0.0526(18) Uani 1 1 d . . .
H4 H 0.2550 0.6162 0.0687 0.063 Uiso 1 1 calc R . .
C5 C 0.2407(4) 0.5454(4) -0.0192(4) 0.0487(17) Uani 1 1 d . . .
C6 C 0.2420(4) 0.4700(4) -0.0406(4) 0.0504(18) Uani 1 1 d . . .
H6 H 0.2320 0.4568 -0.0909 0.060 Uiso 1 1 calc R . .
C7 C 0.2584(4) 0.4140(4) 0.0141(4) 0.0553(19) Uani 1 1 d . . .
H7 H 0.2585 0.3630 0.0006 0.066 Uiso 1 1 calc R . .
C8 C 0.2278(5) 0.6048(5) -0.0790(5) 0.0540(19) Uani 1 1 d . . .
C9 C 0.2861(6) 0.3017(4) 0.3835(5) 0.074(2) Uani 1 1 d . . .
H9 H 0.2283 0.2886 0.3527 0.089 Uiso 1 1 calc R . .
C10 C 0.3614(7) 0.3438(5) 0.5043(5) 0.101(3) Uani 1 1 d . . .
H10A H 0.4209 0.3396 0.4803 0.152 Uiso 1 1 calc R . .
H10B H 0.3673 0.3120 0.5478 0.152 Uiso 1 1 calc R . .
H10C H 0.3525 0.3956 0.5186 0.152 Uiso 1 1 calc R . .
C11 C 0.1792(7) 0.3196(5) 0.4800(5) 0.121(4) Uani 1 1 d . . .
H11A H 0.1283 0.3138 0.4383 0.182 Uiso 1 1 calc R . .
H11B H 0.1694 0.3666 0.5051 0.182 Uiso 1 1 calc R . .
H11C H 0.1755 0.2781 0.5141 0.182 Uiso 1 1 calc R . .
C12 C 0.2202(7) 0.1720(4) 0.2007(5) 0.069(2) Uani 1 1 d . . .
H12 H 0.1895 0.2132 0.1749 0.083 Uiso 1 1 calc R . .
C13 C 0.2173(7) 0.0408(5) 0.2321(5) 0.128(4) Uani 1 1 d . . .
H13A H 0.2767 0.0263 0.2113 0.191 Uiso 1 1 calc R . .
H13B H 0.1704 -0.0004 0.2268 0.191 Uiso 1 1 calc R . .
H13C H 0.2339 0.0526 0.2841 0.191 Uiso 1 1 calc R . .
C14 C 0.0765(5) 0.0980(4) 0.1477(4) 0.078(2) Uani 1 1 d . . .
H14A H 0.0564 0.1456 0.1246 0.117 Uiso 1 1 calc R . .
H14B H 0.0278 0.0820 0.1790 0.117 Uiso 1 1 calc R . .
H14C H 0.0819 0.0604 0.1098 0.117 Uiso 1 1 calc R . .
C15 C 0.5749(5) 0.3058(3) 0.1959(3) 0.0421(16) Uani 1 1 d . . .
C16 C 0.5330(4) 0.3345(4) 0.0653(3) 0.0422(16) Uani 1 1 d . . .
C17 C 0.5099(4) 0.3948(3) 0.0078(3) 0.0351(15) Uani 1 1 d . . .
C18 C 0.4903(4) 0.3743(3) -0.0655(3) 0.0413(16) Uani 1 1 d . . .
H18 H 0.4898 0.3232 -0.0785 0.050 Uiso 1 1 calc R . .
C19 C 0.5091(4) 0.4724(3) 0.0280(3) 0.0353(15) Uani 1 1 d . . .
C20 C 0.5295(4) 0.4954(3) 0.1031(3) 0.0322(14) Uani 1 1 d . . .
C21 C 0.5287(4) 0.5709(3) 0.1208(3) 0.0420(16) Uani 1 1 d . . .
H21 H 0.5409 0.5858 0.1705 0.050 Uiso 1 1 calc R . .
C22 C 0.5488(4) 0.4384(4) 0.1641(4) 0.0457(17) Uani 1 1 d . . .
C23 C 1.0080(5) 0.3174(4) 0.2070(4) 0.0477(17) Uani 1 1 d . . .
C24 C 1.0134(4) 0.3401(4) 0.0767(4) 0.0438(16) Uani 1 1 d . . .
C25 C 1.0060(4) 0.3951(3) 0.0142(3) 0.0332(14) Uani 1 1 d . . .
C26 C 0.9992(4) 0.3702(3) -0.0573(3) 0.0431(16) Uani 1 1 d . . .
H26 H 0.9990 0.3183 -0.0671 0.052 Uiso 1 1 calc R . .
C27 C 1.0037(4) 0.4733(3) 0.0299(3) 0.0312(14) Uani 1 1 d . . .
C28 C 1.0084(4) 0.5013(3) 0.1033(3) 0.0336(14) Uani 1 1 d . . .
C29 C 1.0075(4) 0.5778(3) 0.1165(3) 0.0433(16) Uani 1 1 d . . .
H29 H 1.0113 0.5955 0.1653 0.052 Uiso 1 1 calc R . .
C30 C 1.0106(4) 0.4477(3) 0.1668(4) 0.0377(15) Uani 1 1 d . . .
C31 C 0.7042(8) 0.1300(5) 0.1273(4) 0.081(3) Uani 1 1 d . . .
H31 H 0.6462 0.1567 0.1112 0.098 Uiso 1 1 calc R . .
C32 C 0.5963(7) 0.0171(5) 0.1333(6) 0.145(4) Uani 1 1 d . . .
H32A H 0.5676 0.0199 0.1793 0.218 Uiso 1 1 calc R . .
H32B H 0.6050 -0.0353 0.1205 0.218 Uiso 1 1 calc R . .
H32C H 0.5527 0.0414 0.0944 0.218 Uiso 1 1 calc R . .
C33 C 0.7864(6) 0.0112(5) 0.1651(5) 0.109(3) Uani 1 1 d . . .
H33A H 0.8151 -0.0049 0.1216 0.163 Uiso 1 1 calc R . .
H33B H 0.7697 -0.0326 0.1928 0.163 Uiso 1 1 calc R . .
H33C H 0.8337 0.0419 0.1959 0.163 Uiso 1 1 calc R . .
C34 C 0.1967(16) 0.8104(12) 0.0731(9) 0.126(7) Uani 0.50 1 d P . .
H34A H 0.1257 0.8072 0.0603 0.189 Uiso 0.50 1 calc PR . .
H34B H 0.2136 0.7993 0.1252 0.189 Uiso 0.50 1 calc PR . .
H34C H 0.2286 0.7743 0.0439 0.189 Uiso 0.50 1 calc PR . .
C35 C 0.331(2) 0.8768(16) 0.0805(12) 0.221(15) Uani 0.50 1 d PD . .
H35A H 0.3595 0.9256 0.0726 0.332 Uiso 0.50 1 calc PR . .
H35B H 0.3600 0.8393 0.0513 0.332 Uiso 0.50 1 calc PR . .
H35C H 0.3436 0.8637 0.1325 0.332 Uiso 0.50 1 calc PR . .
C36 C 0.186(2) 0.9355(19) 0.0275(12) 0.181(15) Uani 0.50 1 d PD . .
H36 H 0.1198 0.9319 0.0052 0.217 Uiso 0.50 1 calc PR . .
N1 N 0.2771(5) 0.3199(3) 0.4535(4) 0.0744(19) Uani 1 1 d . . .
N2 N 0.1735(4) 0.1071(3) 0.1931(3) 0.0607(16) Uani 1 1 d . . .
N3 N 0.5106(4) 0.2750(3) 0.2371(3) 0.0507(14) Uani 1 1 d . . .
N4 N 0.5654(5) 0.2237(3) 0.2805(3) 0.0614(16) Uani 1 1 d . . .
N5 N 0.6581(4) 0.2231(3) 0.2648(3) 0.0605(16) Uani 1 1 d . . .
N6 N 0.6654(4) 0.2764(3) 0.2102(3) 0.0502(14) Uani 1 1 d . . .
N7 N 0.5503(3) 0.3618(3) 0.1394(3) 0.0421(13) Uani 1 1 d . . .
N8 N 0.6951(6) 0.0562(4) 0.1422(4) 0.082(2) Uani 1 1 d . . .
N9 N 0.9240(4) 0.2802(3) 0.2171(3) 0.0519(14) Uani 1 1 d . . .
N10 N 0.9498(5) 0.2364(3) 0.2773(3) 0.0641(17) Uani 1 1 d . . .
N11 N 1.0452(5) 0.2476(3) 0.2999(3) 0.0684(18) Uani 1 1 d . . .
N12 N 1.0835(4) 0.3000(3) 0.2557(3) 0.0657(17) Uani 1 1 d . . .
N13 N 1.0118(3) 0.3707(3) 0.1478(3) 0.0400(13) Uani 1 1 d . . .
N14 N 0.2272(13) 0.8797(8) 0.0590(6) 0.066(4) Uani 0.50 1 d P . .
O1 O 0.3083(4) 0.3061(3) 0.1246(3) 0.0854(17) Uani 1 1 d . . .
O2 O 0.3199(4) 0.3908(3) 0.2122(3) 0.0774(16) Uani 1 1 d . . .
O3 O 0.2210(4) 0.5855(3) -0.1456(3) 0.0728(15) Uani 1 1 d . . .
O4 O 0.2238(3) 0.6737(3) -0.0606(2) 0.0632(13) Uani 1 1 d . . .
O5 O 0.3656(4) 0.3007(3) 0.3560(3) 0.0676(14) Uani 1 1 d . . .
O6 O 0.3014(4) 0.1845(3) 0.2386(3) 0.0688(15) Uani 1 1 d . . .
O7 O 0.5406(3) 0.2683(2) 0.0528(2) 0.0582(13) Uani 1 1 d . . .
O8 O 0.5652(3) 0.4532(2) 0.2294(2) 0.0585(13) Uani 1 1 d . . .
O9 O 0.7832(4) 0.1655(3) 0.1333(3) 0.0744(16) Uani 1 1 d . . .
O10 O 1.0124(3) 0.4667(2) 0.2304(2) 0.0582(13) Uani 1 1 d . . .
O11 O 1.0199(3) 0.2723(2) 0.0675(2) 0.0591(12) Uani 1 1 d . . .
O12 O 0.2309(14) 0.9953(7) 0.0258(8) 0.134(7) Uani 0.50 1 d P . .


_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 O6 1.965(5) . ?
Zn1 O5 1.992(5) . ?
Zn1 N3 2.000(5) . ?
Zn1 O2 2.032(5) . ?
Zn1 O1 2.272(5) . ?
Zn1 C1 2.474(7) . ?
Zn2 O4 1.968(4) 3_665 ?
Zn2 N9 1.978(5) . ?
Zn2 O9 1.999(5) . ?
Zn2 N6 2.021(5) . ?
Zn2 O3 2.450(5) 3_665 ?
Zn2 C8 2.537(7) 3_665 ?
C1 O2 1.229(8) . ?
C1 O1 1.261(8) . ?
C1 C2 1.495(9) . ?
C2 C3 1.372(8) . ?
C2 C7 1.385(9) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 C8 1.497(9) . ?
C6 C7 1.392(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.242(8) . ?
C8 O4 1.259(8) . ?
C8 Zn2 2.537(7) 3_665 ?
C9 O5 1.237(8) . ?
C9 N1 1.322(9) . ?
C9 H9 0.9300 . ?
C10 N1 1.435(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.460(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O6 1.239(8) . ?
C12 N2 1.304(8) . ?
C12 H12 0.9300 . ?
C13 N2 1.451(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.466(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N6 1.324(7) . ?
C15 N3 1.326(7) . ?
C15 N7 1.427(7) . ?
C16 O7 1.192(6) . ?
C16 N7 1.411(7) . ?
C16 C17 1.490(8) . ?
C17 C18 1.365(7) . ?
C17 C19 1.412(7) . ?
C18 C21 1.388(7) 3_665 ?
C18 H18 0.9300 . ?
C19 C19 1.402(10) 3_665 ?
C19 C20 1.409(7) . ?
C20 C21 1.367(7) . ?
C20 C22 1.488(8) . ?
C21 C18 1.388(7) 3_665 ?
C21 H21 0.9300 . ?
C22 O8 1.199(7) . ?
C22 N7 1.421(7) . ?
C23 N12 1.299(7) . ?
C23 N9 1.341(7) . ?
C23 N13 1.427(7) . ?
C24 O11 1.209(6) . ?
C24 N13 1.393(7) . ?
C24 C25 1.480(8) . ?
C25 C26 1.355(7) . ?
C25 C27 1.406(7) . ?
C26 C29 1.401(7) 3_765 ?
C26 H26 0.9300 . ?
C27 C28 1.407(7) . ?
C27 C27 1.424(10) 3_765 ?
C28 C29 1.367(7) . ?
C28 C30 1.480(7) . ?
C29 C26 1.401(7) 3_765 ?
C29 H29 0.9300 . ?
C30 O10 1.193(6) . ?
C30 N13 1.398(7) . ?
C31 O9 1.230(9) . ?
C31 N8 1.334(9) . ?
C31 H31 0.9300 . ?
C32 N8 1.492(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N8 1.481(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N14 1.32(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N14 1.41(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O12 1.22(4) . ?
C36 N14 1.24(2) . ?
C36 H36 0.9300 . ?
N3 N4 1.354(6) . ?
N4 N5 1.317(6) . ?
N5 N6 1.372(6) . ?
N9 N10 1.343(6) . ?
N10 N11 1.317(7) . ?
N11 N12 1.361(7) . ?
O3 Zn2 2.450(5) 3_665 ?
O4 Zn2 1.968(4) 3_665 ?

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
O6 Zn1 O5 98.3(2) . . ?
O6 Zn1 N3 110.0(2) . . ?
O5 Zn1 N3 102.3(2) . . ?
O6 Zn1 O2 133.5(2) . . ?
O5 Zn1 O2 98.1(2) . . ?
N3 Zn1 O2 108.5(2) . . ?
O6 Zn1 O1 89.0(2) . . ?
O5 Zn1 O1 153.8(2) . . ?
N3 Zn1 O1 98.7(2) . . ?
O2 Zn1 O1 60.04(19) . . ?
O6 Zn1 C1 113.7(3) . . ?
O5 Zn1 C1 126.8(3) . . ?
N3 Zn1 C1 104.8(2) . . ?
O2 Zn1 C1 29.6(2) . . ?
O1 Zn1 C1 30.4(2) . . ?
O4 Zn2 N9 116.3(2) 3_665 . ?
O4 Zn2 O9 103.5(2) 3_665 . ?
N9 Zn2 O9 99.9(2) . . ?
O4 Zn2 N6 114.7(2) 3_665 . ?
N9 Zn2 N6 121.0(2) . . ?
O9 Zn2 N6 95.1(2) . . ?
O4 Zn2 O3 57.87(17) 3_665 3_665 ?
N9 Zn2 O3 93.28(19) . 3_665 ?
O9 Zn2 O3 160.9(2) . 3_665 ?
N6 Zn2 O3 89.79(19) . 3_665 ?
O4 Zn2 C8 29.1(2) 3_665 3_665 ?
N9 Zn2 C8 106.9(2) . 3_665 ?
O9 Zn2 C8 132.4(3) . 3_665 ?
N6 Zn2 C8 103.3(2) . 3_665 ?
O3 Zn2 C8 28.77(18) 3_665 3_665 ?
O2 C1 O1 120.6(7) . . ?
O2 C1 C2 120.1(8) . . ?
O1 C1 C2 119.1(8) . . ?
O2 C1 Zn1 54.8(4) . . ?
O1 C1 Zn1 65.9(4) . . ?
C2 C1 Zn1 171.5(6) . . ?
C3 C2 C7 120.4(6) . . ?
C3 C2 C1 120.8(7) . . ?
C7 C2 C1 118.6(7) . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 C8 121.0(7) . . ?
C6 C5 C8 118.2(7) . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 119.8(6) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O3 C8 O4 121.2(7) . . ?
O3 C8 C5 119.7(7) . . ?
O4 C8 C5 119.1(7) . . ?
O3 C8 Zn2 71.7(4) . 3_665 ?
O4 C8 Zn2 49.5(3) . 3_665 ?
C5 C8 Zn2 168.6(6) . 3_665 ?
O5 C9 N1 124.9(8) . . ?
O5 C9 H9 117.6 . . ?
N1 C9 H9 117.6 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 N2 126.7(8) . . ?
O6 C12 H12 116.7 . . ?
N2 C12 H12 116.7 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N3 112.5(6) . . ?
N6 C15 N7 122.5(6) . . ?
N3 C15 N7 124.9(6) . . ?
O7 C16 N7 120.2(6) . . ?
O7 C16 C17 125.3(6) . . ?
N7 C16 C17 114.4(6) . . ?
C18 C17 C19 119.9(5) . . ?
C18 C17 C16 119.1(5) . . ?
C19 C17 C16 121.0(5) . . ?
C17 C18 C21 120.7(5) . 3_665 ?
C17 C18 H18 119.7 . . ?
C21 C18 H18 119.7 3_665 . ?
C19 C19 C20 119.3(7) 3_665 . ?
C19 C19 C17 119.4(7) 3_665 . ?
C20 C19 C17 121.3(5) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 C22 119.2(5) . . ?
C19 C20 C22 120.9(5) . . ?
C20 C21 C18 120.9(5) . 3_665 ?
C20 C21 H21 119.6 . . ?
C18 C21 H21 119.6 3_665 . ?
O8 C22 N7 120.4(6) . . ?
O8 C22 C20 125.1(6) . . ?
N7 C22 C20 114.5(6) . . ?
N12 C23 N9 113.6(6) . . ?
N12 C23 N13 124.4(6) . . ?
N9 C23 N13 122.0(6) . . ?
O11 C24 N13 121.2(6) . . ?
O11 C24 C25 122.6(6) . . ?
N13 C24 C25 116.2(6) . . ?
C26 C25 C27 120.4(5) . . ?
C26 C25 C24 120.3(5) . . ?
C27 C25 C24 119.2(5) . . ?
C25 C26 C29 120.4(5) . 3_765 ?
C25 C26 H26 119.8 . . ?
C29 C26 H26 119.8 3_765 . ?
C25 C27 C28 122.1(5) . . ?
C25 C27 C27 119.7(6) . 3_765 ?
C28 C27 C27 118.2(6) . 3_765 ?
C29 C28 C27 120.5(5) . . ?
C29 C28 C30 119.5(5) . . ?
C27 C28 C30 120.0(5) . . ?
C28 C29 C26 120.8(5) . 3_765 ?
C28 C29 H29 119.6 . . ?
C26 C29 H29 119.6 3_765 . ?
O10 C30 N13 120.5(5) . . ?
O10 C30 C28 124.2(6) . . ?
N13 C30 C28 115.2(5) . . ?
O9 C31 N8 125.2(8) . . ?
O9 C31 H31 117.4 . . ?
N8 C31 H31 117.4 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N14 C34 H34A 109.5 . . ?
N14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 N14 120(3) . . ?
O12 C36 H36 120.2 . . ?
N14 C36 H36 120.2 . . ?
C9 N1 C10 121.5(7) . . ?
C9 N1 C11 120.3(8) . . ?
C10 N1 C11 118.1(7) . . ?
C12 N2 C13 119.3(7) . . ?
C12 N2 C14 122.9(7) . . ?
C13 N2 C14 117.8(6) . . ?
C15 N3 N4 104.4(5) . . ?
C15 N3 Zn1 136.8(5) . . ?
N4 N3 Zn1 118.8(4) . . ?
N5 N4 N3 110.3(5) . . ?
N4 N5 N6 107.6(5) . . ?
C15 N6 N5 105.1(5) . . ?
C15 N6 Zn2 135.5(5) . . ?
N5 N6 Zn2 117.7(4) . . ?
C16 N7 C22 127.8(5) . . ?
C16 N7 C15 116.0(5) . . ?
C22 N7 C15 116.2(5) . . ?
C31 N8 C33 118.8(8) . . ?
C31 N8 C32 122.0(8) . . ?
C33 N8 C32 119.1(7) . . ?
C23 N9 N10 104.5(5) . . ?
C23 N9 Zn2 132.7(4) . . ?
N10 N9 Zn2 122.6(4) . . ?
N11 N10 N9 108.1(5) . . ?
N10 N11 N12 110.5(5) . . ?
C23 N12 N11 103.4(6) . . ?
C24 N13 C30 127.1(5) . . ?
C24 N13 C23 116.2(5) . . ?
C30 N13 C23 116.8(5) . . ?
C36 N14 C34 133(3) . . ?
C36 N14 C35 123(2) . . ?
C34 N14 C35 103.7(19) . . ?
C1 O1 Zn1 83.7(5) . . ?
C1 O2 Zn1 95.5(5) . . ?
C8 O3 Zn2 79.5(4) . 3_665 ?
C8 O4 Zn2 101.4(4) . 3_665 ?
C9 O5 Zn1 120.2(5) . . ?
C12 O6 Zn1 123.4(5) . . ?
C31 O9 Zn2 122.1(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
O6 Zn1 C1 O2 138.4(4) . . . . ?
O5 Zn1 C1 O2 16.7(6) . . . . ?
N3 Zn1 C1 O2 -101.5(5) . . . . ?
O1 Zn1 C1 O2 176.6(7) . . . . ?
O6 Zn1 C1 O1 -38.2(5) . . . . ?
O5 Zn1 C1 O1 -159.9(4) . . . . ?
N3 Zn1 C1 O1 82.0(4) . . . . ?
O2 Zn1 C1 O1 -176.6(7) . . . . ?
O6 Zn1 C1 C2 -166(4) . . . . ?
O5 Zn1 C1 C2 72(4) . . . . ?
N3 Zn1 C1 C2 -46(4) . . . . ?
O2 Zn1 C1 C2 56(4) . . . . ?
O1 Zn1 C1 C2 -128(4) . . . . ?
O2 C1 C2 C3 0.8(10) . . . . ?
O1 C1 C2 C3 -174.9(6) . . . . ?
Zn1 C1 C2 C3 -50(4) . . . . ?
O2 C1 C2 C7 176.6(7) . . . . ?
O1 C1 C2 C7 1.0(9) . . . . ?
Zn1 C1 C2 C7 125(4) . . . . ?
C7 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C4 175.4(5) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C3 C4 C5 C8 -176.5(5) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C8 C5 C6 C7 177.1(5) . . . . ?
C3 C2 C7 C6 0.9(9) . . . . ?
C1 C2 C7 C6 -174.9(5) . . . . ?
C5 C6 C7 C2 -0.9(9) . . . . ?
C4 C5 C8 O3 175.0(6) . . . . ?
C6 C5 C8 O3 -1.6(9) . . . . ?
C4 C5 C8 O4 -5.3(9) . . . . ?
C6 C5 C8 O4 178.1(6) . . . . ?
C4 C5 C8 Zn2 -1(3) . . . 3_665 ?
C6 C5 C8 Zn2 -177.7(19) . . . 3_665 ?
O7 C16 C17 C18 3.6(9) . . . . ?
N7 C16 C17 C18 -179.0(5) . . . . ?
O7 C16 C17 C19 -175.6(6) . . . . ?
N7 C16 C17 C19 1.8(8) . . . . ?
C19 C17 C18 C21 1.1(9) . . . 3_665 ?
C16 C17 C18 C21 -178.1(5) . . . 3_665 ?
C18 C17 C19 C19 -1.7(10) . . . 3_665 ?
C16 C17 C19 C19 177.5(6) . . . 3_665 ?
C18 C17 C19 C20 -179.6(5) . . . . ?
C16 C17 C19 C20 -0.4(8) . . . . ?
C19 C19 C20 C21 1.8(9) 3_665 . . . ?
C17 C19 C20 C21 179.7(5) . . . . ?
C19 C19 C20 C22 179.7(6) 3_665 . . . ?
C17 C19 C20 C22 -2.3(8) . . . . ?
C19 C20 C21 C18 -1.2(9) . . . 3_665 ?
C22 C20 C21 C18 -179.2(5) . . . 3_665 ?
C21 C20 C22 O8 -0.8(9) . . . . ?
C19 C20 C22 O8 -178.8(6) . . . . ?
C21 C20 C22 N7 -178.6(5) . . . . ?
C19 C20 C22 N7 3.4(8) . . . . ?
O11 C24 C25 C26 4.6(9) . . . . ?
N13 C24 C25 C26 -174.9(5) . . . . ?
O11 C24 C25 C27 -176.8(5) . . . . ?
N13 C24 C25 C27 3.7(8) . . . . ?
C27 C25 C26 C29 1.7(9) . . . 3_765 ?
C24 C25 C26 C29 -179.7(5) . . . 3_765 ?
C26 C25 C27 C28 178.6(5) . . . . ?
C24 C25 C27 C28 0.1(8) . . . . ?
C26 C25 C27 C27 -1.3(10) . . . 3_765 ?
C24 C25 C27 C27 -179.9(6) . . . 3_765 ?
C25 C27 C28 C29 179.1(5) . . . . ?
C27 C27 C28 C29 -1.0(9) 3_765 . . . ?
C25 C27 C28 C30 -3.2(8) . . . . ?
C27 C27 C28 C30 176.7(6) 3_765 . . . ?
C27 C28 C29 C26 0.6(9) . . . 3_765 ?
C30 C28 C29 C26 -177.1(5) . . . 3_765 ?
C29 C28 C30 O10 -0.6(9) . . . . ?
C27 C28 C30 O10 -178.3(6) . . . . ?
C29 C28 C30 N13 -179.8(5) . . . . ?
C27 C28 C30 N13 2.5(8) . . . . ?
O5 C9 N1 C10 2.5(12) . . . . ?
O5 C9 N1 C11 179.7(7) . . . . ?
O6 C12 N2 C13 0.4(12) . . . . ?
O6 C12 N2 C14 178.9(7) . . . . ?
N6 C15 N3 N4 0.7(7) . . . . ?
N7 C15 N3 N4 177.8(5) . . . . ?
N6 C15 N3 Zn1 -177.7(4) . . . . ?
N7 C15 N3 Zn1 -0.5(10) . . . . ?
O6 Zn1 N3 C15 127.2(6) . . . . ?
O5 Zn1 N3 C15 -129.1(6) . . . . ?
O2 Zn1 N3 C15 -26.1(7) . . . . ?
O1 Zn1 N3 C15 35.1(6) . . . . ?
C1 Zn1 N3 C15 4.6(7) . . . . ?
O6 Zn1 N3 N4 -51.0(5) . . . . ?
O5 Zn1 N3 N4 52.7(5) . . . . ?
O2 Zn1 N3 N4 155.7(4) . . . . ?
O1 Zn1 N3 N4 -143.1(4) . . . . ?
C1 Zn1 N3 N4 -173.6(5) . . . . ?
C15 N3 N4 N5 -1.0(7) . . . . ?
Zn1 N3 N4 N5 177.7(4) . . . . ?
N3 N4 N5 N6 1.0(7) . . . . ?
N3 C15 N6 N5 -0.1(7) . . . . ?
N7 C15 N6 N5 -177.3(5) . . . . ?
N3 C15 N6 Zn2 164.3(5) . . . . ?
N7 C15 N6 Zn2 -12.9(9) . . . . ?
N4 N5 N6 C15 -0.5(7) . . . . ?
N4 N5 N6 Zn2 -168.3(4) . . . . ?
O4 Zn2 N6 C15 -4.0(7) 3_665 . . . ?
N9 Zn2 N6 C15 143.8(6) . . . . ?
O9 Zn2 N6 C15 -111.4(6) . . . . ?
O3 Zn2 N6 C15 50.1(6) 3_665 . . . ?
C8 Zn2 N6 C15 24.4(7) 3_665 . . . ?
O4 Zn2 N6 N5 159.0(4) 3_665 . . . ?
N9 Zn2 N6 N5 -53.2(5) . . . . ?
O9 Zn2 N6 N5 51.6(5) . . . . ?
O3 Zn2 N6 N5 -146.9(4) 3_665 . . . ?
C8 Zn2 N6 N5 -172.5(4) 3_665 . . . ?
O7 C16 N7 C22 177.1(6) . . . . ?
C17 C16 N7 C22 -0.5(8) . . . . ?
O7 C16 N7 C15 -1.0(8) . . . . ?
C17 C16 N7 C15 -178.7(5) . . . . ?
O8 C22 N7 C16 -179.9(6) . . . . ?
C20 C22 N7 C16 -2.0(8) . . . . ?
O8 C22 N7 C15 -1.8(9) . . . . ?
C20 C22 N7 C15 176.1(5) . . . . ?
N6 C15 N7 C16 79.2(7) . . . . ?
N3 C15 N7 C16 -97.6(7) . . . . ?
N6 C15 N7 C22 -99.1(7) . . . . ?
N3 C15 N7 C22 84.0(7) . . . . ?
O9 C31 N8 C33 -2.4(12) . . . . ?
O9 C31 N8 C32 -179.8(8) . . . . ?
N12 C23 N9 N10 0.3(8) . . . . ?
N13 C23 N9 N10 -179.8(6) . . . . ?
N12 C23 N9 Zn2 -174.7(5) . . . . ?
N13 C23 N9 Zn2 5.1(10) . . . . ?
O4 Zn2 N9 C23 7.9(7) 3_665 . . . ?
O9 Zn2 N9 C23 118.4(6) . . . . ?
N6 Zn2 N9 C23 -139.4(6) . . . . ?
O3 Zn2 N9 C23 -47.7(6) 3_665 . . . ?
C8 Zn2 N9 C23 -21.8(7) 3_665 . . . ?
O4 Zn2 N9 N10 -166.5(5) 3_665 . . . ?
O9 Zn2 N9 N10 -55.9(5) . . . . ?
N6 Zn2 N9 N10 46.3(6) . . . . ?
O3 Zn2 N9 N10 138.0(5) 3_665 . . . ?
C8 Zn2 N9 N10 163.8(5) 3_665 . . . ?
C23 N9 N10 N11 -0.8(7) . . . . ?
Zn2 N9 N10 N11 174.9(4) . . . . ?
N9 N10 N11 N12 1.0(8) . . . . ?
N9 C23 N12 N11 0.3(8) . . . . ?
N13 C23 N12 N11 -179.6(6) . . . . ?
N10 N11 N12 C23 -0.8(8) . . . . ?
O11 C24 N13 C30 175.8(6) . . . . ?
C25 C24 N13 C30 -4.7(9) . . . . ?
O11 C24 N13 C23 -6.1(9) . . . . ?
C25 C24 N13 C23 173.4(5) . . . . ?
O10 C30 N13 C24 -177.6(6) . . . . ?
C28 C30 N13 C24 1.7(8) . . . . ?
O10 C30 N13 C23 4.3(8) . . . . ?
C28 C30 N13 C23 -176.4(5) . . . . ?
N12 C23 N13 C24 104.3(7) . . . . ?
N9 C23 N13 C24 -75.6(8) . . . . ?
N12 C23 N13 C30 -77.4(8) . . . . ?
N9 C23 N13 C30 102.7(7) . . . . ?
O12 C36 N14 C34 175.8(18) . . . . ?
O12 C36 N14 C35 -13(3) . . . . ?
O2 C1 O1 Zn1 -3.3(7) . . . . ?
C2 C1 O1 Zn1 172.4(6) . . . . ?
O6 Zn1 O1 C1 145.5(4) . . . . ?
O5 Zn1 O1 C1 38.6(7) . . . . ?
N3 Zn1 O1 C1 -104.4(4) . . . . ?
O2 Zn1 O1 C1 2.0(4) . . . . ?
O1 C1 O2 Zn1 3.7(8) . . . . ?
C2 C1 O2 Zn1 -171.9(5) . . . . ?
O6 Zn1 O2 C1 -56.9(6) . . . . ?
O5 Zn1 O2 C1 -166.6(5) . . . . ?
N3 Zn1 O2 C1 87.5(5) . . . . ?
O1 Zn1 O2 C1 -2.0(4) . . . . ?
O4 C8 O3 Zn2 1.1(6) . . . 3_665 ?
C5 C8 O3 Zn2 -179.2(6) . . . 3_665 ?
O3 C8 O4 Zn2 -1.4(7) . . . 3_665 ?
C5 C8 O4 Zn2 178.9(5) . . . 3_665 ?
N1 C9 O5 Zn1 -172.1(6) . . . . ?
O6 Zn1 O5 C9 -60.2(5) . . . . ?
N3 Zn1 O5 C9 -172.8(5) . . . . ?
O2 Zn1 O5 C9 76.1(5) . . . . ?
O1 Zn1 O5 C9 44.7(8) . . . . ?
C1 Zn1 O5 C9 67.9(6) . . . . ?
N2 C12 O6 Zn1 -179.7(5) . . . . ?
O5 Zn1 O6 C12 118.0(6) . . . . ?
N3 Zn1 O6 C12 -135.6(6) . . . . ?
O2 Zn1 O6 C12 8.4(7) . . . . ?
O1 Zn1 O6 C12 -36.7(6) . . . . ?
C1 Zn1 O6 C12 -18.5(7) . . . . ?
N8 C31 O9 Zn2 -149.7(6) . . . . ?
O4 Zn2 O9 C31 -92.7(6) 3_665 . . . ?
N9 Zn2 O9 C31 147.0(6) . . . . ?
N6 Zn2 O9 C31 24.3(6) . . . . ?
O3 Zn2 O9 C31 -80.0(8) 3_665 . . . ?
C8 Zn2 O9 C31 -89.0(6) 3_665 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.086
