# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1573303'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.48 Report
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C35 Check
RESPONSE: This may be due to disorder in the C-alkyl tail of mixed macrocycles..
;
_vrf_PLAT412_1                   
;
PROBLEM: Short Intra XH3 .. XHn     H6S2   ..  H64A    ..       1.60 Ang.
RESPONSE: This may be due to disorder in the C-alkyl tail of mixed macrocycles..
;
_vrf_PLAT934_1                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....         39 Check
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT973_1                   
;
PROBLEM: Check Calcd Positive Residual Density on     Zn4       3.20 eA-3
RESPONSE: This may be due to the disorder of solvent molecules.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.80 eA-3
RESPONSE: This may be due to the disorder of solvent molecules.
;
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: Due to disorder, part of C-alkyl tails of mixed macrocycles and solvent molecules were refined isotropically
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.6 Ratio
RESPONSE: This may be due to disorder in the C-alkyl tail of mixed macrocycles..
;
_vrf_PLAT241_1_2                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C7S Check
RESPONSE: This may be due to the disorder of solvent molecules.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O1I Check
RESPONSE: This may be due to the disorder of solvent molecules.
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01527 Ang.
RESPONSE: This may be due to disorder in the C-alkyl tail of mixed macrocycles..
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O5     --  H5     ...     Please Check
RESPONSE: O5 forms the hydrogen bond with adjacent resorcinol moiety.
;
_vrf_PLAT973_1_2                 
;
PROBLEM: Check Calcd Positive Residual Density on     Zn3       1.61 eA-3
RESPONSE: This may be due to the disorder of solvent molecules.
;
# Added during the CSD deposition process: Friday 08 September 2017 04:48 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-butylpyrogallol[3]resorcin[1]arene, zinc, dimethylformamide, water'
_chemical_name_common            'P3R1C4, Zn, DMF, H2O'
_chemical_formula_moiety         'C300 H354 N12 O86 Zn18'
_chemical_formula_sum            'C300 H354 N12 O86 Zn18'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         6680.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   27.2432(17)
_cell_length_b                   36.6460(18)
_cell_length_c                   21.3526(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.492(2)
_cell_angle_gamma                90
_cell_volume                     18910.2(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      65.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             6932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.784
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124429
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         65.245
_diffrn_reflns_theta_full        65.245
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16441
_reflns_number_gt                12968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16441
_refine_ls_number_parameters     912
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1407
_refine_ls_wR_factor_ref         0.4756
_refine_ls_wR_factor_gt          0.4296
_refine_ls_goodness_of_fit_ref   2.258
_refine_ls_restrained_S_all      2.258
_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
Zn4 Zn 0.40679(4) 0.70744(3) 0.49849(5) 0.0500(3) Uani 1 1 d . . . . .
Zn5 Zn 0.64741(4) 0.65052(3) 0.40432(5) 0.0554(4) Uani 1 1 d . . . . .
Zn1 Zn 0.70447(5) 0.63732(3) 0.59724(5) 0.0559(4) Uani 1 1 d . . . . .
Zn3 Zn 0.42517(5) 0.55087(3) 0.74587(8) 0.0785(5) Uani 1 1 d . . . . .
Zn2 Zn 0.55504(8) 0.5000 0.84694(17) 0.1138(11) Uani 1 2 d S T P . .
O1 O 0.5768(2) 0.72349(13) 0.5797(2) 0.0471(11) Uani 1 1 d . . . . .
O10 O 0.4094(2) 0.67634(13) 0.5762(2) 0.0476(11) Uani 1 1 d . . . . .
O11 O 0.48576(19) 0.72277(13) 0.5769(2) 0.0450(10) Uani 1 1 d . . . . .
O9 O 0.4113(2) 0.65253(13) 0.6974(2) 0.0474(11) Uani 1 1 d . . . . .
O2 O 0.6576(2) 0.68174(14) 0.5809(2) 0.0504(11) Uani 1 1 d . . . . .
O14 O 0.6926(2) 0.61352(13) 0.3773(3) 0.0494(11) Uani 1 1 d . . . . .
O8 O 0.4459(2) 0.60292(13) 0.7832(3) 0.0542(12) Uani 1 1 d . . . . .
O15 O 0.6571(2) 0.56408(13) 0.2899(3) 0.0544(12) Uani 1 1 d . . . . .
O3 O 0.7459(2) 0.66220(17) 0.6994(3) 0.0610(14) Uani 1 1 d . . . . .
O13 O 0.6955(3) 0.63170(16) 0.5002(3) 0.0634(15) Uani 1 1 d . . . . .
O4E O 0.3710(2) 0.75509(15) 0.5102(3) 0.0582(13) Uani 1 1 d . . . . .
O16 O 0.6039(3) 0.5000 0.2561(4) 0.0562(18) Uani 1 2 d S T P . .
O7 O 0.5042(2) 0.54125(15) 0.8164(4) 0.0709(17) Uani 1 1 d . . . . .
O5E O 0.6890(3) 0.69626(17) 0.4001(3) 0.0671(15) Uani 1 1 d D . . . .
O12 O 0.7783(3) 0.61177(16) 0.6246(3) 0.0696(17) Uani 1 1 d . . . . .
O6 O 0.6131(3) 0.53920(17) 0.9025(4) 0.0743(17) Uani 1 1 d . . . . .
O4 O 0.7970(3) 0.6173(2) 0.8031(4) 0.084(2) Uani 1 1 d . . . . .
H4 H 0.7811 0.6062 0.7644 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5332(3) 0.71239(18) 0.7675(3) 0.0427(14) Uani 1 1 d . . . . .
H22 H 0.5624 0.7203 0.8113 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7747(4) 0.5000 0.3616(5) 0.045(2) Uani 1 2 d S T P . .
H52 H 0.8140 0.5000 0.3846 0.054 Uiso 1 2 calc R U P . .
C27 C 0.5315(3) 0.72506(19) 0.7049(4) 0.0459(15) Uani 1 1 d . . . . .
O17 O 0.8121(4) 0.5648(2) 0.7227(4) 0.094(3) Uani 1 1 d . . . . .
H17 H 0.7789 0.5690 0.6941 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4931(3) 0.68828(17) 0.7680(3) 0.0424(14) Uani 1 1 d . . . . .
C19 C 0.5011(3) 0.6056(2) 0.8283(4) 0.0527(17) Uani 1 1 d . . . . .
C55 C 0.6606(4) 0.5000 0.2903(6) 0.051(2) Uani 1 2 d S T P . .
C49 C 0.7374(3) 0.60175(18) 0.4380(4) 0.0452(14) Uani 1 1 d . . . . .
C24 C 0.4527(3) 0.67597(18) 0.7028(4) 0.0422(13) Uani 1 1 d . . . . .
C51 C 0.7775(3) 0.56992(19) 0.3683(4) 0.0470(15) Uani 1 1 d . . . . .
H51 H 0.7541 0.5885 0.3327 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6191(3) 0.7160(2) 0.6427(4) 0.0477(15) Uani 1 1 d . . . . .
C26 C 0.4911(3) 0.71207(18) 0.6430(3) 0.0426(14) Uani 1 1 d . . . . .
C48 C 0.7385(4) 0.6119(2) 0.5011(4) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.6616(3) 0.6939(2) 0.6438(3) 0.0480(15) Uani 1 1 d . . . . .
C6 C 0.7116(3) 0.6956(2) 0.7715(4) 0.0495(16) Uani 1 1 d . . . . .
C25 C 0.4505(3) 0.68820(18) 0.6398(3) 0.0441(14) Uani 1 1 d . . . . .
C7 C 0.7609(3) 0.6836(2) 0.8391(4) 0.0526(17) Uani 1 1 d . . . . .
H7 H 0.7923 0.6804 0.8277 0.063 Uiso 1 1 calc R U . . .
C45 C 0.8231(3) 0.5711(2) 0.5027(4) 0.0508(16) Uani 1 1 d . . . . .
H45 H 0.8526 0.5570 0.5034 0.061 Uiso 1 1 calc R U . . .
C53 C 0.7468(3) 0.53338(18) 0.3453(3) 0.0428(14) Uani 1 1 d . . . . .
C50 C 0.7803(3) 0.58115(19) 0.4384(4) 0.0468(15) Uani 1 1 d . . . . .
C54 C 0.6889(3) 0.53316(19) 0.3090(4) 0.0479(15) Uani 1 1 d . . . . .
C2 C 0.6238(3) 0.7284(2) 0.7069(4) 0.0465(15) Uani 1 1 d . . . . .
C46 C 0.8248(3) 0.5809(2) 0.5674(4) 0.0560(18) Uani 1 1 d . . . . .
C37 C 0.5130(4) 0.7026(2) 0.8949(4) 0.0557(17) Uani 1 1 d . . . . .
H37A H 0.5107 0.6913 0.9356 0.067 Uiso 1 1 calc R U . . .
H37B H 0.5522 0.7091 0.9105 0.067 Uiso 1 1 calc R U . . .
C1 C 0.6692(3) 0.7179(2) 0.7695(3) 0.0482(15) Uani 1 1 d . . . . .
H1 H 0.6715 0.7262 0.8129 0.058 Uiso 1 1 calc R U . . .
O5 O 0.7105(4) 0.5421(2) 0.9097(6) 0.106(3) Uani 1 1 d . . . . .
H5 H 0.7284 0.5378 0.9531 0.128 Uiso 1 1 calc R U . . .
C28 C 0.5756(3) 0.7507(2) 0.7063(4) 0.0489(15) Uani 1 1 d . . . . .
H28 H 0.5585 0.7644 0.6607 0.059 Uiso 1 1 calc R U . . .
C56 C 0.8699(5) 0.5000 0.6429(5) 0.057(3) Uani 1 2 d S T P . .
H56 H 0.8891 0.5000 0.6152 0.068 Uiso 1 2 calc R U P . .
C20 C 0.5282(3) 0.6387(2) 0.8574(4) 0.0491(16) Uani 1 1 d . . . . .
C8 C 0.7209(3) 0.6416(2) 0.9006(4) 0.0520(16) Uani 1 1 d . . . . .
H8 H 0.7091 0.6629 0.9154 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4954(3) 0.6739(2) 0.8354(4) 0.0483(15) Uani 1 1 d . . . . .
H21 H 0.4565 0.6671 0.8233 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5310(3) 0.5732(2) 0.8453(5) 0.062(2) Uani 1 1 d . . . . .
C59 C 0.8572(4) 0.5334(2) 0.6613(4) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.7067(3) 0.6842(2) 0.7072(4) 0.0524(17) Uani 1 1 d . . . . .
C15 C 0.5849(3) 0.6375(2) 0.9003(4) 0.0519(17) Uani 1 1 d . . . . .
H15 H 0.6040 0.6598 0.9186 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7813(4) 0.6012(2) 0.5664(4) 0.0574(18) Uani 1 1 d . . . . .
C29 C 0.7794(4) 0.7127(2) 0.8975(4) 0.0606(19) Uani 1 1 d . . . . .
H29A H 0.7854 0.7361 0.8787 0.073 Uiso 1 1 calc R U . . .
H29B H 0.7493 0.7166 0.9106 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7087(3) 0.6078(3) 0.9194(4) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.7496(3) 0.6459(2) 0.8611(4) 0.0567(18) Uani 1 1 d . . . . .
C60 C 0.8717(3) 0.5689(2) 0.6380(4) 0.0589(19) Uani 1 1 d . . . . .
H60 H 0.8744 0.5876 0.6734 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6152(3) 0.6056(2) 0.9178(4) 0.0535(17) Uani 1 1 d . . . . .
C41 C 0.5946(4) 0.7794(2) 0.7655(4) 0.0599(19) Uani 1 1 d . . . . .
H41A H 0.6099 0.7667 0.8117 0.072 Uiso 1 1 calc R U . . .
H41B H 0.6246 0.7942 0.7646 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5876(3) 0.5730(2) 0.8886(5) 0.062(2) Uani 1 1 d . . . . .
C14 C 0.6777(3) 0.6054(2) 0.9650(4) 0.0593(19) Uani 1 1 d . . . . .
H14 H 0.6867 0.5808 0.9878 0.071 Uiso 1 1 calc R U . . .
N1S N 0.3683(4) 0.8026(2) 0.5722(5) 0.079(2) Uani 1 1 d . . . . .
C61 C 0.8335(3) 0.5696(2) 0.3676(5) 0.0610(19) Uani 1 1 d . . . . .
H61A H 0.8278 0.5620 0.3202 0.073 Uiso 1 1 calc R U . . .
H61B H 0.8577 0.5512 0.4021 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7655(4) 0.6136(3) 0.8399(4) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.7515(5) 0.5791(3) 0.8553(6) 0.089(3) Uani 1 1 d . . . . .
H11 H 0.7609 0.5576 0.8383 0.107 Uiso 1 1 calc R U . . .
C38 C 0.4789(5) 0.7374(3) 0.8751(6) 0.079(3) Uani 1 1 d . . . . .
H38A H 0.4911 0.7520 0.9187 0.095 Uiso 1 1 calc R U . . .
H38B H 0.4892 0.7513 0.8432 0.095 Uiso 1 1 calc R U . . .
C33 C 0.6982(4) 0.6329(3) 1.0252(4) 0.070(2) Uani 1 1 d . . . . .
H33A H 0.7391 0.6318 1.0508 0.083 Uiso 1 1 calc R U . . .
H33B H 0.6878 0.6577 1.0049 0.083 Uiso 1 1 calc R U . . .
C58 C 0.8299(4) 0.5326(2) 0.7019(4) 0.069(2) Uani 1 1 d . . . . .
O1I O 0.6545(4) 0.6055(2) 0.6223(5) 0.097(2) Uani 1 1 d . . . . .
C57 C 0.8160(7) 0.5000 0.7230(7) 0.075(4) Uani 1 2 d S T P . .
H57 H 0.7975 0.5000 0.7513 0.091 Uiso 1 2 calc R U P . .
C12 C 0.7241(5) 0.5769(3) 0.8955(6) 0.082(3) Uani 1 1 d . . . . .
C1S C 0.3836(4) 0.7704(3) 0.5658(5) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.8320(4) 0.7026(3) 0.9634(5) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.8579 0.6903 0.9496 0.086 Uiso 1 1 calc R U . . .
H30B H 0.8230 0.6854 0.9923 0.086 Uiso 1 1 calc R U . . .
C65 C 0.9278(4) 0.5686(3) 0.6377(5) 0.080(3) Uani 1 1 d . . . . .
H65A H 0.9332 0.5925 0.6201 0.097 Uiso 1 1 calc R U . . .
H65B H 0.9271 0.5496 0.6043 0.097 Uiso 1 1 calc R U . . .
C8S C 0.5869(6) 0.6276(4) 0.7315(7) 0.100(4) Uani 1 1 d . . . . .
H8S1 H 0.5480 0.6269 0.7213 0.150 Uiso 1 1 calc R U . . .
H8S2 H 0.6084 0.6110 0.7708 0.150 Uiso 1 1 calc R U . . .
H8S3 H 0.6012 0.6525 0.7444 0.150 Uiso 1 1 calc R U . . .
C42 C 0.5488(5) 0.8043(3) 0.7592(6) 0.084(3) Uani 1 1 d . . . . .
H42A H 0.5344 0.8175 0.7136 0.100 Uiso 1 1 calc R U . . .
H42B H 0.5182 0.7894 0.7583 0.100 Uiso 1 1 calc R U . . .
C32 C 0.8280(5) 0.7572(3) 1.0330(6) 0.088(3) Uani 1 1 d . . . . .
H32A H 0.8492 0.7783 1.0604 0.132 Uiso 1 1 calc R U . . .
H32B H 0.7939 0.7657 0.9927 0.132 Uiso 1 1 calc R U . . .
H32C H 0.8186 0.7415 1.0630 0.132 Uiso 1 1 calc R U . . .
O2I O 0.5745(7) 0.5000 0.7597(12) 0.160(7) Uani 1 2 d S T P . .
C66 C 0.9777(5) 0.5613(4) 0.7108(7) 0.106(4) Uani 1 1 d . . . . .
H66A H 0.9740 0.5368 0.7278 0.127 Uiso 1 1 calc R U . . .
H66B H 0.9783 0.5796 0.7451 0.127 Uiso 1 1 calc R U . . .
C62 C 0.8637(5) 0.6075(3) 0.3861(6) 0.083(3) Uani 1 1 d . . . . .
H62A H 0.8754 0.6130 0.4364 0.100 Uiso 1 1 calc R U . . .
H62B H 0.8974 0.6058 0.3799 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8604(5) 0.7370(4) 1.0080(6) 0.093(3) Uani 1 1 d . . . . .
H31A H 0.8951 0.7294 1.0492 0.112 Uiso 1 1 calc R U . . .
H31B H 0.8705 0.7535 0.9790 0.112 Uiso 1 1 calc R U . . .
C5S C 0.7379(5) 0.7601(3) 0.3866(7) 0.098(4) Uani 1 1 d D . . . .
H5S1 H 0.7543 0.7790 0.3695 0.147 Uiso 1 1 calc R U . . .
H5S2 H 0.7030 0.7691 0.3836 0.147 Uiso 1 1 calc R U . . .
H5S3 H 0.7636 0.7543 0.4358 0.147 Uiso 1 1 calc R U . . .
C2S C 0.3841(7) 0.8207(4) 0.6396(7) 0.118(5) Uani 1 1 d . . . . .
H2S1 H 0.3675 0.8451 0.6311 0.177 Uiso 1 1 calc R U . . .
H2S2 H 0.3710 0.8064 0.6677 0.177 Uiso 1 1 calc R U . . .
H2S3 H 0.4245 0.8229 0.6653 0.177 Uiso 1 1 calc R U . . .
N2S N 0.7275(8) 0.7280(3) 0.3440(7) 0.161(8) Uani 1 1 d D . . . .
O3I O 0.4335(9) 0.5525(6) 0.6439(11) 0.245(11) Uani 1 1 d . . . . .
N3S N 0.5917(6) 0.6160(6) 0.6683(9) 0.152(6) Uani 1 1 d . . . . .
C4S C 0.7049(8) 0.6976(4) 0.3561(8) 0.145(8) Uani 1 1 d D . . . .
C63 C 0.8299(7) 0.6376(4) 0.3434(7) 0.120(6) Uani 1 1 d . . . . .
H63A H 0.7972 0.6406 0.3516 0.144 Uiso 1 1 calc R U . . .
H63B H 0.8166 0.6319 0.2928 0.144 Uiso 1 1 calc R U . . .
C34 C 0.6760(6) 0.6272(5) 1.0775(7) 0.115(5) Uani 1 1 d . . . . .
H34A H 0.6351 0.6276 1.0508 0.137 Uiso 1 1 calc R U . . .
H34B H 0.6867 0.6023 1.0971 0.137 Uiso 1 1 calc R U . . .
C43 C 0.5654(8) 0.8312(4) 0.8164(10) 0.123(5) Uani 1 1 d . . . . .
H43A H 0.5864 0.8508 0.8075 0.147 Uiso 1 1 calc R U . . .
H43B H 0.5910 0.8191 0.8611 0.147 Uiso 1 1 calc R U . . .
C3S C 0.3294(10) 0.8235(4) 0.5144(8) 0.174(11) Uani 1 1 d . . . . .
H3S1 H 0.3240 0.8472 0.5317 0.261 Uiso 1 1 calc R U . . .
H3S2 H 0.3434 0.8273 0.4800 0.261 Uiso 1 1 calc R U . . .
H3S3 H 0.2940 0.8105 0.4918 0.261 Uiso 1 1 calc R U . . .
C39 C 0.4199(9) 0.7357(5) 0.8423(16) 0.172(10) Uani 1 1 d . . . . .
H39A H 0.4081 0.7237 0.7960 0.206 Uiso 1 1 calc R U . . .
H39B H 0.4104 0.7187 0.8711 0.206 Uiso 1 1 calc R U . . .
C67 C 1.0331(7) 0.5634(7) 0.7055(11) 0.159(8) Uani 1 1 d . . . . .
H67A H 1.0322 0.5467 0.6685 0.191 Uiso 1 1 calc R U . . .
H67B H 1.0400 0.5885 0.6946 0.191 Uiso 1 1 calc R U . . .
C9S C 0.5417(16) 0.6225(11) 0.5995(19) 0.250 Uiso 1 1 d . U . . .
H9S1 H 0.5087 0.6224 0.6066 0.375 Uiso 1 1 calc R U . . .
H9S2 H 0.5450 0.6463 0.5807 0.375 Uiso 1 1 calc R U . . .
H9S3 H 0.5387 0.6033 0.5661 0.375 Uiso 1 1 calc R U . . .
C64 C 0.8631(9) 0.6736(5) 0.3615(11) 0.159(9) Uani 1 1 d . . . . .
H64A H 0.8393 0.6933 0.3320 0.239 Uiso 1 1 calc R U . . .
H64B H 0.8758 0.6795 0.4113 0.239 Uiso 1 1 calc R U . . .
H64C H 0.8951 0.6709 0.3526 0.239 Uiso 1 1 calc R U . . .
C36 C 0.6637(8) 0.6465(7) 1.1882(11) 0.154(8) Uani 1 1 d . . . . .
H36A H 0.6784 0.6650 1.2254 0.231 Uiso 1 1 calc R U . . .
H36B H 0.6235 0.6493 1.1611 0.231 Uiso 1 1 calc R U . . .
H36C H 0.6723 0.6221 1.2096 0.231 Uiso 1 1 calc R U . . .
C44 C 0.5146(17) 0.8505(10) 0.828(2) 0.250 Uiso 1 1 d . U . . .
H44A H 0.5304 0.8678 0.8670 0.375 Uiso 1 1 calc R U . . .
H44B H 0.4895 0.8634 0.7844 0.375 Uiso 1 1 calc R U . . .
H44C H 0.4941 0.8316 0.8382 0.375 Uiso 1 1 calc R U . . .
C35 C 0.6918(18) 0.6515(10) 1.1354(12) 0.32(3) Uani 1 1 d . . . . .
H35A H 0.6838 0.6766 1.1162 0.386 Uiso 1 1 calc R U . . .
H35B H 0.7324 0.6496 1.1644 0.386 Uiso 1 1 calc R U . . .
C7S C 0.640(2) 0.6151(12) 0.672(2) 0.250 Uiso 1 1 d . U . . .
C40 C 0.3854(17) 0.7662(10) 0.829(2) 0.250 Uiso 1 1 d . U . . .
H40A H 0.3467 0.7584 0.8066 0.375 Uiso 1 1 calc R U . . .
H40B H 0.3939 0.7783 0.8743 0.375 Uiso 1 1 calc R U . . .
H40C H 0.3916 0.7833 0.7986 0.375 Uiso 1 1 calc R U . . .
C6S C 0.7494(15) 0.7286(9) 0.2929(16) 0.250 Uiso 1 1 d D U . . .
H6S1 H 0.7638 0.7529 0.2919 0.375 Uiso 1 1 calc R U . . .
H6S2 H 0.7793 0.7106 0.3066 0.375 Uiso 1 1 calc R U . . .
H6S3 H 0.7197 0.7225 0.2459 0.375 Uiso 1 1 calc R U . . .
C68 C 1.0773(17) 0.5516(10) 0.778(2) 0.250 Uiso 1 1 d . U . . .
H68A H 1.1137 0.5521 0.7794 0.375 Uiso 1 1 calc R U . . .
H68B H 1.0773 0.5683 0.8141 0.375 Uiso 1 1 calc R U . . .
H68C H 1.0694 0.5267 0.7881 0.375 Uiso 1 1 calc R U . . .
O2E O 0.5493(15) 0.5000 0.9476(18) 0.250 Uiso 1 2 d S U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn4 O10 1.987(5) . ?
Zn4 O1 2.005(5) 2_656 ?
Zn4 O2 2.024(5) 2_656 ?
Zn4 O4E 2.071(5) . ?
Zn4 O11 2.103(5) . ?
Zn5 O13 1.977(5) . ?
Zn5 O10 2.015(5) 2_656 ?
Zn5 O9 2.018(5) 2_656 ?
Zn5 O5E 2.049(6) . ?
Zn5 O14 2.085(5) . ?
Zn1 O13 1.981(5) . ?
Zn1 O2 1.997(5) . ?
Zn1 O1I 2.042(8) . ?
Zn1 O12 2.044(7) . ?
Zn1 O3 2.143(5) . ?
Zn3 O7 2.009(6) . ?
Zn3 O16 2.018(3) 5_666 ?
Zn3 O8 2.044(5) . ?
Zn3 O15 2.064(5) 2_656 ?
Zn3 O3I 2.29(3) . ?
Zn2 O7 1.948(6) . ?
Zn2 O7 1.948(6) 6_565 ?
Zn2 O6 2.060(6) . ?
Zn2 O6 2.060(6) 6_565 ?
Zn2 O2I 2.16(2) . ?
Zn2 O2E 2.23(3) . ?
O1 C3 1.334(9) . ?
O1 Zn4 2.005(5) 2_656 ?
O10 C25 1.372(8) . ?
O10 Zn5 2.015(5) 2_656 ?
O11 C26 1.404(8) . ?
O9 C24 1.379(8) . ?
O9 Zn5 2.018(5) 2_656 ?
O2 C4 1.370(8) . ?
O2 Zn4 2.024(5) 2_656 ?
O14 C49 1.376(9) . ?
O8 C19 1.364(9) . ?
O15 C54 1.370(9) . ?
O15 Zn3 2.064(5) 2_656 ?
O3 C5 1.409(9) . ?
O13 C48 1.372(11) . ?
O4E C1S 1.210(11) . ?
O16 C55 1.369(13) . ?
O16 Zn3 2.018(3) 5_666 ?
O16 Zn3 2.018(3) 2_656 ?
O7 C18 1.365(10) . ?
O5E C4S 1.202(12) . ?
O12 C47 1.341(10) . ?
O6 C17 1.384(10) . ?
O4 C10 1.412(13) . ?
O4 H4 0.8400 . ?
C22 C27 1.397(10) . ?
C22 C23 1.408(10) . ?
C22 H22 0.9500 . ?
C52 C53 1.397(8) 6_565 ?
C52 C53 1.397(8) . ?
C52 H52 0.9500 . ?
C27 C26 1.357(10) . ?
C27 C28 1.513(10) . ?
O17 C58 1.420(12) . ?
O17 H17 0.8400 . ?
C23 C24 1.392(10) . ?
C23 C21 1.507(9) . ?
C19 C18 1.391(12) . ?
C19 C20 1.408(10) . ?
C55 C54 1.396(9) 6_565 ?
C55 C54 1.396(9) . ?
C49 C48 1.384(11) . ?
C49 C50 1.388(11) . ?
C24 C25 1.392(10) . ?
C51 C50 1.520(10) . ?
C51 C61 1.532(11) . ?
C51 C53 1.535(10) . ?
C51 H51 1.0000 . ?
C3 C2 1.393(10) . ?
C3 C4 1.405(11) . ?
C26 C25 1.388(10) . ?
C48 C47 1.399(11) . ?
C4 C5 1.390(10) . ?
C6 C5 1.380(10) . ?
C6 C1 1.400(11) . ?
C6 C7 1.513(10) . ?
C7 C9 1.536(12) . ?
C7 C29 1.537(10) . ?
C7 H7 1.0000 . ?
C45 C50 1.380(10) . ?
C45 C46 1.408(11) . ?
C45 H45 0.9500 . ?
C53 C54 1.398(10) . ?
C2 C1 1.392(10) . ?
C2 C28 1.543(10) . ?
C46 C47 1.388(12) . ?
C46 C60 1.524(11) . ?
C37 C38 1.517(14) . ?
C37 C21 1.546(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C1 H1 0.9500 . ?
O5 C12 1.401(14) . ?
O5 H5 0.8400 . ?
C28 C41 1.539(10) . ?
C28 H28 1.0000 . ?
C56 C59 1.378(10) 6_565 ?
C56 C59 1.378(10) . ?
C56 H56 0.9500 . ?
C20 C15 1.388(11) . ?
C20 C21 1.514(11) . ?
C8 C13 1.390(12) . ?
C8 C9 1.400(12) . ?
C8 H8 0.9500 . ?
C21 H21 1.0000 . ?
C18 C17 1.386(11) . ?
C59 C58 1.380(15) . ?
C59 C60 1.507(12) . ?
C15 C16 1.378(11) . ?
C15 H15 0.9500 . ?
C29 C30 1.520(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C13 C12 1.384(15) . ?
C13 C14 1.557(13) . ?
C9 C10 1.406(13) . ?
C60 C65 1.531(15) . ?
C60 H60 1.0000 . ?
C16 C17 1.395(12) . ?
C16 C14 1.528(11) . ?
C41 C42 1.502(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C14 C33 1.523(13) . ?
C14 H14 1.0000 . ?
N1S C1S 1.278(13) . ?
N1S C3S 1.425(15) . ?
N1S C2S 1.459(16) . ?
C61 C62 1.571(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C10 C11 1.402(17) . ?
C11 C12 1.376(17) . ?
C11 H11 0.9500 . ?
C38 C39 1.43(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C33 C34 1.510(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C58 C57 1.390(13) . ?
O1I C7S 1.33(4) . ?
C57 C58 1.390(13) 6_565 ?
C57 H57 0.9500 . ?
C30 C31 1.555(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C65 C66 1.547(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C8S N3S 1.48(2) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C42 C43 1.468(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C32 C31 1.431(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C66 C67 1.57(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C62 C63 1.45(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C5S N2S 1.434(13) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C4S 1.355(13) . ?
N2S C6S 1.466(17) . ?
N3S C7S 1.29(5) . ?
N3S C9S 1.49(4) . ?
C63 C64 1.54(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C34 C35 1.42(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C43 C44 1.67(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C39 C40 1.40(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C67 C68 1.52(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C36 C35 1.64(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
O10 Zn4 O1 158.1(2) . 2_656 ?
O10 Zn4 O2 96.7(2) . 2_656 ?
O1 Zn4 O2 83.0(2) 2_656 2_656 ?
O10 Zn4 O4E 102.7(2) . . ?
O1 Zn4 O4E 98.7(2) 2_656 . ?
O2 Zn4 O4E 102.7(2) 2_656 . ?
O10 Zn4 O11 81.87(18) . . ?
O1 Zn4 O11 92.63(19) 2_656 . ?
O2 Zn4 O11 164.7(2) 2_656 . ?
O4E Zn4 O11 92.5(2) . . ?
O13 Zn5 O10 98.9(2) . 2_656 ?
O13 Zn5 O9 160.8(2) . 2_656 ?
O10 Zn5 O9 84.34(19) 2_656 2_656 ?
O13 Zn5 O5E 102.5(3) . . ?
O10 Zn5 O5E 96.8(2) 2_656 . ?
O9 Zn5 O5E 95.9(2) 2_656 . ?
O13 Zn5 O14 82.3(2) . . ?
O10 Zn5 O14 166.2(2) 2_656 . ?
O9 Zn5 O14 90.15(19) 2_656 . ?
O5E Zn5 O14 96.3(2) . . ?
O13 Zn1 O2 98.2(2) . . ?
O13 Zn1 O1I 116.1(3) . . ?
O2 Zn1 O1I 93.5(3) . . ?
O13 Zn1 O12 83.2(2) . . ?
O2 Zn1 O12 152.7(3) . . ?
O1I Zn1 O12 110.5(3) . . ?
O13 Zn1 O3 149.5(3) . . ?
O2 Zn1 O3 79.9(2) . . ?
O1I Zn1 O3 94.4(3) . . ?
O12 Zn1 O3 85.3(2) . . ?
O7 Zn3 O16 97.4(3) . 5_666 ?
O7 Zn3 O8 82.2(2) . . ?
O16 Zn3 O8 154.9(3) 5_666 . ?
O7 Zn3 O15 157.5(3) . 2_656 ?
O16 Zn3 O15 82.0(2) 5_666 2_656 ?
O8 Zn3 O15 89.0(2) . 2_656 ?
O7 Zn3 O3I 100.1(6) . . ?
O16 Zn3 O3I 102.4(6) 5_666 . ?
O8 Zn3 O3I 102.4(6) . . ?
O15 Zn3 O3I 102.1(5) 2_656 . ?
O7 Zn2 O7 101.8(3) . 6_565 ?
O7 Zn2 O6 83.7(2) . . ?
O7 Zn2 O6 166.5(4) 6_565 . ?
O7 Zn2 O6 166.5(4) . 6_565 ?
O7 Zn2 O6 83.7(2) 6_565 6_565 ?
O6 Zn2 O6 88.4(4) . 6_565 ?
O7 Zn2 O2I 97.5(4) . . ?
O7 Zn2 O2I 97.5(4) 6_565 . ?
O6 Zn2 O2I 93.9(4) . . ?
O6 Zn2 O2I 93.9(4) 6_565 . ?
O7 Zn2 O2E 88.1(7) . . ?
O7 Zn2 O2E 88.1(7) 6_565 . ?
O6 Zn2 O2E 79.7(7) . . ?
O6 Zn2 O2E 79.7(7) 6_565 . ?
O2I Zn2 O2E 171.0(11) . . ?
C3 O1 Zn4 111.1(4) . 2_656 ?
C25 O10 Zn4 110.1(4) . . ?
C25 O10 Zn5 107.4(4) . 2_656 ?
Zn4 O10 Zn5 135.0(2) . 2_656 ?
C26 O11 Zn4 108.6(4) . . ?
C24 O9 Zn5 108.9(4) . 2_656 ?
C4 O2 Zn1 109.8(4) . . ?
C4 O2 Zn4 108.4(4) . 2_656 ?
Zn1 O2 Zn4 139.7(3) . 2_656 ?
C49 O14 Zn5 108.9(4) . . ?
C19 O8 Zn3 111.0(4) . . ?
C54 O15 Zn3 110.3(4) . 2_656 ?
C5 O3 Zn1 107.0(4) . . ?
C48 O13 Zn5 110.6(5) . . ?
C48 O13 Zn1 110.4(5) . . ?
Zn5 O13 Zn1 138.6(3) . . ?
C1S O4E Zn4 125.0(6) . . ?
C55 O16 Zn3 110.2(2) . 5_666 ?
C55 O16 Zn3 110.2(2) . 2_656 ?
Zn3 O16 Zn3 134.9(4) 5_666 2_656 ?
C18 O7 Zn2 111.4(5) . . ?
C18 O7 Zn3 110.6(5) . . ?
Zn2 O7 Zn3 137.5(3) . . ?
C4S O5E Zn5 118.3(7) . . ?
C47 O12 Zn1 109.9(5) . . ?
C17 O6 Zn2 108.9(5) . . ?
C10 O4 H4 109.5 . . ?
C27 C22 C23 122.2(6) . . ?
C27 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C53 C52 C53 122.2(9) 6_565 . ?
C53 C52 H52 118.9 6_565 . ?
C53 C52 H52 118.9 . . ?
C26 C27 C22 118.1(7) . . ?
C26 C27 C28 121.0(6) . . ?
C22 C27 C28 120.8(6) . . ?
C58 O17 H17 109.5 . . ?
C24 C23 C22 117.0(6) . . ?
C24 C23 C21 120.4(6) . . ?
C22 C23 C21 122.5(6) . . ?
O8 C19 C18 116.4(6) . . ?
O8 C19 C20 123.8(7) . . ?
C18 C19 C20 119.8(7) . . ?
O16 C55 C54 119.5(5) . 6_565 ?
O16 C55 C54 119.4(5) . . ?
C54 C55 C54 121.0(10) 6_565 . ?
O14 C49 C48 116.4(6) . . ?
O14 C49 C50 123.6(6) . . ?
C48 C49 C50 120.0(7) . . ?
O9 C24 C25 116.8(6) . . ?
O9 C24 C23 121.6(6) . . ?
C25 C24 C23 121.5(6) . . ?
C50 C51 C61 114.5(6) . . ?
C50 C51 C53 108.8(5) . . ?
C61 C51 C53 112.9(6) . . ?
C50 C51 H51 106.7 . . ?
C61 C51 H51 106.7 . . ?
C53 C51 H51 106.7 . . ?
O1 C3 C2 124.8(7) . . ?
O1 C3 C4 117.1(6) . . ?
C2 C3 C4 118.0(6) . . ?
C27 C26 C25 122.5(6) . . ?
C27 C26 O11 122.8(6) . . ?
C25 C26 O11 114.6(6) . . ?
O13 C48 C49 119.6(7) . . ?
O13 C48 C47 118.4(7) . . ?
C49 C48 C47 121.9(8) . . ?
O2 C4 C5 120.4(6) . . ?
O2 C4 C3 118.6(6) . . ?
C5 C4 C3 121.0(6) . . ?
C5 C6 C1 116.4(6) . . ?
C5 C6 C7 119.9(7) . . ?
C1 C6 C7 123.6(6) . . ?
O10 C25 C26 121.0(6) . . ?
O10 C25 C24 120.4(6) . . ?
C26 C25 C24 118.6(6) . . ?
C6 C7 C9 109.7(6) . . ?
C6 C7 C29 112.8(7) . . ?
C9 C7 C29 114.4(6) . . ?
C6 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
C29 C7 H7 106.4 . . ?
C50 C45 C46 122.6(7) . . ?
C50 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C52 C53 C54 118.5(7) . . ?
C52 C53 C51 122.0(6) . . ?
C54 C53 C51 119.5(6) . . ?
C45 C50 C49 118.3(7) . . ?
C45 C50 C51 122.9(7) . . ?
C49 C50 C51 118.9(6) . . ?
O15 C54 C55 116.4(7) . . ?
O15 C54 C53 123.8(6) . . ?
C55 C54 C53 119.8(7) . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 C28 122.1(6) . . ?
C3 C2 C28 118.2(6) . . ?
C47 C46 C45 118.7(7) . . ?
C47 C46 C60 119.4(7) . . ?
C45 C46 C60 121.9(8) . . ?
C38 C37 C21 115.1(7) . . ?
C38 C37 H37A 108.5 . . ?
C21 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C21 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C2 C1 C6 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C6 C1 H1 118.5 . . ?
C12 O5 H5 109.5 . . ?
C27 C28 C41 113.8(6) . . ?
C27 C28 C2 109.6(6) . . ?
C41 C28 C2 113.1(6) . . ?
C27 C28 H28 106.6 . . ?
C41 C28 H28 106.6 . . ?
C2 C28 H28 106.6 . . ?
C59 C56 C59 125.3(12) 6_565 . ?
C59 C56 H56 117.4 6_565 . ?
C59 C56 H56 117.4 . . ?
C15 C20 C19 117.4(7) . . ?
C15 C20 C21 123.5(7) . . ?
C19 C20 C21 118.9(7) . . ?
C13 C8 C9 123.3(8) . . ?
C13 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C23 C21 C20 110.7(6) . . ?
C23 C21 C37 114.0(6) . . ?
C20 C21 C37 114.1(6) . . ?
C23 C21 H21 105.7 . . ?
C20 C21 H21 105.7 . . ?
C37 C21 H21 105.7 . . ?
O7 C18 C17 119.7(7) . . ?
O7 C18 C19 119.2(7) . . ?
C17 C18 C19 121.0(7) . . ?
C56 C59 C58 116.2(8) . . ?
C56 C59 C60 122.2(9) . . ?
C58 C59 C60 121.7(8) . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 O3 123.9(6) . . ?
C4 C5 O3 114.1(6) . . ?
C16 C15 C20 123.5(7) . . ?
C16 C15 H15 118.3 . . ?
C20 C15 H15 118.3 . . ?
O12 C47 C46 123.9(7) . . ?
O12 C47 C48 117.6(8) . . ?
C46 C47 C48 118.5(7) . . ?
C30 C29 C7 113.4(8) . . ?
C30 C29 H29A 108.9 . . ?
C7 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C7 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C12 C13 C8 118.0(9) . . ?
C12 C13 C14 121.9(9) . . ?
C8 C13 C14 120.1(8) . . ?
C8 C9 C10 116.1(8) . . ?
C8 C9 C7 122.2(7) . . ?
C10 C9 C7 121.7(8) . . ?
C59 C60 C46 110.4(6) . . ?
C59 C60 C65 114.2(8) . . ?
C46 C60 C65 112.4(7) . . ?
C59 C60 H60 106.4 . . ?
C46 C60 H60 106.4 . . ?
C65 C60 H60 106.4 . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 C14 121.9(7) . . ?
C17 C16 C14 119.7(7) . . ?
C42 C41 C28 113.0(8) . . ?
C42 C41 H41A 109.0 . . ?
C28 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C28 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O6 C17 C18 116.2(7) . . ?
O6 C17 C16 123.9(7) . . ?
C18 C17 C16 119.9(7) . . ?
C33 C14 C16 114.5(8) . . ?
C33 C14 C13 113.4(7) . . ?
C16 C14 C13 110.4(6) . . ?
C33 C14 H14 105.9 . . ?
C16 C14 H14 105.9 . . ?
C13 C14 H14 105.9 . . ?
C1S N1S C3S 123.6(10) . . ?
C1S N1S C2S 124.3(9) . . ?
C3S N1S C2S 111.7(9) . . ?
C51 C61 C62 113.4(8) . . ?
C51 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C51 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C11 C10 C9 121.8(9) . . ?
C11 C10 O4 121.2(9) . . ?
C9 C10 O4 117.0(9) . . ?
C12 C11 C10 118.9(9) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C39 C38 C37 120.4(11) . . ?
C39 C38 H38A 107.2 . . ?
C37 C38 H38A 107.2 . . ?
C39 C38 H38B 107.2 . . ?
C37 C38 H38B 107.2 . . ?
H38A C38 H38B 106.9 . . ?
C34 C33 C14 114.7(9) . . ?
C34 C33 H33A 108.6 . . ?
C14 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C14 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C59 C58 C57 121.9(9) . . ?
C59 C58 O17 122.7(9) . . ?
C57 C58 O17 115.4(10) . . ?
C7S O1I Zn1 122(2) . . ?
C58 C57 C58 118.6(14) 6_565 . ?
C58 C57 H57 120.7 6_565 . ?
C58 C57 H57 120.7 . . ?
C11 C12 C13 121.8(10) . . ?
C11 C12 O5 117.5(11) . . ?
C13 C12 O5 120.6(11) . . ?
O4E C1S N1S 125.0(9) . . ?
C29 C30 C31 111.0(9) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C60 C65 C66 114.3(11) . . ?
C60 C65 H65A 108.7 . . ?
C66 C65 H65A 108.7 . . ?
C60 C65 H65B 108.7 . . ?
C66 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
N3S C8S H8S1 109.5 . . ?
N3S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N3S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C43 C42 C41 114.1(11) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C65 C66 C67 110.3(13) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C63 C62 C61 114.1(10) . . ?
C63 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C32 C31 C30 115.5(10) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
N2S C5S H5S1 109.5 . . ?
N2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4S N2S C5S 121.9(11) . . ?
C4S N2S C6S 122.0(16) . . ?
C5S N2S C6S 115.6(16) . . ?
C7S N3S C8S 118(2) . . ?
C7S N3S C9S 120(3) . . ?
C8S N3S C9S 115(2) . . ?
O5E C4S N2S 122.8(11) . . ?
C62 C63 C64 111.3(13) . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C35 C34 C33 119.5(16) . . ?
C35 C34 H34A 107.4 . . ?
C33 C34 H34A 107.4 . . ?
C35 C34 H34B 107.4 . . ?
C33 C34 H34B 107.4 . . ?
H34A C34 H34B 107.0 . . ?
C42 C43 C44 116.5(19) . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
C44 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C40 C39 C38 124(2) . . ?
C40 C39 H39A 106.3 . . ?
C38 C39 H39A 106.3 . . ?
C40 C39 H39B 106.3 . . ?
C38 C39 H39B 106.3 . . ?
H39A C39 H39B 106.4 . . ?
C68 C67 C66 104(2) . . ?
C68 C67 H67A 110.9 . . ?
C66 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
C66 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
N3S C9S H9S1 109.5 . . ?
N3S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
N3S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C35 C36 118.5(19) . . ?
C34 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
C34 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
N3S C7S O1I 129(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2S C6S H6S1 109.5 . . ?
N2S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C22 C27 C26 -3.2(10) . . . . ?
C23 C22 C27 C28 -179.4(6) . . . . ?
C27 C22 C23 C24 3.2(10) . . . . ?
C27 C22 C23 C21 178.7(6) . . . . ?
Zn3 O8 C19 C18 -5.8(9) . . . . ?
Zn3 O8 C19 C20 174.3(6) . . . . ?
Zn3 O16 C55 C54 8.6(12) 5_666 . . 6_565 ?
Zn3 O16 C55 C54 168.4(7) 2_656 . . 6_565 ?
Zn3 O16 C55 C54 -168.4(7) 5_666 . . . ?
Zn3 O16 C55 C54 -8.6(12) 2_656 . . . ?
Zn5 O14 C49 C48 9.1(8) . . . . ?
Zn5 O14 C49 C50 -170.3(5) . . . . ?
Zn5 O9 C24 C25 -9.5(7) 2_656 . . . ?
Zn5 O9 C24 C23 167.3(5) 2_656 . . . ?
C22 C23 C24 O9 -179.5(6) . . . . ?
C21 C23 C24 O9 4.9(10) . . . . ?
C22 C23 C24 C25 -2.9(10) . . . . ?
C21 C23 C24 C25 -178.5(6) . . . . ?
Zn4 O1 C3 C2 170.3(6) 2_656 . . . ?
Zn4 O1 C3 C4 -10.0(8) 2_656 . . . ?
C22 C27 C26 C25 3.0(10) . . . . ?
C28 C27 C26 C25 179.2(6) . . . . ?
C22 C27 C26 O11 -179.6(6) . . . . ?
C28 C27 C26 O11 -3.4(10) . . . . ?
Zn4 O11 C26 C27 -164.6(5) . . . . ?
Zn4 O11 C26 C25 13.0(7) . . . . ?
Zn5 O13 C48 C49 -12.2(10) . . . . ?
Zn1 O13 C48 C49 173.7(6) . . . . ?
Zn5 O13 C48 C47 170.4(6) . . . . ?
Zn1 O13 C48 C47 -3.7(10) . . . . ?
O14 C49 C48 O13 1.7(11) . . . . ?
C50 C49 C48 O13 -178.9(7) . . . . ?
O14 C49 C48 C47 179.0(7) . . . . ?
C50 C49 C48 C47 -1.6(12) . . . . ?
Zn1 O2 C4 C5 21.4(9) . . . . ?
Zn4 O2 C4 C5 -171.7(6) 2_656 . . . ?
Zn1 O2 C4 C3 -158.1(6) . . . . ?
Zn4 O2 C4 C3 8.8(8) 2_656 . . . ?
O1 C3 C4 O2 0.7(10) . . . . ?
C2 C3 C4 O2 -179.6(6) . . . . ?
O1 C3 C4 C5 -178.8(7) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
Zn4 O10 C25 C26 -14.9(8) . . . . ?
Zn5 O10 C25 C26 -169.4(5) 2_656 . . . ?
Zn4 O10 C25 C24 166.1(5) . . . . ?
Zn5 O10 C25 C24 11.6(7) 2_656 . . . ?
C27 C26 C25 O10 178.3(6) . . . . ?
O11 C26 C25 O10 0.7(9) . . . . ?
C27 C26 C25 C24 -2.8(10) . . . . ?
O11 C26 C25 C24 179.7(6) . . . . ?
O9 C24 C25 O10 -1.5(9) . . . . ?
C23 C24 C25 O10 -178.3(6) . . . . ?
O9 C24 C25 C26 179.5(6) . . . . ?
C23 C24 C25 C26 2.7(10) . . . . ?
C5 C6 C7 C9 -84.6(9) . . . . ?
C1 C6 C7 C9 95.0(9) . . . . ?
C5 C6 C7 C29 146.6(8) . . . . ?
C1 C6 C7 C29 -33.8(10) . . . . ?
C53 C52 C53 C54 -2.6(13) 6_565 . . . ?
C53 C52 C53 C51 175.3(5) 6_565 . . . ?
C50 C51 C53 C52 -93.4(8) . . . . ?
C61 C51 C53 C52 34.9(10) . . . . ?
C50 C51 C53 C54 84.4(8) . . . . ?
C61 C51 C53 C54 -147.3(7) . . . . ?
C46 C45 C50 C49 0.0(11) . . . . ?
C46 C45 C50 C51 -178.6(7) . . . . ?
O14 C49 C50 C45 179.7(6) . . . . ?
C48 C49 C50 C45 0.4(10) . . . . ?
O14 C49 C50 C51 -1.6(10) . . . . ?
C48 C49 C50 C51 179.0(7) . . . . ?
C61 C51 C50 C45 -37.6(10) . . . . ?
C53 C51 C50 C45 89.7(8) . . . . ?
C61 C51 C50 C49 143.8(7) . . . . ?
C53 C51 C50 C49 -88.8(7) . . . . ?
Zn3 O15 C54 C55 10.2(9) 2_656 . . . ?
Zn3 O15 C54 C53 -169.6(6) 2_656 . . . ?
O16 C55 C54 O15 -1.2(13) . . . . ?
C54 C55 C54 O15 -178.2(6) 6_565 . . . ?
O16 C55 C54 C53 178.6(8) . . . . ?
C54 C55 C54 C53 1.6(16) 6_565 . . . ?
C52 C53 C54 O15 -179.8(7) . . . . ?
C51 C53 C54 O15 2.3(11) . . . . ?
C52 C53 C54 C55 0.4(12) . . . . ?
C51 C53 C54 C55 -177.5(7) . . . . ?
O1 C3 C2 C1 178.2(7) . . . . ?
C4 C3 C2 C1 -1.5(11) . . . . ?
O1 C3 C2 C28 3.3(11) . . . . ?
C4 C3 C2 C28 -176.3(6) . . . . ?
C50 C45 C46 C47 0.8(11) . . . . ?
C50 C45 C46 C60 178.6(7) . . . . ?
C3 C2 C1 C6 0.9(11) . . . . ?
C28 C2 C1 C6 175.6(7) . . . . ?
C5 C6 C1 C2 0.3(11) . . . . ?
C7 C6 C1 C2 -179.3(7) . . . . ?
C26 C27 C28 C41 145.5(7) . . . . ?
C22 C27 C28 C41 -38.4(10) . . . . ?
C26 C27 C28 C2 -86.7(8) . . . . ?
C22 C27 C28 C2 89.4(8) . . . . ?
C1 C2 C28 C27 -91.1(8) . . . . ?
C3 C2 C28 C27 83.7(8) . . . . ?
C1 C2 C28 C41 37.1(10) . . . . ?
C3 C2 C28 C41 -148.2(7) . . . . ?
O8 C19 C20 C15 -177.5(7) . . . . ?
C18 C19 C20 C15 2.7(11) . . . . ?
O8 C19 C20 C21 -3.0(11) . . . . ?
C18 C19 C20 C21 177.1(7) . . . . ?
C24 C23 C21 C20 85.5(8) . . . . ?
C22 C23 C21 C20 -89.9(8) . . . . ?
C24 C23 C21 C37 -144.2(7) . . . . ?
C22 C23 C21 C37 40.4(9) . . . . ?
C15 C20 C21 C23 89.2(8) . . . . ?
C19 C20 C21 C23 -84.9(8) . . . . ?
C15 C20 C21 C37 -41.1(10) . . . . ?
C19 C20 C21 C37 144.8(7) . . . . ?
C38 C37 C21 C23 54.2(10) . . . . ?
C38 C37 C21 C20 -177.2(7) . . . . ?
Zn2 O7 C18 C17 1.8(12) . . . . ?
Zn3 O7 C18 C17 -172.0(7) . . . . ?
Zn2 O7 C18 C19 178.9(7) . . . . ?
Zn3 O7 C18 C19 5.2(11) . . . . ?
O8 C19 C18 O7 0.5(13) . . . . ?
C20 C19 C18 O7 -179.6(8) . . . . ?
O8 C19 C18 C17 177.6(8) . . . . ?
C20 C19 C18 C17 -2.5(14) . . . . ?
C59 C56 C59 C58 0.5(16) 6_565 . . . ?
C59 C56 C59 C60 -178.9(7) 6_565 . . . ?
C1 C6 C5 C4 -0.9(12) . . . . ?
C7 C6 C5 C4 178.7(7) . . . . ?
C1 C6 C5 O3 179.0(7) . . . . ?
C7 C6 C5 O3 -1.4(12) . . . . ?
O2 C4 C5 C6 -179.1(7) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
O2 C4 C5 O3 0.9(11) . . . . ?
C3 C4 C5 O3 -179.6(7) . . . . ?
Zn1 O3 C5 C6 159.2(7) . . . . ?
Zn1 O3 C5 C4 -20.8(8) . . . . ?
C19 C20 C15 C16 -2.8(11) . . . . ?
C21 C20 C15 C16 -177.0(7) . . . . ?
Zn1 O12 C47 C46 -175.6(7) . . . . ?
Zn1 O12 C47 C48 5.7(10) . . . . ?
C45 C46 C47 O12 179.4(7) . . . . ?
C60 C46 C47 O12 1.6(12) . . . . ?
C45 C46 C47 C48 -1.9(12) . . . . ?
C60 C46 C47 C48 -179.8(7) . . . . ?
O13 C48 C47 O12 -1.5(12) . . . . ?
C49 C48 C47 O12 -178.9(8) . . . . ?
O13 C48 C47 C46 179.7(7) . . . . ?
C49 C48 C47 C46 2.3(13) . . . . ?
C6 C7 C29 C30 -174.6(7) . . . . ?
C9 C7 C29 C30 59.0(9) . . . . ?
C9 C8 C13 C12 -2.4(12) . . . . ?
C9 C8 C13 C14 178.6(7) . . . . ?
C13 C8 C9 C10 0.7(11) . . . . ?
C13 C8 C9 C7 178.0(7) . . . . ?
C6 C7 C9 C8 -85.1(8) . . . . ?
C29 C7 C9 C8 42.8(10) . . . . ?
C6 C7 C9 C10 92.0(9) . . . . ?
C29 C7 C9 C10 -140.0(8) . . . . ?
C56 C59 C60 C46 89.8(10) . . . . ?
C58 C59 C60 C46 -89.6(9) . . . . ?
C56 C59 C60 C65 -38.0(11) . . . . ?
C58 C59 C60 C65 142.6(9) . . . . ?
C47 C46 C60 C59 86.0(9) . . . . ?
C45 C46 C60 C59 -91.7(9) . . . . ?
C47 C46 C60 C65 -145.2(8) . . . . ?
C45 C46 C60 C65 37.0(10) . . . . ?
C20 C15 C16 C17 2.7(12) . . . . ?
C20 C15 C16 C14 179.7(7) . . . . ?
C27 C28 C41 C42 -61.6(10) . . . . ?
C2 C28 C41 C42 172.4(8) . . . . ?
Zn2 O6 C17 C18 2.9(11) . . . . ?
Zn2 O6 C17 C16 -179.9(7) . . . . ?
O7 C18 C17 O6 -3.3(14) . . . . ?
C19 C18 C17 O6 179.6(8) . . . . ?
O7 C18 C17 C16 179.4(8) . . . . ?
C19 C18 C17 C16 2.3(15) . . . . ?
C15 C16 C17 O6 -179.4(8) . . . . ?
C14 C16 C17 O6 3.5(14) . . . . ?
C15 C16 C17 C18 -2.3(13) . . . . ?
C14 C16 C17 C18 -179.5(8) . . . . ?
C15 C16 C14 C33 37.6(11) . . . . ?
C17 C16 C14 C33 -145.4(8) . . . . ?
C15 C16 C14 C13 -91.9(9) . . . . ?
C17 C16 C14 C13 85.1(9) . . . . ?
C12 C13 C14 C33 139.0(9) . . . . ?
C8 C13 C14 C33 -42.0(10) . . . . ?
C12 C13 C14 C16 -91.0(9) . . . . ?
C8 C13 C14 C16 88.1(9) . . . . ?
C50 C51 C61 C62 -58.7(9) . . . . ?
C53 C51 C61 C62 176.1(7) . . . . ?
C8 C9 C10 C11 2.2(13) . . . . ?
C7 C9 C10 C11 -175.1(9) . . . . ?
C8 C9 C10 O4 -176.8(7) . . . . ?
C7 C9 C10 O4 5.9(12) . . . . ?
C9 C10 C11 C12 -3.4(16) . . . . ?
O4 C10 C11 C12 175.6(10) . . . . ?
C21 C37 C38 C39 50.3(18) . . . . ?
C16 C14 C33 C34 61.9(12) . . . . ?
C13 C14 C33 C34 -170.2(10) . . . . ?
C56 C59 C58 C57 0.0(14) . . . . ?
C60 C59 C58 C57 179.5(9) . . . . ?
C56 C59 C58 O17 -177.6(9) . . . . ?
C60 C59 C58 O17 1.9(13) . . . . ?
C59 C58 C57 C58 -0.6(19) . . . 6_565 ?
O17 C58 C57 C58 177.2(8) . . . 6_565 ?
C10 C11 C12 C13 1.7(17) . . . . ?
C10 C11 C12 O5 179.7(10) . . . . ?
C8 C13 C12 C11 1.1(14) . . . . ?
C14 C13 C12 C11 -179.8(9) . . . . ?
C8 C13 C12 O5 -176.8(9) . . . . ?
C14 C13 C12 O5 2.2(14) . . . . ?
Zn4 O4E C1S N1S 168.0(9) . . . . ?
C3S N1S C1S O4E 7(2) . . . . ?
C2S N1S C1S O4E -179.6(13) . . . . ?
C7 C29 C30 C31 159.3(9) . . . . ?
C59 C60 C65 C66 -60.6(11) . . . . ?
C46 C60 C65 C66 172.6(8) . . . . ?
C28 C41 C42 C43 178.1(11) . . . . ?
C60 C65 C66 C67 -177.4(13) . . . . ?
C51 C61 C62 C63 -52.8(14) . . . . ?
C29 C30 C31 C32 60.4(13) . . . . ?
Zn5 O5E C4S N2S 172.8(13) . . . . ?
C5S N2S C4S O5E 5(3) . . . . ?
C6S N2S C4S O5E 177(2) . . . . ?
C61 C62 C63 C64 -176.9(13) . . . . ?
C14 C33 C34 C35 -179(3) . . . . ?
C41 C42 C43 C44 -161.2(18) . . . . ?
C37 C38 C39 C40 172(3) . . . . ?
C65 C66 C67 C68 -173.9(19) . . . . ?
C33 C34 C35 C36 176(2) . . . . ?
C8S N3S C7S O1I 180(3) . . . . ?
C9S N3S C7S O1I -29(6) . . . . ?
Zn1 O1I C7S N3S 130(4) . . . . ?

_refine_diff_density_max         4.803
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.201


_diffrn_standards_decay_%        0.0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

