# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_210924zbl7_0m
_database_code_depnum_ccdc_archive 'CCDC 2114328'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.6073(15)
_cell_length_b                   8.0235(7)
_cell_length_c                   27.301(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.501(2)
_cell_angle_gamma                90
_cell_volume                     4075.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.259
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.7493.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6397
_reflns_number_total             9454
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 OW1(HW1A,HW1B)
2.b Rotating group:
 O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C39(H39A,H39B)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C31(H31), C26(H26), C6(H6), C7(H7), C41(H41), C4(H4),
 C45(H45), C38(H38), C44(H44), C13(H13), C3(H3), C37(H37), C42(H42), C36(H36),
 C9(H9), C35(H35), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Zn3 Zn 0.75276(2) 0.40111(4) 0.10921(2) 0.01431(9) Uani 1 1 d . . . . .
Zn2 Zn 0.75077(2) 0.40273(4) 0.39032(2) 0.01657(9) Uani 1 1 d . . . . .
Zn1 Zn 0.72495(2) 0.74220(5) 0.44971(2) 0.01731(9) Uani 1 1 d . . . . .
O7 O 0.65965(11) 0.5583(3) 0.57347(8) 0.0218(5) Uani 1 1 d . . . . .
O12 O 0.70529(11) -0.2051(3) 0.37837(7) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.81932(11) 0.5324(3) 0.55597(8) 0.0269(5) Uani 1 1 d . . . . .
O17 O 0.76828(11) 0.1958(3) 0.14601(8) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.83363(11) 0.3951(3) 0.43635(8) 0.0254(5) Uani 1 1 d . . . . .
O14 O 0.73646(12) -0.4398(3) 0.16377(8) 0.0234(5) Uani 1 1 d . . . . .
O6 O 0.67180(11) 0.7409(3) 0.51237(7) 0.0238(5) Uani 1 1 d . . . . .
O9 O 0.68002(11) 0.4994(3) 0.43777(8) 0.0259(5) Uani 1 1 d . . . . .
O3 O 0.82644(11) 0.6656(3) 0.45748(8) 0.0251(5) Uani 1 1 d . . . . .
O13 O 0.76999(12) -0.4101(3) 0.34454(8) 0.0271(5) Uani 1 1 d . . . . .
O10 O 0.73307(12) 0.2396(3) 0.34103(8) 0.0286(5) Uani 1 1 d . . . . .
O11 O 0.81080(12) 0.0522(3) 0.37015(8) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.90071(12) 0.6292(3) 0.60818(9) 0.0367(6) Uani 1 1 d . . . . .
O16 O 0.65700(12) 0.0887(3) 0.14337(9) 0.0320(6) Uani 1 1 d . . . . .
O15 O 0.75624(13) -0.2064(3) 0.12167(8) 0.0309(6) Uani 1 1 d . . . . .
N3 N 0.53142(15) -0.1626(4) 0.11762(10) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.94768(14) 0.9722(4) 0.62293(10) 0.0265(7) Uani 1 1 d . . . . .
O5 O 0.74879(15) 0.9869(3) 0.45706(9) 0.0448(7) Uani 1 1 d . . . . .
H5A H 0.7796 1.0143 0.4355 0.067 Uiso 1 1 d GR . . . .
H5B H 0.7709 1.0015 0.4843 0.067 Uiso 1 1 d GR . . . .
OW1 O 0.74663(18) 1.2212(3) 0.52323(9) 0.0516(8) Uani 1 1 d . . . . .
HW1A H 0.7681 1.3128 0.5181 0.077 Uiso 1 1 d G . . . .
HW1B H 0.7535 1.2017 0.5535 0.077 Uiso 1 1 d G . . . .
C16 C 0.92971(15) 0.5108(4) 0.48126(11) 0.0174(7) Uani 1 1 d . . . . .
C20 C 0.56855(15) 0.5598(4) 0.51408(11) 0.0147(6) Uani 1 1 d . . . . .
C17 C 0.98750(16) 0.4760(4) 0.45089(11) 0.0199(7) Uani 1 1 d . . . . .
H17 H 0.9789 0.4589 0.4177 0.024 Uiso 1 1 calc R . . . .
C22 C 0.49228(16) 0.4086(4) 0.45766(11) 0.0177(7) Uani 1 1 d . . . . .
H22 H 0.4872 0.3469 0.4290 0.021 Uiso 1 1 calc R . . . .
C19 C 0.63965(16) 0.6245(4) 0.53396(11) 0.0179(7) Uani 1 1 d . . . . .
C15 C 0.94219(15) 0.5341(4) 0.53143(11) 0.0171(7) Uani 1 1 d . . . . .
C29 C 0.73740(15) -0.1818(4) 0.20670(11) 0.0144(6) Uani 1 1 d . . . . .
C28 C 0.71855(16) 0.0962(4) 0.16006(11) 0.0164(7) Uani 1 1 d . . . . .
C18 C 0.85653(16) 0.5251(4) 0.45731(11) 0.0192(7) Uani 1 1 d . . . . .
C21 C 0.56092(15) 0.4672(4) 0.47113(11) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.88361(16) 0.5689(4) 0.56840(12) 0.0191(7) Uani 1 1 d . . . . .
C31 C 0.73956(14) -0.2633(4) 0.25199(10) 0.0152(6) Uani 1 1 d . . . . .
H31 H 0.7382 -0.3791 0.2529 0.018 Uiso 1 1 calc R . . . .
C25 C 0.75091(15) -0.0010(4) 0.29416(11) 0.0150(6) Uani 1 1 d . . . . .
O8 O 0.61734(14) 0.2822(4) 0.41666(12) 0.0633(10) Uani 1 1 d . . . . .
C30 C 0.74315(15) -0.2825(4) 0.16002(11) 0.0168(7) Uani 1 1 d . . . . .
C32 C 0.74374(15) -0.1743(4) 0.29600(11) 0.0149(6) Uani 1 1 d . . . . .
C33 C 0.74014(15) -0.2694(4) 0.34348(11) 0.0168(7) Uani 1 1 d . . . . .
C34 C 0.50621(17) -0.0360(4) 0.02472(12) 0.0238(8) Uani 1 1 d . . . . .
C27 C 0.73624(15) -0.0061(4) 0.20537(11) 0.0151(7) Uani 1 1 d . . . . .
C40 C 0.51168(18) -0.3922(5) 0.17678(12) 0.0276(8) Uani 1 1 d . . . . .
C24 C 0.76694(16) 0.1015(4) 0.33922(11) 0.0185(7) Uani 1 1 d . . . . .
C26 C 0.74590(15) 0.0800(4) 0.24899(11) 0.0175(6) Uani 1 1 d . . . . .
H26 H 0.7491 0.1956 0.2481 0.021 Uiso 1 1 calc R . . . .
C23 C 0.62238(16) 0.4111(4) 0.43937(12) 0.0210(7) Uani 1 1 d . . . . .
C11 C 0.98893(18) 0.9954(4) 0.52615(12) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.91318(17) 1.1170(5) 0.75144(13) 0.0280(8) Uani 1 1 d . . . . .
H6 H 0.9121 1.0150 0.7676 0.034 Uiso 1 1 calc R . . . .
C5 C 0.91866(17) 1.1214(4) 0.70043(13) 0.0262(8) Uani 1 1 d . . . . .
C8 C 0.92451(19) 0.9551(5) 0.67415(12) 0.0307(8) Uani 1 1 d . . . . .
H8A H 0.9586 0.8851 0.6916 0.037 Uiso 1 1 calc R . . . .
H8B H 0.8781 0.8999 0.6747 0.037 Uiso 1 1 calc R . . . .
C7 C 0.90933(17) 1.2632(5) 0.77797(13) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.9062 1.2595 0.8119 0.037 Uiso 1 1 calc R . . . .
C2 C 0.91007(18) 1.4156(5) 0.75392(14) 0.0318(9) Uani 1 1 d . . . . .
C41 C 0.44169(18) -0.4084(5) 0.19415(14) 0.0346(9) Uani 1 1 d . . . . .
H41 H 0.4141 -0.3136 0.1995 0.042 Uiso 1 1 calc R . . . .
C4 C 0.91791(17) 1.2740(5) 0.67651(13) 0.0311(8) Uani 1 1 d . . . . .
H4 H 0.9205 1.2776 0.6425 0.037 Uiso 1 1 calc R . . . .
C43 C 0.45433(19) -0.7050(5) 0.19574(13) 0.0322(9) Uani 1 1 d . . . . .
C39 C 0.54478(18) -0.2233(5) 0.16842(12) 0.0320(9) Uani 1 1 d . . . . .
H39A H 0.5248 -0.1443 0.1915 0.038 Uiso 1 1 calc R . . . .
H39B H 0.5962 -0.2298 0.1744 0.038 Uiso 1 1 calc R . . . .
C45 C 0.55199(19) -0.5344(5) 0.16841(13) 0.0342(9) Uani 1 1 d . . . . .
H45 H 0.5983 -0.5246 0.1562 0.041 Uiso 1 1 calc R . . . .
C38 C 0.57345(18) -0.0975(4) 0.03846(13) 0.0308(8) Uani 1 1 d . . . . .
H38 H 0.6110 -0.0963 0.0162 0.037 Uiso 1 1 calc R . . . .
N4 N 0.41472(17) -0.9970(4) 0.22243(14) 0.0494(10) Uani 1 1 d . . . . .
C44 C 0.52404(19) -0.6907(5) 0.17799(13) 0.0363(9) Uani 1 1 d . . . . .
H44 H 0.5516 -0.7856 0.1726 0.044 Uiso 1 1 calc R . . . .
C13 C 1.01701(19) 0.9580(5) 0.61134(14) 0.0389(10) Uani 1 1 d . . . . .
H13 H 1.0510 0.9388 0.6359 0.047 Uiso 1 1 calc R . . . .
C3 C 0.91337(19) 1.4213(5) 0.70289(14) 0.0367(9) Uani 1 1 d . . . . .
H3 H 0.9125 1.5232 0.6867 0.044 Uiso 1 1 calc R . . . .
C37 C 0.58457(18) -0.1596(5) 0.08474(13) 0.0301(8) Uani 1 1 d . . . . .
H37 H 0.6297 -0.2004 0.0935 0.036 Uiso 1 1 calc R . . . .
C42 C 0.41298(19) -0.5638(5) 0.20348(14) 0.0371(9) Uani 1 1 d . . . . .
H42 H 0.3662 -0.5737 0.2149 0.044 Uiso 1 1 calc R . . . .
C36 C 0.46519(19) -0.1064(5) 0.10497(13) 0.0343(9) Uani 1 1 d . . . . .
H36 H 0.4283 -0.1101 0.1277 0.041 Uiso 1 1 calc R . . . .
C9 C 0.89823(19) 0.9961(5) 0.58772(14) 0.0374(10) Uani 1 1 d . . . . .
H9 H 0.8500 1.0043 0.5961 0.045 Uiso 1 1 calc R . . . .
C1 C 0.9115(2) 1.5705(5) 0.78091(16) 0.0424(10) Uani 1 1 d . . . . .
C35 C 0.45186(18) -0.0445(5) 0.05936(13) 0.0317(9) Uani 1 1 d . . . . .
H35 H 0.4059 -0.0075 0.0512 0.038 Uiso 1 1 calc R . . . .
N1 N 0.9161(2) 1.6947(5) 0.80070(16) 0.0658(12) Uani 1 1 d . . . . .
C10 C 0.91753(19) 1.0086(5) 0.53937(14) 0.0411(10) Uani 1 1 d . . . . .
H10 H 0.8824 1.0260 0.5154 0.049 Uiso 1 1 calc R . . . .
C46 C 0.42953(19) -0.8672(5) 0.20966(15) 0.0363(9) Uani 1 1 d . . . . .
C12 C 1.03860(19) 0.9713(6) 0.56367(14) 0.0431(11) Uani 1 1 d . . . . .
H12 H 1.0872 0.9641 0.5564 0.052 Uiso 1 1 calc R . . . .


_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
Zn3 O7 2.008(2) 4_565 ?
Zn3 O2 1.991(2) 4_565 ?
Zn3 O17 1.950(2) . ?
Zn3 O14 1.987(2) 1_565 ?
Zn2 O4 1.981(2) . ?
Zn2 O9 2.010(2) . ?
Zn2 O13 1.988(2) 1_565 ?
Zn2 O10 1.904(2) . ?
Zn1 O12 2.023(2) 1_565 ?
Zn1 O6 1.984(2) . ?
Zn1 O9 2.144(2) . ?
Zn1 O3 1.996(2) . ?
Zn1 O5 2.022(2) . ?
O7 Zn3 2.008(2) 4_566 ?
O7 C19 1.256(4) . ?
O12 Zn1 2.023(2) 1_545 ?
O12 C33 1.267(3) . ?
O2 Zn3 1.990(2) 4_566 ?
O2 C14 1.275(4) . ?
O17 C28 1.284(3) . ?
O4 C18 1.262(4) . ?
O14 Zn3 1.987(2) 1_545 ?
O14 C30 1.272(3) . ?
O6 C19 1.259(3) . ?
O9 C23 1.286(3) . ?
O3 C18 1.258(4) . ?
O13 Zn2 1.988(2) 1_545 ?
O13 C33 1.259(4) . ?
O10 C24 1.276(4) . ?
O11 C24 1.234(4) . ?
O1 C14 1.228(4) . ?
O16 C28 1.230(4) . ?
O15 C30 1.239(4) . ?
N3 C39 1.489(4) . ?
N3 C37 1.342(4) . ?
N3 C36 1.354(4) . ?
N2 C8 1.473(4) . ?
N2 C13 1.336(4) . ?
N2 C9 1.339(4) . ?
C16 C17 1.392(4) . ?
C16 C15 1.400(4) . ?
C16 C18 1.510(4) . ?
C20 C22 1.398(4) 3_666 ?
C20 C19 1.517(4) . ?
C20 C21 1.395(4) . ?
C17 C15 1.393(4) 3_766 ?
C22 C20 1.398(4) 3_666 ?
C22 C21 1.407(4) . ?
C15 C17 1.393(4) 3_766 ?
C15 C14 1.518(4) . ?
C29 C31 1.399(4) . ?
C29 C30 1.513(4) . ?
C29 C27 1.410(4) . ?
C28 C27 1.518(4) . ?
C21 C23 1.510(4) . ?
C31 C32 1.399(4) . ?
C25 C32 1.397(4) . ?
C25 C24 1.508(4) . ?
C25 C26 1.396(4) . ?
O8 C23 1.209(4) . ?
C32 C33 1.506(4) . ?
C34 C34 1.485(6) 3_655 ?
C34 C38 1.393(4) . ?
C34 C35 1.392(4) . ?
C27 C26 1.387(4) . ?
C40 C41 1.396(4) . ?
C40 C39 1.506(5) . ?
C40 C45 1.385(5) . ?
C11 C11 1.491(6) 3_776 ?
C11 C10 1.384(4) . ?
C11 C12 1.387(5) . ?
C6 C5 1.398(5) . ?
C6 C7 1.381(5) . ?
C5 C8 1.520(5) . ?
C5 C4 1.388(5) . ?
C7 C2 1.388(5) . ?
C2 C3 1.396(5) . ?
C2 C1 1.445(5) . ?
C41 C42 1.381(5) . ?
C4 C3 1.387(5) . ?
C43 C44 1.394(5) . ?
C43 C42 1.386(5) . ?
C43 C46 1.433(5) . ?
C45 C44 1.384(5) . ?
C38 C37 1.372(5) . ?
N4 C46 1.133(5) . ?
C13 C12 1.369(5) . ?
C36 C35 1.361(5) . ?
C9 C10 1.375(5) . ?
C1 N1 1.136(5) . ?

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
O2 Zn3 O7 98.13(9) 4_565 4_565 ?
O17 Zn3 O7 120.71(9) . 4_565 ?
O17 Zn3 O2 120.83(9) . 4_565 ?
O17 Zn3 O14 100.33(9) . 1_565 ?
O14 Zn3 O7 97.09(9) 1_565 4_565 ?
O14 Zn3 O2 118.37(9) 1_565 4_565 ?
O4 Zn2 O9 96.52(9) . . ?
O4 Zn2 O13 106.20(10) . 1_565 ?
O13 Zn2 O9 103.66(9) 1_565 . ?
O10 Zn2 O4 123.76(9) . . ?
O10 Zn2 O9 127.62(9) . . ?
O10 Zn2 O13 96.07(10) . 1_565 ?
O12 Zn1 O9 88.66(9) 1_565 . ?
O6 Zn1 O12 138.08(9) . 1_565 ?
O6 Zn1 O9 85.96(9) . . ?
O6 Zn1 O3 112.65(9) . . ?
O6 Zn1 O5 91.73(9) . . ?
O3 Zn1 O12 109.25(9) . 1_565 ?
O3 Zn1 O9 95.95(9) . . ?
O3 Zn1 O5 94.70(10) . . ?
O5 Zn1 O12 86.00(9) . 1_565 ?
O5 Zn1 O9 169.18(10) . . ?
C19 O7 Zn3 126.7(2) . 4_566 ?
C33 O12 Zn1 123.32(19) . 1_545 ?
C14 O2 Zn3 109.4(2) . 4_566 ?
C28 O17 Zn3 125.18(19) . . ?
C18 O4 Zn2 121.3(2) . . ?
C30 O14 Zn3 124.1(2) . 1_545 ?
C19 O6 Zn1 130.6(2) . . ?
Zn2 O9 Zn1 101.06(9) . . ?
C23 O9 Zn2 111.12(19) . . ?
C23 O9 Zn1 145.0(2) . . ?
C18 O3 Zn1 134.1(2) . . ?
C33 O13 Zn2 127.60(19) . 1_545 ?
C24 O10 Zn2 122.8(2) . . ?
C37 N3 C39 120.7(3) . . ?
C37 N3 C36 119.9(3) . . ?
C36 N3 C39 119.4(3) . . ?
C13 N2 C8 120.5(3) . . ?
C13 N2 C9 120.1(3) . . ?
C9 N2 C8 119.3(3) . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 C18 117.1(3) . . ?
C15 C16 C18 123.7(3) . . ?
C22 C20 C19 116.6(3) 3_666 . ?
C21 C20 C22 118.9(3) . 3_666 ?
C21 C20 C19 124.4(3) . . ?
C16 C17 C15 122.2(3) . 3_766 ?
C20 C22 C21 122.2(3) 3_666 . ?
O7 C19 O6 125.3(3) . . ?
O7 C19 C20 114.4(3) . . ?
O6 C19 C20 120.2(3) . . ?
C16 C15 C14 124.1(3) . . ?
C17 C15 C16 118.6(3) 3_766 . ?
C17 C15 C14 117.3(3) 3_766 . ?
C31 C29 C30 119.6(3) . . ?
C31 C29 C27 119.3(3) . . ?
C27 C29 C30 120.9(3) . . ?
O17 C28 C27 115.4(3) . . ?
O16 C28 O17 126.2(3) . . ?
O16 C28 C27 118.0(3) . . ?
O4 C18 C16 115.6(3) . . ?
O3 C18 O4 126.4(3) . . ?
O3 C18 C16 117.8(3) . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 C23 124.7(3) . . ?
C22 C21 C23 116.1(3) . . ?
O2 C14 C15 117.3(3) . . ?
O1 C14 O2 124.1(3) . . ?
O1 C14 C15 118.6(3) . . ?
C29 C31 C32 121.4(3) . . ?
C32 C25 C24 122.1(3) . . ?
C26 C25 C32 119.3(3) . . ?
C26 C25 C24 118.6(3) . . ?
O14 C30 C29 117.0(3) . . ?
O15 C30 O14 125.3(3) . . ?
O15 C30 C29 117.7(3) . . ?
C31 C32 C33 118.5(3) . . ?
C25 C32 C31 118.8(3) . . ?
C25 C32 C33 122.7(3) . . ?
O12 C33 C32 117.9(3) . . ?
O13 C33 O12 125.2(3) . . ?
O13 C33 C32 116.8(3) . . ?
C38 C34 C34 121.0(4) . 3_655 ?
C35 C34 C34 121.9(4) . 3_655 ?
C35 C34 C38 117.1(3) . . ?
C29 C27 C28 124.4(3) . . ?
C26 C27 C29 118.3(3) . . ?
C26 C27 C28 117.1(3) . . ?
C41 C40 C39 121.3(3) . . ?
C45 C40 C41 119.2(3) . . ?
C45 C40 C39 119.5(3) . . ?
O10 C24 C25 114.3(3) . . ?
O11 C24 O10 125.2(3) . . ?
O11 C24 C25 120.5(3) . . ?
C27 C26 C25 122.3(3) . . ?
O9 C23 C21 119.4(3) . . ?
O8 C23 O9 121.0(3) . . ?
O8 C23 C21 119.6(3) . . ?
C10 C11 C11 121.3(4) . 3_776 ?
C10 C11 C12 116.9(3) . . ?
C12 C11 C11 121.7(4) . 3_776 ?
C7 C6 C5 120.3(3) . . ?
C6 C5 C8 117.0(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 C8 123.6(3) . . ?
N2 C8 C5 112.9(3) . . ?
C6 C7 C2 120.0(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 118.7(4) . . ?
C42 C41 C40 120.7(3) . . ?
C3 C4 C5 120.5(3) . . ?
C44 C43 C46 118.0(3) . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 C46 121.4(3) . . ?
N3 C39 C40 111.7(3) . . ?
C44 C45 C40 120.7(3) . . ?
C37 C38 C34 120.3(3) . . ?
C45 C44 C43 119.5(3) . . ?
N2 C13 C12 120.7(3) . . ?
C4 C3 C2 119.6(4) . . ?
N3 C37 C38 121.1(3) . . ?
C41 C42 C43 119.6(3) . . ?
N3 C36 C35 120.8(3) . . ?
N2 C9 C10 121.1(3) . . ?
N1 C1 C2 176.0(5) . . ?
C36 C35 C34 120.8(3) . . ?
C9 C10 C11 120.3(3) . . ?
N4 C46 C43 174.9(4) . . ?
C13 C12 C11 120.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B OW1 0.85 2.11 2.608(3) 116.7 .
OW1 HW1B O15 0.85 1.86 2.694(3) 166.2 4_566

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210521zbl3_0m
_database_code_depnum_ccdc_archive 'CCDC 2087817'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-11-28 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.566(2)
_cell_length_b                   8.0029(9)
_cell_length_c                   27.231(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.472(2)
_cell_angle_gamma                90
_cell_volume                     4045.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.093
_cell_measurement_theta_min      2.194
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.8271.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23736
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5884
_reflns_number_total             9416
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+32.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 OW1(HW1A,HW1B)
2.b Rotating group:
 O3(H3A,H3B)
2.c Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C28(H28), C14(H14), C30(H30), C45(H45), C44(H44), C10(H10),
 C41(H41), C12(H12), C6(H6), C13(H13), C38(H38), C37(H37), C36(H36), C7(H7),
 C4(H4), C42(H42), C3(H3), C9(H9), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.75254(4) 0.40095(9) 0.10920(3) 0.01428(17) Uani 1 1 d . . . . .
Zn3 Zn 0.75083(4) 0.40282(9) 0.39034(3) 0.01640(17) Uani 1 1 d . . . . .
Zn1 Zn 0.72506(4) 0.25758(10) -0.05021(3) 0.01925(18) Uani 1 1 d . . . . .
O5 O 0.6598(2) 0.4413(6) 0.07328(17) 0.0248(11) Uani 1 1 d . . . . .
O6 O 0.7677(3) 0.1953(6) 0.14583(17) 0.0245(11) Uani 1 1 d . . . . .
O9 O 0.7365(3) -0.4406(5) 0.16387(16) 0.0246(11) Uani 1 1 d . . . . .
O11 O 0.7050(3) -0.2057(6) 0.37826(16) 0.0231(11) Uani 1 1 d . . . . .
O13 O 0.7328(3) 0.2399(6) 0.34054(17) 0.0302(12) Uani 1 1 d . . . . .
O15 O 0.8265(3) 0.6665(6) 0.45719(18) 0.0282(12) Uani 1 1 d . . . . .
O16 O 0.8197(3) 0.5340(6) 0.55631(18) 0.0288(12) Uani 1 1 d . . . . .
O14 O 0.8329(3) 0.3947(6) 0.43664(18) 0.0300(12) Uani 1 1 d . . . . .
O4 O 0.6720(2) 0.2580(6) 0.01276(16) 0.0246(10) Uani 1 1 d . . . . .
O12 O 0.8109(3) 0.0522(6) 0.36996(17) 0.0277(11) Uani 1 1 d . . . . .
O10 O 0.7697(3) -0.4088(6) 0.34481(17) 0.0307(12) Uani 1 1 d . . . . .
O2 O 0.6797(3) 0.5007(6) -0.06212(19) 0.0305(12) Uani 1 1 d . . . . .
O7 O 0.6566(3) 0.0898(6) 0.14341(19) 0.0327(12) Uani 1 1 d . . . . .
O8 O 0.7560(3) -0.2067(6) 0.12170(17) 0.0331(13) Uani 1 1 d . . . . .
O17 O 0.9012(3) 0.6294(7) 0.60851(18) 0.0382(14) Uani 1 1 d . . . . .
O3 O 0.7503(4) 0.0142(6) -0.0429(2) 0.0457(16) Uani 1 1 d . . . . .
H3A H 0.772917 -0.005302 -0.014393 0.069 Uiso 1 1 d R U . . .
H3B H 0.783411 -0.020070 -0.064483 0.069 Uiso 1 1 d R U . . .
OW1 O 0.7454(4) -0.2227(7) 0.0237(2) 0.0537(18) Uani 1 1 d G . . . .
HW1A H 0.780554 -0.286801 0.017131 0.081 Uiso 1 1 d G U . . .
HW1B H 0.728310 -0.248944 0.051547 0.081 Uiso 1 1 d G U . . .
C27 C 0.7384(3) -0.2697(8) 0.3430(2) 0.0158(13) Uani 1 1 d . . . . .
C24 C 0.7502(3) -0.0007(8) 0.2942(2) 0.0164(14) Uani 1 1 d . . . . .
C26 C 0.7432(3) -0.1747(8) 0.2957(2) 0.0147(13) Uani 1 1 d . . . . .
C21 C 0.7370(3) -0.0066(7) 0.2052(2) 0.0143(13) Uani 1 1 d . . . . .
N3 N 0.9479(3) 0.9728(8) 0.6227(2) 0.0264(14) Uani 1 1 d . . . . .
C20 C 0.7382(3) -0.1827(8) 0.2068(2) 0.0141(13) Uani 1 1 d . . . . .
C23 C 0.7465(4) 0.0802(7) 0.2492(2) 0.0167(12) Uani 1 1 d . . . . .
H23 H 0.750498 0.196014 0.248305 0.020 Uiso 1 1 calc R U . . .
C28 C 0.7398(3) -0.2627(8) 0.2523(2) 0.0178(13) Uani 1 1 d . . . . .
H28 H 0.738613 -0.378815 0.253386 0.021 Uiso 1 1 calc R U . . .
N2 N 0.5306(3) -0.1630(8) 0.1175(2) 0.0285(14) Uani 1 1 d . . . . .
C31 C 0.9299(3) 0.5092(8) 0.4809(2) 0.0162(13) Uani 1 1 d . . . . .
C29 C 0.8571(3) 0.5256(8) 0.4571(2) 0.0190(14) Uani 1 1 d . . . . .
C25 C 0.7663(4) 0.1020(9) 0.3393(2) 0.0224(15) Uani 1 1 d . . . . .
C19 C 0.7446(4) -0.2836(8) 0.1599(2) 0.0199(15) Uani 1 1 d . . . . .
C18 C 0.6386(3) 0.3750(8) 0.0340(2) 0.0193(14) Uani 1 1 d . . . . .
C22 C 0.7190(4) 0.0963(9) 0.1604(2) 0.0197(14) Uani 1 1 d . . . . .
C17 C 0.5680(3) 0.4392(7) 0.0143(2) 0.0150(13) Uani 1 1 d . . . . .
C14 C 0.4935(3) 0.5906(8) -0.0423(2) 0.0178(13) Uani 1 1 d . . . . .
H14 H 0.488922 0.651695 -0.071224 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8838(4) 0.5677(8) 0.5683(3) 0.0219(15) Uani 1 1 d . . . . .
C15 C 0.5604(4) 0.5326(8) -0.0286(2) 0.0193(14) Uani 1 1 d . . . . .
O1 O 0.6176(3) 0.7178(8) -0.0835(3) 0.067(2) Uani 1 1 d . . . . .
C30 C 0.9873(4) 0.4762(8) 0.4510(2) 0.0191(14) Uani 1 1 d . . . . .
H30 H 0.978938 0.459607 0.417679 0.023 Uiso 1 1 calc R U . . .
C45 C 0.9133(4) 1.1181(10) 0.7513(3) 0.0279(16) Uani 1 1 d . . . . .
H45 H 0.913382 1.015656 0.767444 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9423(4) 0.5335(9) 0.5312(2) 0.0215(15) Uani 1 1 d . . . . .
C11 C 0.5061(4) -0.0354(9) 0.0248(3) 0.0251(16) Uani 1 1 d . . . . .
C16 C 0.6224(4) 0.5877(9) -0.0604(2) 0.0248(16) Uani 1 1 d . . . . .
C44 C 0.9085(4) 1.2625(10) 0.7783(3) 0.0314(17) Uani 1 1 d . . . . .
H44 H 0.904658 1.258135 0.812276 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9254(4) 0.9559(10) 0.6742(3) 0.0316(18) Uani 1 1 d . . . . .
H39A H 0.960404 0.887781 0.691680 0.038 Uiso 1 1 calc R U . . .
H39B H 0.879492 0.898200 0.675139 0.038 Uiso 1 1 calc R U . . .
N1 N 0.4140(4) -0.9968(9) 0.2225(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.4549(4) -0.7045(10) 0.1957(3) 0.0334(18) Uani 1 1 d . . . . .
C10 C 0.5732(4) -0.0972(10) 0.0385(3) 0.0320(17) Uani 1 1 d . . . . .
H10 H 0.610965 -0.095475 0.016235 0.038 Uiso 1 1 calc R U . . .
C34 C 0.9894(4) 0.9961(9) 0.5260(3) 0.0286(17) Uani 1 1 d . . . . .
C40 C 0.9182(4) 1.1220(10) 0.7004(3) 0.0284(17) Uani 1 1 d . . . . .
C41 C 0.9182(4) 1.2720(10) 0.6765(3) 0.0334(18) Uani 1 1 d . . . . .
H41 H 0.920996 1.274949 0.642444 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5119(4) -0.3928(10) 0.1771(2) 0.0295(17) Uani 1 1 d . . . . .
C12 C 0.4519(4) -0.0439(10) 0.0589(3) 0.0334(18) Uani 1 1 d . . . . .
H12 H 0.405945 -0.006470 0.050643 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4416(4) -0.4084(11) 0.1942(3) 0.0374(19) Uani 1 1 d . . . . .
H6 H 0.413750 -0.313205 0.198954 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4652(4) -0.1073(10) 0.1049(3) 0.0351(18) Uani 1 1 d . . . . .
H13 H 0.428132 -0.111516 0.127677 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9174(4) 1.0068(12) 0.5396(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.881980 1.022053 0.515700 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8985(4) 0.9952(12) 0.5875(3) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.850207 1.003015 0.596001 0.051 Uiso 1 1 calc R U . . .
C36 C 1.0172(4) 0.9597(11) 0.6114(3) 0.039(2) Uani 1 1 d . . . . .
H36 H 1.051402 0.942397 0.636053 0.047 Uiso 1 1 calc R U . . .
C43 C 0.9095(4) 1.4156(10) 0.7541(3) 0.0338(18) Uani 1 1 d . . . . .
C7 C 0.4133(4) -0.5611(10) 0.2040(3) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.366825 -0.570558 0.216158 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5518(4) -0.5348(11) 0.1685(3) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.598074 -0.524347 0.156069 0.045 Uiso 1 1 calc R U . . .
C46 C 0.9120(5) 1.5720(11) 0.7808(3) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.5448(4) -0.2223(10) 0.1681(3) 0.0345(19) Uani 1 1 d . . . . .
H8A H 0.524944 -0.142813 0.191253 0.041 Uiso 1 1 calc R U . . .
H8B H 0.596361 -0.227996 0.173714 0.041 Uiso 1 1 calc R U . . .
N4 N 0.9160(5) 1.6949(11) 0.8005(3) 0.066(2) Uani 1 1 d . . . . .
C42 C 0.9142(4) 1.4225(10) 0.7033(3) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.914568 1.524866 0.687170 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4294(4) -0.8678(11) 0.2097(3) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.5249(4) -0.6923(11) 0.1779(3) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.552549 -0.787321 0.172593 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5842(4) -0.1612(10) 0.0851(3) 0.0352(19) Uani 1 1 d . . . . .
H9 H 0.629106 -0.203378 0.093906 0.042 Uiso 1 1 calc R U . . .
C35 C 1.0382(5) 0.9718(13) 0.5636(3) 0.048(2) Uani 1 1 d . . . . .
H35 H 1.086866 0.963333 0.556253 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O5 1.999(5) . ?
Zn2 O6 1.943(4) . ?
Zn2 O9 1.980(4) 1_565 ?
Zn2 O16 1.982(5) 4_565 ?
Zn3 O13 1.909(5) . ?
Zn3 O14 1.971(5) . ?
Zn3 O10 1.985(5) 1_565 ?
Zn3 O2 2.011(5) 4_566 ?
Zn1 O11 2.023(4) 4 ?
Zn1 O15 1.988(5) 4_565 ?
Zn1 O4 1.985(4) . ?
Zn1 O2 2.143(5) . ?
Zn1 O3 2.013(5) . ?
O5 C18 1.255(8) . ?
O6 C22 1.268(8) . ?
O9 C19 1.270(8) . ?
O11 C27 1.257(7) . ?
O13 C25 1.268(8) . ?
O15 C29 1.262(8) . ?
O16 C33 1.260(8) . ?
O14 C29 1.266(8) . ?
O4 C18 1.265(8) . ?
O12 C25 1.237(8) . ?
O10 C27 1.256(8) . ?
O2 C16 1.273(8) . ?
O7 C22 1.245(8) . ?
O8 C19 1.227(7) . ?
O17 C33 1.242(8) . ?
O3 H3A 0.8931 . ?
O3 H3B 0.8970 . ?
OW1 HW1A 0.8501 . ?
OW1 HW1B 0.8500 . ?
C27 C26 1.499(8) . ?
C24 C26 1.399(8) . ?
C24 C23 1.389(8) . ?
C24 C25 1.505(9) . ?
C26 C28 1.375(8) . ?
C21 C20 1.410(8) . ?
C21 C23 1.395(9) . ?
C21 C22 1.507(9) . ?
N3 C39 1.474(9) . ?
N3 C37 1.332(10) . ?
N3 C36 1.330(9) . ?
C20 C28 1.395(8) . ?
C20 C19 1.518(8) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
N2 C13 1.335(9) . ?
N2 C8 1.480(9) . ?
N2 C9 1.335(9) . ?
C31 C29 1.502(9) . ?
C31 C30 1.372(9) . ?
C31 C32 1.399(9) . ?
C18 C17 1.503(8) . ?
C17 C14 1.398(9) 3_665 ?
C17 C15 1.392(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(9) . ?
C33 C32 1.515(9) . ?
C15 C16 1.512(9) . ?
O1 C16 1.220(9) . ?
C30 H30 0.9300 . ?
C30 C32 1.392(9) 3_766 ?
C45 H45 0.9300 . ?
C45 C44 1.372(11) . ?
C45 C40 1.391(10) . ?
C11 C11 1.480(14) 3_655 ?
C11 C10 1.389(10) . ?
C11 C12 1.376(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.391(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.515(10) . ?
N1 C1 1.127(10) . ?
C2 C7 1.402(11) . ?
C2 C1 1.443(12) . ?
C2 C3 1.393(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(10) . ?
C34 C34 1.475(14) 3_776 ?
C34 C38 1.393(10) . ?
C34 C35 1.375(11) . ?
C40 C41 1.365(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.410(11) . ?
C5 C6 1.396(10) . ?
C5 C4 1.377(11) . ?
C5 C8 1.515(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(11) . ?
C13 H13 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.357(11) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.365(11) . ?
C43 C46 1.449(12) . ?
C43 C42 1.386(11) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(11) . ?
C46 N4 1.122(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C42 H42 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn2 O5 120.5(2) . . ?
O6 Zn2 O9 100.28(19) . 1_565 ?
O6 Zn2 O16 120.4(2) . 4_565 ?
O9 Zn2 O5 97.5(2) 1_565 . ?
O9 Zn2 O16 118.5(2) 1_565 4_565 ?
O16 Zn2 O5 98.4(2) 4_565 . ?
O13 Zn3 O14 124.2(2) . . ?
O13 Zn3 O10 96.1(2) . 1_565 ?
O13 Zn3 O2 127.4(2) . 4_566 ?
O14 Zn3 O10 106.6(2) . 1_565 ?
O14 Zn3 O2 96.2(2) . 4_566 ?
O10 Zn3 O2 103.3(2) 1_565 4_566 ?
O11 Zn1 O2 88.38(19) 4 . ?
O15 Zn1 O11 109.1(2) 4_565 4 ?
O15 Zn1 O2 96.2(2) 4_565 . ?
O15 Zn1 O3 93.8(2) 4_565 . ?
O4 Zn1 O11 138.0(2) . 4 ?
O4 Zn1 O15 112.9(2) . 4_565 ?
O4 Zn1 O2 86.10(19) . . ?
O4 Zn1 O3 91.9(2) . . ?
O3 Zn1 O11 86.4(2) . 4 ?
O3 Zn1 O2 169.8(2) . . ?
C18 O5 Zn2 127.7(4) . . ?
C22 O6 Zn2 126.1(5) . . ?
C19 O9 Zn2 123.4(4) . 1_545 ?
C27 O11 Zn1 124.3(4) . 4_556 ?
C25 O13 Zn3 122.0(5) . . ?
C29 O15 Zn1 134.3(4) . 4_566 ?
C33 O16 Zn2 110.7(4) . 4_566 ?
C29 O14 Zn3 121.6(4) . . ?
C18 O4 Zn1 130.1(4) . . ?
C27 O10 Zn3 127.9(4) . 1_545 ?
Zn3 O2 Zn1 100.8(2) 4_565 . ?
C16 O2 Zn3 111.6(4) . 4_565 ?
C16 O2 Zn1 144.9(5) . . ?
Zn1 O3 H3A 111.2 . . ?
Zn1 O3 H3B 113.0 . . ?
H3A O3 H3B 101.3 . . ?
HW1A OW1 HW1B 109.4 . . ?
O11 C27 C26 118.9(6) . . ?
O10 C27 O11 124.2(6) . . ?
O10 C27 C26 116.9(5) . . ?
C26 C24 C25 122.6(6) . . ?
C23 C24 C26 119.0(6) . . ?
C23 C24 C25 118.3(6) . . ?
C24 C26 C27 122.3(6) . . ?
C28 C26 C27 118.4(5) . . ?
C28 C26 C24 119.3(6) . . ?
C20 C21 C22 125.1(6) . . ?
C23 C21 C20 118.0(6) . . ?
C23 C21 C22 116.7(5) . . ?
C37 N3 C39 119.8(6) . . ?
C36 N3 C39 119.7(6) . . ?
C36 N3 C37 120.5(7) . . ?
C21 C20 C19 120.4(6) . . ?
C28 C20 C21 119.1(6) . . ?
C28 C20 C19 120.2(5) . . ?
C24 C23 C21 122.1(5) . . ?
C24 C23 H23 118.9 . . ?
C21 C23 H23 118.9 . . ?
C26 C28 C20 121.9(6) . . ?
C26 C28 H28 119.1 . . ?
C20 C28 H28 119.1 . . ?
C13 N2 C8 120.0(6) . . ?
C13 N2 C9 120.6(7) . . ?
C9 N2 C8 119.4(7) . . ?
C30 C31 C29 117.6(6) . . ?
C30 C31 C32 119.0(6) . . ?
C32 C31 C29 123.4(6) . . ?
O15 C29 O14 125.6(6) . . ?
O15 C29 C31 118.7(6) . . ?
O14 C29 C31 115.6(6) . . ?
O13 C25 C24 113.7(6) . . ?
O12 C25 O13 126.1(7) . . ?
O12 C25 C24 120.1(6) . . ?
O9 C19 C20 116.3(6) . . ?
O8 C19 O9 126.2(6) . . ?
O8 C19 C20 117.5(6) . . ?
O5 C18 O4 123.4(6) . . ?
O5 C18 C17 115.2(6) . . ?
O4 C18 C17 121.3(6) . . ?
O6 C22 C21 116.1(6) . . ?
O7 C22 O6 125.0(6) . . ?
O7 C22 C21 118.5(6) . . ?
C14 C17 C18 117.4(6) 3_665 . ?
C15 C17 C18 124.3(6) . . ?
C15 C17 C14 118.2(6) . 3_665 ?
C17 C14 H14 118.9 3_665 . ?
C15 C14 C17 122.2(6) . 3_665 ?
C15 C14 H14 118.9 . . ?
O16 C33 C32 117.9(6) . . ?
O17 C33 O16 123.5(6) . . ?
O17 C33 C32 118.5(6) . . ?
C17 C15 C16 124.4(6) . . ?
C14 C15 C17 119.6(6) . . ?
C14 C15 C16 115.8(6) . . ?
C31 C30 H30 118.8 . . ?
C31 C30 C32 122.4(6) . 3_766 ?
C32 C30 H30 118.8 3_766 . ?
C44 C45 H45 119.4 . . ?
C44 C45 C40 121.3(7) . . ?
C40 C45 H45 119.4 . . ?
C31 C32 C33 124.4(6) . . ?
C30 C32 C31 118.6(6) 3_766 . ?
C30 C32 C33 117.0(6) 3_766 . ?
C10 C11 C11 120.8(8) . 3_655 ?
C12 C11 C11 121.8(8) . 3_655 ?
C12 C11 C10 117.5(7) . . ?
O2 C16 C15 120.2(6) . . ?
O1 C16 O2 120.4(6) . . ?
O1 C16 C15 119.5(6) . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.1(7) . . ?
C43 C44 H44 120.4 . . ?
N3 C39 H39A 108.9 . . ?
N3 C39 H39B 108.9 . . ?
N3 C39 C40 113.2(6) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C7 C2 C1 121.1(7) . . ?
C3 C2 C7 121.0(7) . . ?
C3 C2 C1 117.6(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C38 C34 C34 121.2(8) . 3_776 ?
C35 C34 C34 122.8(9) . 3_776 ?
C35 C34 C38 116.0(7) . . ?
C45 C40 C39 117.1(7) . . ?
C41 C40 C45 119.7(7) . . ?
C41 C40 C39 123.1(7) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(7) . . ?
C42 C41 H41 119.9 . . ?
C6 C5 C8 120.9(7) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 C8 119.9(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
N2 C13 C12 120.9(7) . . ?
N2 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C34 C38 H38 119.7 . . ?
C37 C38 C34 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
N3 C37 C38 121.2(7) . . ?
N3 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
N3 C36 H36 120.1 . . ?
N3 C36 C35 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C44 C43 C46 121.5(8) . . ?
C42 C43 C44 120.6(8) . . ?
C42 C43 C46 117.7(8) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 H7 120.3 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.7(7) . . ?
C3 C4 H4 119.1 . . ?
N4 C46 C43 177.4(11) . . ?
N2 C8 C5 111.8(6) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C5 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.1(8) . . ?
C43 C42 H42 120.5 . . ?
N1 C1 C2 175.0(10) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.9(8) . . ?
C4 C3 H3 121.0 . . ?
N2 C9 C10 120.4(7) . . ?
N2 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(8) . . ?
C36 C35 H35 119.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3B O12 0.90 1.88 2.688(7) 149.1 4 yes
OW1 HW1B O8 0.85 2.00 2.676(7) 135.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O5 C18 O4 6.3(9) . . . . ?
Zn2 O5 C18 C17 -176.3(4) . . . . ?
Zn2 O6 C22 O7 19.6(9) . . . . ?
Zn2 O6 C22 C21 -153.4(4) . . . . ?
Zn2 O9 C19 O8 7.7(10) 1_545 . . . ?
Zn2 O9 C19 C20 -173.4(4) 1_545 . . . ?
Zn2 O16 C33 O17 1.7(8) 4_566 . . . ?
Zn2 O16 C33 C32 -177.3(5) 4_566 . . . ?
Zn3 O13 C25 O12 3.4(10) . . . . ?
Zn3 O13 C25 C24 -173.6(4) . . . . ?
Zn3 O14 C29 O15 12.0(10) . . . . ?
Zn3 O14 C29 C31 -165.0(4) . . . . ?
Zn3 O10 C27 O11 22.4(10) 1_545 . . . ?
Zn3 O10 C27 C26 -158.7(4) 1_545 . . . ?
Zn3 O2 C16 C15 177.2(5) 4_565 . . . ?
Zn3 O2 C16 O1 -4.4(10) 4_565 . . . ?
Zn1 O11 C27 O10 25.3(9) 4_556 . . . ?
Zn1 O11 C27 C26 -153.6(4) 4_556 . . . ?
Zn1 O15 C29 O14 24.4(11) 4_566 . . . ?
Zn1 O15 C29 C31 -158.7(5) 4_566 . . . ?
Zn1 O4 C18 O5 -111.0(7) . . . . ?
Zn1 O4 C18 C17 71.8(8) . . . . ?
Zn1 O2 C16 C15 21.5(12) . . . . ?
Zn1 O2 C16 O1 -160.1(7) . . . . ?
O5 C18 C17 C14 -65.1(8) . . . 3_665 ?
O5 C18 C17 C15 111.7(7) . . . . ?
O11 C27 C26 C24 36.4(9) . . . . ?
O11 C27 C26 C28 -143.0(6) . . . . ?
O16 C33 C32 C31 17.5(10) . . . . ?
O16 C33 C32 C30 -161.6(6) . . . 3_766 ?
O4 C18 C17 C14 112.4(7) . . . 3_665 ?
O4 C18 C17 C15 -70.8(9) . . . . ?
O10 C27 C26 C24 -142.5(7) . . . . ?
O10 C27 C26 C28 38.1(8) . . . . ?
O17 C33 C32 C31 -161.5(7) . . . . ?
O17 C33 C32 C30 19.4(10) . . . 3_766 ?
C27 C26 C28 C20 174.9(6) . . . . ?
C24 C26 C28 C20 -4.5(10) . . . . ?
C26 C24 C23 C21 -0.9(10) . . . . ?
C26 C24 C25 O13 -141.5(6) . . . . ?
C26 C24 C25 O12 41.3(10) . . . . ?
C21 C20 C28 C26 -2.7(9) . . . . ?
C21 C20 C19 O9 -171.7(6) . . . . ?
C21 C20 C19 O8 7.4(9) . . . . ?
N3 C39 C40 C45 -165.8(6) . . . . ?
N3 C39 C40 C41 12.3(10) . . . . ?
N3 C36 C35 C34 -0.5(15) . . . . ?
C20 C21 C23 C24 -6.2(10) . . . . ?
C20 C21 C22 O6 -120.2(7) . . . . ?
C20 C21 C22 O7 66.3(9) . . . . ?
C23 C24 C26 C27 -173.2(6) . . . . ?
C23 C24 C26 C28 6.2(10) . . . . ?
C23 C24 C25 O13 42.5(8) . . . . ?
C23 C24 C25 O12 -134.7(7) . . . . ?
C23 C21 C20 C28 7.8(9) . . . . ?
C23 C21 C20 C19 -166.6(6) . . . . ?
C23 C21 C22 O6 66.0(8) . . . . ?
C23 C21 C22 O7 -107.5(7) . . . . ?
C28 C20 C19 O9 13.9(9) . . . . ?
C28 C20 C19 O8 -167.1(6) . . . . ?
C29 C31 C30 C32 176.8(6) . . . 3_766 ?
C29 C31 C32 C33 4.2(10) . . . . ?
C29 C31 C32 C30 -176.6(6) . . . 3_766 ?
C25 C24 C26 C27 10.8(10) . . . . ?
C25 C24 C26 C28 -169.8(6) . . . . ?
C25 C24 C23 C21 175.3(6) . . . . ?
C19 C20 C28 C26 171.8(6) . . . . ?
C18 C17 C15 C14 -177.6(6) . . . . ?
C18 C17 C15 C16 -2.2(10) . . . . ?
C22 C21 C20 C28 -165.8(6) . . . . ?
C22 C21 C20 C19 19.7(10) . . . . ?
C22 C21 C23 C24 168.0(6) . . . . ?
C17 C14 C15 C17 0.8(11) 3_665 . . . ?
C17 C14 C15 C16 -175.0(6) 3_665 . . . ?
C17 C15 C16 O2 28.8(10) . . . . ?
C17 C15 C16 O1 -149.6(8) . . . . ?
C14 C17 C15 C14 -0.8(10) 3_665 . . . ?
C14 C17 C15 C16 174.6(6) 3_665 . . . ?
C14 C15 C16 O2 -155.7(7) . . . . ?
C14 C15 C16 O1 25.9(10) . . . . ?
C30 C31 C29 O15 -112.9(7) . . . . ?
C30 C31 C29 O14 64.3(8) . . . . ?
C30 C31 C32 C33 -178.9(6) . . . . ?
C30 C31 C32 C30 0.3(11) . . . 3_766 ?
C45 C44 C43 C46 -173.7(7) . . . . ?
C45 C44 C43 C42 1.0(11) . . . . ?
C45 C40 C41 C42 0.6(11) . . . . ?
C32 C31 C29 O15 64.0(9) . . . . ?
C32 C31 C29 O14 -118.7(7) . . . . ?
C32 C31 C30 C32 -0.3(11) . . . 3_766 ?
C11 C11 C10 C9 179.2(8) 3_655 . . . ?
C11 C11 C12 C13 -178.7(8) 3_655 . . . ?
C11 C10 C9 N2 -0.6(12) . . . . ?
C11 C12 C13 N2 -0.5(12) . . . . ?
C44 C45 C40 C39 178.3(7) . . . . ?
C44 C45 C40 C41 0.1(11) . . . . ?
C44 C43 C42 C41 -0.3(11) . . . . ?
C39 N3 C37 C38 -178.3(8) . . . . ?
C39 N3 C36 C35 178.6(8) . . . . ?
C39 C40 C41 C42 -177.5(7) . . . . ?
C10 C11 C12 C13 1.7(12) . . . . ?
C34 C34 C38 C37 178.3(9) 3_776 . . . ?
C34 C34 C35 C36 -177.9(10) 3_776 . . . ?
C34 C38 C37 N3 -0.2(15) . . . . ?
C40 C45 C44 C43 -0.9(10) . . . . ?
C40 C41 C42 C43 -0.5(11) . . . . ?
C5 C6 C7 C2 -1.5(13) . . . . ?
C5 C4 C3 C2 1.2(13) . . . . ?
C12 C11 C10 C9 -1.2(11) . . . . ?
C6 C5 C4 C3 -2.2(12) . . . . ?
C6 C5 C8 N2 -89.2(9) . . . . ?
C13 N2 C8 C5 74.9(9) . . . . ?
C13 N2 C9 C10 1.9(12) . . . . ?
C38 C34 C35 C36 -0.3(14) . . . . ?
C37 N3 C39 C40 -87.2(9) . . . . ?
C37 N3 C36 C35 1.0(13) . . . . ?
C36 N3 C39 C40 95.2(8) . . . . ?
C36 N3 C37 C38 -0.6(13) . . . . ?
C7 C2 C3 C4 -0.4(13) . . . . ?
C4 C5 C6 C7 2.3(12) . . . . ?
C4 C5 C8 N2 90.9(9) . . . . ?
C46 C43 C42 C41 174.5(7) . . . . ?
C8 N2 C13 C12 176.7(7) . . . . ?
C8 N2 C9 C10 -176.1(7) . . . . ?
C8 C5 C6 C7 -177.5(7) . . . . ?
C8 C5 C4 C3 177.6(7) . . . . ?
C1 C2 C7 C6 174.4(8) . . . . ?
C1 C2 C3 C4 -174.5(8) . . . . ?
C3 C2 C7 C6 0.6(13) . . . . ?
C9 N2 C13 C12 -1.3(12) . . . . ?
C9 N2 C8 C5 -107.1(8) . . . . ?
C35 C34 C38 C37 0.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210925zbl6_0m
_database_code_depnum_ccdc_archive 'CCDC 2098345'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.5771(17)
_cell_length_b                   8.0007(7)
_cell_length_c                   27.235(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.504(2)
_cell_angle_gamma                90
_cell_volume                     4047.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.256
_cell_measurement_theta_min      2.869
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8372.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5191
_reflns_number_total             9481
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 OW1(HW1A,HW1B)
2.b Rotating group:
 O4(H4A,H4B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C39(H39A,H39B)
2.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C22(H22), C28(H28), C33(H33), C7(H7), C6(H6), C45(H45), C41(H41),
 C3(H3), C4(H4), C37(H37), C38(H38), C42(H42), C44(H44), C9(H9), C13(H13),
 C35(H35), C36(H36), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.25271(3) 0.09901(6) 0.10921(2) 0.01381(13) Uani 1 1 d . . . . .
Zn02 Zn 0.25077(3) 0.09737(6) 0.39046(2) 0.01705(14) Uani 1 1 d . . . . .
Zn03 Zn 0.22503(3) -0.24234(7) 0.44982(2) 0.01818(14) Uani 1 1 d . . . . .
O12 O 0.20521(15) 0.7049(4) 0.37839(11) 0.0185(8) Uani 1 1 d . . . . .
O14 O 0.23616(17) 0.9401(4) 0.16371(11) 0.0224(8) Uani 1 1 d . . . . .
O1 O 0.68058(16) 0.0329(4) 0.44395(12) 0.0251(8) Uani 1 1 d . . . . .
O9 O 0.33339(16) 0.1051(4) 0.43641(12) 0.0239(8) Uani 1 1 d . . . . .
O6 O 0.15958(16) -0.0586(4) 0.57326(12) 0.0220(8) Uani 1 1 d . . . . .
O17 O 0.26809(16) 0.3054(4) 0.14591(12) 0.0208(8) Uani 1 1 d . . . . .
O10 O 0.23282(17) 0.2608(4) 0.34111(11) 0.0288(8) Uani 1 1 d . . . . .
O3 O 0.32647(16) -0.1656(4) 0.45744(12) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.18011(17) 0.0006(4) 0.43782(13) 0.0276(9) Uani 1 1 d . . . . .
O11 O 0.31130(17) 0.4476(4) 0.36992(12) 0.0261(8) Uani 1 1 d . . . . .
O5 O 0.17209(15) -0.2415(4) 0.51247(11) 0.0230(8) Uani 1 1 d . . . . .
O15 O 0.25623(18) 0.7060(4) 0.12139(12) 0.0288(9) Uani 1 1 d . . . . .
O13 O 0.27003(18) 0.9102(4) 0.34466(12) 0.0258(8) Uani 1 1 d . . . . .
O16 O 0.15684(17) 0.4106(4) 0.14357(12) 0.0297(9) Uani 1 1 d . . . . .
O2 O 0.59907(18) 0.1290(5) 0.39162(13) 0.0352(10) Uani 1 1 d . . . . .
N2 N 0.5524(2) 0.4719(5) 0.37705(15) 0.0229(10) Uani 1 1 d . . . . .
N3 N 0.0310(2) 0.6618(5) 0.11754(15) 0.0268(11) Uani 1 1 d . . . . .
O4 O 0.2514(2) -0.4858(4) 0.45801(13) 0.0472(11) Uani 1 1 d . . . . .
H4A H 0.2677 -0.5227 0.4310 0.071 Uiso 1 1 d GR . . . .
H4B H 0.2132 -0.5419 0.4628 0.071 Uiso 1 1 d GR . . . .
OW1 O 0.2466(2) -0.7219(5) 0.52333(13) 0.0514(12) Uani 1 1 d . . . . .
HW1A H 0.2523 -0.7003 0.5536 0.077 Uiso 1 1 d G . . . .
HW1B H 0.2733 -0.8037 0.5155 0.077 Uiso 1 1 d G . . . .
C17 C 0.4297(2) -0.0110(5) 0.48146(17) 0.0137(11) Uani 1 1 d . . . . .
C32 C 0.2180(3) 0.4039(6) 0.16039(17) 0.0154(11) Uani 1 1 d . . . . .
C15 C 0.5573(2) 0.0338(6) 0.46824(17) 0.0157(11) Uani 1 1 d . . . . .
C20 C 0.0686(2) -0.0610(5) 0.51404(17) 0.0149(11) Uani 1 1 d . . . . .
C21 C 0.0607(2) 0.0335(5) 0.47121(17) 0.0140(11) Uani 1 1 d . . . . .
O8 O 0.11734(19) 0.2172(5) 0.41648(16) 0.0652(15) Uani 1 1 d . . . . .
C30 C 0.2431(2) 0.7832(6) 0.15987(18) 0.0160(11) Uani 1 1 d . . . . .
C14 C 0.6164(3) 0.0688(6) 0.43149(18) 0.0191(12) Uani 1 1 d . . . . .
C16 C 0.4875(2) 0.0226(6) 0.45066(17) 0.0190(11) Uani 1 1 d . . . . .
H16 H 0.4788 0.0379 0.4173 0.023 Uiso 1 1 calc R . . . .
C27 C 0.2400(2) 0.7696(6) 0.34330(16) 0.0153(10) Uani 1 1 d . . . . .
C22 C -0.0074(2) 0.0902(6) 0.45763(16) 0.0172(11) Uani 1 1 d . . . . .
H22 H -0.0125 0.1500 0.4285 0.021 Uiso 1 1 calc R . . . .
C18 C 0.3567(2) -0.0268(6) 0.45752(17) 0.0169(11) Uani 1 1 d . . . . .
C19 C 0.1390(2) -0.1248(6) 0.53406(18) 0.0180(11) Uani 1 1 d . . . . .
C28 C 0.2395(2) 0.7631(5) 0.25205(16) 0.0145(10) Uani 1 1 d . . . . .
H28 H 0.2380 0.8793 0.2530 0.017 Uiso 1 1 calc R . . . .
C26 C 0.2439(2) 0.6743(6) 0.29581(17) 0.0152(11) Uani 1 1 d . . . . .
C29 C 0.2372(2) 0.6823(5) 0.20687(17) 0.0143(11) Uani 1 1 d . . . . .
C31 C 0.2367(2) 0.5076(6) 0.20520(17) 0.0135(11) Uani 1 1 d . . . . .
C33 C 0.2459(2) 0.4200(5) 0.24912(18) 0.0161(10) Uani 1 1 d . . . . .
H33 H 0.2491 0.3040 0.2482 0.019 Uiso 1 1 calc R . . . .
C24 C 0.2666(3) 0.3987(6) 0.33930(18) 0.0184(11) Uani 1 1 d . . . . .
C40 C 0.0117(3) 0.8919(7) 0.17683(18) 0.0268(12) Uani 1 1 d . . . . .
C34 C 0.0067(3) 0.5361(6) 0.02467(18) 0.0231(12) Uani 1 1 d . . . . .
C8 C 0.5755(3) 0.4547(6) 0.32579(18) 0.0268(13) Uani 1 1 d . . . . .
H8A H 0.5413 0.3849 0.3082 0.032 Uiso 1 1 calc R . . . .
H8B H 0.6219 0.3992 0.3252 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2506(2) 0.5007(5) 0.29419(17) 0.0141(11) Uani 1 1 d . . . . .
C11 C 0.5110(3) 0.4949(6) 0.47403(18) 0.0256(13) Uani 1 1 d . . . . .
C7 C 0.5906(2) 0.7645(7) 0.22194(18) 0.0294(13) Uani 1 1 d . . . . .
H7 H 0.5936 0.7606 0.1879 0.035 Uiso 1 1 calc R . . . .
C23 C 0.1225(3) 0.0876(6) 0.43931(18) 0.0223(12) Uani 1 1 d . . . . .
C5 C 0.5814(2) 0.6216(6) 0.29979(19) 0.0239(12) Uani 1 1 d . . . . .
C6 C 0.5865(2) 0.6182(7) 0.24894(19) 0.0262(12) Uani 1 1 d . . . . .
H6 H 0.5871 0.5158 0.2328 0.031 Uiso 1 1 calc R . . . .
C43 C -0.0453(3) 1.2045(7) 0.19576(19) 0.0306(14) Uani 1 1 d . . . . .
C45 C 0.0515(3) 1.0352(7) 0.16856(19) 0.0340(14) Uani 1 1 d . . . . .
H45 H 0.0980 1.0256 0.1565 0.041 Uiso 1 1 calc R . . . .
C41 C -0.0580(3) 0.9081(7) 0.19413(19) 0.0330(14) Uani 1 1 d . . . . .
H41 H -0.0857 0.8130 0.1995 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5900(3) 0.9154(7) 0.2460(2) 0.0326(14) Uani 1 1 d . . . . .
C3 C 0.5863(3) 0.9214(7) 0.2969(2) 0.0341(14) Uani 1 1 d . . . . .
H3 H 0.5866 1.0238 0.3131 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5822(2) 0.7744(6) 0.32330(19) 0.0294(13) Uani 1 1 d . . . . .
H4 H 0.5800 0.7784 0.3574 0.035 Uiso 1 1 calc R . . . .
C37 C 0.0840(3) 0.6595(6) 0.0850(2) 0.0309(14) Uani 1 1 d . . . . .
H37 H 0.1291 0.7012 0.0937 0.037 Uiso 1 1 calc R . . . .
N4 N -0.0855(2) 1.4988(6) 0.2226(2) 0.0505(15) Uani 1 1 d . . . . .
C38 C 0.0729(3) 0.5966(6) 0.03883(19) 0.0304(13) Uani 1 1 d . . . . .
H38 H 0.1108 0.5948 0.0167 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0447(3) 0.7229(6) 0.16869(18) 0.0321(14) Uani 1 1 d . . . . .
H39A H 0.0961 0.7292 0.1746 0.039 Uiso 1 1 calc R . . . .
H39B H 0.0246 0.6439 0.1919 0.039 Uiso 1 1 calc R . . . .
C42 C -0.0865(3) 1.0627(7) 0.2033(2) 0.0378(15) Uani 1 1 d . . . . .
H42 H -0.1334 1.0724 0.2146 0.045 Uiso 1 1 calc R . . . .
C44 C 0.0239(3) 1.1913(7) 0.1777(2) 0.0381(15) Uani 1 1 d . . . . .
H44 H 0.0513 1.2865 0.1718 0.046 Uiso 1 1 calc R . . . .
N1 N 0.5838(3) 1.1941(7) 0.1992(2) 0.0628(17) Uani 1 1 d . . . . .
C9 C 0.4832(3) 0.4586(7) 0.3886(2) 0.0372(15) Uani 1 1 d . . . . .
H9 H 0.4492 0.4405 0.3639 0.045 Uiso 1 1 calc R . . . .
C13 C 0.6014(3) 0.4961(7) 0.4126(2) 0.0370(15) Uani 1 1 d . . . . .
H13 H 0.6497 0.5048 0.4044 0.044 Uiso 1 1 calc R . . . .
C1 C 0.5888(3) 1.0691(8) 0.2191(2) 0.0431(16) Uani 1 1 d . . . . .
C35 C -0.0478(3) 0.5442(6) 0.0594(2) 0.0307(14) Uani 1 1 d . . . . .
H35 H -0.0938 0.5069 0.0513 0.037 Uiso 1 1 calc R . . . .
C36 C -0.0345(3) 0.6063(7) 0.1052(2) 0.0368(14) Uani 1 1 d . . . . .
H36 H -0.0714 0.6100 0.1281 0.044 Uiso 1 1 calc R . . . .
C46 C -0.0705(3) 1.3667(8) 0.2097(2) 0.0376(15) Uani 1 1 d . . . . .
C10 C 0.4615(3) 0.4711(8) 0.4362(2) 0.0420(16) Uani 1 1 d . . . . .
H10 H 0.4127 0.4637 0.4434 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5823(3) 0.5083(7) 0.4604(2) 0.0374(15) Uani 1 1 d . . . . .
H12 H 0.6175 0.5260 0.4843 0.045 Uiso 1 1 calc R . . . .


_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
Zn01 O14 1.980(3) 1_545 ?
Zn01 O1 1.986(3) 2_655 ?
Zn01 O6 2.007(3) 4 ?
Zn01 O17 1.950(3) . ?
Zn02 O9 1.973(3) . ?
Zn02 O10 1.903(3) . ?
Zn02 O7 2.004(3) . ?
Zn02 O13 1.984(3) 1_545 ?
Zn03 O12 2.021(3) 1_545 ?
Zn03 O3 1.991(3) . ?
Zn03 O7 2.140(3) . ?
Zn03 O5 1.977(3) . ?
Zn03 O4 2.020(3) . ?
O12 Zn03 2.021(3) 1_565 ?
O12 C27 1.268(5) . ?
O14 Zn01 1.980(3) 1_565 ?
O14 C30 1.267(5) . ?
O1 Zn01 1.986(3) 2_655 ?
O1 C14 1.269(5) . ?
O9 C18 1.276(5) . ?
O6 Zn01 2.007(3) 4_556 ?
O6 C19 1.249(5) . ?
O17 C32 1.284(5) . ?
O10 C24 1.270(5) . ?
O3 C18 1.243(5) . ?
O7 C23 1.277(5) . ?
O11 C24 1.236(5) . ?
O5 C19 1.266(5) . ?
O15 C30 1.242(5) . ?
O13 Zn02 1.984(3) 1_565 ?
O13 C27 1.257(5) . ?
O16 C32 1.223(5) . ?
O2 C14 1.229(5) . ?
N2 C8 1.471(6) . ?
N2 C9 1.330(6) . ?
N2 C13 1.337(6) . ?
N3 C37 1.331(6) . ?
N3 C39 1.496(6) . ?
N3 C36 1.335(6) . ?
C17 C15 1.401(6) 3_656 ?
C17 C16 1.394(6) . ?
C17 C18 1.506(6) . ?
C32 C31 1.513(6) . ?
C15 C17 1.401(6) 3_656 ?
C15 C14 1.518(6) . ?
C15 C16 1.382(6) . ?
C20 C21 1.396(6) . ?
C20 C22 1.399(6) 3_556 ?
C20 C19 1.503(6) . ?
C21 C22 1.391(6) . ?
C21 C23 1.509(6) . ?
O8 C23 1.213(5) . ?
C30 C29 1.518(6) . ?
C27 C26 1.504(6) . ?
C22 C20 1.399(6) 3_556 ?
C28 C26 1.390(6) . ?
C28 C29 1.390(6) . ?
C26 C25 1.395(6) . ?
C29 C31 1.398(6) . ?
C31 C33 1.396(6) . ?
C33 C25 1.389(6) . ?
C24 C25 1.502(6) . ?
C40 C45 1.384(7) . ?
C40 C41 1.389(7) . ?
C40 C39 1.502(7) . ?
C34 C34 1.482(9) 3_565 ?
C34 C38 1.373(6) . ?
C34 C35 1.394(7) . ?
C8 C5 1.516(6) . ?
C11 C11 1.478(9) 3_666 ?
C11 C10 1.388(7) . ?
C11 C12 1.383(6) . ?
C7 C6 1.385(7) . ?
C7 C2 1.375(7) . ?
C5 C6 1.389(7) . ?
C5 C4 1.380(7) . ?
C43 C42 1.385(7) . ?
C43 C44 1.385(7) . ?
C43 C46 1.432(8) . ?
C45 C44 1.374(7) . ?
C41 C42 1.369(7) . ?
C2 C3 1.388(7) . ?
C2 C1 1.432(8) . ?
C3 C4 1.381(7) . ?
C37 C38 1.368(7) . ?
N4 C46 1.149(7) . ?
N1 C1 1.140(7) . ?
C9 C10 1.365(7) . ?
C13 C12 1.355(7) . ?
C35 C36 1.362(7) . ?

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
O14 Zn01 O1 118.52(13) 1_545 2_655 ?
O14 Zn01 O6 97.08(13) 1_545 4 ?
O1 Zn01 O6 98.18(13) 2_655 4 ?
O17 Zn01 O14 100.50(13) . 1_545 ?
O17 Zn01 O1 120.65(13) . 2_655 ?
O17 Zn01 O6 120.56(13) . 4 ?
O9 Zn02 O7 96.56(14) . . ?
O9 Zn02 O13 106.20(14) . 1_545 ?
O10 Zn02 O9 123.85(14) . . ?
O10 Zn02 O7 127.47(14) . . ?
O10 Zn02 O13 96.10(14) . 1_545 ?
O13 Zn02 O7 103.65(13) 1_545 . ?
O12 Zn03 O7 88.58(13) 1_545 . ?
O3 Zn03 O12 109.21(13) . 1_545 ?
O3 Zn03 O7 95.92(12) . . ?
O3 Zn03 O4 93.31(15) . . ?
O5 Zn03 O12 138.04(13) . 1_545 ?
O5 Zn03 O3 112.74(13) . . ?
O5 Zn03 O7 86.13(13) . . ?
O5 Zn03 O4 91.70(14) . . ?
O4 Zn03 O12 86.96(14) . 1_545 ?
O4 Zn03 O7 170.65(15) . . ?
C27 O12 Zn03 123.4(3) . 1_565 ?
C30 O14 Zn01 123.9(3) . 1_565 ?
C14 O1 Zn01 109.6(3) . 2_655 ?
C18 O9 Zn02 121.2(3) . . ?
C19 O6 Zn01 127.2(3) . 4_556 ?
C32 O17 Zn01 125.1(3) . . ?
C24 O10 Zn02 122.7(3) . . ?
C18 O3 Zn03 134.6(3) . . ?
Zn02 O7 Zn03 101.09(13) . . ?
C23 O7 Zn02 111.3(3) . . ?
C23 O7 Zn03 144.7(3) . . ?
C19 O5 Zn03 130.6(3) . . ?
C27 O13 Zn02 127.7(3) . 1_565 ?
C9 N2 C8 120.6(4) . . ?
C9 N2 C13 119.5(5) . . ?
C13 N2 C8 119.9(4) . . ?
C37 N3 C39 120.3(4) . . ?
C37 N3 C36 120.4(5) . . ?
C36 N3 C39 119.3(4) . . ?
C15 C17 C18 124.0(4) 3_656 . ?
C16 C17 C15 119.1(4) . 3_656 ?
C16 C17 C18 116.8(4) . . ?
O17 C32 C31 115.0(4) . . ?
O16 C32 O17 125.8(4) . . ?
O16 C32 C31 118.9(4) . . ?
C17 C15 C14 123.4(4) 3_656 . ?
C16 C15 C17 118.9(4) . 3_656 ?
C16 C15 C14 117.7(4) . . ?
C21 C20 C22 118.2(4) . 3_556 ?
C21 C20 C19 124.8(4) . . ?
C22 C20 C19 116.9(4) 3_556 . ?
C20 C21 C23 124.2(4) . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 C23 116.6(4) . . ?
O14 C30 C29 116.7(4) . . ?
O15 C30 O14 125.7(4) . . ?
O15 C30 C29 117.6(4) . . ?
O1 C14 C15 117.7(4) . . ?
O2 C14 O1 124.3(4) . . ?
O2 C14 C15 118.0(4) . . ?
C15 C16 C17 122.0(4) . . ?
O12 C27 C26 118.1(4) . . ?
O13 C27 O12 124.9(4) . . ?
O13 C27 C26 117.0(4) . . ?
C21 C22 C20 122.7(4) . 3_556 ?
O9 C18 C17 115.2(4) . . ?
O3 C18 O9 125.9(4) . . ?
O3 C18 C17 118.7(4) . . ?
O6 C19 O5 124.3(4) . . ?
O6 C19 C20 115.2(4) . . ?
O5 C19 C20 120.5(4) . . ?
C26 C28 C29 121.5(4) . . ?
C28 C26 C27 118.4(4) . . ?
C28 C26 C25 119.1(4) . . ?
C25 C26 C27 122.5(4) . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 C31 119.6(4) . . ?
C31 C29 C30 120.3(4) . . ?
C29 C31 C32 125.1(4) . . ?
C33 C31 C32 116.2(4) . . ?
C33 C31 C29 118.3(4) . . ?
C25 C33 C31 122.0(4) . . ?
O10 C24 C25 114.2(4) . . ?
O11 C24 O10 125.3(5) . . ?
O11 C24 C25 120.4(4) . . ?
C45 C40 C41 118.7(5) . . ?
C45 C40 C39 120.2(5) . . ?
C41 C40 C39 121.1(5) . . ?
C38 C34 C34 122.4(6) . 3_565 ?
C38 C34 C35 116.6(5) . . ?
C35 C34 C34 121.0(6) . 3_565 ?
N2 C8 C5 112.6(4) . . ?
C26 C25 C24 122.2(4) . . ?
C33 C25 C26 119.1(4) . . ?
C33 C25 C24 118.7(4) . . ?
C10 C11 C11 122.1(6) . 3_666 ?
C12 C11 C11 121.7(6) . 3_666 ?
C12 C11 C10 116.2(5) . . ?
C2 C7 C6 119.2(5) . . ?
O7 C23 C21 120.3(4) . . ?
O8 C23 O7 120.8(5) . . ?
O8 C23 C21 118.9(4) . . ?
C6 C5 C8 117.0(5) . . ?
C4 C5 C8 124.3(5) . . ?
C4 C5 C6 118.7(5) . . ?
C7 C6 C5 121.1(5) . . ?
C42 C43 C46 121.3(5) . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 C46 118.0(5) . . ?
C44 C45 C40 121.5(5) . . ?
C42 C41 C40 120.7(5) . . ?
C7 C2 C3 120.5(5) . . ?
C7 C2 C1 120.6(6) . . ?
C3 C2 C1 118.8(6) . . ?
C4 C3 C2 119.6(5) . . ?
C5 C4 C3 120.9(5) . . ?
N3 C37 C38 120.7(5) . . ?
C37 C38 C34 121.0(5) . . ?
N3 C39 C40 111.4(4) . . ?
C41 C42 C43 119.8(5) . . ?
C45 C44 C43 118.9(5) . . ?
N2 C9 C10 120.9(5) . . ?
N2 C13 C12 121.5(5) . . ?
N1 C1 C2 175.4(7) . . ?
C36 C35 C34 120.7(5) . . ?
N3 C36 C35 120.6(5) . . ?
N4 C46 C43 174.6(6) . . ?
C9 C10 C11 121.0(5) . . ?
C13 C12 C11 120.8(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O11 0.85 1.87 2.707(5) 166.5 1_545
OW1 HW1A O15 0.85 1.85 2.678(5) 165.9 4_556

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210719zbl1_0m
_database_code_depnum_ccdc_archive 'CCDC 2124977'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-11-28 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.5787(17)
_cell_length_b                   8.0072(8)
_cell_length_c                   27.240(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.531(2)
_cell_angle_gamma                90
_cell_volume                     4052.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.590
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5732
_reflns_number_total             9427
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.5055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H3A \\sim Zn1-H3B
 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B), OW1(HW1A,HW1B)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C33(H33), C23(H23), C17(H17), C6(H6), C39(H39), C7(H7), C45(H45),
 C46(H46), C37(H37), C4(H4), C3(H3), C13(H13), C40(H40), C42(H42), C43(H43),
 C9(H9), C36(H36), C12(H12), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn3 Zn 0.24726(2) 0.59909(6) 0.89077(2) 0.01407(11) Uani 1 1 d . . . . .
Zn2 Zn 0.24930(2) 0.59725(6) 0.60962(2) 0.01591(12) Uani 1 1 d . . . . .
Zn1 Zn 0.27513(2) 0.25764(6) 0.55023(2) 0.01678(11) Uani 1 1 d D . . . .
O12 O 0.29493(14) 1.2050(3) 0.62163(8) 0.0194(6) Uani 1 1 d . . . . .
O5 O 0.34035(14) 0.4411(3) 0.42636(9) 0.0211(6) Uani 1 1 d . . . . .
O14 O 0.26368(15) 1.4398(3) 0.83629(9) 0.0227(7) Uani 1 1 d . . . . .
O17 O 0.23158(14) 0.8044(3) 0.85419(9) 0.0213(7) Uani 1 1 d . . . . .
O10 O 0.26683(14) 0.7607(4) 0.65896(9) 0.0263(7) Uani 1 1 d . . . . .
O1 O 0.18074(14) 0.4670(4) 0.44377(9) 0.0248(7) Uani 1 1 d . . . . .
O9 O 0.16681(14) 0.6054(4) 0.56348(9) 0.0241(7) Uani 1 1 d . . . . .
O7 O 0.31993(14) 0.5005(4) 0.56213(10) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.32824(13) 0.2581(4) 0.48760(8) 0.0227(6) Uani 1 1 d . . . . .
O11 O 0.18876(15) 0.9480(4) 0.62980(9) 0.0254(7) Uani 1 1 d . . . . .
O13 O 0.23005(15) 1.4096(3) 0.65549(9) 0.0244(7) Uani 1 1 d . . . . .
O16 O 0.34282(15) 0.9105(4) 0.85663(10) 0.0304(7) Uani 1 1 d . . . . .
O8 O 0.17371(14) 0.3344(4) 0.54235(9) 0.0231(7) Uani 1 1 d . . . . .
O15 O 0.24376(16) 1.2063(4) 0.87832(9) 0.0288(7) Uani 1 1 d . . . . .
O2 O 0.09916(15) 0.3707(4) 0.39190(10) 0.0351(8) Uani 1 1 d . . . . .
O3 O 0.2500(2) 0.0150(4) 0.54277(11) 0.0452(9) Uani 1 1 d G . . . .
H3A H 0.251613 -0.046752 0.517378 0.068 Uiso 1 1 d DG U . . .
H3B H 0.228128 -0.043768 0.563899 0.068 Uiso 1 1 d DG U . . .
OW1 O 0.2535(2) -0.2221(5) 0.47653(11) 0.0515(10) Uani 1 1 d G . . . .
HW1A H 0.235770 -0.316013 0.484484 0.077 Uiso 1 1 d G U . . .
HW1B H 0.245185 -0.203597 0.446311 0.077 Uiso 1 1 d G U . . .
N2 N 0.05252(18) 0.0272(4) 0.37727(12) 0.0242(8) Uani 1 1 d . . . . .
C29 C 0.26236(19) 1.1812(5) 0.79340(12) 0.0122(8) Uani 1 1 d . . . . .
C32 C 0.2815(2) 0.9032(5) 0.83983(13) 0.0161(9) Uani 1 1 d . . . . .
C26 C 0.2563(2) 1.1739(5) 0.70401(13) 0.0153(9) Uani 1 1 d . . . . .
C25 C 0.24910(19) 1.0008(5) 0.70586(13) 0.0150(9) Uani 1 1 d . . . . .
N4 N 0.46877(19) 1.1619(5) 0.88244(11) 0.0256(8) Uani 1 1 d . . . . .
C28 C 0.26052(18) 1.2626(5) 0.74817(12) 0.0142(8) Uani 1 1 d . . . . .
H28 H 0.262121 1.378665 0.747351 0.017 Uiso 1 1 calc R U . . .
C31 C 0.26322(19) 1.0069(5) 0.79477(13) 0.0146(8) Uani 1 1 d . . . . .
C27 C 0.25963(19) 1.2694(5) 0.65667(13) 0.0161(9) Uani 1 1 d . . . . .
C24 C 0.2330(2) 0.8987(5) 0.66066(13) 0.0182(9) Uani 1 1 d . . . . .
C33 C 0.2538(2) 0.9188(5) 0.75091(13) 0.0165(8) Uani 1 1 d . . . . .
H33 H 0.250557 0.802986 0.751789 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2568(2) 1.2818(5) 0.83986(13) 0.0160(9) Uani 1 1 d . . . . .
C14 C 0.3604(2) 0.3767(5) 0.46603(13) 0.0182(9) Uani 1 1 d . . . . .
C15 C 0.43168(19) 0.4400(5) 0.48591(13) 0.0139(8) Uani 1 1 d . . . . .
C20 C 0.0578(2) 0.4657(5) 0.46827(13) 0.0164(9) Uani 1 1 d . . . . .
C21 C 0.0704(2) 0.4891(5) 0.51891(13) 0.0162(9) Uani 1 1 d . . . . .
C22 C 0.1431(2) 0.4742(5) 0.54256(13) 0.0184(9) Uani 1 1 d . . . . .
C19 C 0.1162(2) 0.4307(5) 0.43171(14) 0.0202(9) Uani 1 1 d . . . . .
O6 O 0.38253(18) 0.7173(5) 0.58346(13) 0.0624(12) Uani 1 1 d . . . . .
C16 C 0.4395(2) 0.5331(5) 0.52882(13) 0.0170(9) Uani 1 1 d . . . . .
C23 C 0.0127(2) 0.5238(5) 0.54908(13) 0.0180(9) Uani 1 1 d . . . . .
H23 H 0.021488 0.540886 0.582371 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4936(2) 1.0360(5) 0.97520(13) 0.0217(10) Uani 1 1 d . . . . .
C17 C 0.5073(2) 0.5920(5) 0.54234(13) 0.0189(9) Uani 1 1 d . . . . .
H17 H 0.512252 0.654487 0.570955 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3780(2) 0.5886(5) 0.56049(13) 0.0199(9) Uani 1 1 d . . . . .
C6 C 0.0862(2) -0.1180(6) 0.24849(14) 0.0261(10) Uani 1 1 d . . . . .
H6 H 0.086252 -0.015743 0.232332 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0813(2) -0.1215(6) 0.29948(15) 0.0235(10) Uani 1 1 d . . . . .
C38 C 0.4884(2) 1.3929(6) 0.82324(14) 0.0258(10) Uani 1 1 d . . . . .
C11 C 0.0112(2) 0.0047(5) 0.47366(14) 0.0244(10) Uani 1 1 d . . . . .
C35 C 0.5450(2) 1.7041(6) 0.80423(15) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.0752(2) 0.0448(6) 0.32577(14) 0.0299(11) Uani 1 1 d . . . . .
H8A H 0.121532 0.100684 0.325003 0.036 Uiso 1 1 calc R U . . .
H8B H 0.040758 0.114493 0.308370 0.036 Uiso 1 1 calc R U . . .
N3 N 0.5855(2) 1.9969(6) 0.77725(17) 0.0491(12) Uani 1 1 d . . . . .
C39 C 0.5579(2) 1.4077(6) 0.80582(15) 0.0330(11) Uani 1 1 d . . . . .
H39 H 0.585096 1.312286 0.800160 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0909(2) -0.2622(6) 0.22171(15) 0.0292(10) Uani 1 1 d . . . . .
H7 H 0.094512 -0.258398 0.187703 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4268(2) 1.0971(6) 0.96128(15) 0.0294(11) Uani 1 1 d . . . . .
H45 H 0.389112 1.096066 0.983488 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4159(2) 1.1596(6) 0.91470(15) 0.0295(11) Uani 1 1 d . . . . .
H46 H 0.370851 1.200756 0.905789 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4478(2) 1.5355(6) 0.83167(15) 0.0333(12) Uani 1 1 d . . . . .
H37 H 0.401312 1.525944 0.843782 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0817(2) -0.2740(6) 0.32330(15) 0.0311(11) Uani 1 1 d . . . . .
H4 H 0.078957 -0.276884 0.357356 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5704(2) 1.8666(7) 0.79028(17) 0.0360(12) Uani 1 1 d . . . . .
C3 C 0.0863(2) -0.4223(6) 0.29743(16) 0.0340(11) Uani 1 1 d . . . . .
H3 H 0.086797 -0.524419 0.313706 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1019(2) 0.0021(6) 0.41215(16) 0.0364(12) Uani 1 1 d . . . . .
H13 H 0.150039 -0.008377 0.403670 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5868(2) 1.5626(6) 0.79683(16) 0.0354(12) Uani 1 1 d . . . . .
H40 H 0.633907 1.572614 0.785914 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5348(2) 1.1068(6) 0.89472(15) 0.0346(12) Uani 1 1 d . . . . .
H42 H 0.571581 1.110539 0.871861 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0901(2) -0.4149(6) 0.24631(16) 0.0321(11) Uani 1 1 d . . . . .
C43 C 0.5481(2) 1.0449(6) 0.94092(15) 0.0302(11) Uani 1 1 d . . . . .
H43 H 0.594108 1.008540 0.949291 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4549(2) 1.2230(6) 0.83158(14) 0.0307(11) Uani 1 1 d . . . . .
H41A H 0.403394 1.229979 0.825832 0.037 Uiso 1 1 calc R U . . .
H41B H 0.474550 1.143959 0.808288 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0170(2) 0.0412(7) 0.38844(16) 0.0379(13) Uani 1 1 d . . . . .
H9 H -0.050803 0.059701 0.363659 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4759(2) 1.6899(6) 0.82218(15) 0.0366(12) Uani 1 1 d . . . . .
H36 H 0.448635 1.785182 0.827804 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0824(2) -0.0086(6) 0.46069(16) 0.0389(13) Uani 1 1 d . . . . .
H12 H 0.117518 -0.024735 0.484800 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0388(2) 0.0286(7) 0.43609(16) 0.0411(13) Uani 1 1 d . . . . .
H10 H -0.087481 0.035982 0.443403 0.049 Uiso 1 1 calc R U . . .
N1 N 0.0840(3) -0.6952(6) 0.19915(18) 0.0642(15) Uani 1 1 d . . . . .
C1 C 0.0884(3) -0.5711(7) 0.21909(18) 0.0407(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 O5 2.001(3) 4_566 ?
Zn3 O14 1.983(3) 1_545 ?
Zn3 O17 1.943(3) . ?
Zn3 O1 1.981(3) 4_566 ?
Zn2 O10 1.902(3) . ?
Zn2 O9 1.974(3) . ?
Zn2 O7 2.007(3) . ?
Zn2 O13 1.989(3) 1_545 ?
Zn1 O12 2.021(2) 1_545 ?
Zn1 O7 2.138(3) . ?
Zn1 O4 1.979(2) . ?
Zn1 O8 1.992(3) . ?
Zn1 O3 2.008(3) . ?
O12 C27 1.272(4) . ?
O5 C14 1.251(4) . ?
O14 C30 1.275(4) . ?
O17 C32 1.284(4) . ?
O10 C24 1.272(5) . ?
O1 C19 1.273(4) . ?
O9 C22 1.272(5) . ?
O7 C18 1.290(4) . ?
O4 C14 1.269(4) . ?
O11 C24 1.235(4) . ?
O13 C27 1.250(4) . ?
O16 C32 1.224(4) . ?
O8 C22 1.255(5) . ?
O15 C30 1.236(4) . ?
O2 C19 1.225(4) . ?
O3 H3A 0.8508 . ?
O3 H3B 0.8501 . ?
OW1 HW1A 0.8494 . ?
OW1 HW1B 0.8491 . ?
N2 C8 1.475(5) . ?
N2 C13 1.330(5) . ?
N2 C9 1.334(5) . ?
C29 C28 1.394(5) . ?
C29 C31 1.396(5) . ?
C29 C30 1.505(5) . ?
C32 C31 1.518(5) . ?
C26 C25 1.394(5) . ?
C26 C28 1.399(5) . ?
C26 C27 1.501(5) . ?
C25 C24 1.506(5) . ?
C25 C33 1.394(5) . ?
N4 C46 1.324(5) . ?
N4 C42 1.342(5) . ?
N4 C41 1.490(5) . ?
C28 H28 0.9300 . ?
C31 C33 1.397(5) . ?
C33 H33 0.9300 . ?
C14 C15 1.513(5) . ?
C15 C16 1.393(5) . ?
C15 C17 1.399(5) 3_666 ?
C20 C21 1.410(5) . ?
C20 C19 1.506(5) . ?
C20 C23 1.391(5) 3_566 ?
C21 C22 1.496(5) . ?
C21 C23 1.385(5) . ?
O6 C18 1.208(5) . ?
C16 C17 1.393(5) . ?
C16 C18 1.505(5) . ?
C23 H23 0.9300 . ?
C44 C44 1.486(8) 3_677 ?
C44 C45 1.383(6) . ?
C44 C43 1.385(5) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.393(5) . ?
C6 C7 1.369(6) . ?
C5 C8 1.517(6) . ?
C5 C4 1.382(6) . ?
C38 C39 1.384(5) . ?
C38 C37 1.389(6) . ?
C38 C41 1.514(6) . ?
C11 C11 1.500(7) 3_556 ?
C11 C12 1.376(5) . ?
C11 C10 1.390(6) . ?
C35 C34 1.437(7) . ?
C35 C40 1.390(6) . ?
C35 C36 1.381(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N3 C34 1.139(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.394(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.396(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(5) . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.373(6) . ?
C2 C1 1.454(7) . ?
C43 H43 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.367(6) . ?
C36 H36 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
N1 C1 1.135(6) . ?

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
O14 Zn3 O5 96.95(11) 1_545 4_566 ?
O17 Zn3 O5 120.61(11) . 4_566 ?
O17 Zn3 O14 100.59(11) . 1_545 ?
O17 Zn3 O1 120.55(11) . 4_566 ?
O1 Zn3 O5 98.41(11) 4_566 4_566 ?
O1 Zn3 O14 118.36(12) 4_566 1_545 ?
O10 Zn2 O9 123.65(12) . . ?
O10 Zn2 O7 127.77(12) . . ?
O10 Zn2 O13 96.12(12) . 1_545 ?
O9 Zn2 O7 96.36(11) . . ?
O9 Zn2 O13 106.38(12) . 1_545 ?
O13 Zn2 O7 103.62(11) 1_545 . ?
O12 Zn1 O7 88.66(11) 1_545 . ?
O4 Zn1 O12 137.94(11) . 1_545 ?
O4 Zn1 O7 86.13(11) . . ?
O4 Zn1 O8 112.67(11) . . ?
O4 Zn1 O3 91.81(12) . . ?
O8 Zn1 O12 109.38(10) . 1_545 ?
O8 Zn1 O7 95.87(11) . . ?
O8 Zn1 O3 93.98(14) . . ?
O3 Zn1 O12 86.30(12) . 1_545 ?
O3 Zn1 O7 169.98(14) . . ?
C27 O12 Zn1 123.2(2) . 1_565 ?
C14 O5 Zn3 127.0(3) . 4_565 ?
C30 O14 Zn3 124.4(2) . 1_565 ?
C32 O17 Zn3 124.9(3) . . ?
C24 O10 Zn2 122.8(3) . . ?
C19 O1 Zn3 110.1(2) . 4_565 ?
C22 O9 Zn2 121.4(3) . . ?
Zn2 O7 Zn1 101.13(11) . . ?
C18 O7 Zn2 111.3(3) . . ?
C18 O7 Zn1 144.7(3) . . ?
C14 O4 Zn1 129.9(3) . . ?
C27 O13 Zn2 127.8(2) . 1_565 ?
C22 O8 Zn1 134.6(3) . . ?
Zn1 O3 H3A 129.4 . . ?
Zn1 O3 H3B 125.4 . . ?
H3A O3 H3B 104.4 . . ?
HW1A OW1 HW1B 109.6 . . ?
C13 N2 C8 119.5(4) . . ?
C13 N2 C9 120.8(4) . . ?
C9 N2 C8 119.7(3) . . ?
C28 C29 C31 119.4(3) . . ?
C28 C29 C30 119.5(3) . . ?
C31 C29 C30 120.9(3) . . ?
O17 C32 C31 115.2(3) . . ?
O16 C32 O17 126.0(4) . . ?
O16 C32 C31 118.5(3) . . ?
C25 C26 C28 118.6(3) . . ?
C25 C26 C27 122.9(3) . . ?
C28 C26 C27 118.6(3) . . ?
C26 C25 C24 121.9(3) . . ?
C33 C25 C26 119.7(3) . . ?
C33 C25 C24 118.3(3) . . ?
C46 N4 C42 120.7(4) . . ?
C46 N4 C41 119.9(4) . . ?
C42 N4 C41 119.3(3) . . ?
C29 C28 C26 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C26 C28 H28 119.2 . . ?
C29 C31 C32 124.8(3) . . ?
C29 C31 C33 118.7(3) . . ?
C33 C31 C32 116.2(3) . . ?
O12 C27 C26 117.6(3) . . ?
O13 C27 O12 125.1(3) . . ?
O13 C27 C26 117.3(3) . . ?
O10 C24 C25 114.1(3) . . ?
O11 C24 O10 125.3(4) . . ?
O11 C24 C25 120.6(4) . . ?
C25 C33 C31 121.5(3) . . ?
C25 C33 H33 119.3 . . ?
C31 C33 H33 119.3 . . ?
O14 C30 C29 117.3(3) . . ?
O15 C30 O14 124.8(3) . . ?
O15 C30 C29 117.8(3) . . ?
O5 C14 O4 124.8(4) . . ?
O5 C14 C15 115.1(3) . . ?
O4 C14 C15 120.0(3) . . ?
C16 C15 C14 124.3(3) . . ?
C16 C15 C17 118.8(3) . 3_666 ?
C17 C15 C14 116.9(3) 3_666 . ?
C21 C20 C19 123.9(3) . . ?
C23 C20 C21 118.1(3) 3_566 . ?
C23 C20 C19 118.0(3) 3_566 . ?
C20 C21 C22 123.5(3) . . ?
C23 C21 C20 119.0(3) . . ?
C23 C21 C22 117.5(3) . . ?
O9 C22 C21 115.7(4) . . ?
O8 C22 O9 125.7(4) . . ?
O8 C22 C21 118.4(4) . . ?
O1 C19 C20 118.0(3) . . ?
O2 C19 O1 123.6(4) . . ?
O2 C19 C20 118.4(4) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 C18 124.5(3) . . ?
C17 C16 C18 116.0(3) . . ?
C20 C23 H23 118.6 3_566 . ?
C21 C23 C20 122.8(3) . 3_566 ?
C21 C23 H23 118.6 . . ?
C45 C44 C44 121.5(4) . 3_677 ?
C45 C44 C43 117.1(4) . . ?
C43 C44 C44 121.4(5) . 3_677 ?
C15 C17 H17 119.1 3_666 . ?
C16 C17 C15 121.9(4) . 3_666 ?
C16 C17 H17 119.1 . . ?
O7 C18 C16 119.8(4) . . ?
O6 C18 O7 120.2(4) . . ?
O6 C18 C16 120.0(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.3(4) . . ?
C6 C5 C8 117.3(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C8 123.6(4) . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 C41 120.9(4) . . ?
C37 C38 C41 119.3(4) . . ?
C12 C11 C11 121.2(5) . 3_556 ?
C12 C11 C10 117.4(4) . . ?
C10 C11 C11 121.4(5) . 3_556 ?
C40 C35 C34 120.9(4) . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 C40 120.5(4) . . ?
N2 C8 C5 112.8(4) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C2 118.8(4) . . ?
C2 C7 H7 120.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
N4 C46 C45 120.9(4) . . ?
N4 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
N3 C34 C35 174.6(5) . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
N2 C13 H13 119.7 . . ?
N2 C13 C12 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.3(4) . . ?
C39 C40 H40 120.4 . . ?
N4 C42 H42 119.9 . . ?
N4 C42 C43 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C7 C2 C3 121.2(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 118.1(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 H43 119.7 . . ?
N4 C41 C38 111.5(3) . . ?
N4 C41 H41A 109.3 . . ?
N4 C41 H41B 109.3 . . ?
C38 C41 H41A 109.3 . . ?
C38 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N2 C9 H9 119.8 . . ?
N2 C9 C10 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
N1 C1 C2 176.5(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A OW1 0.85 1.79 2.620(4) 163.9 . yes
O3 H3B O11 0.85 1.95 2.694(4) 146.1 1_545 yes
OW1 HW1B O15 0.85 1.85 2.683(4) 165.5 4_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 O5 C14 O4 9.1(5) 4_565 . . . ?
Zn3 O5 C14 C15 -176.0(2) 4_565 . . . ?
Zn3 O14 C30 O15 -5.2(5) 1_565 . . . ?
Zn3 O14 C30 C29 172.6(2) 1_565 . . . ?
Zn3 O17 C32 O16 -20.2(5) . . . . ?
Zn3 O17 C32 C31 153.7(2) . . . . ?
Zn3 O1 C19 O2 -3.1(5) 4_565 . . . ?
Zn3 O1 C19 C20 177.7(3) 4_565 . . . ?
Zn2 O10 C24 O11 -4.5(6) . . . . ?
Zn2 O10 C24 C25 173.3(2) . . . . ?
Zn2 O9 C22 O8 -11.2(5) . . . . ?
Zn2 O9 C22 C21 165.1(2) . . . . ?
Zn2 O7 C18 O6 -4.4(5) . . . . ?
Zn2 O7 C18 C16 177.1(3) . . . . ?
Zn2 O13 C27 O12 -18.4(6) 1_565 . . . ?
Zn2 O13 C27 C26 158.4(2) 1_565 . . . ?
Zn1 O12 C27 O13 -28.5(5) 1_565 . . . ?
Zn1 O12 C27 C26 154.8(2) 1_565 . . . ?
Zn1 O7 C18 O6 -159.9(4) . . . . ?
Zn1 O7 C18 C16 21.7(7) . . . . ?
Zn1 O4 C14 O5 -111.7(4) . . . . ?
Zn1 O4 C14 C15 73.7(4) . . . . ?
Zn1 O8 C22 O9 -24.3(6) . . . . ?
Zn1 O8 C22 C21 159.5(2) . . . . ?
O5 C14 C15 C16 113.1(4) . . . . ?
O5 C14 C15 C17 -64.0(5) . . . 3_666 ?
O17 C32 C31 C29 120.1(4) . . . . ?
O17 C32 C31 C33 -66.5(4) . . . . ?
O4 C14 C15 C16 -71.8(5) . . . . ?
O4 C14 C15 C17 111.2(4) . . . 3_666 ?
O16 C32 C31 C29 -65.5(5) . . . . ?
O16 C32 C31 C33 107.9(4) . . . . ?
N2 C13 C12 C11 0.8(8) . . . . ?
N2 C9 C10 C11 1.4(8) . . . . ?
C29 C31 C33 C25 4.9(5) . . . . ?
C32 C31 C33 C25 -168.9(3) . . . . ?
C26 C25 C24 O10 140.7(4) . . . . ?
C26 C25 C24 O11 -41.4(5) . . . . ?
C26 C25 C33 C31 2.2(6) . . . . ?
C25 C26 C28 C29 4.2(5) . . . . ?
C25 C26 C27 O12 -39.1(5) . . . . ?
C25 C26 C27 O13 143.9(4) . . . . ?
N4 C42 C43 C44 1.0(7) . . . . ?
C28 C29 C31 C32 165.9(3) . . . . ?
C28 C29 C31 C33 -7.3(5) . . . . ?
C28 C29 C30 O14 -12.5(5) . . . . ?
C28 C29 C30 O15 165.5(3) . . . . ?
C28 C26 C25 C24 170.6(3) . . . . ?
C28 C26 C25 C33 -6.7(5) . . . . ?
C28 C26 C27 O12 141.0(4) . . . . ?
C28 C26 C27 O13 -36.0(5) . . . . ?
C31 C29 C28 C26 2.9(5) . . . . ?
C31 C29 C30 O14 173.0(3) . . . . ?
C31 C29 C30 O15 -9.0(5) . . . . ?
C27 C26 C25 C24 -9.3(6) . . . . ?
C27 C26 C25 C33 173.4(3) . . . . ?
C27 C26 C28 C29 -175.9(3) . . . . ?
C24 C25 C33 C31 -175.2(3) . . . . ?
C33 C25 C24 O10 -42.0(5) . . . . ?
C33 C25 C24 O11 135.9(4) . . . . ?
C30 C29 C28 C26 -171.8(3) . . . . ?
C30 C29 C31 C32 -19.6(5) . . . . ?
C30 C29 C31 C33 167.2(3) . . . . ?
C14 C15 C16 C17 -176.8(4) . . . . ?
C14 C15 C16 C18 -2.2(6) . . . . ?
C15 C16 C17 C15 -0.2(6) . . . 3_666 ?
C15 C16 C18 O7 29.0(6) . . . . ?
C15 C16 C18 O6 -149.4(4) . . . . ?
C20 C21 C22 O9 118.8(4) . . . . ?
C20 C21 C22 O8 -64.6(5) . . . . ?
C20 C21 C23 C20 1.0(7) . . . 3_566 ?
C21 C20 C19 O1 -19.3(6) . . . . ?
C21 C20 C19 O2 161.5(4) . . . . ?
C22 C21 C23 C20 -177.5(4) . . . 3_566 ?
C19 C20 C21 C22 -2.9(6) . . . . ?
C19 C20 C21 C23 178.7(4) . . . . ?
C23 C20 C21 C22 177.4(4) 3_566 . . . ?
C23 C20 C21 C23 -0.9(6) 3_566 . . . ?
C23 C20 C19 O1 160.4(4) 3_566 . . . ?
C23 C20 C19 O2 -18.8(6) 3_566 . . . ?
C23 C21 C22 O9 -62.8(5) . . . . ?
C23 C21 C22 O8 113.8(4) . . . . ?
C44 C44 C45 C46 -178.5(5) 3_677 . . . ?
C44 C44 C43 C42 177.9(5) 3_677 . . . ?
C44 C45 C46 N4 0.2(7) . . . . ?
C17 C15 C16 C17 0.2(6) 3_666 . . . ?
C17 C15 C16 C18 174.8(4) 3_666 . . . ?
C17 C16 C18 O7 -156.2(4) . . . . ?
C17 C16 C18 O6 25.4(6) . . . . ?
C18 C16 C17 C15 -175.3(3) . . . 3_666 ?
C6 C5 C8 N2 165.8(4) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C6 C7 C2 C3 -1.4(6) . . . . ?
C6 C7 C2 C1 174.4(4) . . . . ?
C5 C6 C7 C2 0.5(6) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C38 C39 C40 C35 -1.6(7) . . . . ?
C38 C37 C36 C35 -0.1(7) . . . . ?
C11 C11 C12 C13 -179.3(5) 3_556 . . . ?
C11 C11 C10 C9 178.2(5) 3_556 . . . ?
C8 N2 C13 C12 177.6(5) . . . . ?
C8 N2 C9 C10 -178.7(5) . . . . ?
C8 C5 C4 C3 179.1(4) . . . . ?
C39 C38 C37 C36 0.8(6) . . . . ?
C39 C38 C41 N4 90.3(5) . . . . ?
C7 C6 C5 C8 -179.2(4) . . . . ?
C7 C6 C5 C4 0.5(6) . . . . ?
C45 C44 C43 C42 -2.2(7) . . . . ?
C46 N4 C42 C43 0.9(7) . . . . ?
C46 N4 C41 C38 107.1(4) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C37 C38 C41 N4 -91.9(5) . . . . ?
C4 C5 C8 N2 -13.9(6) . . . . ?
C4 C3 C2 C7 1.3(6) . . . . ?
C4 C3 C2 C1 -174.6(4) . . . . ?
C34 C35 C40 C39 -173.2(4) . . . . ?
C34 C35 C36 C37 174.2(4) . . . . ?
C13 N2 C8 C5 87.1(5) . . . . ?
C13 N2 C9 C10 -0.5(7) . . . . ?
C40 C35 C36 C37 -1.6(7) . . . . ?
C42 N4 C46 C45 -1.5(7) . . . . ?
C42 N4 C41 C38 -74.0(5) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C41 N4 C46 C45 177.3(4) . . . . ?
C41 N4 C42 C43 -177.9(4) . . . . ?
C41 C38 C39 C40 177.8(4) . . . . ?
C41 C38 C37 C36 -177.0(4) . . . . ?
C9 N2 C8 C5 -94.7(5) . . . . ?
C9 N2 C13 C12 -0.6(7) . . . . ?
C36 C35 C40 C39 2.4(7) . . . . ?
C12 C11 C10 C9 -1.2(8) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2114330'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89

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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   18.577(2)
_cell_length_b                   8.0124(10)
_cell_length_c                   27.266(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.554(2)
_cell_angle_gamma                90
_cell_volume                     4058.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.29

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.852
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20174
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             7158
_reflns_number_gt                5331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7137
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
Zn01 Zn 0.75276(2) 0.40108(4) 0.10923(2) 0.01431(9) Uani 1 1 d . . . . .
Zn02 Zn 0.75071(2) 0.40276(4) 0.39030(2) 0.01648(10) Uani 1 1 d . . . . .
Zn03 Zn 0.72489(2) 0.74223(4) 0.44973(2) 0.01743(10) Uani 1 1 d . . . . .
O1 O 0.73633(11) -0.4395(3) 0.16362(8) 0.0232(5) Uani 1 1 d . . . . .
O6 O 0.70524(11) -0.2050(2) 0.37833(7) 0.0199(5) Uani 1 1 d . . . . .
O4 O 0.76834(11) 0.1959(2) 0.14587(8) 0.0218(5) Uani 1 1 d . . . . .
O8 O 0.73298(12) 0.2398(3) 0.34095(8) 0.0272(5) Uani 1 1 d . . . . .
O9 O 0.83347(11) 0.3947(3) 0.43649(8) 0.0256(5) Uani 1 1 d . . . . .
O13 O 0.65967(11) 0.5589(3) 0.57348(8) 0.0221(5) Uani 1 1 d . . . . .
O14 O 0.67186(11) 0.7409(2) 0.51244(7) 0.0222(5) Uani 1 1 d . . . . .
O16 O 0.81932(11) 0.5322(3) 0.55613(8) 0.0259(5) Uani 1 1 d . . . . .
O11 O 0.68020(11) 0.4999(2) 0.43784(8) 0.0261(6) Uani 1 1 d . . . . .
O10 O 0.82643(11) 0.6653(3) 0.45756(8) 0.0240(5) Uani 1 1 d . . . . .
O7 O 0.81115(12) 0.0524(3) 0.37011(8) 0.0264(5) Uani 1 1 d . . . . .
O5 O 0.76988(12) -0.4097(2) 0.34449(8) 0.0264(6) Uani 1 1 d . . . . .
O2 O 0.75601(13) -0.2060(3) 0.12167(8) 0.0311(6) Uani 1 1 d . . . . .
O3 O 0.65708(12) 0.0894(3) 0.14340(9) 0.0317(6) Uani 1 1 d . . . . .
O17 O 0.90062(12) 0.6297(3) 0.60801(9) 0.0370(6) Uani 1 1 d . . . . .
O15 O 0.74888(15) 0.9868(3) 0.45697(9) 0.0467(7) Uani 1 1 d . . . . .
H15A H 0.7811 1.0135 0.4363 0.070 Uiso 1 1 d R U . . .
H15B H 0.7690 1.0024 0.4848 0.070 Uiso 1 1 d R U . . .
O00K O 0.7463(2) 0.2216(4) 0.52333(10) 0.0536(9) Uani 1 1 d G . . . .
H00B H 0.7506 0.2083 0.5542 0.080 Uiso 1 1 d G U . . .
N4 N 0.53101(15) 0.8378(3) 0.11744(10) 0.0259(7) Uani 1 1 d . . . . .
N2 N 0.94737(14) -0.0279(3) 0.62280(10) 0.0260(7) Uani 1 1 d . . . . .
C6 C 0.75110(15) 0.0000(3) 0.29418(11) 0.0145(7) Uani 1 1 d . . . . .
C4 C 0.71840(17) 0.0961(4) 0.16030(11) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.74407(15) -0.1743(4) 0.29608(11) 0.0149(7) Uani 1 1 d . . . . .
C3 C 0.73644(15) -0.0061(3) 0.20536(11) 0.0144(7) Uani 1 1 d . . . . .
C5 C 0.74609(15) 0.0800(3) 0.24920(11) 0.0165(7) Uani 1 1 d . . . . .
H5 H 0.7493 0.1958 0.2483 0.020 Uiso 1 1 calc R U . . .
C9 C 0.76698(17) 0.1014(4) 0.33911(11) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.73729(15) -0.1820(4) 0.20667(11) 0.0150(7) Uani 1 1 d . . . . .
C46 C 0.74330(15) -0.2822(4) 0.16003(11) 0.0153(7) Uani 1 1 d . . . . .
C7 C 0.73956(15) -0.2628(4) 0.25201(11) 0.0155(7) Uani 1 1 d . . . . .
H7 H 0.7380 -0.3788 0.2529 0.019 Uiso 1 1 calc R U . . .
C8 C 0.73999(15) -0.2685(4) 0.34322(11) 0.0160(7) Uani 1 1 d . . . . .
C15 C 0.85647(16) 0.5260(4) 0.45745(11) 0.0175(7) Uani 1 1 d . . . . .
C14 C 0.63956(16) 0.6243(4) 0.53398(11) 0.0164(7) Uani 1 1 d . . . . .
C18 C 0.94200(16) 0.5339(4) 0.53154(12) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.56871(15) 0.5598(4) 0.51402(11) 0.0153(7) Uani 1 1 d . . . . .
O12 O 0.61746(14) 0.2828(3) 0.41648(12) 0.0627(10) Uani 1 1 d . . . . .
C16 C 0.92951(15) 0.5117(3) 0.48154(12) 0.0161(7) Uani 1 1 d . . . . .
C17 C 0.98729(16) 0.4763(4) 0.45085(12) 0.0197(7) Uani 1 1 d . . . . .
H17 H 0.9784 0.4589 0.4176 0.024 Uiso 1 1 calc R U . . .
C10 C 0.62231(16) 0.4109(4) 0.43922(12) 0.0218(8) Uani 1 1 d . . . . .
C19 C 0.88375(17) 0.5695(4) 0.56840(12) 0.0201(7) Uani 1 1 d . . . . .
C35 C 0.50629(17) 0.9632(4) 0.02466(12) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.50772(16) 0.5907(4) 0.54225(11) 0.0178(7) Uani 1 1 d . . . . .
H13 H 0.5129 0.6518 0.5711 0.021 Uiso 1 1 calc R U . . .
C11 C 0.56069(16) 0.4668(4) 0.47116(11) 0.0164(7) Uani 1 1 d . . . . .
C22 C 0.98912(18) -0.0041(4) 0.52605(12) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.91872(16) 0.1214(4) 0.70057(13) 0.0236(8) Uani 1 1 d . . . . .
C25 C 0.92478(19) -0.0448(4) 0.67405(12) 0.0300(9) Uani 1 1 d . . . . .
H25A H 0.9592 -0.1146 0.6914 0.036 Uiso 1 1 calc R U . . .
H25B H 0.8785 -0.1007 0.6748 0.036 Uiso 1 1 calc R U . . .
C27 C 0.91316(17) 0.1176(4) 0.75142(13) 0.0277(8) Uani 1 1 d . . . . .
H27 H 0.9121 0.0154 0.7676 0.033 Uiso 1 1 calc R U . . .
C31 C 0.91792(17) 0.2735(4) 0.67654(13) 0.0313(9) Uani 1 1 d . . . . .
H31 H 0.9204 0.2767 0.6425 0.038 Uiso 1 1 calc R U . . .
C39 C 0.51161(18) 0.6071(4) 0.17664(12) 0.0279(8) Uani 1 1 d . . . . .
C42 C 0.45468(19) 0.2951(4) 0.19580(13) 0.0310(9) Uani 1 1 d . . . . .
C34 C 0.57348(18) 0.9024(4) 0.03876(13) 0.0302(9) Uani 1 1 d . . . . .
H34 H 0.6113 0.9041 0.0167 0.036 Uiso 1 1 calc R U . . .
N5 N 0.41447(16) 0.0029(4) 0.22248(14) 0.0494(10) Uani 1 1 d . . . . .
C28 C 0.90919(17) 0.2627(5) 0.77814(14) 0.0323(9) Uani 1 1 d . . . . .
H28 H 0.9061 0.2592 0.8121 0.039 Uiso 1 1 calc R U . . .
C40 C 0.44179(18) 0.5909(4) 0.19398(13) 0.0332(9) Uani 1 1 d . . . . .
H40 H 0.4142 0.6860 0.1993 0.040 Uiso 1 1 calc R U . . .
C33 C 0.58429(18) 0.8401(4) 0.08506(13) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.6294 0.7990 0.0940 0.039 Uiso 1 1 calc R U . . .
C44 C 0.55202(18) 0.4651(5) 0.16815(13) 0.0348(9) Uani 1 1 d . . . . .
H44 H 0.5984 0.4746 0.1559 0.042 Uiso 1 1 calc R U . . .
C38 C 0.54473(18) 0.7773(4) 0.16849(12) 0.0314(9) Uani 1 1 d . . . . .
H38A H 0.5246 0.8561 0.1916 0.038 Uiso 1 1 calc R U . . .
H38B H 0.5962 0.7711 0.1744 0.038 Uiso 1 1 calc R U . . .
C29 C 0.90991(18) 0.4152(4) 0.75346(14) 0.0324(9) Uani 1 1 d . . . . .
C20 C 1.01694(18) -0.0414(5) 0.61098(14) 0.0376(10) Uani 1 1 d . . . . .
H20 H 1.0510 -0.0594 0.6356 0.045 Uiso 1 1 calc R U . . .
C30 C 0.91338(19) 0.4208(4) 0.70282(14) 0.0353(9) Uani 1 1 d . . . . .
H30 H 0.9127 0.5228 0.6866 0.042 Uiso 1 1 calc R U . . .
C24 C 0.89851(19) -0.0034(5) 0.58789(15) 0.0393(10) Uani 1 1 d . . . . .
H24 H 0.8503 0.0061 0.5963 0.047 Uiso 1 1 calc R U . . .
C43 C 0.52382(19) 0.3095(5) 0.17785(13) 0.0360(9) Uani 1 1 d . . . . .
H43 H 0.5512 0.2143 0.1723 0.043 Uiso 1 1 calc R U . . .
C36 C 0.45190(18) 0.9549(4) 0.05926(13) 0.0321(9) Uani 1 1 d . . . . .
H36 H 0.4059 0.9920 0.0511 0.039 Uiso 1 1 calc R U . . .
C45 C 0.42929(19) 0.1334(5) 0.20966(15) 0.0364(10) Uani 1 1 d . . . . .
C41 C 0.41292(19) 0.4362(4) 0.20344(14) 0.0357(9) Uani 1 1 d . . . . .
H41 H 0.3661 0.4263 0.2148 0.043 Uiso 1 1 calc R U . . .
C37 C 0.46520(19) 0.8931(4) 0.10489(14) 0.0335(9) Uani 1 1 d . . . . .
H37 H 0.4283 0.8891 0.1276 0.040 Uiso 1 1 calc R U . . .
N3 N 0.9159(2) 0.6948(5) 0.80098(15) 0.0637(11) Uani 1 1 d . . . . .
C23 C 0.91742(19) 0.0081(5) 0.53951(14) 0.0403(10) Uani 1 1 d . . . . .
H23 H 0.8821 0.0242 0.5156 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9114(2) 0.5704(5) 0.78057(16) 0.0421(10) Uani 1 1 d . . . . .
C21 C 1.0387(2) -0.0290(5) 0.56342(14) 0.0444(11) Uani 1 1 d . . . . .
H21 H 1.0874 -0.0375 0.5561 0.053 Uiso 1 1 calc R U . . .
H00A H 0.768(3) 0.295(5) 0.5182(18) 0.069(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O4 1.944(2) . ?
Zn01 O1 1.983(2) 1_565 ?
Zn01 O16 1.986(2) 4_565 ?
Zn01 O13 2.003(2) 4_565 ?
Zn02 O8 1.902(2) . ?
Zn02 O9 1.979(2) . ?
Zn02 O5 1.988(2) 1_565 ?
Zn02 O11 2.009(2) . ?
Zn03 O14 1.982(2) . ?
Zn03 O10 1.994(2) . ?
Zn03 O15 2.019(2) . ?
Zn03 O6 2.022(2) 1_565 ?
Zn03 O11 2.135(2) . ?
O1 C46 1.271(3) . ?
O1 Zn01 1.983(2) 1_545 ?
O6 C8 1.266(3) . ?
O6 Zn03 2.022(2) 1_545 ?
O4 C4 1.289(3) . ?
O8 C9 1.277(3) . ?
O9 C15 1.270(4) . ?
O13 C14 1.251(4) . ?
O13 Zn01 2.003(2) 4_566 ?
O14 C14 1.259(3) . ?
O16 C19 1.275(4) . ?
O16 Zn01 1.986(2) 4_566 ?
O11 C10 1.291(3) . ?
O10 C15 1.247(3) . ?
O7 C9 1.236(4) . ?
O5 C8 1.261(3) . ?
O5 Zn02 1.988(2) 1_545 ?
O2 C46 1.236(3) . ?
O3 C4 1.226(4) . ?
O17 C19 1.221(4) . ?
O15 H15A 0.8523 . ?
O15 H15B 0.8525 . ?
O00K H00B 0.8501 . ?
O00K H00A 0.72(4) . ?
N4 C33 1.333(4) . ?
N4 C37 1.342(4) . ?
N4 C38 1.494(4) . ?
N2 C24 1.323(4) . ?
N2 C20 1.339(4) . ?
N2 C25 1.469(4) . ?
C6 C5 1.386(4) . ?
C6 C1 1.404(4) . ?
C6 C9 1.497(4) . ?
C4 C3 1.511(4) . ?
C1 C7 1.397(4) . ?
C1 C8 1.493(4) . ?
C3 C5 1.390(4) . ?
C3 C2 1.410(4) . ?
C5 H5 0.9300 . ?
C2 C7 1.396(4) . ?
C2 C46 1.509(4) . ?
C7 H7 0.9300 . ?
C15 C16 1.506(4) . ?
C14 C12 1.510(4) . ?
C18 C16 1.392(4) . ?
C18 C17 1.397(4) 3_766 ?
C18 C19 1.511(4) . ?
C12 C11 1.393(4) . ?
C12 C13 1.398(4) . ?
O12 C10 1.202(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.397(4) 3_766 ?
C17 H17 0.9300 . ?
C10 C11 1.513(4) . ?
C35 C36 1.391(4) . ?
C35 C34 1.390(4) . ?
C35 C35 1.485(6) 3_675 ?
C13 C11 1.397(4) 3_666 ?
C13 H13 0.9300 . ?
C11 C13 1.397(4) 3_666 ?
C22 C21 1.381(5) . ?
C22 C23 1.388(4) . ?
C22 C22 1.483(6) 3_756 ?
C26 C31 1.383(4) . ?
C26 C27 1.392(5) . ?
C26 C25 1.521(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C31 C30 1.384(5) . ?
C31 H31 0.9300 . ?
C39 C44 1.384(5) . ?
C39 C40 1.391(4) . ?
C39 C38 1.513(4) . ?
C42 C43 1.384(5) . ?
C42 C41 1.388(5) . ?
C42 C45 1.431(5) . ?
C34 C33 1.370(5) . ?
C34 H34 0.9300 . ?
N5 C45 1.137(4) . ?
C28 C29 1.395(5) . ?
C28 H28 0.9300 . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C33 H33 0.9300 . ?
C44 C43 1.379(5) . ?
C44 H44 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C29 C30 1.384(5) . ?
C29 C32 1.447(5) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C24 C23 1.371(5) . ?
C24 H24 0.9300 . ?
C43 H43 0.9300 . ?
C36 C37 1.359(5) . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C37 H37 0.9300 . ?
N3 C32 1.144(4) . ?
C23 H23 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn01 O1 100.57(9) . 1_565 ?
O4 Zn01 O16 120.78(9) . 4_565 ?
O1 Zn01 O16 118.23(9) 1_565 4_565 ?
O4 Zn01 O13 120.60(9) . 4_565 ?
O1 Zn01 O13 97.04(9) 1_565 4_565 ?
O16 Zn01 O13 98.21(9) 4_565 4_565 ?
O8 Zn02 O9 123.78(9) . . ?
O8 Zn02 O5 96.04(10) . 1_565 ?
O9 Zn02 O5 106.36(9) . 1_565 ?
O8 Zn02 O11 127.83(9) . . ?
O9 Zn02 O11 96.28(9) . . ?
O5 Zn02 O11 103.55(9) 1_565 . ?
O14 Zn03 O10 112.57(9) . . ?
O14 Zn03 O15 91.83(9) . . ?
O10 Zn03 O15 94.71(10) . . ?
O14 Zn03 O6 138.18(9) . 1_565 ?
O10 Zn03 O6 109.23(9) . 1_565 ?
O15 Zn03 O6 85.92(9) . 1_565 ?
O14 Zn03 O11 86.01(8) . . ?
O10 Zn03 O11 95.80(8) . . ?
O15 Zn03 O11 169.30(10) . . ?
O6 Zn03 O11 88.70(9) 1_565 . ?
C46 O1 Zn01 124.37(19) . 1_545 ?
C8 O6 Zn03 123.72(19) . 1_545 ?
C4 O4 Zn01 125.28(19) . . ?
C9 O8 Zn02 122.8(2) . . ?
C15 O9 Zn02 121.0(2) . . ?
C14 O13 Zn01 126.9(2) . 4_566 ?
C14 O14 Zn03 130.52(19) . . ?
C19 O16 Zn01 109.6(2) . 4_566 ?
C10 O11 Zn02 110.68(19) . . ?
C10 O11 Zn03 145.1(2) . . ?
Zn02 O11 Zn03 101.28(9) . . ?
C15 O10 Zn03 134.4(2) . . ?
C8 O5 Zn02 127.87(19) . 1_545 ?
Zn03 O15 H15A 109.5 . . ?
Zn03 O15 H15B 108.9 . . ?
H15A O15 H15B 104.3 . . ?
H00B O00K H00A 104.3 . . ?
C33 N4 C37 120.5(3) . . ?
C33 N4 C38 120.0(3) . . ?
C37 N4 C38 119.5(3) . . ?
C24 N2 C20 119.7(3) . . ?
C24 N2 C25 119.8(3) . . ?
C20 N2 C25 120.4(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C9 119.0(3) . . ?
C1 C6 C9 121.8(3) . . ?
O3 C4 O4 125.5(3) . . ?
O3 C4 C3 118.7(3) . . ?
O4 C4 C3 115.4(3) . . ?
C7 C1 C6 118.6(3) . . ?
C7 C1 C8 118.7(3) . . ?
C6 C1 C8 122.7(3) . . ?
C5 C3 C2 118.2(3) . . ?
C5 C3 C4 117.2(3) . . ?
C2 C3 C4 124.3(3) . . ?
C6 C5 C3 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C3 C5 H5 118.7 . . ?
O7 C9 O8 125.0(3) . . ?
O7 C9 C6 120.8(3) . . ?
O8 C9 C6 114.2(3) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C46 119.8(3) . . ?
C3 C2 C46 120.8(3) . . ?
O2 C46 O1 125.1(3) . . ?
O2 C46 C2 117.8(3) . . ?
O1 C46 C2 117.0(3) . . ?
C2 C7 C1 121.8(3) . . ?
C2 C7 H7 119.1 . . ?
C1 C7 H7 119.1 . . ?
O5 C8 O6 124.6(3) . . ?
O5 C8 C1 116.8(3) . . ?
O6 C8 C1 118.5(3) . . ?
O10 C15 O9 126.4(3) . . ?
O10 C15 C16 117.9(3) . . ?
O9 C15 C16 115.5(3) . . ?
O13 C14 O14 124.9(3) . . ?
O13 C14 C12 114.8(3) . . ?
O14 C14 C12 120.2(3) . . ?
C16 C18 C17 118.5(3) . 3_766 ?
C16 C18 C19 124.2(3) . . ?
C17 C18 C19 117.4(3) 3_766 . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C14 124.8(3) . . ?
C13 C12 C14 116.7(3) . . ?
C18 C16 C17 119.4(3) . . ?
C18 C16 C15 123.9(3) . . ?
C17 C16 C15 116.7(3) . . ?
C18 C17 C16 122.1(3) 3_766 . ?
C18 C17 H17 118.9 3_766 . ?
C16 C17 H17 118.9 . . ?
O12 C10 O11 121.0(3) . . ?
O12 C10 C11 119.8(3) . . ?
O11 C10 C11 119.2(3) . . ?
O17 C19 O16 123.9(3) . . ?
O17 C19 C18 118.9(3) . . ?
O16 C19 C18 117.2(3) . . ?
C36 C35 C34 116.9(3) . . ?
C36 C35 C35 121.6(4) . 3_675 ?
C34 C35 C35 121.5(4) . 3_675 ?
C11 C13 C12 122.5(3) 3_666 . ?
C11 C13 H13 118.7 3_666 . ?
C12 C13 H13 118.7 . . ?
C12 C11 C13 119.1(3) . 3_666 ?
C12 C11 C10 124.5(3) . . ?
C13 C11 C10 116.3(3) 3_666 . ?
C21 C22 C23 116.7(3) . . ?
C21 C22 C22 121.8(4) . 3_756 ?
C23 C22 C22 121.4(4) . 3_756 ?
C31 C26 C27 119.4(3) . . ?
C31 C26 C25 123.2(3) . . ?
C27 C26 C25 117.5(3) . . ?
N2 C25 C26 113.2(3) . . ?
N2 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C44 C39 C40 119.3(3) . . ?
C44 C39 C38 119.6(3) . . ?
C40 C39 C38 121.1(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 C45 118.6(3) . . ?
C41 C42 C45 120.8(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N4 C33 C34 120.8(3) . . ?
N4 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
N4 C38 C39 111.3(3) . . ?
N4 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
N4 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 C32 118.7(4) . . ?
C28 C29 C32 120.5(4) . . ?
N2 C20 C21 121.2(3) . . ?
N2 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N2 C24 C23 121.4(3) . . ?
N2 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N5 C45 C42 174.4(4) . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N4 C37 C36 120.7(3) . . ?
N4 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N3 C32 C29 176.5(4) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O4 C4 O3 19.8(4) . . . . ?
Zn01 O4 C4 C3 -153.3(2) . . . . ?
C5 C6 C1 C7 6.4(4) . . . . ?
C9 C6 C1 C7 -170.9(3) . . . . ?
C5 C6 C1 C8 -172.5(3) . . . . ?
C9 C6 C1 C8 10.1(4) . . . . ?
O3 C4 C3 C5 -107.7(3) . . . . ?
O4 C4 C3 C5 65.9(4) . . . . ?
O3 C4 C3 C2 66.0(4) . . . . ?
O4 C4 C3 C2 -120.4(3) . . . . ?
C1 C6 C5 C3 -1.9(4) . . . . ?
C9 C6 C5 C3 175.5(3) . . . . ?
C2 C3 C5 C6 -4.9(4) . . . . ?
C4 C3 C5 C6 169.2(3) . . . . ?
Zn02 O8 C9 O7 4.9(4) . . . . ?
Zn02 O8 C9 C6 -173.15(18) . . . . ?
C5 C6 C9 O7 -136.2(3) . . . . ?
C1 C6 C9 O7 41.2(4) . . . . ?
C5 C6 C9 O8 41.9(4) . . . . ?
C1 C6 C9 O8 -140.7(3) . . . . ?
C5 C3 C2 C7 7.1(4) . . . . ?
C4 C3 C2 C7 -166.5(3) . . . . ?
C5 C3 C2 C46 -166.7(3) . . . . ?
C4 C3 C2 C46 19.7(4) . . . . ?
Zn01 O1 C46 O2 5.6(4) 1_545 . . . ?
Zn01 O1 C46 C2 -172.87(19) 1_545 . . . ?
C7 C2 C46 O2 -165.3(3) . . . . ?
C3 C2 C46 O2 8.4(4) . . . . ?
C7 C2 C46 O1 13.2(4) . . . . ?
C3 C2 C46 O1 -173.0(3) . . . . ?
C3 C2 C7 C1 -2.8(4) . . . . ?
C46 C2 C7 C1 171.1(3) . . . . ?
C6 C1 C7 C2 -4.1(4) . . . . ?
C8 C1 C7 C2 174.9(3) . . . . ?
Zn02 O5 C8 O6 18.8(4) 1_545 . . . ?
Zn02 O5 C8 C1 -158.8(2) 1_545 . . . ?
Zn03 O6 C8 O5 28.0(4) 1_545 . . . ?
Zn03 O6 C8 C1 -154.4(2) 1_545 . . . ?
C7 C1 C8 O5 36.9(4) . . . . ?
C6 C1 C8 O5 -144.2(3) . . . . ?
C7 C1 C8 O6 -140.9(3) . . . . ?
C6 C1 C8 O6 38.1(4) . . . . ?
Zn03 O10 C15 O9 25.2(5) . . . . ?
Zn03 O10 C15 C16 -159.1(2) . . . . ?
Zn02 O9 C15 O10 10.2(4) . . . . ?
Zn02 O9 C15 C16 -165.59(19) . . . . ?
Zn01 O13 C14 O14 -7.9(4) 4_566 . . . ?
Zn01 O13 C14 C12 175.71(17) 4_566 . . . ?
Zn03 O14 C14 O13 111.3(3) . . . . ?
Zn03 O14 C14 C12 -72.5(3) . . . . ?
O13 C14 C12 C11 -112.7(3) . . . . ?
O14 C14 C12 C11 70.8(4) . . . . ?
O13 C14 C12 C13 64.3(4) . . . . ?
O14 C14 C12 C13 -112.2(3) . . . . ?
C17 C18 C16 C17 1.5(5) 3_766 . . . ?
C19 C18 C16 C17 -178.8(3) . . . . ?
C17 C18 C16 C15 -177.5(3) 3_766 . . . ?
C19 C18 C16 C15 2.1(5) . . . . ?
O10 C15 C16 C18 65.2(4) . . . . ?
O9 C15 C16 C18 -118.6(3) . . . . ?
O10 C15 C16 C17 -113.9(3) . . . . ?
O9 C15 C16 C17 62.3(4) . . . . ?
C18 C16 C17 C18 -1.6(5) . . . 3_766 ?
C15 C16 C17 C18 177.6(3) . . . 3_766 ?
Zn02 O11 C10 O12 4.5(4) . . . . ?
Zn03 O11 C10 O12 159.7(3) . . . . ?
Zn02 O11 C10 C11 -177.3(2) . . . . ?
Zn03 O11 C10 C11 -22.1(5) . . . . ?
Zn01 O16 C19 O17 3.2(4) 4_566 . . . ?
Zn01 O16 C19 C18 -177.7(2) 4_566 . . . ?
C16 C18 C19 O17 -160.8(3) . . . . ?
C17 C18 C19 O17 18.8(4) 3_766 . . . ?
C16 C18 C19 O16 20.1(4) . . . . ?
C17 C18 C19 O16 -160.3(3) 3_766 . . . ?
C11 C12 C13 C11 -0.6(5) . . . 3_666 ?
C14 C12 C13 C11 -177.9(3) . . . 3_666 ?
C13 C12 C11 C13 0.6(5) . . . 3_666 ?
C14 C12 C11 C13 177.6(3) . . . 3_666 ?
C13 C12 C11 C10 -174.5(3) . . . . ?
C14 C12 C11 C10 2.4(5) . . . . ?
O12 C10 C11 C12 149.4(4) . . . . ?
O11 C10 C11 C12 -28.9(5) . . . . ?
O12 C10 C11 C13 -25.9(5) . . . 3_666 ?
O11 C10 C11 C13 155.8(3) . . . 3_666 ?
C24 N2 C25 C26 -87.3(4) . . . . ?
C20 N2 C25 C26 94.5(4) . . . . ?
C31 C26 C25 N2 14.2(4) . . . . ?
C27 C26 C25 N2 -166.4(3) . . . . ?
C31 C26 C27 C28 -2.1(5) . . . . ?
C25 C26 C27 C28 178.4(3) . . . . ?
C27 C26 C31 C30 1.5(5) . . . . ?
C25 C26 C31 C30 -179.0(3) . . . . ?
C36 C35 C34 C33 -0.9(5) . . . . ?
C35 C35 C34 C33 177.8(4) 3_675 . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C44 C39 C40 C41 1.0(5) . . . . ?
C38 C39 C40 C41 -177.1(3) . . . . ?
C37 N4 C33 C34 1.5(5) . . . . ?
C38 N4 C33 C34 -177.0(3) . . . . ?
C35 C34 C33 N4 -0.5(5) . . . . ?
C40 C39 C44 C43 -1.4(5) . . . . ?
C38 C39 C44 C43 176.6(3) . . . . ?
C33 N4 C38 C39 -106.8(3) . . . . ?
C37 N4 C38 C39 74.6(4) . . . . ?
C44 C39 C38 N4 91.4(4) . . . . ?
C40 C39 C38 N4 -90.6(4) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C27 C28 C29 C32 -175.3(3) . . . . ?
C24 N2 C20 C21 0.5(6) . . . . ?
C25 N2 C20 C21 178.7(3) . . . . ?
C26 C31 C30 C29 0.2(5) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C32 C29 C30 C31 174.8(3) . . . . ?
C20 N2 C24 C23 0.2(6) . . . . ?
C25 N2 C24 C23 -178.1(3) . . . . ?
C39 C44 C43 C42 0.5(6) . . . . ?
C41 C42 C43 C44 1.0(6) . . . . ?
C45 C42 C43 C44 -174.4(4) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C35 C35 C36 C37 -177.3(4) 3_675 . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C43 C42 C41 C40 -1.5(6) . . . . ?
C45 C42 C41 C40 173.9(4) . . . . ?
C33 N4 C37 C36 -1.1(5) . . . . ?
C38 N4 C37 C36 177.5(3) . . . . ?
C35 C36 C37 N4 -0.4(6) . . . . ?
N2 C24 C23 C22 -0.6(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C22 C23 C24 178.6(4) 3_756 . . . ?
N2 C20 C21 C22 -0.8(6) . . . . ?
C23 C22 C21 C20 0.3(6) . . . . ?
C22 C22 C21 C20 -178.0(4) 3_756 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37 O6 0.93 2.60 3.299(4) 132.7 2_665
C36 H36 O12 0.93 2.53 3.003(4) 111.8 2_665
C24 H24 O2 0.93 2.48 3.274(4) 143.9 4_556
C24 H24 O4 0.93 2.61 3.286(4) 130.2 4_556
C20 H20 N3 0.93 2.69 3.425(5) 136.8 2_746
C20 H20 O7 0.93 2.57 3.231(4) 128.7 3_756
C38 H38A N5 0.97 2.51 3.370(5) 147.4 1_565
C33 H33 O2 0.93 2.46 3.354(4) 160.1 1_565
C25 H25B O4 0.97 2.32 3.234(4) 157.8 4_556
O00K H00B O2 0.85 1.84 2.689(4) 173.0 4_556
O15 H15B O00K 0.85 2.09 2.610(4) 118.7 1_565
O15 H15A O7 0.85 1.92 2.697(3) 150.9 1_565
C37 H37 O6 0.93 2.60 3.299(4) 132.7 2_665
C36 H36 O12 0.93 2.53 3.003(4) 111.8 2_665
C24 H24 O2 0.93 2.48 3.274(4) 143.9 4_556
C24 H24 O4 0.93 2.61 3.286(4) 130.2 4_556
C20 H20 N3 0.93 2.69 3.425(5) 136.8 2_746
C20 H20 O7 0.93 2.57 3.231(4) 128.7 3_756
C38 H38A N5 0.97 2.51 3.370(5) 147.4 1_565
C33 H33 O2 0.93 2.46 3.354(4) 160.1 1_565
C25 H25B O4 0.97 2.32 3.234(4) 157.8 4_556
O00K H00B O2 0.85 1.84 2.689(4) 173.0 4_556
O15 H15A O7 0.85 1.92 2.697(3) 150.9 1_565
C37 H37 O6 0.93 2.60 3.299(4) 132.7 2_665
C36 H36 O12 0.93 2.53 3.003(4) 111.8 2_665
C24 H24 O2 0.93 2.48 3.274(4) 143.9 4_556
C24 H24 O4 0.93 2.61 3.286(4) 130.2 4_556
C20 H20 N3 0.93 2.69 3.425(5) 136.8 2_746
C20 H20 O7 0.93 2.57 3.231(4) 128.7 3_756
C38 H38A N5 0.97 2.51 3.370(5) 147.4 1_565
C33 H33 O2 0.93 2.46 3.354(4) 160.1 1_565
C25 H25B O4 0.97 2.32 3.234(4) 157.8 4_556
O00K H00B O2 0.85 1.84 2.689(4) 173.0 4_556
O15 H15B O00K 0.85 2.09 2.610(4) 118.7 1_565
O15 H15A O7 0.85 1.92 2.697(3) 150.9 1_565

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_210607zbl4_0m
_database_code_depnum_ccdc_archive 'CCDC 2090938'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2021-11-28 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.5619(16)
_cell_length_b                   8.0153(7)
_cell_length_c                   27.220(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5820(10)
_cell_angle_gamma                90
_cell_volume                     4049.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      2.649
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.5797.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7257
_reflns_number_total             9517
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H5A \\sim Zn1-H5B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), OW1(HW1A,HW1B)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C33(H33), C22(H22), C3(H3), C35(H35), C4(H4), C6(H6),
 C41(H41), C38(H38), C45(H45), C37(H37), C7(H7), C44(H44), C36(H36), C13(H13),
 C9(H9), C42(H42), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn3 Zn 0.24724(2) 0.59917(3) 0.89080(2) 0.01264(7) Uani 1 1 d . . . . .
Zn2 Zn 0.24926(2) 0.59731(3) 0.60957(2) 0.01458(7) Uani 1 1 d . . . . .
Zn1 Zn 0.27511(2) 0.25772(4) 0.55020(2) 0.01533(7) Uani 1 1 d D . . . .
O2 O 0.18058(9) 0.4676(2) 0.44377(7) 0.0234(4) Uani 1 1 d . . . . .
O9 O 0.32001(9) 0.5007(2) 0.56223(7) 0.0251(4) Uani 1 1 d . . . . .
O12 O 0.29492(9) 1.2048(2) 0.62175(6) 0.0184(4) Uani 1 1 d . . . . .
O4 O 0.16675(10) 0.6052(2) 0.56337(7) 0.0227(4) Uani 1 1 d . . . . .
O6 O 0.32822(9) 0.2584(2) 0.48762(6) 0.0219(4) Uani 1 1 d . . . . .
O7 O 0.34028(9) 0.4418(2) 0.42663(6) 0.0212(4) Uani 1 1 d . . . . .
O10 O 0.26701(10) 0.7604(2) 0.65911(7) 0.0260(4) Uani 1 1 d . . . . .
O14 O 0.26367(10) 1.4403(2) 0.83621(6) 0.0215(4) Uani 1 1 d . . . . .
O3 O 0.17352(9) 0.3345(2) 0.54232(7) 0.0226(4) Uani 1 1 d . . . . .
O13 O 0.22992(11) 1.4096(2) 0.65534(6) 0.0243(4) Uani 1 1 d . . . . .
O17 O 0.23153(9) 0.8048(2) 0.85412(6) 0.0208(4) Uani 1 1 d . . . . .
O11 O 0.18899(10) 0.9480(2) 0.62982(6) 0.0256(4) Uani 1 1 d . . . . .
O16 O 0.34296(10) 0.9109(2) 0.85652(7) 0.0289(5) Uani 1 1 d . . . . .
O15 O 0.24394(11) 1.2065(2) 0.87829(6) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.09909(11) 0.3701(3) 0.39174(7) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.25001(15) 0.0142(2) 0.54269(7) 0.0446(6) Uani 1 1 d G . . . .
H5A H 0.252605 -0.050989 0.518164 0.067 Uiso 1 1 d DG U . . .
H5B H 0.230486 -0.044172 0.564994 0.067 Uiso 1 1 d DG U . . .
OW1 O 0.25355(16) -0.2223(3) 0.47652(8) 0.0495(7) Uani 1 1 d G . . . .
HW1A H 0.248478 -0.211721 0.445606 0.074 Uiso 1 1 d G U . . .
HW1B H 0.233010 -0.311462 0.485837 0.074 Uiso 1 1 d G U . . .
N2 N 0.05255(12) 0.0282(3) 0.37727(8) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.46897(12) 1.1622(3) 0.88234(8) 0.0246(5) Uani 1 1 d . . . . .
C25 C 0.24898(13) 1.0008(3) 0.70587(8) 0.0138(5) Uani 1 1 d . . . . .
C26 C 0.25608(13) 1.1745(3) 0.70404(8) 0.0141(5) Uani 1 1 d . . . . .
C18 C 0.14346(13) 0.4740(3) 0.54262(9) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.11594(13) 0.4308(3) 0.43160(9) 0.0172(5) Uani 1 1 d . . . . .
C27 C 0.25999(13) 1.2691(3) 0.65639(9) 0.0147(5) Uani 1 1 d . . . . .
C19 C 0.36059(13) 0.3754(3) 0.46618(9) 0.0158(5) Uani 1 1 d . . . . .
C17 C 0.07045(13) 0.4888(3) 0.51875(9) 0.0150(5) Uani 1 1 d . . . . .
C16 C -0.01265(13) 0.4761(3) 0.45090(9) 0.0179(5) Uani 1 1 d . . . . .
H16 H -0.021447 0.459233 0.417570 0.022 Uiso 1 1 calc R U . . .
C28 C 0.26051(12) 1.2631(3) 0.74799(8) 0.0140(5) Uani 1 1 d . . . . .
H28 H 0.262073 1.379075 0.747076 0.017 Uiso 1 1 calc R U . . .
C20 C 0.43156(13) 0.4398(3) 0.48575(8) 0.0142(5) Uani 1 1 d . . . . .
C24 C 0.23298(14) 0.8979(3) 0.66073(9) 0.0168(5) Uani 1 1 d . . . . .
O8 O 0.38265(13) 0.7183(3) 0.58347(10) 0.0617(9) Uani 1 1 d . . . . .
C32 C 0.28165(13) 0.9036(3) 0.83986(9) 0.0152(5) Uani 1 1 d . . . . .
C33 C 0.25395(13) 0.9196(3) 0.75085(8) 0.0151(5) Uani 1 1 d . . . . .
H33 H 0.250923 0.803875 0.751749 0.018 Uiso 1 1 calc R U . . .
C22 C 0.50759(13) 0.5913(3) 0.54232(9) 0.0179(5) Uani 1 1 d . . . . .
H22 H 0.512554 0.653432 0.571013 0.021 Uiso 1 1 calc R U . . .
C21 C 0.43958(13) 0.5327(3) 0.52891(9) 0.0159(5) Uani 1 1 d . . . . .
C15 C 0.05769(13) 0.4654(3) 0.46837(9) 0.0148(5) Uani 1 1 d . . . . .
C31 C 0.26332(12) 1.0068(3) 0.79446(8) 0.0134(5) Uani 1 1 d . . . . .
C30 C 0.25677(13) 1.2831(3) 0.84002(9) 0.0148(5) Uani 1 1 d . . . . .
C29 C 0.26265(13) 1.1821(3) 0.79328(8) 0.0131(5) Uani 1 1 d . . . . .
C23 C 0.37753(14) 0.5889(3) 0.56070(9) 0.0196(5) Uani 1 1 d . . . . .
C34 C 0.49352(14) 1.0363(3) 0.97519(10) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.09086(14) -0.2635(4) 0.22210(11) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.094253 -0.259988 0.188055 0.035 Uiso 1 1 calc R U . . .
C8 C 0.07538(15) 0.0448(4) 0.32576(10) 0.0268(6) Uani 1 1 d . . . . .
H8A H 0.121746 0.100524 0.324983 0.032 Uiso 1 1 calc R U . . .
H8B H 0.040932 0.114217 0.308197 0.032 Uiso 1 1 calc R U . . .
C35 C 0.42658(15) 1.0979(4) 0.96145(10) 0.0290(7) Uani 1 1 d . . . . .
H35 H 0.389028 1.097115 0.983807 0.035 Uiso 1 1 calc R U . . .
C11 C 0.01106(15) 0.0052(4) 0.47378(10) 0.0258(6) Uani 1 1 d . . . . .
C4 C 0.08668(14) -0.1175(4) 0.24852(10) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.087391 -0.015458 0.232262 0.030 Uiso 1 1 calc R U . . .
C40 C 0.48798(15) 1.3923(4) 0.82325(10) 0.0267(6) Uani 1 1 d . . . . .
C43 C 0.54533(16) 1.7046(4) 0.80422(11) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.08139(14) -0.1220(4) 0.29970(10) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.08203(15) -0.2745(4) 0.32343(11) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.079209 -0.278478 0.357503 0.035 Uiso 1 1 calc R U . . .
C41 C 0.44824(16) 1.5354(4) 0.83169(11) 0.0326(7) Uani 1 1 d . . . . .
H41 H 0.401827 1.526056 0.843950 0.039 Uiso 1 1 calc R U . . .
C38 C 0.54825(15) 1.0451(4) 0.94095(10) 0.0289(7) Uani 1 1 d . . . . .
H38 H 0.594382 1.009054 0.949335 0.035 Uiso 1 1 calc R U . . .
N4 N 0.58530(15) 1.9977(4) 0.77739(12) 0.0471(8) Uani 1 1 d . . . . .
C2 C 0.09000(15) -0.4158(4) 0.24619(11) 0.0300(7) Uani 1 1 d . . . . .
C45 C 0.55797(16) 1.4085(4) 0.80583(11) 0.0318(7) Uani 1 1 d . . . . .
H45 H 0.585529 1.313473 0.800441 0.038 Uiso 1 1 calc R U . . .
C37 C 0.53460(16) 1.1067(4) 0.89484(11) 0.0326(7) Uani 1 1 d . . . . .
H37 H 0.571430 1.110094 0.871954 0.039 Uiso 1 1 calc R U . . .
C7 C 0.08684(16) -0.4207(4) 0.29698(12) 0.0332(7) Uani 1 1 d . . . . .
H7 H 0.087959 -0.522693 0.313257 0.040 Uiso 1 1 calc R U . . .
C44 C 0.58673(16) 1.5628(4) 0.79652(12) 0.0341(7) Uani 1 1 d . . . . .
H44 H 0.633621 1.572453 0.785132 0.041 Uiso 1 1 calc R U . . .
N1 N 0.08397(19) -0.6950(4) 0.19913(13) 0.0623(10) Uani 1 1 d . . . . .
C36 C 0.41533(15) 1.1601(4) 0.91499(10) 0.0291(7) Uani 1 1 d . . . . .
H36 H 0.370175 1.201069 0.906093 0.035 Uiso 1 1 calc R U . . .
C13 C -0.01696(16) 0.0415(5) 0.38871(11) 0.0368(8) Uani 1 1 d . . . . .
H13 H -0.050972 0.059203 0.363938 0.044 Uiso 1 1 calc R U . . .
C9 C 0.10210(16) 0.0029(4) 0.41216(11) 0.0365(8) Uani 1 1 d . . . . .
H9 H 0.150300 -0.006996 0.403620 0.044 Uiso 1 1 calc R U . . .
C1 C 0.08878(17) -0.5708(5) 0.21911(13) 0.0403(8) Uani 1 1 d . . . . .
C39 C 0.45557(16) 1.2237(4) 0.83133(10) 0.0302(7) Uani 1 1 d . . . . .
H39A H 0.404056 1.229345 0.825219 0.036 Uiso 1 1 calc R U . . .
H39B H 0.475895 1.145306 0.808124 0.036 Uiso 1 1 calc R U . . .
C42 C 0.47611(17) 1.6914(4) 0.82228(11) 0.0343(7) Uani 1 1 d . . . . .
H42 H 0.448779 1.786569 0.828001 0.041 Uiso 1 1 calc R U . . .
C10 C 0.08283(16) -0.0089(4) 0.46084(11) 0.0373(8) Uani 1 1 d . . . . .
H10 H 0.117917 -0.026184 0.484938 0.045 Uiso 1 1 calc R U . . .
C12 C -0.03878(17) 0.0293(5) 0.43635(11) 0.0420(9) Uani 1 1 d . . . . .
H12 H -0.087491 0.037401 0.443661 0.050 Uiso 1 1 calc R U . . .
C46 C 0.57060(16) 1.8673(4) 0.79046(12) 0.0353(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 O2 1.9831(17) 4_566 ?
Zn3 O7 2.0019(18) 4_566 ?
Zn3 O14 1.9825(17) 1_545 ?
Zn3 O17 1.9472(17) . ?
Zn2 O9 2.0047(17) . ?
Zn2 O4 1.9728(18) . ?
Zn2 O10 1.9047(18) . ?
Zn2 O13 1.9884(18) 1_545 ?
Zn1 O9 2.1424(18) . ?
Zn1 O12 2.0231(17) 1_545 ?
Zn1 O6 1.9767(16) . ?
Zn1 O3 1.9931(18) . ?
Zn1 O5 2.016(2) . ?
O2 C14 1.276(3) . ?
O9 C23 1.281(3) . ?
O12 C27 1.260(3) . ?
O4 C18 1.267(3) . ?
O6 C19 1.260(3) . ?
O7 C19 1.255(3) . ?
O10 C24 1.271(3) . ?
O14 C30 1.271(3) . ?
O3 C18 1.250(3) . ?
O13 C27 1.257(3) . ?
O17 C32 1.285(3) . ?
O11 C24 1.234(3) . ?
O16 C32 1.222(3) . ?
O15 C30 1.234(3) . ?
O1 C14 1.227(3) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8506 . ?
OW1 HW1A 0.8499 . ?
OW1 HW1B 0.8501 . ?
N2 C8 1.475(3) . ?
N2 C13 1.335(3) . ?
N2 C9 1.331(4) . ?
N3 C37 1.337(4) . ?
N3 C36 1.341(3) . ?
N3 C39 1.492(3) . ?
C25 C26 1.400(3) . ?
C25 C24 1.507(3) . ?
C25 C33 1.388(3) . ?
C26 C27 1.505(3) . ?
C26 C28 1.393(3) . ?
C18 C17 1.502(3) . ?
C14 C15 1.506(3) . ?
C19 C20 1.507(3) . ?
C17 C16 1.390(3) 3_566 ?
C17 C15 1.402(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(3) . ?
C20 C22 1.393(3) 3_666 ?
C20 C21 1.397(3) . ?
O8 C23 1.211(3) . ?
C32 C31 1.523(3) . ?
C33 H33 0.9300 . ?
C33 C31 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(3) . ?
C21 C23 1.516(3) . ?
C31 C29 1.406(3) . ?
C30 C29 1.513(3) . ?
C34 C34 1.488(5) 3_677 ?
C34 C35 1.385(4) . ?
C34 C38 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C3 C2 1.386(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.518(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(4) . ?
C11 C11 1.492(5) 3_556 ?
C11 C10 1.386(4) . ?
C11 C12 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(4) . ?
C40 C41 1.384(4) . ?
C40 C45 1.393(4) . ?
C40 C39 1.497(4) . ?
C43 C44 1.389(4) . ?
C43 C42 1.384(4) . ?
C43 C46 1.437(4) . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.370(4) . ?
N4 C46 1.138(4) . ?
C2 C7 1.385(4) . ?
C2 C1 1.445(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.372(4) . ?
C37 H37 0.9300 . ?
C7 H7 0.9300 . ?
C44 H44 0.9300 . ?
N1 C1 1.137(4) . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.366(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn3 O7 98.23(7) 4_566 4_566 ?
O14 Zn3 O2 118.27(8) 1_545 4_566 ?
O14 Zn3 O7 96.96(8) 1_545 4_566 ?
O17 Zn3 O2 120.65(7) . 4_566 ?
O17 Zn3 O7 120.84(8) . 4_566 ?
O17 Zn3 O14 100.53(8) . 1_545 ?
O4 Zn2 O9 96.43(8) . . ?
O4 Zn2 O13 106.24(8) . 1_545 ?
O10 Zn2 O9 127.62(8) . . ?
O10 Zn2 O4 123.85(8) . . ?
O10 Zn2 O13 96.13(8) . 1_545 ?
O13 Zn2 O9 103.54(7) 1_545 . ?
O12 Zn1 O9 88.67(7) 1_545 . ?
O6 Zn1 O9 86.12(7) . . ?
O6 Zn1 O12 137.97(7) . 1_545 ?
O6 Zn1 O3 112.70(8) . . ?
O6 Zn1 O5 91.85(8) . . ?
O3 Zn1 O9 95.84(7) . . ?
O3 Zn1 O12 109.32(7) . 1_545 ?
O3 Zn1 O5 94.05(10) . . ?
O5 Zn1 O9 169.92(10) . . ?
O5 Zn1 O12 86.24(8) . 1_545 ?
C14 O2 Zn3 109.94(15) . 4_565 ?
Zn2 O9 Zn1 101.13(7) . . ?
C23 O9 Zn2 111.06(16) . . ?
C23 O9 Zn1 145.03(17) . . ?
C27 O12 Zn1 123.01(16) . 1_565 ?
C18 O4 Zn2 121.11(16) . . ?
C19 O6 Zn1 130.21(16) . . ?
C19 O7 Zn3 126.74(16) . 4_565 ?
C24 O10 Zn2 122.49(17) . . ?
C30 O14 Zn3 124.00(16) . 1_565 ?
C18 O3 Zn1 134.24(17) . . ?
C27 O13 Zn2 127.53(16) . 1_565 ?
C32 O17 Zn3 124.85(16) . . ?
Zn1 O5 H5A 131.3 . . ?
Zn1 O5 H5B 124.1 . . ?
H5A O5 H5B 104.5 . . ?
HW1A OW1 HW1B 109.5 . . ?
C13 N2 C8 120.2(2) . . ?
C9 N2 C8 119.3(2) . . ?
C9 N2 C13 120.6(3) . . ?
C37 N3 C36 120.5(2) . . ?
C37 N3 C39 119.3(2) . . ?
C36 N3 C39 120.2(2) . . ?
C26 C25 C24 122.2(2) . . ?
C33 C25 C26 119.5(2) . . ?
C33 C25 C24 118.3(2) . . ?
C25 C26 C27 122.5(2) . . ?
C28 C26 C25 118.8(2) . . ?
C28 C26 C27 118.7(2) . . ?
O4 C18 C17 115.5(2) . . ?
O3 C18 O4 126.5(2) . . ?
O3 C18 C17 117.9(2) . . ?
O2 C14 C15 117.7(2) . . ?
O1 C14 O2 123.5(2) . . ?
O1 C14 C15 118.8(2) . . ?
O12 C27 C26 117.9(2) . . ?
O13 C27 O12 125.5(2) . . ?
O13 C27 C26 116.5(2) . . ?
O6 C19 C20 120.7(2) . . ?
O7 C19 O6 124.9(2) . . ?
O7 C19 C20 114.3(2) . . ?
C16 C17 C18 117.2(2) 3_566 . ?
C16 C17 C15 119.0(2) 3_566 . ?
C15 C17 C18 123.8(2) . . ?
C17 C16 H16 118.7 3_566 . ?
C15 C16 C17 122.6(2) . 3_566 ?
C15 C16 H16 118.7 . . ?
C26 C28 H28 119.2 . . ?
C26 C28 C29 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C22 C20 C19 117.1(2) 3_666 . ?
C22 C20 C21 118.5(2) 3_666 . ?
C21 C20 C19 124.4(2) . . ?
O10 C24 C25 114.1(2) . . ?
O11 C24 O10 125.7(2) . . ?
O11 C24 C25 120.1(2) . . ?
O17 C32 C31 115.1(2) . . ?
O16 C32 O17 126.3(2) . . ?
O16 C32 C31 118.3(2) . . ?
C25 C33 H33 119.1 . . ?
C31 C33 C25 121.7(2) . . ?
C31 C33 H33 119.1 . . ?
C20 C22 H22 118.9 3_666 . ?
C21 C22 C20 122.3(2) . 3_666 ?
C21 C22 H22 118.9 . . ?
C20 C21 C23 124.3(2) . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 C23 116.2(2) . . ?
C17 C15 C14 124.0(2) . . ?
C16 C15 C14 117.6(2) . . ?
C16 C15 C17 118.4(2) . . ?
C33 C31 C32 116.5(2) . . ?
C33 C31 C29 118.9(2) . . ?
C29 C31 C32 124.3(2) . . ?
O14 C30 C29 117.0(2) . . ?
O15 C30 O14 125.6(2) . . ?
O15 C30 C29 117.4(2) . . ?
C28 C29 C31 119.1(2) . . ?
C28 C29 C30 119.6(2) . . ?
C31 C29 C30 121.1(2) . . ?
O9 C23 C21 119.5(2) . . ?
O8 C23 O9 121.1(2) . . ?
O8 C23 C21 119.4(2) . . ?
C35 C34 C34 121.4(3) . 3_677 ?
C35 C34 C38 117.5(3) . . ?
C38 C34 C34 121.1(3) . 3_677 ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
N2 C8 C5 112.8(2) . . ?
H8A C8 H8B 107.8 . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C10 C11 C11 120.9(3) . 3_556 ?
C12 C11 C11 121.6(3) . 3_556 ?
C12 C11 C10 117.5(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 C39 120.5(3) . . ?
C45 C40 C39 120.8(3) . . ?
C44 C43 C46 121.4(3) . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 C46 118.0(3) . . ?
C4 C5 C8 116.7(2) . . ?
C6 C5 C8 124.1(2) . . ?
C6 C5 C4 119.2(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C34 C38 H38 119.9 . . ?
C37 C38 C34 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 119.0(3) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
N3 C37 C38 120.8(3) . . ?
N3 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
N3 C36 C35 120.5(3) . . ?
N3 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N2 C13 H13 119.6 . . ?
N2 C13 C12 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
N2 C9 H9 119.6 . . ?
N2 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
N1 C1 C2 175.9(4) . . ?
N3 C39 C40 111.8(2) . . ?
N3 C39 H39A 109.2 . . ?
N3 C39 H39B 109.2 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
N4 C46 C43 174.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A OW1 0.85 1.78 2.616(3) 167.3 . yes
O5 H5B O11 0.85 1.93 2.691(3) 147.7 1_545 yes
OW1 HW1A O15 0.85 1.83 2.681(3) 174.2 4_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 O2 C14 O1 -3.0(3) 4_565 . . . ?
Zn3 O2 C14 C15 177.34(17) 4_565 . . . ?
Zn3 O7 C19 O6 7.3(4) 4_565 . . . ?
Zn3 O7 C19 C20 -176.35(15) 4_565 . . . ?
Zn3 O14 C30 O15 -5.2(4) 1_565 . . . ?
Zn3 O14 C30 C29 172.88(15) 1_565 . . . ?
Zn3 O17 C32 O16 -19.9(3) . . . . ?
Zn3 O17 C32 C31 153.44(16) . . . . ?
Zn2 O9 C23 O8 -4.5(4) . . . . ?
Zn2 O9 C23 C21 177.05(18) . . . . ?
Zn2 O4 C18 O3 -11.0(3) . . . . ?
Zn2 O4 C18 C17 165.28(15) . . . . ?
Zn2 O10 C24 O11 -5.1(4) . . . . ?
Zn2 O10 C24 C25 173.41(15) . . . . ?
Zn2 O13 C27 O12 -18.8(4) 1_565 . . . ?
Zn2 O13 C27 C26 158.48(17) 1_565 . . . ?
Zn1 O9 C23 O8 -160.1(3) . . . . ?
Zn1 O9 C23 C21 21.4(5) . . . . ?
Zn1 O12 C27 O13 -28.0(3) 1_565 . . . ?
Zn1 O12 C27 C26 154.76(16) 1_565 . . . ?
Zn1 O6 C19 O7 -110.8(3) . . . . ?
Zn1 O6 C19 C20 73.1(3) . . . . ?
Zn1 O3 C18 O4 -24.3(4) . . . . ?
Zn1 O3 C18 C17 159.45(17) . . . . ?
O2 C14 C15 C17 -19.1(4) . . . . ?
O2 C14 C15 C16 160.2(2) . . . . ?
O4 C18 C17 C16 -62.8(3) . . . 3_566 ?
O4 C18 C17 C15 118.8(3) . . . . ?
O6 C19 C20 C22 111.6(3) . . . 3_666 ?
O6 C19 C20 C21 -70.7(3) . . . . ?
O7 C19 C20 C22 -64.9(3) . . . 3_666 ?
O7 C19 C20 C21 112.8(3) . . . . ?
O14 C30 C29 C28 -12.9(3) . . . . ?
O14 C30 C29 C31 173.3(2) . . . . ?
O3 C18 C17 C16 113.9(3) . . . 3_566 ?
O3 C18 C17 C15 -64.6(3) . . . . ?
O17 C32 C31 C33 -66.3(3) . . . . ?
O17 C32 C31 C29 120.4(3) . . . . ?
O16 C32 C31 C33 107.6(3) . . . . ?
O16 C32 C31 C29 -65.7(3) . . . . ?
O15 C30 C29 C28 165.4(2) . . . . ?
O15 C30 C29 C31 -8.5(4) . . . . ?
O1 C14 C15 C17 161.2(3) . . . . ?
O1 C14 C15 C16 -19.5(4) . . . . ?
N2 C8 C5 C4 166.0(2) . . . . ?
N2 C8 C5 C6 -14.1(4) . . . . ?
N2 C13 C12 C11 0.9(6) . . . . ?
N2 C9 C10 C11 0.2(5) . . . . ?
C25 C26 C27 O12 -38.5(3) . . . . ?
C25 C26 C27 O13 144.0(2) . . . . ?
C25 C26 C28 C29 4.2(4) . . . . ?
C25 C33 C31 C32 -169.2(2) . . . . ?
C25 C33 C31 C29 4.5(4) . . . . ?
C26 C25 C24 O10 140.6(2) . . . . ?
C26 C25 C24 O11 -40.8(4) . . . . ?
C26 C25 C33 C31 2.3(4) . . . . ?
C26 C28 C29 C31 2.6(4) . . . . ?
C26 C28 C29 C30 -171.3(2) . . . . ?
C18 C17 C15 C14 -3.1(4) . . . . ?
C18 C17 C15 C16 177.6(2) . . . . ?
C27 C26 C28 C29 -175.1(2) . . . . ?
C19 C20 C21 C22 -177.4(2) . . . . ?
C19 C20 C21 C23 -3.2(4) . . . . ?
C17 C16 C15 C14 -178.5(2) 3_566 . . . ?
C17 C16 C15 C17 0.8(4) 3_566 . . . ?
C16 C17 C15 C14 178.5(2) 3_566 . . . ?
C16 C17 C15 C16 -0.8(4) 3_566 . . . ?
C28 C26 C27 O12 140.7(2) . . . . ?
C28 C26 C27 O13 -36.8(3) . . . . ?
C20 C22 C21 C20 -0.3(4) 3_666 . . . ?
C20 C22 C21 C23 -174.9(2) 3_666 . . . ?
C20 C21 C23 O9 29.6(4) . . . . ?
C20 C21 C23 O8 -149.0(3) . . . . ?
C24 C25 C26 C27 -9.9(4) . . . . ?
C24 C25 C26 C28 170.9(2) . . . . ?
C24 C25 C33 C31 -175.2(2) . . . . ?
C32 C31 C29 C28 166.3(2) . . . . ?
C32 C31 C29 C30 -19.9(4) . . . . ?
C33 C25 C26 C27 172.7(2) . . . . ?
C33 C25 C26 C28 -6.6(4) . . . . ?
C33 C25 C24 O10 -42.0(3) . . . . ?
C33 C25 C24 O11 136.6(2) . . . . ?
C33 C31 C29 C28 -6.9(3) . . . . ?
C33 C31 C29 C30 167.0(2) . . . . ?
C22 C20 C21 C22 0.3(4) 3_666 . . . ?
C22 C20 C21 C23 174.5(2) 3_666 . . . ?
C22 C21 C23 O9 -156.1(2) . . . . ?
C22 C21 C23 O8 25.4(4) . . . . ?
C34 C34 C35 C36 -178.2(3) 3_677 . . . ?
C34 C34 C38 C37 177.6(3) 3_677 . . . ?
C34 C35 C36 N3 -0.1(5) . . . . ?
C34 C38 C37 N3 1.3(5) . . . . ?
C3 C4 C5 C8 -178.7(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C3 C2 C7 C6 2.2(4) . . . . ?
C8 N2 C13 C12 -178.8(3) . . . . ?
C8 N2 C9 C10 178.3(3) . . . . ?
C8 C5 C6 C7 179.3(3) . . . . ?
C35 C34 C38 C37 -2.5(4) . . . . ?
C11 C11 C10 C9 -179.3(3) 3_556 . . . ?
C11 C11 C12 C13 178.8(4) 3_556 . . . ?
C4 C3 C2 C7 -1.7(4) . . . . ?
C4 C3 C2 C1 175.2(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
C40 C45 C44 C43 -0.5(5) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C41 C40 C45 C44 -0.9(5) . . . . ?
C41 C40 C39 N3 -91.0(3) . . . . ?
C38 C34 C35 C36 1.9(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
C45 C40 C39 N3 90.7(3) . . . . ?
C37 N3 C36 C35 -1.3(4) . . . . ?
C37 N3 C39 C40 -74.9(3) . . . . ?
C44 C43 C42 C41 -1.2(5) . . . . ?
C36 N3 C37 C38 0.7(5) . . . . ?
C36 N3 C39 C40 106.2(3) . . . . ?
C13 N2 C8 C5 -94.3(3) . . . . ?
C13 N2 C9 C10 -0.5(5) . . . . ?
C9 N2 C8 C5 86.9(3) . . . . ?
C9 N2 C13 C12 0.0(5) . . . . ?
C1 C2 C7 C6 -174.7(3) . . . . ?
C39 N3 C37 C38 -178.2(3) . . . . ?
C39 N3 C36 C35 177.6(3) . . . . ?
C39 C40 C41 C42 -177.0(3) . . . . ?
C39 C40 C45 C44 177.3(3) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C12 C11 C10 C9 0.6(5) . . . . ?
C46 C43 C44 C45 -173.8(3) . . . . ?
C46 C43 C42 C41 174.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
