# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Zn
_database_code_depnum_ccdc_archive 'CCDC 2301652'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_Zn                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.38 eA-3
RESPONSE: The fremework is highly porous and contains a large number of 
disordered solvent molecules, which lead to the weak diffraction intensity in 
single-crystal test. As a result, there exists the large  residual density, 
however, the framework structure is correct.
;
_vrf_PLAT420_Zn                  
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check
         D-H Bond Without Acceptor  O1W      --H1WB     .     Please Check
         D-H Bond Without Acceptor  O2W      --H2WA      .     Please Check
         D-H Bond Without Acceptor  O2W      --H2WB      .     Please Check
RESPONSE: This alter shows no hydrogen bond acceptor for the coordinated 
water molecules in the present model. Actually, the acceptor can be from guest 
molecules that are squeezed and are not included in the model due to disorder.
;
_vrf_PLAT971_Zn                  
;
PROBLEM: Check Calcd Resid. Dens. 1.22Ang From Zn2 3.19 eA-3
                  Check Calcd Resid. Dens. 1.09Ang From O17 3.17 eA-3 
                  Check Calcd Resid. Dens. 1.13Ang From Zn5 3.10 eA-3
RESPONSE: The fremework is highly porous and contains a large number of 
disordered solvent molecules, which lead to the weak diffraction intensity in 
single-crystal test. As a result, there exists the large  residual density, 
however, the framework structure is correct.
;
_vrf_PLAT910_Zn                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: The missing reflections were due to the beamstop and the 
weak reflection of intensity of the crystal.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H44 N10 O32 Zn6'
_chemical_formula_weight         1977.41

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                   27.6797(15)
_cell_length_b                   19.0412(12)
_cell_length_c                   32.9249(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.962(2)
_cell_angle_gamma                90
_cell_volume                     15978.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    26464
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_F_000             3976
_exptl_transmission_factor_min   0.6537
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            154649
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29173
_reflns_number_gt                19256
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1506P)²+30.5591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29173
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2712
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn5 Zn 0.70168(2) 0.68459(4) 0.50109(2) 0.02411(18) Uani 1 1 d . . . . .
Zn1 Zn 0.80330(3) 0.19067(4) 0.53322(2) 0.02556(18) Uani 1 1 d . . . . .
Zn6 Zn 0.80101(3) 0.75909(4) 0.51053(2) 0.02590(18) Uani 1 1 d . . . . .
Zn2 Zn 0.70587(3) 0.26544(4) 0.52736(2) 0.02489(18) Uani 1 1 d . . . . .
Zn4 Zn 0.79206(2) 0.49773(4) 0.80893(2) 0.02156(17) Uani 1 1 d . . . . .
Zn3 Zn 0.69386(3) 0.49029(4) 0.72693(2) 0.02424(18) Uani 1 1 d . . . . .
O9 O 1.26455(18) 0.1740(3) 0.93289(15) 0.0510(14) Uani 1 1 d . . . . .
C35 C 0.7886(3) 0.6035(3) 0.4963(2) 0.0350(16) Uani 1 1 d . . . . .
O8 O 1.2006(2) 0.0585(3) 0.73996(17) 0.0585(16) Uani 1 1 d . . . . .
O18 O 0.74360(18) 0.6002(2) 0.49706(18) 0.0456(13) Uani 1 1 d . . . . .
O7 O 1.27266(17) 0.0607(3) 0.80087(16) 0.0443(13) Uani 1 1 d . . . . .
O16 O 0.75211(18) 0.3469(3) 0.52105(19) 0.0491(14) Uani 1 1 d . . . . .
O19 O 0.81403(18) 0.6584(2) 0.49588(18) 0.0449(13) Uani 1 1 d . . . . .
O11 O 0.76698(17) 0.1033(3) 0.54066(19) 0.0480(13) Uani 1 1 d . . . . .
C19 C 0.7201(3) 0.1050(4) 0.5359(2) 0.0369(16) Uani 1 1 d . . . . .
O12 O 0.69415(18) 0.1590(3) 0.53352(19) 0.0498(14) Uani 1 1 d . . . . .
C18 C 1.2172(3) 0.1915(4) 0.9127(2) 0.0421(18) Uani 1 1 d . . . . .
N7 N 0.8654(2) 0.5205(3) 0.85247(18) 0.0329(13) Uani 1 1 d . . . . .
O10 O 1.18841(19) 0.2224(3) 0.92842(16) 0.0495(14) Uani 1 1 d . . . . .
C28 C 0.7957(2) 0.3421(4) 0.5181(2) 0.0365(16) Uani 1 1 d . . . . .
O17 O 0.8211(2) 0.2876(3) 0.5204(2) 0.0575(15) Uani 1 1 d . . . . .
C30 C 0.7932(3) 0.4728(3) 0.5052(3) 0.0386(17) Uani 1 1 d . . . . .
H30 H 0.7586 0.4740 0.5047 0.046 Uiso 1 1 calc R U . . .
C17 C 1.2259(3) 0.0774(4) 0.7778(2) 0.0389(17) Uani 1 1 d . . . . .
C29 C 0.8196(3) 0.4098(4) 0.5111(3) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.8165(3) 0.5339(3) 0.5000(3) 0.0440(19) Uani 1 1 d . . . . .
C14 C 1.2208(3) 0.1398(4) 0.8434(2) 0.0381(17) Uani 1 1 d . . . . .
H14 H 1.2562 0.1270 0.8601 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7195(3) -0.0261(3) 0.5301(2) 0.0329(15) Uani 1 1 d . . . . .
H21 H 0.7551 -0.0249 0.5333 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8672(3) 0.5332(4) 0.4996(3) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.8836 0.5757 0.4967 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6941(3) 0.0364(4) 0.5318(2) 0.0387(17) Uani 1 1 d . . . . .
C57 C 0.9679(2) 0.5670(4) 0.8981(2) 0.0376(16) Uani 1 1 d . . . . .
C60 C 1.0224(3) 0.5932(4) 0.9186(2) 0.0423(18) Uani 1 1 d . . . . .
C15 C 1.1929(3) 0.1757(4) 0.8633(2) 0.0422(18) Uani 1 1 d . . . . .
C13 C 1.1976(3) 0.1224(4) 0.7994(2) 0.0408(18) Uani 1 1 d . . . . .
N4 N 0.9444(3) 0.4647(4) 0.5052(3) 0.086(3) Uani 1 1 d . . . . .
H4A H 0.9584 0.4226 0.5115 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6425(3) 0.0335(4) 0.5290(3) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.6249 0.0754 0.5311 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8927(3) 0.4698(4) 0.5034(3) 0.057(2) Uani 1 1 d . . . . .
C34 C 0.8694(3) 0.4089(4) 0.5104(3) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.8879 0.3657 0.5147 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6168(3) -0.0304(4) 0.5230(4) 0.072(3) Uani 1 1 d . . . . .
N2 N 1.0665(3) 0.1985(5) 0.7687(2) 0.091(3) Uani 1 1 d . U . . .
H2A H 1.0581 0.1944 0.7401 0.109 Uiso 1 1 calc R U . . .
C16 C 1.1422(3) 0.1995(5) 0.8387(2) 0.059(3) Uani 1 1 d . . . . .
H16 H 1.1240 0.2278 0.8518 0.071 Uiso 1 1 calc R U . . .
N3 N 0.5636(3) -0.0361(4) 0.5181(4) 0.110(4) Uani 1 1 d . . . . .
H3A H 0.5546 -0.0763 0.5263 0.132 Uiso 1 1 calc R U . . .
C56 C 0.9267(3) 0.6091(5) 0.8920(3) 0.071(3) Uani 1 1 d . . . . .
H56 H 0.9322 0.6563 0.9021 0.085 Uiso 1 1 calc R U . . .
C10 C 1.0297(3) 0.2187(7) 0.7791(3) 0.091(4) Uani 1 1 d . . . . .
C12 C 1.1476(3) 0.1426(6) 0.7760(3) 0.069(3) Uani 1 1 d . . . . .
H12 H 1.1313 0.1302 0.7458 0.083 Uiso 1 1 calc R U . . .
C11 C 1.1195(3) 0.1811(7) 0.7954(3) 0.084(4) Uani 1 1 d . . . . .
O20 O 0.9598(3) 0.5700(5) 0.4878(4) 0.153(4) Uani 1 1 d . U . . .
C36 C 0.9742(3) 0.5109(4) 0.4993(4) 0.076(4) Uani 1 1 d . . . . .
O15 O 0.5321(3) 0.0678(5) 0.4859(5) 0.168(5) Uani 1 1 d . U . . .
C58 C 0.9575(3) 0.5005(4) 0.8814(3) 0.064(3) Uani 1 1 d . . . . .
H58 H 0.9851 0.4682 0.8851 0.077 Uiso 1 1 calc R U . . .
C64 C 1.0644(3) 0.5555(5) 0.9175(4) 0.088(4) Uani 1 1 d . . . . .
H64 H 1.0587 0.5104 0.9041 0.106 Uiso 1 1 calc R U . . .
C27 C 0.5270(4) 0.0102(5) 0.5031(6) 0.115(5) Uani 1 1 d . U . . .
C61 C 1.0345(3) 0.6558(5) 0.9379(5) 0.102(5) Uani 1 1 d . . . . .
H61 H 1.0072 0.6848 0.9391 0.123 Uiso 1 1 calc R U . . .
O21 O 0.75727(19) 0.7762(3) 0.44582(15) 0.0436(12) Uani 1 1 d . . . . .
O30 O 0.31323(19) 0.7472(3) 0.03666(16) 0.0549(16) Uani 1 1 d . . . . .
O1 O 0.74181(17) 0.2742(3) 0.59273(15) 0.0419(12) Uani 1 1 d . . . . .
O3 O 0.74088(17) 0.4155(3) 0.71557(16) 0.0419(12) Uani 1 1 d . . . . .
O22 O 0.6880(2) 0.7082(3) 0.43815(16) 0.0504(14) Uani 1 1 d . . . . .
N8 N 1.1255(2) 0.6464(3) 0.9525(2) 0.0405(14) Uani 1 1 d . U . . .
N9 N 0.6269(2) 0.6619(3) 0.49383(18) 0.0331(13) Uani 1 1 d . . . . .
O24 O 0.67904(17) 0.9300(2) 0.26199(14) 0.0356(11) Uani 1 1 d . . . . .
O2W O 0.87264(19) 0.7949(3) 0.5221(2) 0.0651(17) Uani 1 1 d . . . . .
H2WA H 0.8921 0.7885 0.5491 0.098 Uiso 1 1 d R U . . .
H2WB H 0.8852 0.7728 0.5061 0.098 Uiso 1 1 d R U . . .
O13 O 0.76754(18) -0.1524(2) 0.52318(16) 0.0413(12) Uani 1 1 d . . . . .
O23 O 0.75229(18) 0.9241(3) 0.32338(16) 0.0480(14) Uani 1 1 d . . . . .
O4 O 0.81114(19) 0.4148(3) 0.77935(16) 0.0536(15) Uani 1 1 d . . . . .
O2 O 0.81535(18) 0.2225(3) 0.59654(15) 0.0473(14) Uani 1 1 d . . . . .
O14 O 0.6929(2) -0.2101(3) 0.5100(2) 0.0566(15) Uani 1 1 d . . . . .
O27 O 0.24571(19) 0.5698(3) 0.16688(15) 0.0485(14) Uani 1 1 d . . . . .
O29 O 0.24418(19) 0.6852(3) 0.03346(15) 0.0511(14) Uani 1 1 d . . . . .
O28 O 0.31682(18) 0.5790(3) 0.22991(14) 0.0385(11) Uani 1 1 d . . . . .
N10 N 0.36573(19) 0.7012(3) 0.47652(19) 0.0345(13) Uani 1 1 d . . . . .
O1W O 0.62532(19) 0.4746(3) 0.67786(17) 0.0589(15) Uani 1 1 d . . . . .
H1WA H 0.6283 0.4416 0.6616 0.088 Uiso 1 1 d R U . . .
H1WB H 0.6029 0.4631 0.6884 0.088 Uiso 1 1 d R U . . .
C37 C 0.7126(3) 0.7535(4) 0.4236(2) 0.0424(18) Uani 1 1 d . . . . .
C1 C 0.7892(2) 0.2539(4) 0.6132(2) 0.0346(15) Uani 1 1 d . . . . .
C3 C 0.7878(2) 0.3211(4) 0.6782(2) 0.0395(18) Uani 1 1 d . . . . .
H3 H 0.7530 0.3354 0.6608 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8147(3) 0.2764(4) 0.6605(2) 0.0420(18) Uani 1 1 d . . . . .
C22 C 0.6938(3) -0.0894(4) 0.5238(3) 0.0450(18) Uani 1 1 d . . . . .
C8 C 0.7864(3) 0.3959(4) 0.7404(2) 0.0383(17) Uani 1 1 d . . . . .
C38 C 0.6853(3) 0.7767(4) 0.3767(2) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.8121(3) 0.3439(5) 0.7208(2) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.7094(3) 0.8238(4) 0.3601(2) 0.0381(16) Uani 1 1 d . . . . .
H39 H 0.7441 0.8392 0.3771 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8633(3) 0.3202(5) 0.7467(3) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.8798 0.3341 0.7767 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3163(3) 0.6404(4) 0.1684(2) 0.0442(18) Uani 1 1 d . . . . .
C49 C 0.3139(3) 0.6966(4) 0.1018(2) 0.0429(18) Uani 1 1 d . . . . .
C50 C 0.2900(3) 0.6567(4) 0.1227(2) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.2555 0.6396 0.1068 0.056 Uiso 1 1 calc R U . . .
C41 C 0.6325(3) 0.8259(5) 0.2921(3) 0.058(3) Uani 1 1 d . . . . .
H41 H 0.6142 0.8431 0.2631 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7202(3) -0.1562(3) 0.5198(2) 0.0379(16) Uani 1 1 d . . . . .
C67 C 0.5235(3) 0.6684(4) 0.4867(2) 0.0419(18) Uani 1 1 d . . . . .
C7 C 0.8658(3) 0.2566(5) 0.6852(2) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.8847 0.2288 0.6724 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2886(3) 0.7096(4) 0.0544(2) 0.0393(17) Uani 1 1 d . . . . .
C6 C 0.8892(3) 0.2774(5) 0.7286(3) 0.059(2) Uani 1 1 d . . . . .
C54 C 0.2915(3) 0.5933(4) 0.1902(2) 0.0394(17) Uani 1 1 d . . . . .
N5 N 0.5582(3) 0.7503(5) 0.2868(2) 0.092(4) Uani 1 1 d . . . . .
H5A H 0.5469 0.7191 0.3008 0.111 Uiso 1 1 calc R U . . .
C52 C 0.3644(3) 0.6673(5) 0.1916(2) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.3817 0.6563 0.2220 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6092(3) 0.7755(5) 0.3101(3) 0.063(3) Uani 1 1 d . . . . .
C47 C 0.3889(3) 0.7111(5) 0.1714(3) 0.060(3) Uani 1 1 d . . . . .
N6 N 0.4396(3) 0.7387(5) 0.1931(2) 0.083(3) Uani 1 1 d . . . . .
H6A H 0.4498 0.7697 0.1783 0.100 Uiso 1 1 calc R U . . .
C48 C 0.3636(3) 0.7253(5) 0.1257(2) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.3801 0.7542 0.1114 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5876(3) 0.6574(5) 0.4558(3) 0.064(3) Uani 1 1 d . . . . .
H65 H 0.5953 0.6525 0.4302 0.077 Uiso 1 1 calc R U . . .
C55 C 0.8753(3) 0.5832(5) 0.8706(3) 0.067(3) Uani 1 1 d . . . . .
H55 H 0.8467 0.6122 0.8691 0.081 Uiso 1 1 calc R U . . .
C59 C 0.9049(3) 0.4813(5) 0.8585(3) 0.065(3) Uani 1 1 d . . . . .
H59 H 0.8982 0.4352 0.8465 0.078 Uiso 1 1 calc R U . . .
C66 C 0.5354(3) 0.6593(6) 0.4501(3) 0.070(3) Uani 1 1 d . . . . .
H66 H 0.5084 0.6544 0.4216 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6817(3) 0.8496(4) 0.3169(2) 0.0392(17) Uani 1 1 d . . . . .
C44 C 0.7059(3) 0.9064(4) 0.2987(2) 0.0383(16) Uani 1 1 d . . . . .
N1 N 0.9417(3) 0.2561(5) 0.7560(2) 0.087(3) Uani 1 1 d . . . . .
H1A H 0.9499 0.2569 0.7846 0.104 Uiso 1 1 calc R U . . .
C70 C 0.4682(3) 0.6784(4) 0.4827(3) 0.0440(18) Uani 1 1 d . . . . .
C43 C 0.6358(3) 0.7499(5) 0.3522(3) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.6206 0.7150 0.3641 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6426(3) -0.0925(4) 0.5209(4) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.6251 -0.1364 0.5175 0.082 Uiso 1 1 calc R U . . .
O25 O 0.5327(3) 0.8050(6) 0.2216(3) 0.159(5) Uani 1 1 d . . . . .
C71 C 0.4270(3) 0.6805(6) 0.4444(3) 0.066(3) Uani 1 1 d . . . . .
H71 H 0.4322 0.6728 0.4179 0.079 Uiso 1 1 calc R U . . .
C69 C 0.6145(3) 0.6682(6) 0.5293(3) 0.072(3) Uani 1 1 d . . . . .
H69 H 0.6424 0.6706 0.5575 0.086 Uiso 1 1 calc R U . . .
C72 C 0.3769(3) 0.6934(6) 0.4421(3) 0.069(3) Uani 1 1 d . . . . .
H72 H 0.3492 0.6968 0.4138 0.083 Uiso 1 1 calc R U . . .
C63 C 1.1142(3) 0.5823(5) 0.9355(3) 0.070(3) Uani 1 1 d . U . . .
H63 H 1.1423 0.5533 0.9358 0.084 Uiso 1 1 calc R U . . .
C46 C 0.4732(4) 0.7237(7) 0.2326(3) 0.099(5) Uani 1 1 d . . . . .
O5 O 0.9738(3) 0.2297(7) 0.7054(3) 0.162(5) Uani 1 1 d . U . . .
O6 O 1.0334(3) 0.2247(7) 0.8167(3) 0.152(4) Uani 1 1 d . U . . .
C68 C 0.5644(3) 0.6715(6) 0.5271(3) 0.069(3) Uani 1 1 d . . . . .
H68 H 0.5579 0.6757 0.5532 0.083 Uiso 1 1 calc R U . . .
C9 C 0.9776(4) 0.2362(7) 0.7434(3) 0.091(4) Uani 1 1 d . . . . .
C45 C 0.5248(3) 0.7666(7) 0.2470(3) 0.085(4) Uani 1 1 d . . . . .
C73 C 0.4052(3) 0.6898(7) 0.5146(3) 0.097(5) Uani 1 1 d . . . . .
H73 H 0.3980 0.6898 0.5405 0.117 Uiso 1 1 calc R U . . .
C62 C 1.0863(3) 0.6802(5) 0.9567(4) 0.081(3) Uani 1 1 d . U . . .
H62 H 1.0933 0.7228 0.9729 0.097 Uiso 1 1 calc R U . . .
C74 C 0.4558(3) 0.6781(9) 0.5191(3) 0.119(6) Uani 1 1 d . . . . .
H74 H 0.4823 0.6697 0.5475 0.143 Uiso 1 1 calc R U . . .
O26 O 0.4651(3) 0.6881(7) 0.2589(3) 0.174(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn5 O22 2.007(5) . ?
Zn5 O9 2.014(5) 2_756 ?
Zn5 O18 2.016(4) . ?
Zn5 N9 2.034(5) . ?
Zn5 O14 2.056(5) 1_565 ?
Zn5 Zn6 3.0004(9) . ?
Zn1 O17 1.998(5) . ?
Zn1 O11 2.008(5) . ?
Zn1 N8 2.023(5) 2_746 ?
Zn1 O2 2.070(5) . ?
Zn1 O29 2.075(5) 2_645 ?
Zn1 Zn2 2.9885(9) . ?
Zn6 O2W 1.988(5) . ?
Zn6 O21 2.025(5) . ?
Zn6 O10 2.038(5) 2_756 ?
Zn6 O19 2.043(5) . ?
Zn6 O13 2.043(5) 1_565 ?
Zn2 O30 1.994(5) 2_645 ?
Zn2 O1 1.995(4) . ?
Zn2 N10 2.037(5) 3_666 ?
Zn2 O16 2.073(5) . ?
Zn2 O12 2.076(5) . ?
Zn4 O27 2.007(4) 3_666 ?
Zn4 O23 2.015(5) 4_576 ?
Zn4 N7 2.022(5) . ?
Zn4 O4 2.030(5) . ?
Zn4 O8 2.056(5) 2_756 ?
Zn4 Zn3 2.9951(9) . ?
Zn3 O1W 1.977(5) . ?
Zn3 O7 2.038(5) 2_756 ?
Zn3 O28 2.043(4) 3_666 ?
Zn3 O24 2.043(4) 4_576 ?
Zn3 O3 2.059(4) . ?
O9 C18 1.261(8) . ?
O9 Zn5 2.013(5) 2_746 ?
C35 O18 1.256(7) . ?
C35 O19 1.265(8) . ?
C35 C31 1.514(9) . ?
O8 C17 1.222(8) . ?
O8 Zn4 2.056(5) 2_746 ?
O7 C17 1.260(8) . ?
O7 Zn3 2.038(5) 2_746 ?
O16 C28 1.252(7) . ?
O11 C19 1.244(7) . ?
C19 O12 1.240(8) . ?
C19 C20 1.471(9) . ?
C18 O10 1.255(8) . ?
C18 C15 1.526(9) . ?
N7 C59 1.275(9) . ?
N7 C55 1.316(10) . ?
O10 Zn6 2.038(5) 2_746 ?
C28 O17 1.237(8) . ?
C28 C29 1.508(9) . ?
C30 C31 1.373(9) . ?
C30 C29 1.380(9) . ?
C30 H30 0.9500 . ?
C17 C13 1.512(9) . ?
C29 C34 1.387(9) . ?
C31 C32 1.409(9) . ?
C14 C15 1.373(9) . ?
C14 C13 1.377(9) . ?
C14 H14 0.9500 . ?
C21 C22 1.373(10) . ?
C21 C20 1.395(9) . ?
C21 H21 0.9500 . ?
C32 C33 1.380(10) . ?
C32 H32 0.9500 . ?
C20 C25 1.397(9) . ?
C57 C56 1.344(10) . ?
C57 C58 1.366(10) . ?
C57 C60 1.477(9) . ?
C60 C61 1.331(11) . ?
C60 C64 1.378(11) . ?
C15 C16 1.393(10) . ?
C13 C12 1.352(10) . ?
N4 C36 1.271(10) . ?
N4 C33 1.412(9) . ?
N4 H4A 0.8800 . ?
C25 C24 1.383(11) . ?
C25 H25 0.9500 . ?
C33 C34 1.388(10) . ?
C34 H34 0.9500 . ?
C24 C23 1.396(11) . ?
C24 N3 1.422(10) . ?
N2 C10 1.256(11) . ?
N2 C11 1.425(10) . ?
N2 H2A 0.8800 . ?
C16 C11 1.360(11) . ?
C16 H16 0.9500 . ?
N3 C27 1.288(13) . ?
N3 H3A 0.8800 . ?
C56 C55 1.408(10) . ?
C56 H56 0.9500 . ?
C10 O6 1.206(12) . ?
C10 C9 1.501(12) . ?
C12 C11 1.390(11) . ?
C12 H12 0.9500 . ?
O20 C36 1.205(11) . ?
C36 C36 1.471(17) 3_766 ?
O15 C27 1.267(14) . ?
C58 C59 1.401(10) . ?
C58 H58 0.9500 . ?
C64 C63 1.371(10) . ?
C64 H64 0.9500 . ?
C27 C27 1.480(18) 3_656 ?
C61 C62 1.401(11) . ?
C61 H61 0.9500 . ?
O21 C37 1.244(8) . ?
O30 C53 1.274(8) . ?
O30 Zn2 1.994(5) 2_655 ?
O1 C1 1.278(8) . ?
O3 C8 1.262(8) . ?
O22 C37 1.299(8) . ?
N8 C62 1.314(10) . ?
N8 C63 1.329(10) . ?
N8 Zn1 2.023(5) 2_756 ?
N9 C65 1.303(9) . ?
N9 C69 1.344(10) . ?
O24 C44 1.230(8) . ?
O24 Zn3 2.043(4) 4_575 ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O13 C26 1.272(8) . ?
O13 Zn6 2.044(5) 1_545 ?
O23 C44 1.268(8) . ?
O23 Zn4 2.016(5) 4_575 ?
O4 C8 1.249(8) . ?
O2 C1 1.221(8) . ?
O14 C26 1.241(8) . ?
O14 Zn5 2.056(5) 1_545 ?
O27 C54 1.279(8) . ?
O27 Zn4 2.007(4) 3_666 ?
O29 C53 1.243(8) . ?
O29 Zn1 2.075(5) 2_655 ?
O28 C54 1.248(8) . ?
O28 Zn3 2.043(4) 3_666 ?
N10 C72 1.295(9) . ?
N10 C73 1.320(10) . ?
N10 Zn2 2.037(5) 3_666 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
C37 C38 1.498(9) . ?
C1 C2 1.499(9) . ?
C3 C4 1.369(9) . ?
C3 C2 1.399(9) . ?
C3 H3 0.9500 . ?
C2 C7 1.382(9) . ?
C22 C23 1.386(10) . ?
C22 C26 1.497(9) . ?
C8 C4 1.504(9) . ?
C38 C39 1.352(10) . ?
C38 C43 1.388(10) . ?
C4 C5 1.412(10) . ?
C39 C40 1.415(9) . ?
C39 H39 0.9500 . ?
C5 C6 1.367(10) . ?
C5 H5 0.9500 . ?
C51 C52 1.350(10) . ?
C51 C50 1.427(10) . ?
C51 C54 1.478(9) . ?
C49 C50 1.358(10) . ?
C49 C48 1.402(10) . ?
C49 C53 1.461(10) . ?
C50 H50 0.9500 . ?
C41 C40 1.362(10) . ?
C41 C42 1.411(10) . ?
C41 H41 0.9500 . ?
C67 C68 1.370(11) . ?
C67 C66 1.379(10) . ?
C67 C70 1.497(9) . ?
C7 C6 1.376(10) . ?
C7 H7 0.9500 . ?
C6 N1 1.437(9) . ?
N5 C45 1.313(11) . ?
N5 C42 1.403(9) . ?
N5 H5A 0.8800 . ?
C52 C47 1.396(10) . ?
C52 H52 0.9500 . ?
C42 C43 1.378(10) . ?
C47 N6 1.404(9) . ?
C47 C48 1.416(10) . ?
N6 C46 1.301(11) . ?
N6 H6A 0.8800 . ?
C48 H48 0.9500 . ?
C65 C66 1.383(10) . ?
C65 H65 0.9500 . ?
C55 H55 0.9500 . ?
C59 H59 0.9500 . ?
C66 H66 0.9500 . ?
C40 C44 1.515(9) . ?
N1 C9 1.275(11) . ?
N1 H1A 0.8800 . ?
C70 C71 1.330(10) . ?
C70 C74 1.370(11) . ?
C43 H43 0.9500 . ?
C23 H23 0.9500 . ?
O25 C45 1.191(11) . ?
C71 C72 1.382(10) . ?
C71 H71 0.9500 . ?
C69 C68 1.362(10) . ?
C69 H69 0.9500 . ?
C72 H72 0.9500 . ?
C63 H63 0.9500 . ?
C46 O26 1.188(11) . ?
C46 C45 1.549(12) . ?
O5 C9 1.218(11) . ?
C68 H68 0.9500 . ?
C73 C74 1.367(11) . ?
C73 H73 0.9500 . ?
C62 H62 0.9500 . ?
C74 H74 0.9500 . ?

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
O22 Zn5 O9 163.4(2) . 2_756 ?
O22 Zn5 O18 89.6(2) . . ?
O9 Zn5 O18 87.4(2) 2_756 . ?
O22 Zn5 N9 98.8(2) . . ?
O9 Zn5 N9 97.4(2) 2_756 . ?
O18 Zn5 N9 114.1(2) . . ?
O22 Zn5 O14 86.7(2) . 1_565 ?
O9 Zn5 O14 88.6(2) 2_756 1_565 ?
O18 Zn5 O14 152.9(2) . 1_565 ?
N9 Zn5 O14 93.0(2) . 1_565 ?
O22 Zn5 Zn6 78.29(14) . . ?
O9 Zn5 Zn6 85.10(14) 2_756 . ?
O18 Zn5 Zn6 81.71(13) . . ?
N9 Zn5 Zn6 164.04(16) . . ?
O14 Zn5 Zn6 71.25(14) 1_565 . ?
O17 Zn1 O11 165.44(19) . . ?
O17 Zn1 N8 97.9(2) . 2_746 ?
O11 Zn1 N8 96.6(2) . 2_746 ?
O17 Zn1 O2 89.2(2) . . ?
O11 Zn1 O2 90.7(2) . . ?
N8 Zn1 O2 97.4(2) 2_746 . ?
O17 Zn1 O29 85.9(2) . 2_645 ?
O11 Zn1 O29 87.0(2) . 2_645 ?
N8 Zn1 O29 112.4(2) 2_746 2_645 ?
O2 Zn1 O29 150.12(18) . 2_645 ?
O17 Zn1 Zn2 80.57(14) . . ?
O11 Zn1 Zn2 85.43(13) . . ?
N8 Zn1 Zn2 170.53(18) 2_746 . ?
O2 Zn1 Zn2 73.27(12) . . ?
O29 Zn1 Zn2 76.85(13) 2_645 . ?
O2W Zn6 O21 106.8(2) . . ?
O2W Zn6 O10 100.3(2) . 2_756 ?
O21 Zn6 O10 152.9(2) . 2_756 ?
O2W Zn6 O19 96.5(2) . . ?
O21 Zn6 O19 89.5(2) . . ?
O10 Zn6 O19 86.6(2) 2_756 . ?
O2W Zn6 O13 100.1(2) . 1_565 ?
O21 Zn6 O13 87.1(2) . 1_565 ?
O10 Zn6 O13 89.1(2) 2_756 1_565 ?
O19 Zn6 O13 163.38(19) . 1_565 ?
O2W Zn6 Zn5 170.83(18) . . ?
O21 Zn6 Zn5 79.60(13) . . ?
O10 Zn6 Zn5 73.36(14) 2_756 . ?
O19 Zn6 Zn5 76.75(13) . . ?
O13 Zn6 Zn5 86.63(13) 1_565 . ?
O30 Zn2 O1 166.01(19) 2_645 . ?
O30 Zn2 N10 97.9(2) 2_645 3_666 ?
O1 Zn2 N10 96.0(2) . 3_666 ?
O30 Zn2 O16 86.8(2) 2_645 . ?
O1 Zn2 O16 88.8(2) . . ?
N10 Zn2 O16 112.6(2) 3_666 . ?
O30 Zn2 O12 86.9(2) 2_645 . ?
O1 Zn2 O12 90.4(2) . . ?
N10 Zn2 O12 97.2(2) 3_666 . ?
O16 Zn2 O12 150.13(18) . . ?
O30 Zn2 Zn1 81.11(14) 2_645 . ?
O1 Zn2 Zn1 84.98(13) . . ?
N10 Zn2 Zn1 169.69(16) 3_666 . ?
O16 Zn2 Zn1 77.65(13) . . ?
O12 Zn2 Zn1 72.54(13) . . ?
O27 Zn4 O23 87.8(3) 3_666 4_576 ?
O27 Zn4 N7 112.9(2) 3_666 . ?
O23 Zn4 N7 99.4(2) 4_576 . ?
O27 Zn4 O4 88.0(2) 3_666 . ?
O23 Zn4 O4 162.91(19) 4_576 . ?
N7 Zn4 O4 97.5(2) . . ?
O27 Zn4 O8 153.8(2) 3_666 2_756 ?
O23 Zn4 O8 90.0(2) 4_576 2_756 ?
N7 Zn4 O8 93.2(2) . 2_756 ?
O4 Zn4 O8 86.5(3) . 2_756 ?
O27 Zn4 Zn3 84.11(14) 3_666 . ?
O23 Zn4 Zn3 81.98(13) 4_576 . ?
N7 Zn4 Zn3 162.90(16) . . ?
O4 Zn4 Zn3 81.10(14) . . ?
O8 Zn4 Zn3 69.71(14) 2_756 . ?
O1W Zn3 O7 101.1(2) . 2_756 ?
O1W Zn3 O28 96.8(2) . 3_666 ?
O7 Zn3 O28 162.06(19) 2_756 3_666 ?
O1W Zn3 O24 103.5(2) . 4_576 ?
O7 Zn3 O24 89.5(2) 2_756 4_576 ?
O28 Zn3 O24 88.3(2) 3_666 4_576 ?
O1W Zn3 O3 102.7(2) . . ?
O7 Zn3 O3 86.7(2) 2_756 . ?
O28 Zn3 O3 87.3(2) 3_666 . ?
O24 Zn3 O3 153.73(18) 4_576 . ?
O1W Zn3 Zn4 171.12(18) . . ?
O7 Zn3 Zn4 87.83(13) 2_756 . ?
O28 Zn3 Zn4 74.36(13) 3_666 . ?
O24 Zn3 Zn4 76.54(12) 4_576 . ?
O3 Zn3 Zn4 77.34(13) . . ?
C18 O9 Zn5 119.5(4) . 2_746 ?
O18 C35 O19 127.0(6) . . ?
O18 C35 C31 115.7(6) . . ?
O19 C35 C31 117.1(5) . . ?
C17 O8 Zn4 140.5(5) . 2_746 ?
C35 O18 Zn5 124.2(4) . . ?
C17 O7 Zn3 115.8(4) . 2_746 ?
C28 O16 Zn2 127.2(5) . . ?
C35 O19 Zn6 128.6(4) . . ?
C19 O11 Zn1 120.7(5) . . ?
O12 C19 O11 125.5(6) . . ?
O12 C19 C20 118.6(6) . . ?
O11 C19 C20 115.9(6) . . ?
C19 O12 Zn2 135.0(4) . . ?
O10 C18 O9 127.1(7) . . ?
O10 C18 C15 116.4(6) . . ?
O9 C18 C15 116.5(6) . . ?
C59 N7 C55 116.5(7) . . ?
C59 N7 Zn4 123.2(5) . . ?
C55 N7 Zn4 119.3(5) . . ?
C18 O10 Zn6 134.3(5) . 2_746 ?
O17 C28 O16 126.7(6) . . ?
O17 C28 C29 117.0(6) . . ?
O16 C28 C29 116.3(6) . . ?
C28 O17 Zn1 127.4(4) . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
O8 C17 O7 125.9(6) . . ?
O8 C17 C13 116.8(6) . . ?
O7 C17 C13 117.3(6) . . ?
C30 C29 C34 119.0(6) . . ?
C30 C29 C28 121.7(6) . . ?
C34 C29 C28 119.3(6) . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 C35 120.0(6) . . ?
C32 C31 C35 119.1(6) . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C21 C20 C25 118.8(7) . . ?
C21 C20 C19 121.7(6) . . ?
C25 C20 C19 119.5(6) . . ?
C56 C57 C58 117.3(6) . . ?
C56 C57 C60 121.5(7) . . ?
C58 C57 C60 121.0(7) . . ?
C61 C60 C64 114.9(7) . . ?
C61 C60 C57 122.9(7) . . ?
C64 C60 C57 122.2(7) . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 C18 120.6(6) . . ?
C16 C15 C18 118.8(6) . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 C17 119.8(6) . . ?
C14 C13 C17 121.2(6) . . ?
C36 N4 C33 130.9(7) . . ?
C36 N4 H4A 114.6 . . ?
C33 N4 H4A 114.6 . . ?
C24 C25 C20 119.9(7) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 N4 122.4(7) . . ?
C34 C33 N4 117.7(7) . . ?
C29 C34 C33 121.4(7) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 N3 122.3(7) . . ?
C23 C24 N3 117.1(7) . . ?
C10 N2 C11 130.7(8) . . ?
C10 N2 H2A 114.7 . . ?
C11 N2 H2A 114.7 . . ?
C11 C16 C15 118.4(7) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C27 N3 C24 128.1(8) . . ?
C27 N3 H3A 116.0 . . ?
C24 N3 H3A 116.0 . . ?
C57 C56 C55 120.0(8) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
O6 C10 N2 123.8(9) . . ?
O6 C10 C9 117.1(8) . . ?
N2 C10 C9 119.1(9) . . ?
C13 C12 C11 121.4(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C16 C11 C12 120.2(7) . . ?
C16 C11 N2 122.1(7) . . ?
C12 C11 N2 117.7(7) . . ?
O20 C36 N4 122.7(8) . . ?
O20 C36 C36 118.0(10) . 3_766 ?
N4 C36 C36 118.8(9) . 3_766 ?
C57 C58 C59 118.1(7) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 H58 120.9 . . ?
C63 C64 C60 120.8(8) . . ?
C63 C64 H64 119.6 . . ?
C60 C64 H64 119.6 . . ?
O15 C27 N3 123.7(9) . . ?
O15 C27 C27 116.7(14) . 3_656 ?
N3 C27 C27 118.3(13) . 3_656 ?
C60 C61 C62 122.1(8) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C37 O21 Zn6 127.7(4) . . ?
C53 O30 Zn2 127.8(5) . 2_655 ?
C1 O1 Zn2 121.3(4) . . ?
C8 O3 Zn3 129.0(4) . . ?
C37 O22 Zn5 127.9(5) . . ?
C62 N8 C63 115.2(7) . . ?
C62 N8 Zn1 122.7(6) . 2_756 ?
C63 N8 Zn1 121.9(5) . 2_756 ?
C65 N9 C69 116.1(6) . . ?
C65 N9 Zn5 123.8(5) . . ?
C69 N9 Zn5 118.1(5) . . ?
C44 O24 Zn3 130.4(4) . 4_575 ?
Zn6 O2W H2WA 109.2 . . ?
Zn6 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
C26 O13 Zn6 117.9(4) . 1_545 ?
C44 O23 Zn4 123.7(5) . 4_575 ?
C8 O4 Zn4 125.2(5) . . ?
C1 O2 Zn1 134.8(5) . . ?
C26 O14 Zn5 138.6(5) . 1_545 ?
C54 O27 Zn4 122.2(4) . 3_666 ?
C53 O29 Zn1 130.4(5) . 2_655 ?
C54 O28 Zn3 134.0(4) . 3_666 ?
C72 N10 C73 114.8(6) . . ?
C72 N10 Zn2 122.6(5) . 3_666 ?
C73 N10 Zn2 122.4(5) . 3_666 ?
Zn3 O1W H1WA 109.2 . . ?
Zn3 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 109.5 . . ?
O21 C37 O22 123.9(6) . . ?
O21 C37 C38 119.2(6) . . ?
O22 C37 C38 116.8(6) . . ?
O2 C1 O1 125.3(6) . . ?
O2 C1 C2 119.0(6) . . ?
O1 C1 C2 115.5(6) . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C7 C2 C3 120.6(6) . . ?
C7 C2 C1 119.6(6) . . ?
C3 C2 C1 119.7(6) . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 C26 121.1(6) . . ?
C23 C22 C26 118.7(7) . . ?
O4 C8 O3 126.1(6) . . ?
O4 C8 C4 117.9(6) . . ?
O3 C8 C4 116.0(6) . . ?
C39 C38 C43 122.6(7) . . ?
C39 C38 C37 118.9(7) . . ?
C43 C38 C37 118.4(6) . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 C8 121.5(6) . . ?
C5 C4 C8 118.8(6) . . ?
C38 C39 C40 118.5(6) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C52 C51 C50 120.0(6) . . ?
C52 C51 C54 119.9(7) . . ?
C50 C51 C54 120.1(6) . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 C53 120.8(6) . . ?
C48 C49 C53 119.3(6) . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C40 C41 C42 119.3(6) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
O14 C26 O13 124.9(6) . . ?
O14 C26 C22 117.1(6) . . ?
O13 C26 C22 117.7(6) . . ?
C68 C67 C66 117.7(6) . . ?
C68 C67 C70 120.7(6) . . ?
C66 C67 C70 121.6(7) . . ?
C6 C7 C2 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O29 C53 O30 123.2(6) . . ?
O29 C53 C49 119.0(6) . . ?
O30 C53 C49 117.8(6) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 N1 117.9(7) . . ?
C7 C6 N1 121.4(7) . . ?
O28 C54 O27 125.0(6) . . ?
O28 C54 C51 117.7(6) . . ?
O27 C54 C51 117.4(6) . . ?
C45 N5 C42 129.2(7) . . ?
C45 N5 H5A 115.4 . . ?
C42 N5 H5A 115.4 . . ?
C51 C52 C47 120.8(7) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C43 C42 N5 117.4(7) . . ?
C43 C42 C41 120.6(7) . . ?
N5 C42 C41 122.0(7) . . ?
C52 C47 N6 123.8(7) . . ?
C52 C47 C48 119.2(7) . . ?
N6 C47 C48 116.8(7) . . ?
C46 N6 C47 127.6(7) . . ?
C46 N6 H6A 116.2 . . ?
C47 N6 H6A 116.2 . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N9 C65 C66 124.4(8) . . ?
N9 C65 H65 117.8 . . ?
C66 C65 H65 117.8 . . ?
N7 C55 C56 122.4(8) . . ?
N7 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
N7 C59 C58 125.4(8) . . ?
N7 C59 H59 117.3 . . ?
C58 C59 H59 117.3 . . ?
C67 C66 C65 118.6(7) . . ?
C67 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
C41 C40 C39 120.6(6) . . ?
C41 C40 C44 119.6(6) . . ?
C39 C40 C44 119.8(6) . . ?
O24 C44 O23 127.3(6) . . ?
O24 C44 C40 117.3(6) . . ?
O23 C44 C40 115.4(6) . . ?
C9 N1 C6 127.2(7) . . ?
C9 N1 H1A 116.4 . . ?
C6 N1 H1A 116.4 . . ?
C71 C70 C74 114.5(7) . . ?
C71 C70 C67 123.8(6) . . ?
C74 C70 C67 121.3(7) . . ?
C42 C43 C38 118.3(7) . . ?
C42 C43 H43 120.9 . . ?
C38 C43 H43 120.9 . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C70 C71 C72 121.9(7) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
N9 C69 C68 123.9(8) . . ?
N9 C69 H69 118.0 . . ?
C68 C69 H69 118.0 . . ?
N10 C72 C71 123.3(7) . . ?
N10 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
N8 C63 C64 123.7(8) . . ?
N8 C63 H63 118.1 . . ?
C64 C63 H63 118.1 . . ?
O26 C46 N6 126.0(9) . . ?
O26 C46 C45 119.5(9) . . ?
N6 C46 C45 113.9(8) . . ?
C69 C68 C67 119.2(8) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
O5 C9 N1 126.7(8) . . ?
O5 C9 C10 117.0(8) . . ?
N1 C9 C10 116.3(8) . . ?
O25 C45 N5 126.4(8) . . ?
O25 C45 C46 120.6(8) . . ?
N5 C45 C46 112.7(8) . . ?
N10 C73 C74 124.4(8) . . ?
N10 C73 H73 117.8 . . ?
C74 C73 H73 117.8 . . ?
N8 C62 C61 122.5(8) . . ?
N8 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C73 C74 C70 119.9(8) . . ?
C73 C74 H74 120.0 . . ?
C70 C74 H74 120.0 . . ?

_refine_diff_density_max         3.383
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.138




####################################################################### 
# 
# 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_Cubpy
_database_code_depnum_ccdc_archive 'CCDC 2301653'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT780_Cubpy               
;
PROBLEM:  Coordinates do not Form a Properly Connected Set    Please Do ! 
RESPONSE: The free formate anion in the structure is disordered, 
which causes this alter.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H9 Cu N2 O2'
_chemical_formula_weight         264.74

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   9.570(2)
_cell_length_b                   13.1650(16)
_cell_length_c                   32.976(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4154.7(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    216(2)
_cell_measurement_reflns_used    3172
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      24.96

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   0.6550
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.086
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      216(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8085
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             956
_reflns_number_gt                817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+92.9394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         956
_refine_ls_number_parameters     83
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2374
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3750 0.76781(11) 0.3750 0.0590(7) Uani 1 2 d S T P . .
N1 N 0.5070(6) 0.7710(4) 0.41894(18) 0.0446(14) Uani 1 1 d . . . . .
C3 C 0.6991(6) 0.7552(4) 0.48288(19) 0.0351(14) Uani 1 1 d . . . . .
C2 C 0.5562(7) 0.7594(5) 0.4897(2) 0.0406(15) Uani 1 1 d . . . . .
H2 H 0.5213 0.7573 0.5163 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4655(7) 0.7667(5) 0.4575(2) 0.0442(16) Uani 1 1 d . . . . .
H1 H 0.3691 0.7687 0.4630 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7410(8) 0.7598(6) 0.4429(2) 0.0465(17) Uani 1 1 d . . . . .
H4 H 0.8365 0.7565 0.4364 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6441(9) 0.7693(6) 0.4126(2) 0.0520(18) Uani 1 1 d . . . . .
H5 H 0.6763 0.7748 0.3858 0.062 Uiso 1 1 calc R U . . .
O2 O 0.3604(12) 0.7771(11) 0.5687(3) 0.068(3) Uani 0.5 1 d . U P . .
C6 C 0.3750 0.8750 0.5744(3) 0.079(4) Uani 1 2 d S TU P . .
H6 H 0.4496 0.9227 0.5705 0.095 Uiso 0.5 1 d R U P . .
O1 O 0.2469(12) 0.8810(9) 0.5885(4) 0.067(3) Uani 0.5 1 d . U 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
Cu1 N1 1.923(6) 3 ?
Cu1 N1 1.923(6) . ?
Cu1 Cu1 2.822(3) 2_565 ?
N1 C1 1.333(9) . ?
N1 C5 1.329(10) . ?
C3 C4 1.380(9) . ?
C3 C2 1.387(10) . ?
C3 C3 1.498(12) 29_666 ?
C2 C1 1.375(9) . ?
C2 H2 0.9400 . ?
C1 H1 0.9400 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
O2 C6 1.310(14) . ?
O2 O1 1.86(2) . ?
C6 O2 1.310(14) 2_565 ?
C6 O1 1.314(13) . ?
C6 O1 1.314(13) 2_565 ?
C6 H6 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
N1 Cu1 N1 177.5(3) 3 . ?
N1 Cu1 Cu1 88.73(17) 3 2_565 ?
N1 Cu1 Cu1 88.73(17) . 2_565 ?
C1 N1 C5 116.3(6) . . ?
C1 N1 Cu1 121.5(5) . . ?
C5 N1 Cu1 122.0(5) . . ?
C4 C3 C2 116.1(6) . . ?
C4 C3 C3 122.4(7) . 29_666 ?
C2 C3 C3 121.6(7) . 29_666 ?
C1 C2 C3 120.0(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.8(7) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C6 O2 O1 44.8(6) . . ?
O2 C6 O2 163.6(14) 2_565 . ?
O2 C6 O1 95.2(8) 2_565 . ?
O2 C6 O1 90.6(7) . . ?
O2 C6 O1 90.6(7) 2_565 2_565 ?
O2 C6 O1 95.2(8) . 2_565 ?
O1 C6 O1 138.5(13) . 2_565 ?
O2 C6 H6 42.1 2_565 . ?
O2 C6 H6 134.7 . . ?
O1 C6 H6 134.7 . . ?
O1 C6 H6 52.7 2_565 . ?
C6 O1 O2 44.6(5) . . ?

_refine_diff_density_max         2.037
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_cu_sq
_database_code_depnum_ccdc_archive 'CCDC 2301654'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_cu_sq               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Cu1 Check
RESPONSE: The Ueq of the Cu center is somewhat low compared to the 
coordinated O atoms. 
;
_vrf_PLAT341_cu_sq               
;
PROBLEM:  Low Bond Precision on C-C Bonds ............... 0.016 Ang.
RESPONSE: The crystal diffraction is weak, so the quality of the crystal data 
is poor. In addition, the disordered solvent molecules also lead to 
the low bond precision.
;
_vrf_PLAT420_cu_sq               
;
PROBLEM: D-H Bond Without Acceptor O1W --H1WA . Please Check
RESPONSE: This alter shows no hydrogen bond acceptor for the coordinated 
water molecules in the present model. Actually, the acceptor can be from guest 
molecules that are squeezed and are not included in the model due to disorder. 
;

# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 Cu2 N2 O12'
_chemical_formula_weight         575.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   18.5090(9)
_cell_length_b                   18.5090(9)
_cell_length_c                   38.449(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11407.3(16)
_cell_formula_units_Z            9
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3303
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      53.56

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   0.5212
_exptl_transmission_factor_max   0.7506
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.710
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15990
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.156
_diffrn_reflns_theta_max         54.097
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2525
_reflns_number_gt                1001
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2525
_refine_ls_number_parameters     88
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1241
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2352
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38170(12) 0.19085(6) 0.19471(4) 0.1119(9) Uani 1 2 d S T P . .
O1 O 0.4425(4) 0.2958(4) 0.17057(19) 0.136(2) Uani 1 1 d . . . . .
O2 O 0.3605(5) 0.2551(5) 0.12202(17) 0.147(3) Uani 1 1 d . . . . .
C3 C 0.5546(5) 0.4454(5) 0.1397(4) 0.133(5) Uani 1 2 d S T P . .
H3 H 0.5663 0.4337 0.1624 0.159 Uiso 1 2 calc R U P . .
C2 C 0.4839(7) 0.3919(7) 0.1229(3) 0.128(3) Uani 1 1 d . . . . .
C6 C 0.5135(3) 0.4865(3) 0.0157(2) 0.239(6) Uani 1 2 d DS TU P . .
C1 C 0.4249(8) 0.3080(8) 0.1389(4) 0.139(4) Uani 1 1 d . . . . .
O3 O 0.5510(3) 0.4490(3) 0.0125(4) 0.272(6) Uani 1 2 d DS TU P . .
C4 C 0.4636(8) 0.4119(8) 0.0897(3) 0.168(5) Uani 1 1 d . . . . .
H4 H 0.4124 0.3748 0.0785 0.201 Uiso 1 1 calc R U . . .
C5 C 0.5174(7) 0.4826(7) 0.0749(5) 0.198(6) Uani 1 2 d DS TU P . .
N1 N 0.4995(6) 0.5005(6) 0.0413(5) 0.222(5) Uani 1 2 d DS TU P . .
H1A H 0.4720 0.5280 0.0412 0.266 Uiso 1 2 calc R U P . .
O1W O 0.4605(9) 0.2303(4) 0.2380(3) 0.227(6) Uani 1 2 d S T P . .
H1WA H 0.4608 0.2723 0.2471 0.341 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.928(7) 23 ?
Cu1 O1 1.928(7) . ?
Cu1 O2 1.947(8) 25 ?
Cu1 O2 1.947(8) 11 ?
Cu1 O1W 2.089(9) . ?
Cu1 Cu1 2.656(3) 25 ?
O1 C1 1.309(12) . ?
O2 C1 1.278(11) . ?
O2 Cu1 1.947(8) 25 ?
C3 C2 1.346(12) 22_665 ?
C3 C2 1.346(12) . ?
C3 H3 0.9500 . ?
C2 C4 1.433(13) . ?
C2 C1 1.512(14) . ?
C6 N1 1.081(19) . ?
C6 O3 1.210(10) . ?
C6 C6 1.484(10) 19_665 ?
C4 C5 1.313(12) . ?
C4 H4 0.9500 . ?
C5 C4 1.313(13) 22_665 ?
C5 N1 1.414(9) . ?
N1 H1A 0.8800 . ?
O1W H1WA 0.8502 . ?

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 Cu1 O1 91.5(4) 23 . ?
O1 Cu1 O2 87.9(3) 23 25 ?
O1 Cu1 O2 168.9(3) . 25 ?
O1 Cu1 O2 168.9(3) 23 11 ?
O1 Cu1 O2 87.9(3) . 11 ?
O2 Cu1 O2 90.6(5) 25 11 ?
O1 Cu1 O1W 94.5(4) 23 . ?
O1 Cu1 O1W 94.5(4) . . ?
O2 Cu1 O1W 96.6(4) 25 . ?
O2 Cu1 O1W 96.6(4) 11 . ?
O1 Cu1 Cu1 84.5(2) 23 25 ?
O1 Cu1 Cu1 84.5(2) . 25 ?
O2 Cu1 Cu1 84.4(2) 25 25 ?
O2 Cu1 Cu1 84.4(2) 11 25 ?
O1W Cu1 Cu1 178.5(5) . 25 ?
C1 O1 Cu1 123.5(7) . . ?
C1 O2 Cu1 123.4(7) . 25 ?
C2 C3 C2 117.1(15) 22_665 . ?
C2 C3 H3 121.4 22_665 . ?
C2 C3 H3 121.4 . . ?
C3 C2 C4 121.5(11) . . ?
C3 C2 C1 119.8(10) . . ?
C4 C2 C1 118.6(11) . . ?
N1 C6 O3 120.3(13) . . ?
N1 C6 C6 119.9(16) . 19_665 ?
O3 C6 C6 119.7(13) . 19_665 ?
O2 C1 O1 123.8(12) . . ?
O2 C1 C2 120.0(12) . . ?
O1 C1 C2 116.2(10) . . ?
C5 C4 C2 118.5(13) . . ?
C5 C4 H4 120.7 . . ?
C2 C4 H4 120.7 . . ?
C4 C5 C4 122.7(17) 22_665 . ?
C4 C5 N1 118.6(9) 22_665 . ?
C4 C5 N1 118.6(9) . . ?
C6 N1 C5 132(2) . . ?
C6 N1 H1A 114.2 . . ?
C5 N1 H1A 114.2 . . ?
Cu1 O1W H1WA 109.3 . . ?

_refine_diff_density_max         1.466
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.073




####################################################################### 
# 
# 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_CuZn
_database_code_depnum_ccdc_archive 'CCDC 2301655'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_CuZn                
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check
         D-H Bond Without Acceptor  O1W      --H1WB     .     Please Check
         D-H Bond Without Acceptor  O2W      --H2WA      .     Please Check
         D-H Bond Without Acceptor  O2W      --H2WB      .     Please Check
RESPONSE: This alter shows no hydrogen bond acceptor for the coordinated 
water molecules in the present model. Actually, the acceptor can be from guest 
molecules that are squeezed and are not included in the model due to disorder.
;

_vrf_PLAT430_CuZn                
;
PROBLEM:   Short Inter D...A Contact O3 ..O13 . 2.84 Ang
           Short Inter D...A Contact O4 ..O8 . 2.80 Ang
           Short Inter D...A Contact O4 ..O14 . 2.82 Ang 
RESPONSE: The two O atoms are from carboxylate groups in ligands, which are 
deprotonated and do not exist hydrogen bonds.
;
_vrf_PLAT910_CuZn                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: The missing reflections were due to the beamstop and the 
weak reflection of intensity of the crystal.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H44 Cu0.90 N10 O32 Zn5.10'
_chemical_formula_weight         1975.76

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'
Zn Zn 0.2839 1.4301 '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'
Cu Cu 0.3201 1.2651 '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                   27.7020(18)
_cell_length_b                   19.0518(10)
_cell_length_c                   33.007(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.014(2)
_cell_angle_gamma                90
_cell_volume                     16033.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    215(2)
_cell_measurement_reflns_used    43503
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.818
_exptl_crystal_F_000             3972
_exptl_transmission_factor_min   0.5868
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.915
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      215(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148598
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             29212
_reflns_number_gt                22679
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+5.4233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29212
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79430(2) 0.23444(2) 0.47308(2) 0.02211(7) Uani 0.85 1 d . . P . .
Cu1 Cu 0.79430(2) 0.23444(2) 0.47308(2) 0.02211(7) Uani 0.15 1 d . . P . .
Zn2 Zn 0.69685(2) 0.30890(2) 0.46703(2) 0.02228(7) Uani 0.85 1 d . . P . .
Cu2 Cu 0.69685(2) 0.30890(2) 0.46703(2) 0.02228(7) Uani 0.15 1 d . . P . .
Zn3 Zn 0.29224(2) 0.50241(2) 0.30910(2) 0.02206(7) Uani 0.85 1 d . . P . .
Cu3 Cu 0.29224(2) 0.50241(2) 0.30910(2) 0.02206(7) Uani 0.15 1 d . . P . .
Zn4 Zn 0.19434(2) 0.50961(2) 0.22761(2) 0.02315(7) Uani 0.85 1 d . . P . .
Cu4 Cu 0.19434(2) 0.50961(2) 0.22761(2) 0.02315(7) Uani 0.15 1 d . . P . .
Zn5 Zn 0.20165(2) 0.31537(2) 0.00127(2) 0.02175(7) Uani 0.85 1 d . . P . .
Cu5 Cu 0.20165(2) 0.31537(2) 0.00127(2) 0.02175(7) Uani 0.15 1 d . . P . .
Zn6 Zn 0.30064(2) 0.24116(2) 0.01104(2) 0.02361(7) Uani 0.85 1 d . . P . .
Cu6 Cu 0.30064(2) 0.24116(2) 0.01104(2) 0.02361(7) Uani 0.15 1 d . . P . .
O1 O 0.81377(8) 0.25271(11) 0.53741(6) 0.0461(5) Uani 1 1 d . . . . .
O1W O 0.12568(8) 0.52456(12) 0.17866(6) 0.0536(6) Uani 1 1 d . . . . .
H1WA H 0.1206 0.5682 0.1734 0.080 Uiso 1 1 d R U . . .
H1WB H 0.1016 0.5089 0.1861 0.080 Uiso 1 1 d R U . . .
O2 O 0.74478(8) 0.31601(11) 0.53332(6) 0.0452(5) Uani 1 1 d . . . . .
O2W O 0.37195(9) 0.20649(13) 0.02122(9) 0.0660(7) Uani 1 1 d . . . . .
H2WA H 0.3755 0.1647 0.0310 0.099 Uiso 1 1 d R U . . .
H2WB H 0.3944 0.2322 0.0405 0.099 Uiso 1 1 d R U . . .
O3 O 0.81679(8) 0.42184(11) 0.72950(6) 0.0451(5) Uani 1 1 d . . . . .
O4 O 0.74603(8) 0.43006(11) 0.66713(6) 0.0463(5) Uani 1 1 d . . . . .
O5 O 0.96460(15) 0.3108(3) 0.75925(11) 0.188(3) Uani 1 1 d . U . . .
O6 O 1.03382(13) 0.1990(2) 0.72071(10) 0.1448(19) Uani 1 1 d . . . . .
O7 O 1.17949(8) 0.07061(10) 0.76203(6) 0.0410(5) Uani 1 1 d . . . . .
O8 O 1.25228(8) 0.07605(10) 0.82357(6) 0.0439(5) Uani 1 1 d . . . . .
O9 O 1.18732(8) 0.29171(11) 0.93798(6) 0.0448(5) Uani 1 1 d . . . . .
O10 O 1.25652(8) 0.22331(10) 0.94628(6) 0.0377(5) Uani 1 1 d . . . . .
O11 O 0.75817(7) 0.22382(10) 0.40783(6) 0.0398(5) Uani 1 1 d . . . . .
O12 O 0.68466(8) 0.27593(11) 0.40412(6) 0.0425(5) Uani 1 1 d . . . . .
O13 O 0.75921(8) 0.08433(10) 0.28404(6) 0.0418(5) Uani 1 1 d . . . . .
O14 O 0.68871(8) 0.08428(11) 0.22100(6) 0.0484(6) Uani 1 1 d . . . . .
O15 O 0.53033(14) 0.2869(3) 0.29240(12) 0.207(3) Uani 1 1 d . U . . .
O16 O 0.46442(14) 0.2657(3) 0.18294(11) 0.176(2) Uani 1 1 d . U . . .
O17 O 0.31122(8) 0.27859(11) 0.07202(6) 0.0414(5) Uani 1 1 d . . . . .
O18 O 0.23591(8) 0.32704(11) 0.06767(6) 0.0435(5) Uani 1 1 d . . . . .
O19 O 0.29952(8) 0.43964(12) 0.26125(6) 0.0538(6) Uani 1 1 d . . . . .
O20 O 0.22747(8) 0.43943(10) 0.19961(6) 0.0408(5) Uani 1 1 d . . . . .
O21 O 0.26810(8) 0.15261(9) 0.02446(7) 0.0405(5) Uani 1 1 d . . . . .
O22 O 0.19375(8) 0.21035(10) 0.01118(8) 0.0503(6) Uani 1 1 d . . . . .
O23 O 0.26783(7) -0.10368(9) 0.04105(7) 0.0438(5) Uani 1 1 d . . . . .
O24 O 0.19441(8) -0.15934(9) 0.03382(7) 0.0454(5) Uani 1 1 d . . . . .
O25 O 0.03323(14) -0.0702(2) -0.0077(2) 0.197(2) Uani 1 1 d . U . . .
O26 O 0.31363(8) 0.34185(9) -0.00429(7) 0.0419(5) Uani 1 1 d . . . . .
O27 O 0.24384(8) 0.39915(9) -0.00287(7) 0.0415(5) Uani 1 1 d . . . . .
O28 O 0.32158(8) 0.71175(9) 0.02021(7) 0.0448(5) Uani 1 1 d . . . . .
O29 O 0.25192(8) 0.65325(9) 0.02004(7) 0.0421(5) Uani 1 1 d . . . . .
O30 O 0.45905(13) 0.42860(16) -0.01382(18) 0.161(2) Uani 1 1 d . U . . .
C1 C 1.21203(12) 0.24767(14) 0.92426(9) 0.0355(7) Uani 1 1 d . . . . .
C2 C 1.18553(12) 0.22415(16) 0.87758(9) 0.0410(7) Uani 1 1 d . . . . .
C3 C 1.20912(12) 0.17513(14) 0.86046(9) 0.0367(7) Uani 1 1 d . . . . .
H3 H 1.2430 0.1586 0.8775 0.044 Uiso 1 1 calc R U . . .
C4 C 1.18218(11) 0.15027(15) 0.81756(9) 0.0395(7) Uani 1 1 d . . . . .
C5 C 1.13280(13) 0.17489(19) 0.79193(10) 0.0604(11) Uani 1 1 d . . . . .
H5 H 1.1153 0.1590 0.7629 0.072 Uiso 1 1 calc R U . . .
C6 C 1.10900(14) 0.2243(2) 0.81015(11) 0.0690(12) Uani 1 1 d . . . . .
C7 C 1.13565(14) 0.2489(2) 0.85204(11) 0.0652(11) Uani 1 1 d . . . . .
H7 H 1.1200 0.2830 0.8636 0.078 Uiso 1 1 calc R U . . .
C8 C 1.20686(11) 0.09420(14) 0.79977(9) 0.0347(6) Uani 1 1 d . . . . .
C9 C 1.02427(17) 0.2372(3) 0.74484(13) 0.0898(16) Uani 1 1 d . . . . .
C10 C 0.97391(18) 0.2739(3) 0.73329(13) 0.0987(19) Uani 1 1 d . . . . .
C11 C 0.88992(13) 0.2907(2) 0.67049(10) 0.0595(10) Uani 1 1 d . . . . .
C12 C 0.86455(13) 0.27686(19) 0.62608(10) 0.0541(9) Uani 1 1 d . . . . .
H12 H 0.8811 0.2490 0.6118 0.065 Uiso 1 1 calc R U . . .
C13 C 0.81464(11) 0.30368(16) 0.60219(9) 0.0406(7) Uani 1 1 d . . . . .
C14 C 0.79035(11) 0.34482(15) 0.62314(9) 0.0391(7) Uani 1 1 d . . . . .
H14 H 0.7565 0.3625 0.6073 0.047 Uiso 1 1 calc R U . . .
C15 C 0.81581(11) 0.36002(16) 0.66755(9) 0.0394(7) Uani 1 1 d . . . . .
C16 C 0.86528(13) 0.33317(18) 0.69121(10) 0.0540(9) Uani 1 1 d . . . . .
H16 H 0.8824 0.3435 0.7213 0.065 Uiso 1 1 calc R U . . .
C17 C 0.79106(11) 0.40753(15) 0.69003(9) 0.0352(6) Uani 1 1 d . . . . .
C18 C 0.78895(11) 0.28984(15) 0.55366(8) 0.0350(6) Uani 1 1 d . . . . .
C19 C 0.71155(11) 0.24286(14) 0.38772(9) 0.0327(6) Uani 1 1 d . . . . .
C20 C 0.68582(11) 0.22168(16) 0.34017(9) 0.0387(7) Uani 1 1 d . . . . .
C21 C 0.71223(11) 0.17806(14) 0.32180(8) 0.0349(6) Uani 1 1 d . . . . .
H21 H 0.7468 0.1639 0.3387 0.042 Uiso 1 1 calc R U . . .
C22 C 0.68772(12) 0.15555(16) 0.27874(9) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.63724(13) 0.17832(19) 0.25356(10) 0.0571(10) Uani 1 1 d . . . . .
H23 H 0.6208 0.1641 0.2240 0.069 Uiso 1 1 calc R U . . .
C24 C 0.61108(13) 0.2217(2) 0.27159(10) 0.0627(11) Uani 1 1 d . . . . .
C25 C 0.63518(13) 0.24349(19) 0.31544(10) 0.0554(10) Uani 1 1 d . . . . .
H25 H 0.6172 0.2725 0.3279 0.067 Uiso 1 1 calc R U . . .
C26 C 0.71410(11) 0.10406(15) 0.25984(9) 0.0356(6) Uani 1 1 d . . . . .
C026 C 0.35371(13) 0.3593(2) 0.22468(10) 0.0708(13) Uani 1 1 d . . . . .
H026 H 0.3695 0.3703 0.2548 0.085 Uiso 1 1 calc R U . . .
C27 C 0.52351(17) 0.2695(3) 0.25655(13) 0.0981(19) Uani 1 1 d . . . . .
C28 C 0.47071(16) 0.2808(3) 0.21916(14) 0.0990(19) Uani 1 1 d . . . . .
C29 C 0.38174(14) 0.3233(2) 0.20510(11) 0.0801(15) Uani 1 1 d . . . . .
C30 C 0.35845(13) 0.3056(2) 0.16023(10) 0.0628(11) Uani 1 1 d . . . . .
H30 H 0.3774 0.2806 0.1467 0.075 Uiso 1 1 calc R U . . .
C31 C 0.30745(11) 0.32575(15) 0.13644(9) 0.0379(7) Uani 1 1 d . . . . .
C32 C 0.27957(11) 0.36148(14) 0.15653(9) 0.0349(6) Uani 1 1 d . . . . .
H32 H 0.2445 0.3739 0.1401 0.042 Uiso 1 1 calc R U . . .
C33 C 0.30279(12) 0.37928(16) 0.20065(9) 0.0415(7) Uani 1 1 d . . . . .
C34 C 0.28280(11) 0.30857(14) 0.08834(9) 0.0342(6) Uani 1 1 d . . . . .
C35 C 0.27416(12) 0.42217(15) 0.22224(9) 0.0382(7) Uani 1 1 d . . . . .
C36 C 0.22129(12) 0.15639(13) 0.02000(9) 0.0374(7) Uani 1 1 d . . . . .
C37 C 0.19422(12) 0.08954(14) 0.02435(11) 0.0429(7) Uani 1 1 d . . . . .
C38 C 0.21990(11) 0.02547(13) 0.03070(9) 0.0347(6) Uani 1 1 d . . . . .
H38 H 0.2553 0.0239 0.0344 0.042 Uiso 1 1 calc R U . . .
C39 C 0.19390(11) -0.03608(14) 0.03157(10) 0.0395(7) Uani 1 1 d . . . . .
C40 C 0.14241(13) -0.03415(15) 0.02740(14) 0.0628(11) Uani 1 1 d . . . . .
H40 H 0.1246 -0.0759 0.0279 0.075 Uiso 1 1 calc R U . . .
C41 C 0.11691(14) 0.03106(17) 0.02244(17) 0.0782(14) Uani 1 1 d . . . . .
C42 C 0.14230(13) 0.09200(16) 0.02026(15) 0.0678(12) Uani 1 1 d . . . . .
H42 H 0.1247 0.1352 0.0160 0.081 Uiso 1 1 calc R U . . .
C43 C 0.22072(11) -0.10519(13) 0.03606(9) 0.0348(6) Uani 1 1 d . . . . .
C44 C 0.02649(16) -0.0111(2) 0.0021(2) 0.113(2) Uani 1 1 d . U . . .
C45 C 0.28893(11) 0.39694(13) -0.00306(9) 0.0344(6) Uani 1 1 d . . . . .
C46 C 0.31663(11) 0.46556(13) -0.00051(10) 0.0362(7) Uani 1 1 d . . . . .
C47 C 0.29287(11) 0.52696(13) 0.00446(10) 0.0357(7) Uani 1 1 d . . . . .
H47 H 0.2588 0.5258 0.0041 0.043 Uiso 1 1 calc R U . . .
C48 C 0.31937(11) 0.59022(13) 0.01002(10) 0.0374(7) Uani 1 1 d . . . . .
C49 C 0.36853(12) 0.59174(15) 0.00904(12) 0.0531(9) Uani 1 1 d . . . . .
H49 H 0.3861 0.6348 0.0119 0.064 Uiso 1 1 calc R U . . .
C50 C 0.39264(13) 0.52979(15) 0.00382(14) 0.0560(10) Uani 1 1 d . . . . .
C51 C 0.36654(12) 0.46689(14) -0.00084(12) 0.0500(9) Uani 1 1 d . . . . .
H51 H 0.3825 0.4250 -0.0042 0.060 Uiso 1 1 calc R U . . .
C52 C 0.29526(11) 0.65717(13) 0.01693(9) 0.0338(6) Uani 1 1 d . . . . .
C53 C 0.47360(16) 0.48732(17) -0.00268(17) 0.0779(14) Uani 1 1 d . . . . .
C54 C 0.58584(14) 0.3201(2) 0.45656(17) 0.0884(16) Uani 1 1 d . . . . .
H54 H 0.5927 0.2770 0.4716 0.106 Uiso 1 1 calc R U . . .
C55 C 0.53516(14) 0.3450(2) 0.44031(18) 0.0957(18) Uani 1 1 d . . . . .
H55 H 0.5086 0.3189 0.4444 0.115 Uiso 1 1 calc R U . . .
C56 C 0.52337(11) 0.40656(14) 0.41859(9) 0.0373(7) Uani 1 1 d . . . . .
C57 C 0.56442(14) 0.44402(19) 0.41950(16) 0.0855(15) Uani 1 1 d . . . . .
H57 H 0.5594 0.4906 0.4093 0.103 Uiso 1 1 calc R U . . .
C58 C 0.61362(13) 0.41579(18) 0.43505(15) 0.0785(14) Uani 1 1 d . . . . .
H58 H 0.6410 0.4430 0.4333 0.094 Uiso 1 1 calc R U . . .
C59 C 0.46813(11) 0.43307(14) 0.39810(9) 0.0371(7) Uani 1 1 d . . . . .
C60 C 0.42618(13) 0.39230(19) 0.39415(13) 0.0715(12) Uani 1 1 d . . . . .
H60 H 0.4315 0.3472 0.4066 0.086 Uiso 1 1 calc R U . . .
C61 C 0.37615(12) 0.41691(18) 0.37200(12) 0.0615(10) Uani 1 1 d . . . . .
H61 H 0.3480 0.3876 0.3700 0.074 Uiso 1 1 calc R U . . .
C62 C 0.40564(13) 0.52001(17) 0.36013(13) 0.0638(11) Uani 1 1 d . . . . .
H62 H 0.3991 0.5660 0.3489 0.077 Uiso 1 1 calc R U . . .
C63 C 0.45688(13) 0.50039(17) 0.38242(14) 0.0702(12) Uani 1 1 d . . . . .
H63 H 0.4841 0.5328 0.3869 0.084 Uiso 1 1 calc R U . . .
C64 C 0.11474(13) 0.3326(2) 0.02894(11) 0.0641(11) Uani 1 1 d . . . . .
H64 H 0.1423 0.3315 0.0569 0.077 Uiso 1 1 calc R U . . .
C65 C 0.06379(13) 0.3294(2) 0.02653(11) 0.0688(12) Uani 1 1 d . . . . .
H65 H 0.0573 0.3262 0.0524 0.083 Uiso 1 1 calc R U . . .
C66 C 0.02324(11) 0.33081(16) -0.01334(9) 0.0387(7) Uani 1 1 d . . . . .
C67 C 0.03552(13) 0.3401(2) -0.04895(11) 0.0677(11) Uani 1 1 d . . . . .
H67 H 0.0086 0.3451 -0.0770 0.081 Uiso 1 1 calc R U . . .
C68 C 0.08707(13) 0.3421(2) -0.04433(11) 0.0608(10) Uani 1 1 d . . . . .
H68 H 0.0943 0.3472 -0.0697 0.073 Uiso 1 1 calc R U . . .
C69 C -0.03192(11) 0.32201(16) -0.01685(10) 0.0422(7) Uani 1 1 d . . . . .
C70 C -0.04404(15) 0.3208(3) 0.01917(13) 0.1093(16) Uani 1 1 d . U . . .
H70 H -0.0178 0.3285 0.0473 0.131 Uiso 1 1 calc R U . . .
C71 C -0.09484(14) 0.3082(3) 0.01445(12) 0.0985(12) Uani 1 1 d . U . . .
H71 H -0.1017 0.3067 0.0402 0.118 Uiso 1 1 calc R U . . .
C72 C -0.12316(13) 0.3088(2) -0.05697(11) 0.0656(10) Uani 1 1 d . U . . .
H72 H -0.1511 0.3075 -0.0847 0.079 Uiso 1 1 calc R U . . .
C73 C -0.07356(14) 0.3218(3) -0.05580(12) 0.0790(14) Uani 1 1 d . . . . .
H73 H -0.0688 0.3305 -0.0820 0.095 Uiso 1 1 calc R U . . .
N1 N 0.94035(12) 0.2626(2) 0.69249(9) 0.0872(13) Uani 1 1 d . . . . .
H1A H 0.9509 0.2339 0.6772 0.105 Uiso 1 1 calc R U . . .
N2 N 1.05852(13) 0.2509(2) 0.78706(10) 0.1051(16) Uani 1 1 d . U . . .
H2A H 1.0473 0.2804 0.8016 0.126 Uiso 1 1 calc R U . . .
N3 N 0.55918(12) 0.2420(2) 0.24487(9) 0.0872(13) Uani 1 1 d . . . . .
H3A H 0.5498 0.2351 0.2168 0.105 Uiso 1 1 calc R U . . .
N4 N 0.43486(13) 0.3058(3) 0.23128(10) 0.1199(18) Uani 1 1 d . U . . .
H4A H 0.4447 0.3128 0.2594 0.144 Uiso 1 1 calc R U . . .
N5 N 0.06332(13) 0.03685(15) 0.01713(18) 0.1190(19) Uani 1 1 d . . . . .
H5A H 0.0540 0.0767 0.0247 0.143 Uiso 1 1 calc R U . . .
N6 N 0.44384(12) 0.53530(14) 0.00500(14) 0.0847(12) Uani 1 1 d . . . . .
H6A H 0.4580 0.5766 0.0118 0.102 Uiso 1 1 calc R U . . .
N7 N 0.62484(8) 0.35307(11) 0.45232(7) 0.0289(5) Uani 1 1 d . . . . .
N8 N 0.36543(8) 0.47946(11) 0.35341(7) 0.0284(5) Uani 1 1 d . . . . .
N9 N 0.12679(8) 0.33711(11) -0.00590(7) 0.0299(5) Uani 1 1 d . . . . .
N10 N -0.13387(8) 0.29832(12) -0.02278(7) 0.0316(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.9991(18) . ?
Zn1 O1 2.0062(18) . ?
Zn1 N10 2.038(2) 4_666 ?
Zn1 O24 2.0740(18) 2_655 ?
Zn1 O29 2.0763(19) 2_645 ?
Zn1 Zn2 2.9863(4) . ?
Zn2 O23 2.0018(19) 2_655 ?
Zn2 O28 2.0080(19) 2_645 ?
Zn2 N7 2.041(2) . ?
Zn2 O12 2.0668(18) . ?
Zn2 O2 2.0729(18) . ?
Zn3 O4 2.0112(19) 3_666 ?
Zn3 O8 2.0252(19) 4_465 ?
Zn3 O14 2.0269(19) 2_655 ?
Zn3 N8 2.030(2) . ?
Zn3 O19 2.0529(19) . ?
Zn3 Zn4 2.9840(4) . ?
Zn4 O1W 1.9765(19) . ?
Zn4 O3 2.0360(18) 3_666 ?
Zn4 O20 2.0367(19) . ?
Zn4 O7 2.0400(18) 4_465 ?
Zn4 O13 2.0534(19) 2_655 ?
Zn5 O27 2.0143(18) . ?
Zn5 O9 2.0191(19) 1_454 ?
Zn5 O18 2.0315(18) . ?
Zn5 N9 2.036(2) . ?
Zn5 O22 2.0529(19) . ?
Zn5 Zn6 2.9888(4) . ?
Zn6 O2W 1.983(2) . ?
Zn6 O10 2.0335(18) 1_454 ?
Zn6 O21 2.0414(18) . ?
Zn6 O17 2.0457(18) . ?
Zn6 O26 2.0512(18) . ?
O1 C18 1.245(3) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2 C18 1.247(3) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?
O3 C17 1.246(3) . ?
O3 Cu4 2.0360(18) 3_666 ?
O3 Zn4 2.0360(18) 3_666 ?
O4 C17 1.255(3) . ?
O4 Cu3 2.0114(19) 3_666 ?
O4 Zn3 2.0114(19) 3_666 ?
O5 C10 1.211(4) . ?
O6 C9 1.182(4) . ?
O7 C8 1.261(3) . ?
O7 Cu4 2.0399(18) 4_666 ?
O7 Zn4 2.0399(18) 4_666 ?
O8 C8 1.244(3) . ?
O8 Cu3 2.0251(18) 4_666 ?
O8 Zn3 2.0251(18) 4_666 ?
O9 C1 1.273(3) . ?
O9 Cu5 2.0190(19) 1_656 ?
O9 Zn5 2.0190(19) 1_656 ?
O10 C1 1.250(3) . ?
O10 Cu6 2.0335(18) 1_656 ?
O10 Zn6 2.0335(18) 1_656 ?
O11 C19 1.253(3) . ?
O12 C19 1.249(3) . ?
O13 C26 1.249(3) . ?
O13 Cu4 2.0535(19) 2_645 ?
O13 Zn4 2.0535(19) 2_645 ?
O14 C26 1.255(3) . ?
O14 Cu3 2.0270(19) 2_645 ?
O14 Zn3 2.0270(19) 2_645 ?
O15 C27 1.171(5) . ?
O16 C28 1.175(5) . ?
O17 C34 1.252(3) . ?
O18 C34 1.258(3) . ?
O19 C35 1.247(3) . ?
O20 C35 1.258(3) . ?
O21 C36 1.249(3) . ?
O22 C36 1.245(3) . ?
O23 C43 1.250(3) . ?
O23 Cu2 2.0017(19) 2_645 ?
O23 Zn2 2.0017(19) 2_645 ?
O24 C43 1.248(3) . ?
O24 Cu1 2.0740(18) 2_645 ?
O24 Zn1 2.0740(18) 2_645 ?
O25 C44 1.206(5) . ?
O26 C45 1.262(3) . ?
O27 C45 1.252(3) . ?
O28 C52 1.250(3) . ?
O28 Cu2 2.0079(18) 2_655 ?
O28 Zn2 2.0079(18) 2_655 ?
O29 C52 1.247(3) . ?
O29 Cu1 2.0761(18) 2_655 ?
O29 Zn1 2.0761(18) 2_655 ?
O30 C53 1.197(4) . ?
C1 C2 1.493(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(4) . ?
C4 C8 1.506(4) . ?
C5 C6 1.412(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.371(4) . ?
C6 N2 1.400(4) . ?
C7 H7 0.9400 . ?
C9 N2 1.370(4) . ?
C9 C10 1.471(6) . ?
C10 N1 1.321(4) . ?
C11 C12 1.381(4) . ?
C11 C16 1.398(4) . ?
C11 N1 1.404(4) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.382(4) . ?
C13 C18 1.500(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.383(4) . ?
C15 C17 1.496(4) . ?
C16 H16 0.9400 . ?
C19 C20 1.503(4) . ?
C20 C25 1.383(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.388(4) . ?
C22 C26 1.497(4) . ?
C23 C24 1.378(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.399(4) . ?
C24 N3 1.415(4) . ?
C25 H25 0.9400 . ?
C026 C29 1.372(4) . ?
C026 C33 1.375(4) . ?
C026 H026 0.9400 . ?
C27 N3 1.303(5) . ?
C27 C28 1.516(5) . ?
C28 N4 1.297(5) . ?
C29 C30 1.406(4) . ?
C29 N4 1.425(4) . ?
C30 C31 1.375(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.378(4) . ?
C31 C34 1.499(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9400 . ?
C33 C35 1.499(4) . ?
C36 C37 1.513(4) . ?
C37 C38 1.387(4) . ?
C37 C42 1.392(4) . ?
C38 C39 1.382(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.379(4) . ?
C39 C43 1.491(4) . ?
C40 C41 1.407(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.374(4) . ?
C41 N5 1.430(4) . ?
C42 H42 0.9400 . ?
C44 N5 1.314(5) . ?
C44 C44 1.482(8) 3 ?
C45 C46 1.502(3) . ?
C46 C47 1.383(4) . ?
C46 C51 1.387(4) . ?
C47 C48 1.386(4) . ?
C47 H47 0.9400 . ?
C48 C49 1.375(4) . ?
C48 C52 1.498(4) . ?
C49 C50 1.400(4) . ?
C49 H49 0.9400 . ?
C50 C51 1.377(4) . ?
C50 N6 1.407(4) . ?
C51 H51 0.9400 . ?
C53 N6 1.320(4) . ?
C53 C53 1.484(7) 3_665 ?
C54 N7 1.303(4) . ?
C54 C55 1.377(5) . ?
C54 H54 0.9400 . ?
C55 C56 1.346(4) . ?
C55 H55 0.9400 . ?
C56 C57 1.333(4) . ?
C56 C59 1.498(4) . ?
C57 C58 1.365(4) . ?
C57 H57 0.9400 . ?
C58 N7 1.308(4) . ?
C58 H58 0.9400 . ?
C59 C60 1.361(4) . ?
C59 C63 1.372(4) . ?
C60 C61 1.372(4) . ?
C60 H60 0.9400 . ?
C61 N8 1.320(4) . ?
C61 H61 0.9400 . ?
C62 N8 1.302(4) . ?
C62 C63 1.371(4) . ?
C62 H62 0.9400 . ?
C63 H63 0.9400 . ?
C64 N9 1.319(4) . ?
C64 C65 1.384(4) . ?
C64 H64 0.9400 . ?
C65 C66 1.356(4) . ?
C65 H65 0.9400 . ?
C66 C67 1.357(4) . ?
C66 C69 1.496(4) . ?
C67 C68 1.376(4) . ?
C67 H67 0.9400 . ?
C68 N9 1.318(4) . ?
C68 H68 0.9400 . ?
C69 C73 1.351(4) . ?
C69 C70 1.356(5) . ?
C70 C71 1.375(5) . ?
C70 H70 0.9400 . ?
C71 N10 1.295(4) . ?
C71 H71 0.9400 . ?
C72 N10 1.290(4) . ?
C72 C73 1.382(4) . ?
C72 H72 0.9400 . ?
C73 H73 0.9400 . ?
N1 H1A 0.8700 . ?
N2 H2A 0.8700 . ?
N3 H3A 0.8700 . ?
N4 H4A 0.8700 . ?
N5 H5A 0.8700 . ?
N6 H6A 0.8700 . ?
N10 Cu1 2.038(2) 4_465 ?
N10 Zn1 2.038(2) 4_465 ?

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
O11 Zn1 O1 166.43(8) . . ?
O11 Zn1 N10 96.06(8) . 4_666 ?
O1 Zn1 N10 97.51(8) . 4_666 ?
O11 Zn1 O24 90.80(9) . 2_655 ?
O1 Zn1 O24 87.55(9) . 2_655 ?
N10 Zn1 O24 96.95(8) 4_666 2_655 ?
O11 Zn1 O29 88.40(9) . 2_645 ?
O1 Zn1 O29 86.31(9) . 2_645 ?
N10 Zn1 O29 113.09(8) 4_666 2_645 ?
O24 Zn1 O29 149.87(8) 2_655 2_645 ?
O11 Zn1 Zn2 85.26(6) . . ?
O1 Zn1 Zn2 81.39(6) . . ?
N10 Zn1 Zn2 169.46(6) 4_666 . ?
O24 Zn1 Zn2 72.56(6) 2_655 . ?
O29 Zn1 Zn2 77.36(5) 2_645 . ?
O23 Zn2 O28 166.54(8) 2_655 2_645 ?
O23 Zn2 N7 96.23(8) 2_655 . ?
O28 Zn2 N7 97.17(8) 2_645 . ?
O23 Zn2 O12 90.88(9) 2_655 . ?
O28 Zn2 O12 88.60(9) 2_645 . ?
N7 Zn2 O12 97.22(8) . . ?
O23 Zn2 O2 86.65(9) 2_655 . ?
O28 Zn2 O2 87.09(9) 2_645 . ?
N7 Zn2 O2 112.79(8) . . ?
O12 Zn2 O2 149.99(8) . . ?
O23 Zn2 Zn1 85.87(6) 2_655 . ?
O28 Zn2 Zn1 81.11(6) 2_645 . ?
N7 Zn2 Zn1 170.27(6) . . ?
O12 Zn2 Zn1 73.22(5) . . ?
O2 Zn2 Zn1 76.78(6) . . ?
O4 Zn3 O8 87.71(9) 3_666 4_465 ?
O4 Zn3 O14 88.68(9) 3_666 2_655 ?
O8 Zn3 O14 162.68(8) 4_465 2_655 ?
O4 Zn3 N8 112.77(8) 3_666 . ?
O8 Zn3 N8 98.92(8) 4_465 . ?
O14 Zn3 N8 98.09(8) 2_655 . ?
O4 Zn3 O19 153.91(8) 3_666 . ?
O8 Zn3 O19 88.77(9) 4_465 . ?
O14 Zn3 O19 87.05(10) 2_655 . ?
N8 Zn3 O19 93.32(8) . . ?
O4 Zn3 Zn4 83.70(6) 3_666 . ?
O8 Zn3 Zn4 81.87(5) 4_465 . ?
O14 Zn3 Zn4 80.90(6) 2_655 . ?
N8 Zn3 Zn4 163.51(6) . . ?
O19 Zn3 Zn4 70.21(6) . . ?
O1W Zn4 O3 96.73(9) . 3_666 ?
O1W Zn4 O20 100.60(8) . . ?
O3 Zn4 O20 162.60(8) 3_666 . ?
O1W Zn4 O7 102.95(9) . 4_465 ?
O3 Zn4 O7 88.57(9) 3_666 4_465 ?
O20 Zn4 O7 89.18(8) . 4_465 ?
O1W Zn4 O13 102.73(9) . 2_655 ?
O3 Zn4 O13 87.82(9) 3_666 2_655 ?
O20 Zn4 O13 86.76(9) . 2_655 ?
O7 Zn4 O13 154.32(8) 4_465 2_655 ?
O1W Zn4 Zn3 171.30(7) . . ?
O3 Zn4 Zn3 74.58(6) 3_666 . ?
O20 Zn4 Zn3 88.10(5) . . ?
O7 Zn4 Zn3 76.92(5) 4_465 . ?
O13 Zn4 Zn3 77.61(5) 2_655 . ?
O27 Zn5 O9 89.50(9) . 1_454 ?
O27 Zn5 O18 87.01(9) . . ?
O9 Zn5 O18 163.86(8) 1_454 . ?
O27 Zn5 N9 115.00(8) . . ?
O9 Zn5 N9 98.39(8) 1_454 . ?
O18 Zn5 N9 97.37(8) . . ?
O27 Zn5 O22 152.12(8) . . ?
O9 Zn5 O22 87.54(9) 1_454 . ?
O18 Zn5 O22 88.21(9) . . ?
N9 Zn5 O22 92.85(8) . . ?
O27 Zn5 Zn6 81.37(6) . . ?
O9 Zn5 Zn6 78.87(6) 1_454 . ?
O18 Zn5 Zn6 85.03(6) . . ?
N9 Zn5 Zn6 163.50(6) . . ?
O22 Zn5 Zn6 70.86(6) . . ?
O2W Zn6 O10 105.79(9) . 1_454 ?
O2W Zn6 O21 100.56(9) . . ?
O10 Zn6 O21 87.42(8) 1_454 . ?
O2W Zn6 O17 101.50(9) . . ?
O10 Zn6 O17 152.68(8) 1_454 . ?
O21 Zn6 O17 88.86(8) . . ?
O2W Zn6 O26 95.40(9) . . ?
O10 Zn6 O26 89.34(8) 1_454 . ?
O21 Zn6 O26 164.00(8) . . ?
O17 Zn6 O26 86.85(8) . . ?
O2W Zn6 Zn5 170.79(7) . . ?
O10 Zn6 Zn5 79.43(6) 1_454 . ?
O21 Zn6 Zn5 87.13(6) . . ?
O17 Zn6 Zn5 73.35(6) . . ?
O26 Zn6 Zn5 76.88(6) . . ?
C18 O1 Zn1 126.12(18) . . ?
Zn4 O1W H1WA 109.7 . . ?
Zn4 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 108.2 . . ?
C18 O2 Zn2 129.13(18) . . ?
Zn6 O2W H2WA 109.6 . . ?
Zn6 O2W H2WB 108.9 . . ?
H2WA O2W H2WB 108.2 . . ?
C17 O3 Cu4 133.38(19) . 3_666 ?
C17 O3 Zn4 133.38(19) . 3_666 ?
Cu4 O3 Zn4 0.0 3_666 3_666 ?
C17 O4 Cu3 122.35(18) . 3_666 ?
C17 O4 Zn3 122.35(18) . 3_666 ?
Cu3 O4 Zn3 0.0 3_666 3_666 ?
C8 O7 Cu4 130.00(18) . 4_666 ?
C8 O7 Zn4 130.00(18) . 4_666 ?
Cu4 O7 Zn4 0.0 4_666 4_666 ?
C8 O8 Cu3 124.57(18) . 4_666 ?
C8 O8 Zn3 124.57(18) . 4_666 ?
Cu3 O8 Zn3 0.0 4_666 4_666 ?
C1 O9 Cu5 126.86(18) . 1_656 ?
C1 O9 Zn5 126.86(18) . 1_656 ?
Cu5 O9 Zn5 0.0 1_656 1_656 ?
C1 O10 Cu6 126.86(18) . 1_656 ?
C1 O10 Zn6 126.86(18) . 1_656 ?
Cu6 O10 Zn6 0.0 1_656 1_656 ?
C19 O11 Zn1 121.31(17) . . ?
C19 O12 Zn2 134.25(18) . . ?
C26 O13 Cu4 129.22(17) . 2_645 ?
C26 O13 Zn4 129.22(17) . 2_645 ?
Cu4 O13 Zn4 0.0 2_645 2_645 ?
C26 O14 Cu3 125.62(19) . 2_645 ?
C26 O14 Zn3 125.62(19) . 2_645 ?
Cu3 O14 Zn3 0.0 2_645 2_645 ?
C34 O17 Zn6 135.25(18) . . ?
C34 O18 Zn5 120.15(18) . . ?
C35 O19 Zn3 139.9(2) . . ?
C35 O20 Zn4 116.29(17) . . ?
C36 O21 Zn6 116.95(17) . . ?
C36 O22 Zn5 138.5(2) . . ?
C43 O23 Cu2 120.18(17) . 2_645 ?
C43 O23 Zn2 120.18(17) . 2_645 ?
Cu2 O23 Zn2 0.0 2_645 2_645 ?
C43 O24 Cu1 134.68(19) . 2_645 ?
C43 O24 Zn1 134.68(19) . 2_645 ?
Cu1 O24 Zn1 0.0 2_645 2_645 ?
C45 O26 Zn6 128.33(18) . . ?
C45 O27 Zn5 125.45(17) . . ?
C52 O28 Cu2 126.69(19) . 2_655 ?
C52 O28 Zn2 126.69(19) . 2_655 ?
Cu2 O28 Zn2 0.0 2_655 2_655 ?
C52 O29 Cu1 128.27(17) . 2_655 ?
C52 O29 Zn1 128.27(17) . 2_655 ?
Cu1 O29 Zn1 0.0 2_655 2_655 ?
O10 C1 O9 125.7(2) . . ?
O10 C1 C2 117.6(2) . . ?
O9 C1 C2 116.7(2) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 119.7(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 C8 119.7(3) . . ?
C3 C4 C8 119.4(2) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 N2 117.0(3) . . ?
C7 C6 C5 120.1(3) . . ?
N2 C6 C5 122.9(3) . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O8 C8 O7 126.5(3) . . ?
O8 C8 C4 116.9(2) . . ?
O7 C8 C4 116.7(2) . . ?
O6 C9 N2 123.7(4) . . ?
O6 C9 C10 123.9(4) . . ?
N2 C9 C10 112.5(3) . . ?
O5 C10 N1 123.8(4) . . ?
O5 C10 C9 122.3(4) . . ?
N1 C10 C9 113.9(3) . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 N1 117.8(3) . . ?
C16 C11 N1 123.0(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C18 120.9(3) . . ?
C12 C13 C18 119.4(3) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C17 119.3(2) . . ?
C14 C15 C17 120.6(3) . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O3 C17 O4 125.6(3) . . ?
O3 C17 C15 117.7(3) . . ?
O4 C17 C15 116.6(2) . . ?
O1 C18 O2 125.9(2) . . ?
O1 C18 C13 116.7(2) . . ?
O2 C18 C13 117.4(2) . . ?
O12 C19 O11 125.6(2) . . ?
O12 C19 C20 117.9(2) . . ?
O11 C19 C20 116.4(2) . . ?
C25 C20 C21 120.4(3) . . ?
C25 C20 C19 119.6(3) . . ?
C21 C20 C19 119.9(2) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 C26 120.5(3) . . ?
C23 C22 C26 119.8(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 N3 118.2(3) . . ?
C25 C24 N3 121.4(3) . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
O13 C26 O14 125.7(3) . . ?
O13 C26 C22 117.4(2) . . ?
O14 C26 C22 116.9(3) . . ?
C29 C026 C33 120.6(3) . . ?
C29 C026 H026 119.7 . . ?
C33 C026 H026 119.7 . . ?
O15 C27 N3 124.9(4) . . ?
O15 C27 C28 120.3(4) . . ?
N3 C27 C28 114.7(3) . . ?
O16 C28 N4 125.2(4) . . ?
O16 C28 C27 120.4(4) . . ?
N4 C28 C27 114.4(4) . . ?
C026 C29 C30 120.3(3) . . ?
C026 C29 N4 118.2(3) . . ?
C30 C29 N4 121.5(3) . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 C34 119.0(3) . . ?
C32 C31 C34 120.6(3) . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C026 C33 C32 119.3(3) . . ?
C026 C33 C35 119.4(3) . . ?
C32 C33 C35 121.3(3) . . ?
O17 C34 O18 125.7(2) . . ?
O17 C34 C31 116.9(2) . . ?
O18 C34 C31 117.4(2) . . ?
O19 C35 O20 125.2(3) . . ?
O19 C35 C33 116.6(3) . . ?
O20 C35 C33 118.2(2) . . ?
O22 C36 O21 126.0(3) . . ?
O22 C36 C37 115.9(3) . . ?
O21 C36 C37 118.1(2) . . ?
C38 C37 C42 119.6(3) . . ?
C38 C37 C36 120.7(3) . . ?
C42 C37 C36 119.6(3) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 C43 119.3(3) . . ?
C38 C39 C43 120.5(3) . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 N5 117.2(3) . . ?
C40 C41 N5 122.2(3) . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
O24 C43 O23 125.6(2) . . ?
O24 C43 C39 117.8(3) . . ?
O23 C43 C39 116.5(2) . . ?
O25 C44 N5 124.9(4) . . ?
O25 C44 C44 119.6(5) . 3 ?
N5 C44 C44 115.5(5) . 3 ?
O27 C45 O26 125.6(2) . . ?
O27 C45 C46 117.3(2) . . ?
O26 C45 C46 117.0(2) . . ?
C47 C46 C51 120.5(2) . . ?
C47 C46 C45 119.1(3) . . ?
C51 C46 C45 120.3(2) . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 C52 119.4(2) . . ?
C47 C48 C52 121.1(2) . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 N6 123.2(3) . . ?
C49 C50 N6 117.3(3) . . ?
C50 C51 C46 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C46 C51 H51 120.1 . . ?
O29 C52 O28 126.2(3) . . ?
O29 C52 C48 117.6(2) . . ?
O28 C52 C48 116.2(2) . . ?
O30 C53 N6 123.1(4) . . ?
O30 C53 C53 122.6(4) . 3_665 ?
N6 C53 C53 114.3(4) . 3_665 ?
N7 C54 C55 123.7(3) . . ?
N7 C54 H54 118.2 . . ?
C55 C54 H54 118.2 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 115.3(3) . . ?
C57 C56 C59 122.8(3) . . ?
C55 C56 C59 121.8(3) . . ?
C56 C57 C58 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
N7 C58 C57 123.8(3) . . ?
N7 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C60 C59 C63 116.0(3) . . ?
C60 C59 C56 122.3(3) . . ?
C63 C59 C56 121.8(3) . . ?
C59 C60 C61 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
N8 C61 C60 123.6(3) . . ?
N8 C61 H61 118.2 . . ?
C60 C61 H61 118.2 . . ?
N8 C62 C63 124.6(3) . . ?
N8 C62 H62 117.7 . . ?
C63 C62 H62 117.7 . . ?
C62 C63 C59 119.5(3) . . ?
C62 C63 H63 120.3 . . ?
C59 C63 H63 120.3 . . ?
N9 C64 C65 123.6(3) . . ?
N9 C64 H64 118.2 . . ?
C65 C64 H64 118.2 . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 116.8(3) . . ?
C65 C66 C69 120.4(3) . . ?
C67 C66 C69 122.8(3) . . ?
C66 C67 C68 120.6(3) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
N9 C68 C67 123.0(3) . . ?
N9 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C73 C69 C70 115.0(3) . . ?
C73 C69 C66 122.7(3) . . ?
C70 C69 C66 122.0(3) . . ?
C69 C70 C71 119.8(4) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
N10 C71 C70 124.8(4) . . ?
N10 C71 H71 117.6 . . ?
C70 C71 H71 117.6 . . ?
N10 C72 C73 124.7(3) . . ?
N10 C72 H72 117.6 . . ?
C73 C72 H72 117.6 . . ?
C69 C73 C72 119.8(3) . . ?
C69 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C10 N1 C11 128.8(3) . . ?
C10 N1 H1A 115.6 . . ?
C11 N1 H1A 115.6 . . ?
C9 N2 C6 129.1(3) . . ?
C9 N2 H2A 115.4 . . ?
C6 N2 H2A 115.4 . . ?
C27 N3 C24 128.9(3) . . ?
C27 N3 H3A 115.5 . . ?
C24 N3 H3A 115.5 . . ?
C28 N4 C29 129.3(3) . . ?
C28 N4 H4A 115.4 . . ?
C29 N4 H4A 115.4 . . ?
C44 N5 C41 127.5(3) . . ?
C44 N5 H5A 116.3 . . ?
C41 N5 H5A 116.3 . . ?
C53 N6 C50 129.9(3) . . ?
C53 N6 H6A 115.1 . . ?
C50 N6 H6A 115.1 . . ?
C54 N7 C58 114.9(3) . . ?
C54 N7 Zn2 123.4(2) . . ?
C58 N7 Zn2 121.6(2) . . ?
C62 N8 C61 115.8(3) . . ?
C62 N8 Zn3 122.83(19) . . ?
C61 N8 Zn3 120.6(2) . . ?
C68 N9 C64 116.3(3) . . ?
C68 N9 Zn5 123.8(2) . . ?
C64 N9 Zn5 118.6(2) . . ?
C72 N10 C71 114.5(3) . . ?
C72 N10 Cu1 122.8(2) . 4_465 ?
C71 N10 Cu1 122.6(2) . 4_465 ?
C72 N10 Zn1 122.8(2) . 4_465 ?
C71 N10 Zn1 122.6(2) . 4_465 ?
Cu1 N10 Zn1 0.0 4_465 4_465 ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.060




