# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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 1888890'
loop_
_audit_author_name
_audit_author_address
'Lei-Lei Liu'
;Yantai University
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 N8 O16 Zn2 [+ solvent]'
_chemical_formula_sum            'C66 H48 N8 O16 Zn2 [+ solvent]'
_chemical_formula_weight         1339.86

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.727(4)
_cell_length_b                   14.139(3)
_cell_length_c                   30.256(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.25(3)
_cell_angle_gamma                90
_cell_volume                     8141(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5657
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      21.45

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65442
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14314
_reflns_number_gt                8878
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+3.3231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14314
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.043
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.75651(2) 0.97345(3) 0.71908(2) 0.02802(16) Uani 1 1 d . . . . .
Zn2 Zn 0.24622(2) 0.96444(3) 0.73983(2) 0.03195(17) Uani 1 1 d . . . . .
C1 C 0.6303(2) 1.0127(3) 0.72530(15) 0.0285(10) Uani 1 1 d . . . . .
C2 C 0.5648(2) 1.0612(3) 0.72910(15) 0.0287(10) Uani 1 1 d . . . . .
C3 C 0.50760(19) 1.0084(3) 0.73219(15) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.510393 0.941996 0.732813 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4454(2) 1.0531(3) 0.73440(15) 0.0284(10) Uani 1 1 d . . . . .
C5 C 0.4420(2) 1.1514(3) 0.73304(17) 0.0386(12) Uani 1 1 d . . . . .
H5 H 0.400103 1.181839 0.734053 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4991(2) 1.2049(3) 0.73024(18) 0.0380(12) Uani 1 1 d . . . . .
C7 C 0.5613(2) 1.1594(3) 0.72867(16) 0.0334(11) Uani 1 1 d . . . . .
H7 H 0.600812 1.195304 0.727328 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3841(2) 0.9948(3) 0.73996(15) 0.0277(10) Uani 1 1 d . . . . .
C9 C 0.8925(2) 1.0300(3) 0.72150(15) 0.0282(10) Uani 1 1 d . . . . .
C10 C 0.9524(2) 1.0983(3) 0.73146(16) 0.0294(10) Uani 1 1 d . . . . .
C11 C 0.9418(2) 1.1901(3) 0.7436(2) 0.0531(15) Uani 1 1 d . . . . .
H11 H 0.896359 1.210215 0.743616 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9971(2) 1.2526(3) 0.7556(2) 0.0624(18) Uani 1 1 d . . . . .
C13 C 1.0639(2) 1.2219(3) 0.75696(19) 0.0467(14) Uani 1 1 d . . . . .
H13 H 1.101890 1.264149 0.765612 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0756(2) 1.1300(3) 0.74579(16) 0.0302(10) Uani 1 1 d . . . . .
C15 C 1.0193(2) 1.0701(3) 0.73177(15) 0.0309(10) Uani 1 1 d . . . . .
H15 H 1.026627 1.008544 0.722188 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1490(2) 1.0936(3) 0.75179(18) 0.0360(11) Uani 1 1 d . . . . .
C17 C 0.8496(2) 0.8909(3) 0.80477(16) 0.0362(11) Uani 1 1 d . . . . .
H17 H 0.876111 0.946082 0.804831 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8727(2) 0.8259(3) 0.83907(18) 0.0468(13) Uani 1 1 d . . . . .
H18 H 0.913820 0.837710 0.862433 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8352(3) 0.7424(3) 0.83927(18) 0.0449(12) Uani 1 1 d . . . . .
C20 C 0.7746(2) 0.7314(3) 0.80530(17) 0.0368(11) Uani 1 1 d . . . . .
H20 H 0.747232 0.676675 0.804391 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7537(2) 0.7994(3) 0.77277(17) 0.0351(11) Uani 1 1 d . . . . .
H21 H 0.711154 0.790483 0.750219 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8623(3) 0.6694(3) 0.87549(19) 0.0519(14) Uani 1 1 d . . . . .
H22A H 0.901741 0.635214 0.868929 0.062 Uiso 1 1 calc R U . . .
H22B H 0.878896 0.699974 0.905463 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8246(3) 0.5299(3) 0.9045(2) 0.0559(15) Uani 1 1 d . . . . .
C24 C 0.7623(3) 0.4670(3) 0.90158(19) 0.0495(13) Uani 1 1 d . . . . .
C25 C 0.6959(3) 0.4900(3) 0.87528(19) 0.0499(14) Uani 1 1 d . . . . .
H25 H 0.688796 0.547202 0.858843 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6398(3) 0.4301(4) 0.8728(2) 0.0594(15) Uani 1 1 d . . . . .
H26 H 0.594603 0.446061 0.854986 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6511(3) 0.3467(4) 0.8970(2) 0.0614(16) Uani 1 1 d . . . . .
H27 H 0.613385 0.304997 0.895202 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7179(3) 0.3228(3) 0.92405(19) 0.0568(15) Uani 1 1 d . . . . .
C29 C 0.7732(3) 0.3833(3) 0.92600(19) 0.0494(13) Uani 1 1 d . . . . .
H29 H 0.818419 0.367725 0.943923 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6973(3) 0.0952(4) 0.96886(19) 0.0529(14) Uani 1 1 d . . . . .
C31 C 0.7588(3) 0.0722(4) 0.9993(2) 0.0660(17) Uani 1 1 d . . . . .
H31 H 0.796923 0.114354 1.004215 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7664(3) -0.0117(3) 1.0230(2) 0.0602(16) Uani 1 1 d . . . . .
H32 H 0.809926 -0.027946 1.043028 0.072 Uiso 1 1 calc R U . . .
C33 C 0.7093(3) -0.0726(4) 1.01724(18) 0.0487(13) Uani 1 1 d . . . . .
C34 C 0.6490(4) -0.0524(4) 0.9867(2) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.610916 -0.094674 0.981660 0.098 Uiso 1 1 calc R U . . .
C35 C 0.6429(4) 0.0335(4) 0.9617(2) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.600520 0.047907 0.939982 0.109 Uiso 1 1 calc R U . . .
C36 C 0.6649(3) -0.2123(4) 1.04445(19) 0.0542(14) Uani 1 1 d . . . . .
H36A H 0.650525 -0.248002 1.015742 0.065 Uiso 1 1 calc R U . . .
H36B H 0.624640 -0.175364 1.047993 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6894(3) -0.2785(3) 1.08413(17) 0.0434(12) Uani 1 1 d . . . . .
C38 C 0.7445(3) -0.2579(4) 1.1200(2) 0.0629(17) Uani 1 1 d . . . . .
H38 H 0.769493 -0.201176 1.120322 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7641(3) -0.3196(4) 1.1560(2) 0.0710(19) Uani 1 1 d . . . . .
H39 H 0.804144 -0.304529 1.179574 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6753(3) -0.4163(4) 1.12560(19) 0.0578(15) Uani 1 1 d . . . . .
H40 H 0.650257 -0.472229 1.127135 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6514(3) -0.3593(4) 1.0877(2) 0.0667(18) Uani 1 1 d . . . . .
H41 H 0.610469 -0.374819 1.064936 0.080 Uiso 1 1 calc R U . . .
C42 C 0.2616(2) 0.7886(3) 0.68641(17) 0.0395(12) Uani 1 1 d . . . . .
H42 H 0.309887 0.796384 0.700211 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2405(2) 0.7108(3) 0.65940(18) 0.0444(13) Uani 1 1 d . . . . .
H43 H 0.273615 0.667451 0.654100 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1682(3) 0.6969(3) 0.63971(19) 0.0463(13) Uani 1 1 d . . . . .
C45 C 0.1228(2) 0.7645(3) 0.6481(2) 0.0544(15) Uani 1 1 d . . . . .
H45 H 0.074137 0.757883 0.635496 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1483(2) 0.8406(3) 0.6747(2) 0.0498(14) Uani 1 1 d . . . . .
H46 H 0.116174 0.885775 0.679635 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1415(3) 0.6163(3) 0.6083(2) 0.0542(15) Uani 1 1 d . . . . .
H47A H 0.099056 0.590062 0.614692 0.065 Uiso 1 1 calc R U . . .
H47B H 0.129564 0.637995 0.576458 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1819(3) 0.4684(3) 0.5884(2) 0.0495(13) Uani 1 1 d . . . . .
C49 C 0.2412(3) 0.4019(3) 0.60060(18) 0.0448(12) Uani 1 1 d . . . . .
C50 C 0.2964(3) 0.4128(3) 0.63877(19) 0.0484(13) Uani 1 1 d . . . . .
H50 H 0.297123 0.465289 0.657984 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3511(3) 0.3484(4) 0.6496(2) 0.0662(16) Uani 1 1 d . . . . .
H51 H 0.388357 0.358087 0.675948 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3520(4) 0.2713(5) 0.6229(3) 0.078(2) Uani 1 1 d . . . . .
H52 H 0.388498 0.226633 0.630650 0.093 Uiso 1 1 calc R U . . .
C53 C 0.2971(5) 0.2608(4) 0.5837(3) 0.076(2) Uani 1 1 d . . . . .
C54 C 0.2400(3) 0.3236(3) 0.57263(19) 0.0590(16) Uani 1 1 d . . . . .
H54 H 0.201845 0.312985 0.546967 0.071 Uiso 1 1 calc R U . . .
C55 C 0.2648(6) 0.0811(6) 0.5007(4) 0.105(3) Uani 1 1 d . . . . .
C56 C 0.3128(6) 0.0154(7) 0.5108(2) 0.111(3) Uani 1 1 d . . . . .
H56 H 0.348751 0.024016 0.537856 0.133 Uiso 1 1 calc R U . . .
C57 C 0.3168(7) -0.0723(6) 0.4838(3) 0.146(5) Uani 1 1 d . . . . .
H57 H 0.353166 -0.117169 0.491388 0.175 Uiso 1 1 calc R U . . .
C58 C 0.2587(5) -0.0780(6) 0.4458(3) 0.099(3) Uani 1 1 d . . . . .
C59 C 0.2122(6) -0.0110(7) 0.4360(4) 0.149(4) Uani 1 1 d . . . . .
H59 H 0.174770 -0.015121 0.409433 0.178 Uiso 1 1 calc R U . . .
C60 C 0.2178(7) 0.0685(7) 0.4654(4) 0.159(5) Uani 1 1 d . . . . .
H60 H 0.182795 0.115115 0.457285 0.191 Uiso 1 1 calc R U . . .
C61 C 0.2831(6) -0.2302(7) 0.4240(3) 0.129(4) Uani 1 1 d . . . . .
H61A H 0.267099 -0.266538 0.446911 0.155 Uiso 1 1 calc R U . . .
H61B H 0.333120 -0.215788 0.436309 0.155 Uiso 1 1 calc R U . . .
C62 C 0.2711(5) -0.2874(5) 0.3786(3) 0.102(3) Uani 1 1 d . . . . .
C63 C 0.2755(3) -0.2475(4) 0.3414(2) 0.0682(18) Uani 1 1 d . . . . .
H63 H 0.282671 -0.181861 0.340468 0.082 Uiso 1 1 calc R U . . .
C64 C 0.2697(4) -0.3012(4) 0.3031(2) 0.085(2) Uani 1 1 d . . . . .
H64 H 0.275531 -0.270307 0.276871 0.102 Uiso 1 1 calc R U . . .
C65 C 0.2627(5) -0.4351(5) 0.3389(3) 0.110(3) Uani 1 1 d . . . . .
H65 H 0.257561 -0.501167 0.338886 0.133 Uiso 1 1 calc R U . . .
C66 C 0.2764(6) -0.3873(6) 0.3811(3) 0.144(4) Uani 1 1 d . . . . .
H66 H 0.288436 -0.419617 0.409211 0.173 Uiso 1 1 calc R U . . .
N1 N 0.79055(17) 0.8787(2) 0.77114(13) 0.0296(8) Uani 1 1 d . . . . .
N2 N 0.7335(2) 0.2375(3) 0.95056(16) 0.0556(12) Uani 1 1 d . . . . .
N3 N 0.6850(3) 0.1806(3) 0.94310(16) 0.0643(13) Uani 1 1 d . . . . .
N4 N 0.73096(18) -0.3982(2) 1.15992(13) 0.0326(9) Uani 1 1 d . . . . .
N5 N 0.21692(18) 0.8548(2) 0.69429(13) 0.0355(9) Uani 1 1 d . . . . .
N6 N 0.3082(4) 0.1693(6) 0.5563(3) 0.114(3) Uani 1 1 d . . . . .
N7 N 0.2565(3) 0.1698(4) 0.5307(2) 0.0847(18) Uani 1 1 d . . . . .
N8 N 0.2567(2) -0.3927(2) 0.29988(14) 0.0383(9) Uani 1 1 d . . . . .
O1 O 0.63200(15) 0.9249(2) 0.72517(13) 0.0465(9) Uani 1 1 d . . . . .
O2 O 0.68230(14) 1.06408(18) 0.72232(11) 0.0327(7) Uani 1 1 d . . . . .
O3 O 0.39130(14) 0.90893(18) 0.74884(11) 0.0339(7) Uani 1 1 d . . . . .
O4 O 0.32646(13) 1.03902(18) 0.73461(11) 0.0321(7) Uani 1 1 d . . . . .
O5 O 0.49261(15) 1.2999(2) 0.72804(14) 0.0588(11) Uani 1 1 d . . . . .
H5A H 0.530271 1.332112 0.735936 0.071 Uiso 1 1 d R U . . .
O6 O 0.90134(14) 0.94604(18) 0.71244(11) 0.0350(8) Uani 1 1 d . . . . .
O7 O 0.83265(13) 1.06361(18) 0.72298(11) 0.0343(8) Uani 1 1 d . . . . .
O8 O 1.15605(14) 1.02971(19) 0.72331(12) 0.0392(8) Uani 1 1 d . . . . .
O9 O 1.19718(15) 1.12274(19) 0.78411(12) 0.0404(8) Uani 1 1 d . . . . .
O10 O 0.98259(18) 1.3428(2) 0.7657(2) 0.118(2) Uani 1 1 d . . . . .
H10 H 1.020542 1.374462 0.771137 0.141 Uiso 1 1 d R U . . .
O11 O 0.80671(17) 0.6051(2) 0.87602(12) 0.0511(9) Uani 1 1 d . . . . .
O12 O 0.8821(2) 0.5167(3) 0.92892(17) 0.0756(13) Uani 1 1 d . . . . .
O13 O 0.72175(18) -0.1514(2) 1.04372(13) 0.0542(10) Uani 1 1 d . . . . .
O14 O 0.19473(18) 0.5461(2) 0.61534(12) 0.0496(9) Uani 1 1 d . . . . .
O15 O 0.1282(2) 0.4568(3) 0.55922(14) 0.0647(11) Uani 1 1 d . . . . .
O16 O 0.2476(4) -0.1539(4) 0.4142(2) 0.126(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.950(3) . ?
Zn1 O2 1.967(3) . ?
Zn1 N4 2.028(4) 4_565 ?
Zn1 N1 2.042(4) . ?
Zn2 O4 1.943(3) . ?
Zn2 O8 1.949(3) 1_455 ?
Zn2 N8 2.043(4) 4_566 ?
Zn2 N5 2.053(4) . ?
C1 O1 1.243(5) . ?
C1 O2 1.278(5) . ?
C1 C2 1.495(5) . ?
C2 C3 1.377(5) . ?
C2 C7 1.390(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(5) . ?
C4 C8 1.509(5) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9400 . ?
C6 O5 1.350(5) . ?
C6 C7 1.396(5) . ?
C7 H7 0.9400 . ?
C8 O3 1.244(5) . ?
C8 O4 1.270(4) . ?
C9 O6 1.242(4) . ?
C9 O7 1.283(5) . ?
C9 C10 1.494(5) . ?
C10 C15 1.378(5) . ?
C10 C11 1.379(6) . ?
C11 C12 1.377(6) . ?
C11 H11 0.9400 . ?
C12 O10 1.359(5) . ?
C12 C13 1.377(6) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.371(5) . ?
C14 C16 1.504(5) . ?
C15 H15 0.9400 . ?
C16 O9 1.241(5) . ?
C16 O8 1.280(5) . ?
C17 N1 1.340(5) . ?
C17 C18 1.370(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.395(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.364(7) . ?
C19 C22 1.498(7) . ?
C20 C21 1.360(6) . ?
C20 H20 0.9400 . ?
C21 N1 1.344(5) . ?
C21 H21 0.9400 . ?
C22 O11 1.427(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 O12 1.194(6) . ?
C23 O11 1.355(6) . ?
C23 C24 1.501(7) . ?
C24 C29 1.382(6) . ?
C24 C25 1.380(7) . ?
C25 C26 1.380(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.374(7) . ?
C26 H26 0.9400 . ?
C27 C28 1.397(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.376(7) . ?
C28 N2 1.436(6) . ?
C29 H29 0.9400 . ?
C30 C35 1.355(8) . ?
C30 C31 1.356(8) . ?
C30 N3 1.423(6) . ?
C31 C32 1.375(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.391(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.332(8) . ?
C33 O13 1.357(6) . ?
C34 C35 1.419(8) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 O13 1.418(6) . ?
C36 C37 1.499(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.351(7) . ?
C37 C41 1.386(7) . ?
C38 C39 1.368(7) . ?
C38 H38 0.9400 . ?
C39 N4 1.310(6) . ?
C39 H39 0.9400 . ?
C40 N4 1.322(6) . ?
C40 C41 1.379(7) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
C42 N5 1.350(5) . ?
C42 C43 1.369(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.408(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.378(6) . ?
C44 C47 1.487(6) . ?
C45 C46 1.358(6) . ?
C45 H45 0.9400 . ?
C46 N5 1.342(6) . ?
C46 H46 0.9400 . ?
C47 O14 1.420(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 O15 1.199(6) . ?
C48 O14 1.352(5) . ?
C48 C49 1.469(7) . ?
C49 C50 1.372(7) . ?
C49 C54 1.390(7) . ?
C50 C51 1.384(7) . ?
C50 H50 0.9400 . ?
C51 C52 1.362(8) . ?
C51 H51 0.9400 . ?
C52 C53 1.387(10) . ?
C52 H52 0.9400 . ?
C53 C54 1.405(9) . ?
C53 N6 1.581(9) . ?
C54 H54 0.9400 . ?
C55 C60 1.229(13) . ?
C55 C56 1.304(12) . ?
C55 N7 1.581(10) . ?
C56 C57 1.498(12) . ?
C56 H56 0.9400 . ?
C57 C58 1.396(13) . ?
C57 H57 0.9400 . ?
C58 C59 1.297(13) . ?
C58 O16 1.416(8) . ?
C59 C60 1.420(10) . ?
C59 H59 0.9400 . ?
C60 H60 0.9400 . ?
C61 O16 1.277(10) . ?
C61 C62 1.557(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.284(8) . ?
C62 C66 1.416(10) . ?
C63 C64 1.363(8) . ?
C63 H63 0.9400 . ?
C64 N8 1.318(6) . ?
C64 H64 0.9400 . ?
C65 N8 1.301(9) . ?
C65 C66 1.406(11) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
N2 N3 1.225(6) . ?
N6 N7 1.108(7) . ?
O5 H5A 0.8501 . ?
O10 H10 0.8500 . ?

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
O7 Zn1 O2 98.20(11) . . ?
O7 Zn1 N4 113.89(14) . 4_565 ?
O2 Zn1 N4 111.73(13) . 4_565 ?
O7 Zn1 N1 106.89(13) . . ?
O2 Zn1 N1 119.15(13) . . ?
N4 Zn1 N1 106.94(14) 4_565 . ?
O4 Zn2 O8 115.49(12) . 1_455 ?
O4 Zn2 N8 116.60(14) . 4_566 ?
O8 Zn2 N8 109.58(14) 1_455 4_566 ?
O4 Zn2 N5 116.54(13) . . ?
O8 Zn2 N5 96.23(13) 1_455 . ?
N8 Zn2 N5 99.59(15) 4_566 . ?
O1 C1 O2 123.0(4) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 118.1(3) . . ?
C3 C2 C7 120.2(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.0(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C8 121.0(3) . . ?
C3 C4 C8 119.8(3) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O5 C6 C5 118.7(4) . . ?
O5 C6 C7 122.0(4) . . ?
C5 C6 C7 119.3(4) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 O4 123.8(4) . . ?
O3 C8 C4 120.5(3) . . ?
O4 C8 C4 115.7(3) . . ?
O6 C9 O7 123.1(4) . . ?
O6 C9 C10 120.8(3) . . ?
O7 C9 C10 116.1(3) . . ?
C15 C10 C11 118.9(4) . . ?
C15 C10 C9 121.3(3) . . ?
C11 C10 C9 119.7(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O10 C12 C11 117.5(4) . . ?
O10 C12 C13 123.1(4) . . ?
C11 C12 C13 119.4(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 C16 120.1(3) . . ?
C13 C14 C16 120.8(4) . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O9 C16 O8 124.7(4) . . ?
O9 C16 C14 119.7(4) . . ?
O8 C16 C14 115.6(4) . . ?
N1 C17 C18 122.6(4) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 117.0(4) . . ?
C20 C19 C22 123.1(4) . . ?
C18 C19 C22 119.9(5) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N1 C21 C20 123.5(4) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
O11 C22 C19 108.6(4) . . ?
O11 C22 H22A 110.0 . . ?
C19 C22 H22A 110.0 . . ?
O11 C22 H22B 110.0 . . ?
C19 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
O12 C23 O11 124.2(5) . . ?
O12 C23 C24 125.0(5) . . ?
O11 C23 C24 110.8(5) . . ?
C29 C24 C25 120.1(5) . . ?
C29 C24 C23 117.7(5) . . ?
C25 C24 C23 122.2(5) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 N2 116.5(5) . . ?
C27 C28 N2 124.2(5) . . ?
C28 C29 C24 119.9(5) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C35 C30 C31 118.9(5) . . ?
C35 C30 N3 116.5(5) . . ?
C31 C30 N3 124.6(5) . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 O13 125.1(5) . . ?
C34 C33 C32 120.1(5) . . ?
O13 C33 C32 114.8(5) . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 120.9(6) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
O13 C36 C37 107.6(4) . . ?
O13 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O13 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C41 116.9(5) . . ?
C38 C37 C36 122.1(5) . . ?
C41 C37 C36 120.7(5) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
N4 C39 C38 124.8(5) . . ?
N4 C39 H39 117.6 . . ?
C38 C39 H39 117.6 . . ?
N4 C40 C41 124.8(5) . . ?
N4 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C37 118.3(5) . . ?
C40 C41 H41 120.9 . . ?
C37 C41 H41 120.9 . . ?
N5 C42 C43 123.5(4) . . ?
N5 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 117.4(4) . . ?
C45 C44 C47 120.8(4) . . ?
C43 C44 C47 121.7(4) . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
N5 C46 C45 123.7(4) . . ?
N5 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
O14 C47 C44 108.5(4) . . ?
O14 C47 H47A 110.0 . . ?
C44 C47 H47A 110.0 . . ?
O14 C47 H47B 110.0 . . ?
C44 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
O15 C48 O14 122.9(5) . . ?
O15 C48 C49 126.1(5) . . ?
O14 C48 C49 111.0(5) . . ?
C50 C49 C54 119.0(5) . . ?
C50 C49 C48 122.9(5) . . ?
C54 C49 C48 118.1(5) . . ?
C49 C50 C51 121.5(5) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 121.1(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 117.8(6) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 122.2(6) . . ?
C52 C53 N6 110.5(6) . . ?
C54 C53 N6 127.3(7) . . ?
C49 C54 C53 118.4(6) . . ?
C49 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C60 C55 C56 115.7(10) . . ?
C60 C55 N7 116.5(10) . . ?
C56 C55 N7 127.6(10) . . ?
C55 C56 C57 127.0(9) . . ?
C55 C56 H56 116.5 . . ?
C57 C56 H56 116.5 . . ?
C58 C57 C56 110.3(10) . . ?
C58 C57 H57 124.8 . . ?
C56 C57 H57 124.9 . . ?
C59 C58 C57 121.6(9) . . ?
C59 C58 O16 115.2(9) . . ?
C57 C58 O16 123.2(9) . . ?
C58 C59 C60 120.1(11) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 125.2(12) . . ?
C55 C60 H60 117.4 . . ?
C59 C60 H60 117.4 . . ?
O16 C61 C62 106.7(8) . . ?
O16 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O16 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C63 C62 C66 117.6(7) . . ?
C63 C62 C61 121.0(6) . . ?
C66 C62 C61 118.7(8) . . ?
C62 C63 C64 119.3(6) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
N8 C64 C63 125.6(6) . . ?
N8 C64 H64 117.2 . . ?
C63 C64 H64 117.2 . . ?
N8 C65 C66 123.5(7) . . ?
N8 C65 H65 118.2 . . ?
C66 C65 H65 118.3 . . ?
C62 C66 C65 116.0(8) . . ?
C62 C66 H66 122.0 . . ?
C65 C66 H66 122.0 . . ?
C17 N1 C21 116.7(4) . . ?
C17 N1 Zn1 123.0(3) . . ?
C21 N1 Zn1 120.3(3) . . ?
N3 N2 C28 113.9(5) . . ?
N2 N3 C30 116.4(5) . . ?
C39 N4 C40 115.0(4) . . ?
C39 N4 Zn1 120.7(4) . 4_566 ?
C40 N4 Zn1 123.6(3) . 4_566 ?
C46 N5 C42 116.6(4) . . ?
C46 N5 Zn2 118.9(3) . . ?
C42 N5 Zn2 124.1(3) . . ?
N7 N6 C53 97.6(8) . . ?
N6 N7 C55 100.5(8) . . ?
C65 N8 C64 114.5(6) . . ?
C65 N8 Zn2 122.8(4) . 4_565 ?
C64 N8 Zn2 121.8(4) . 4_565 ?
C1 O2 Zn1 104.8(2) . . ?
C8 O4 Zn2 116.3(2) . . ?
C6 O5 H5A 117.0 . . ?
C9 O7 Zn1 117.2(2) . . ?
C16 O8 Zn2 114.5(3) . 1_655 ?
C12 O10 H10 108.1 . . ?
C23 O11 C22 115.7(4) . . ?
C33 O13 C36 119.1(4) . . ?
C48 O14 C47 117.7(4) . . ?
C61 O16 C58 120.3(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
O1 C1 C2 C3 -0.3(7) . . . . ?
O2 C1 C2 C3 179.7(4) . . . . ?
O1 C1 C2 C7 -179.1(4) . . . . ?
O2 C1 C2 C7 0.9(6) . . . . ?
C7 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C8 -177.2(4) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C8 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 O5 178.6(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
O5 C6 C7 C2 -177.3(5) . . . . ?
C5 C6 C7 C2 1.2(7) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C1 C2 C7 C6 177.2(4) . . . . ?
C5 C4 C8 O3 -167.9(4) . . . . ?
C3 C4 C8 O3 9.8(6) . . . . ?
C5 C4 C8 O4 12.7(6) . . . . ?
C3 C4 C8 O4 -169.6(4) . . . . ?
O6 C9 C10 C15 -1.3(7) . . . . ?
O7 C9 C10 C15 178.7(4) . . . . ?
O6 C9 C10 C11 -176.9(5) . . . . ?
O7 C9 C10 C11 3.0(7) . . . . ?
C15 C10 C11 C12 0.3(8) . . . . ?
C9 C10 C11 C12 176.0(5) . . . . ?
C10 C11 C12 O10 177.9(6) . . . . ?
C10 C11 C12 C13 -2.2(10) . . . . ?
O10 C12 C13 C14 -179.1(6) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C12 C13 C14 C15 2.1(8) . . . . ?
C12 C13 C14 C16 -173.8(5) . . . . ?
C13 C14 C15 C10 -4.2(7) . . . . ?
C16 C14 C15 C10 171.8(4) . . . . ?
C11 C10 C15 C14 3.0(7) . . . . ?
C9 C10 C15 C14 -172.7(4) . . . . ?
C15 C14 C16 O9 -141.7(4) . . . . ?
C13 C14 C16 O9 34.2(7) . . . . ?
C15 C14 C16 O8 35.1(6) . . . . ?
C13 C14 C16 O8 -149.0(4) . . . . ?
N1 C17 C18 C19 1.4(7) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C17 C18 C19 C22 177.1(5) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C22 C19 C20 C21 -178.4(5) . . . . ?
C19 C20 C21 N1 1.4(7) . . . . ?
C20 C19 C22 O11 -16.4(7) . . . . ?
C18 C19 C22 O11 164.1(4) . . . . ?
O12 C23 C24 C29 -5.9(9) . . . . ?
O11 C23 C24 C29 175.2(5) . . . . ?
O12 C23 C24 C25 174.7(6) . . . . ?
O11 C23 C24 C25 -4.1(7) . . . . ?
C29 C24 C25 C26 -0.2(8) . . . . ?
C23 C24 C25 C26 179.1(5) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C27 C28 C29 -1.0(9) . . . . ?
C26 C27 C28 N2 179.3(5) . . . . ?
C27 C28 C29 C24 0.5(8) . . . . ?
N2 C28 C29 C24 -179.7(5) . . . . ?
C25 C24 C29 C28 0.1(8) . . . . ?
C23 C24 C29 C28 -179.3(5) . . . . ?
C35 C30 C31 C32 -0.5(10) . . . . ?
N3 C30 C31 C32 179.7(5) . . . . ?
C30 C31 C32 C33 -2.7(9) . . . . ?
C31 C32 C33 C34 4.4(9) . . . . ?
C31 C32 C33 O13 -177.3(5) . . . . ?
O13 C33 C34 C35 179.0(6) . . . . ?
C32 C33 C34 C35 -2.8(10) . . . . ?
C31 C30 C35 C34 2.1(11) . . . . ?
N3 C30 C35 C34 -178.2(6) . . . . ?
C33 C34 C35 C30 -0.4(12) . . . . ?
O13 C36 C37 C38 21.6(7) . . . . ?
O13 C36 C37 C41 -165.4(5) . . . . ?
C41 C37 C38 C39 5.3(9) . . . . ?
C36 C37 C38 C39 178.5(6) . . . . ?
C37 C38 C39 N4 -3.3(10) . . . . ?
N4 C40 C41 C37 2.4(9) . . . . ?
C38 C37 C41 C40 -4.9(9) . . . . ?
C36 C37 C41 C40 -178.2(5) . . . . ?
N5 C42 C43 C44 -2.0(8) . . . . ?
C42 C43 C44 C45 1.5(8) . . . . ?
C42 C43 C44 C47 177.2(5) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C47 C44 C45 C46 -176.1(5) . . . . ?
C44 C45 C46 N5 -0.5(9) . . . . ?
C45 C44 C47 O14 -164.6(5) . . . . ?
C43 C44 C47 O14 19.7(7) . . . . ?
O15 C48 C49 C50 -169.7(5) . . . . ?
O14 C48 C49 C50 8.9(7) . . . . ?
O15 C48 C49 C54 8.9(8) . . . . ?
O14 C48 C49 C54 -172.5(4) . . . . ?
C54 C49 C50 C51 0.8(8) . . . . ?
C48 C49 C50 C51 179.3(5) . . . . ?
C49 C50 C51 C52 -0.3(9) . . . . ?
C50 C51 C52 C53 1.7(9) . . . . ?
C51 C52 C53 C54 -3.6(9) . . . . ?
C51 C52 C53 N6 178.3(5) . . . . ?
C50 C49 C54 C53 -2.6(7) . . . . ?
C48 C49 C54 C53 178.8(5) . . . . ?
C52 C53 C54 C49 4.1(9) . . . . ?
N6 C53 C54 C49 -178.1(5) . . . . ?
C60 C55 C56 C57 0.6(16) . . . . ?
N7 C55 C56 C57 174.7(7) . . . . ?
C55 C56 C57 C58 -2.7(13) . . . . ?
C56 C57 C58 C59 3.7(13) . . . . ?
C56 C57 C58 O16 -179.3(7) . . . . ?
C57 C58 C59 C60 -3.0(16) . . . . ?
O16 C58 C59 C60 179.7(9) . . . . ?
C56 C55 C60 C59 0.6(18) . . . . ?
N7 C55 C60 C59 -174.2(10) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
O16 C61 C62 C63 46.7(12) . . . . ?
O16 C61 C62 C66 -152.4(9) . . . . ?
C66 C62 C63 C64 14.1(13) . . . . ?
C61 C62 C63 C64 175.2(8) . . . . ?
C62 C63 C64 N8 3.1(12) . . . . ?
C63 C62 C66 C65 -20.5(15) . . . . ?
C61 C62 C66 C65 178.0(9) . . . . ?
N8 C65 C66 C62 11.0(15) . . . . ?
C18 C17 N1 C21 1.0(6) . . . . ?
C18 C17 N1 Zn1 -178.7(4) . . . . ?
C20 C21 N1 C17 -2.4(6) . . . . ?
C20 C21 N1 Zn1 177.2(3) . . . . ?
C29 C28 N2 N3 -171.0(5) . . . . ?
C27 C28 N2 N3 8.8(8) . . . . ?
C28 N2 N3 C30 -179.2(5) . . . . ?
C35 C30 N3 N2 177.9(6) . . . . ?
C31 C30 N3 N2 -2.4(9) . . . . ?
C38 C39 N4 C40 0.6(9) . . . . ?
C38 C39 N4 Zn1 -170.8(5) . . . 4_566 ?
C41 C40 N4 C39 -0.2(8) . . . . ?
C41 C40 N4 Zn1 170.9(5) . . . 4_566 ?
C45 C46 N5 C42 0.1(8) . . . . ?
C45 C46 N5 Zn2 -172.5(5) . . . . ?
C43 C42 N5 C46 1.1(7) . . . . ?
C43 C42 N5 Zn2 173.4(4) . . . . ?
C52 C53 N6 N7 172.2(6) . . . . ?
C54 C53 N6 N7 -5.8(9) . . . . ?
C53 N6 N7 C55 178.2(5) . . . . ?
C60 C55 N7 N6 -172.2(10) . . . . ?
C56 C55 N7 N6 13.8(12) . . . . ?
C66 C65 N8 C64 4.8(12) . . . . ?
C66 C65 N8 Zn2 173.9(8) . . . 4_565 ?
C63 C64 N8 C65 -12.7(11) . . . . ?
C63 C64 N8 Zn2 178.0(6) . . . 4_565 ?
O1 C1 O2 Zn1 -0.9(5) . . . . ?
C2 C1 O2 Zn1 179.1(3) . . . . ?
O3 C8 O4 Zn2 -1.1(6) . . . . ?
C4 C8 O4 Zn2 178.2(3) . . . . ?
O6 C9 O7 Zn1 8.7(6) . . . . ?
C10 C9 O7 Zn1 -171.3(3) . . . . ?
O9 C16 O8 Zn2 9.6(5) . . . 1_655 ?
C14 C16 O8 Zn2 -167.1(3) . . . 1_655 ?
O12 C23 O11 C22 1.8(8) . . . . ?
C24 C23 O11 C22 -179.3(4) . . . . ?
C19 C22 O11 C23 174.6(4) . . . . ?
C34 C33 O13 C36 -9.1(8) . . . . ?
C32 C33 O13 C36 172.6(5) . . . . ?
C37 C36 O13 C33 -166.4(4) . . . . ?
O15 C48 O14 C47 0.0(8) . . . . ?
C49 C48 O14 C47 -178.7(4) . . . . ?
C44 C47 O14 C48 -177.0(4) . . . . ?
C62 C61 O16 C58 -167.0(6) . . . . ?
C59 C58 O16 C61 -168.7(10) . . . . ?
C57 C58 O16 C61 14.1(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21 O1 0.94 2.45 3.027(5) 119.7 . yes
C20 H20 O11 0.94 2.40 2.730(6) 100.4 . yes
C25 H25 O11 0.94 2.39 2.721(6) 100.3 . yes
C42 H42 O3 0.94 2.46 3.234(5) 140.2 . yes
O5 H5A O3 0.85 1.85 2.696(4) 176.2 2_656 yes
O10 H10 O6 0.85 1.80 2.648(4) 174.4 2_756 yes
C3 H3 O5 0.94 2.34 3.184(5) 149.1 2_646 yes
C20 H20 O4 0.94 2.53 3.401(5) 154.6 2_646 yes
C15 H15 O10 0.94 2.39 3.214(5) 146.9 2_746 yes
C46 H46 O8 0.94 2.44 3.036(5) 121.2 1_455 yes
C51 H51 O5 0.94 2.38 3.225(8) 148.8 1_545 yes
C65 H65 O9 0.94 2.47 3.214(9) 136.6 4_465 yes

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.091



