# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1554380'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 Cl N2 O8 Zn'
_chemical_formula_sum            'C20 H19 Cl N2 O8 Zn'
_chemical_formula_weight         516.19

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7183(16)
_cell_length_b                   9.4583(18)
_cell_length_c                   14.634(3)
_cell_angle_alpha                72.424(3)
_cell_angle_beta                 86.889(4)
_cell_angle_gamma                65.525(3)
_cell_volume                     1043.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2791
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.99


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6371
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3662
_reflns_number_gt                3179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.5615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3662
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03288(4) 0.29373(3) 0.33182(2) 0.03174(11) Uani 1 1 d . . .
Cl1 Cl 0.28815(9) 0.13746(8) 0.41440(5) 0.04305(17) Uani 1 1 d . . .
O2 O 0.0042(2) 0.5190(2) 0.26763(13) 0.0389(4) Uani 1 1 d . . .
N1 N -0.1366(3) 0.3372(2) 0.43466(14) 0.0313(5) Uani 1 1 d . . .
O6 O 0.3764(3) 0.8262(2) -0.05519(15) 0.0566(6) Uani 1 1 d . . .
H6 H 0.4347 0.8541 -0.0963 0.085 Uiso 1 1 calc R . .
C18 C 0.1988(3) 0.8982(3) 0.06521(17) 0.0324(6) Uani 1 1 d . . .
O5 O 0.2936(3) 1.0788(2) -0.04753(15) 0.0569(6) Uani 1 1 d . . .
O1 O 0.1847(3) 0.4398(2) 0.16088(15) 0.0543(6) Uani 1 1 d . . .
C6 C -0.4381(3) 0.4134(3) 0.67193(17) 0.0291(5) Uani 1 1 d . . .
C13 C 0.0993(3) 0.7077(3) 0.16969(17) 0.0298(5) Uani 1 1 d . . .
C11 C -0.1943(3) 0.2290(3) 0.48534(19) 0.0379(6) Uani 1 1 d . . .
H11 H -0.1674 0.1348 0.4684 0.045 Uiso 1 1 calc R . .
C17 C 0.1262(3) 1.0045(3) 0.11917(17) 0.0322(5) Uani 1 1 d . . .
H17 H 0.1353 1.1036 0.1023 0.039 Uiso 1 1 calc R . .
C15 C 0.0402(3) 0.9633(3) 0.19819(17) 0.0302(5) Uani 1 1 d . . .
N2 N -0.6286(3) 0.4547(3) 0.82753(15) 0.0368(5) Uani 1 1 d . . .
C14 C 0.0254(3) 0.8154(3) 0.22243(18) 0.0309(5) Uani 1 1 d . . .
H14 H -0.0346 0.7887 0.2744 0.037 Uiso 1 1 calc R . .
C19 C 0.1868(3) 0.7496(3) 0.09111(17) 0.0314(5) Uani 1 1 d . . .
H19 H 0.2373 0.6775 0.0558 0.038 Uiso 1 1 calc R . .
O3 O -0.1022(3) 1.0349(3) 0.33169(16) 0.0640(7) Uani 1 1 d . . .
C7 C -0.3342(3) 0.3890(3) 0.58915(17) 0.0276(5) Uani 1 1 d . . .
C12 C 0.0967(3) 0.5421(3) 0.20000(18) 0.0344(6) Uani 1 1 d . . .
C20 C 0.2935(3) 0.9457(3) -0.01793(19) 0.0382(6) Uani 1 1 d . . .
C5 C -0.4963(4) 0.2990(3) 0.72404(19) 0.0399(6) Uani 1 1 d . . .
H5 H -0.4712 0.2056 0.7066 0.048 Uiso 1 1 calc R . .
C9 C -0.2917(3) 0.2500(3) 0.56159(19) 0.0380(6) Uani 1 1 d . . .
H9 H -0.3291 0.1710 0.5947 0.046 Uiso 1 1 calc R . .
C3 C -0.5898(4) 0.3214(3) 0.8007(2) 0.0439(7) Uani 1 1 d . . .
H3 H -0.6269 0.2427 0.8347 0.053 Uiso 1 1 calc R . .
C8 C -0.2741(3) 0.5010(3) 0.53601(18) 0.0364(6) Uani 1 1 d . . .
H8 H -0.2986 0.5960 0.5517 0.044 Uiso 1 1 calc R . .
C16 C -0.0265(3) 1.0739(3) 0.26169(18) 0.0344(6) Uani 1 1 d . . .
C4 C -0.4828(3) 0.5521(3) 0.70102(19) 0.0362(6) Uani 1 1 d . . .
H4 H -0.4488 0.6335 0.6677 0.043 Uiso 1 1 calc R . .
C10 C -0.1784(3) 0.4726(3) 0.46032(19) 0.0372(6) Uani 1 1 d . . .
H10 H -0.1409 0.5505 0.4254 0.045 Uiso 1 1 calc R . .
C2 C -0.5764(3) 0.5689(3) 0.7784(2) 0.0406(6) Uani 1 1 d . . .
H2 H -0.6043 0.6615 0.7973 0.049 Uiso 1 1 calc R . .
C1 C -0.7270(4) 0.4738(4) 0.9126(2) 0.0546(8) Uani 1 1 d . . .
H1A H -0.8287 0.5728 0.8937 0.082 Uiso 1 1 calc R . .
H1B H -0.6603 0.4785 0.9608 0.082 Uiso 1 1 calc R . .
H1C H -0.7556 0.3825 0.9383 0.082 Uiso 1 1 calc R . .
O4 O 0.0049(3) 1.1956(2) 0.23930(13) 0.0479(5) Uani 1 1 d . . .
O7 O 0.5601(3) 0.8828(3) -0.19242(17) 0.0682(7) Uani 1 1 d G . .
H7A H 0.6452 0.7956 -0.1921 0.102 Uiso 1 1 d G . .
H7B H 0.4919 0.9132 -0.2410 0.102 Uiso 1 1 d G . .
O8 O -0.3350(3) 0.9042(3) 0.35606(18) 0.0681(6) Uani 1 1 d G . .
H8A H -0.2538 0.9320 0.3554 0.102 Uiso 1 1 d G . .
H8B H -0.4088 0.9725 0.3102 0.102 Uiso 1 1 d G . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9332(18) 1_545 ?
Zn1 O2 1.9648(17) . ?
Zn1 N1 2.0606(19) . ?
Zn1 Cl1 2.2552(8) . ?
O2 C12 1.267(3) . ?
N1 C11 1.333(3) . ?
N1 C10 1.343(3) . ?
O6 C20 1.323(3) . ?
C18 C19 1.389(3) . ?
C18 C17 1.390(3) . ?
C18 C20 1.494(3) . ?
O5 C20 1.202(3) . ?
O1 C12 1.234(3) . ?
C6 C5 1.386(3) . ?
C6 C4 1.396(3) . ?
C6 C7 1.489(3) . ?
C13 C14 1.387(3) . ?
C13 C19 1.393(3) . ?
C13 C12 1.504(3) . ?
C11 C9 1.377(3) . ?
C17 C15 1.389(3) . ?
C15 C14 1.394(3) . ?
C15 C16 1.523(3) . ?
N2 C3 1.338(3) . ?
N2 C2 1.339(3) . ?
N2 C1 1.487(3) . ?
O3 C16 1.233(3) . ?
C7 C8 1.386(3) . ?
C7 C9 1.389(3) . ?
C5 C3 1.367(4) . ?
C8 C10 1.374(3) . ?
C16 O4 1.237(3) . ?
C4 C2 1.370(4) . ?
O4 Zn1 1.9332(18) 1_565 ?

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 Zn1 O2 110.69(8) 1_545 . ?
O4 Zn1 N1 120.69(9) 1_545 . ?
O2 Zn1 N1 98.65(7) . . ?
O4 Zn1 Cl1 109.12(7) 1_545 . ?
O2 Zn1 Cl1 111.95(6) . . ?
N1 Zn1 Cl1 105.35(6) . . ?
C12 O2 Zn1 117.66(15) . . ?
C11 N1 C10 117.1(2) . . ?
C11 N1 Zn1 123.25(16) . . ?
C10 N1 Zn1 119.27(16) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 C20 121.6(2) . . ?
C17 C18 C20 118.5(2) . . ?
C5 C6 C4 116.5(2) . . ?
C5 C6 C7 121.5(2) . . ?
C4 C6 C7 122.1(2) . . ?
C14 C13 C19 119.4(2) . . ?
C14 C13 C12 121.0(2) . . ?
C19 C13 C12 119.4(2) . . ?
N1 C11 C9 123.2(2) . . ?
C15 C17 C18 120.2(2) . . ?
C17 C15 C14 119.6(2) . . ?
C17 C15 C16 119.8(2) . . ?
C14 C15 C16 120.4(2) . . ?
C3 N2 C2 119.8(2) . . ?
C3 N2 C1 119.8(2) . . ?
C2 N2 C1 120.4(2) . . ?
C13 C14 C15 120.5(2) . . ?
C18 C19 C13 120.4(2) . . ?
C8 C7 C9 116.4(2) . . ?
C8 C7 C6 122.7(2) . . ?
C9 C7 C6 120.9(2) . . ?
O1 C12 O2 125.4(2) . . ?
O1 C12 C13 119.5(2) . . ?
O2 C12 C13 115.0(2) . . ?
O5 C20 O6 123.9(2) . . ?
O5 C20 C18 123.2(2) . . ?
O6 C20 C18 112.9(2) . . ?
C3 C5 C6 121.1(2) . . ?
C11 C9 C7 120.1(2) . . ?
N2 C3 C5 121.0(3) . . ?
C10 C8 C7 120.4(2) . . ?
O3 C16 O4 125.1(2) . . ?
O3 C16 C15 118.9(2) . . ?
O4 C16 C15 116.0(2) . . ?
C2 C4 C6 120.3(2) . . ?
N1 C10 C8 122.8(2) . . ?
N2 C2 C4 121.3(2) . . ?
C16 O4 Zn1 123.15(18) . 1_565 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1867008'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H33 N4 O24 Zn3, 4(H2 O)'
_chemical_formula_sum            'C51 H41 N4 O28 Zn3'
_chemical_formula_weight         1353.99
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.8799(5)
_cell_length_b                   12.1277(5)
_cell_length_c                   20.5165(9)
_cell_angle_alpha                99.4070(10)
_cell_angle_beta                 96.4910(10)
_cell_angle_gamma                92.2890(10)
_cell_volume                     2892.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22041
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8246
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0491P)²+1.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28C,H28D)
2.b Rotating group:
 O23(H23), O24(H24A,H24B)
2.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C50(H50A,H50B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C11(H11), C14(H14), C16(H16), C17(H17), C26(H26),
 C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C1(H1)
2.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.27876(2) 0.91644(2) 0.049379(14) 0.02520(9) Uani 1 d . . 1 . . .
Zn2 Zn 0.10266(3) 0.73178(2) 0.441890(15) 0.02785(9) Uani 1 d . . 1 . . .
Zn3 Zn 0.0000 1.0000 0.0000 0.02400(11) Uani 1 d . . 2 S T P
Zn4 Zn 0.0000 1.0000 0.5000 0.02417(11) Uani 1 d . . 2 S T P
O2 O 0.22680(17) 0.89100(17) 0.14121(10) 0.0374(5) Uani 1 d . . 1 . . .
O3 O 0.12087(15) 0.99837(16) 0.08809(9) 0.0303(4) Uani 1 d . . 1 . . .
O4 O 0.01588(16) 0.87909(15) 0.40973(8) 0.0297(4) Uani 1 d . . 1 . . .
O5 O 0.28350(16) 0.97481(17) -0.03499(9) 0.0368(5) Uani 1 d . . 1 . . .
O6 O 0.13233(17) 0.78389(16) 0.35033(9) 0.0368(5) Uani 1 d . . 1 . . .
O7 O 0.0815(2) 1.34324(18) -0.19226(11) 0.0466(6) Uani 1 d . . 1 . . .
O8 O 0.06458(16) 1.12342(16) 0.45782(9) 0.0330(4) Uani 1 d . . 1 . . .
O9 O -0.16874(16) 1.01380(15) 0.45592(10) 0.0336(5) Uani 1 d . . 1 . . .
O10 O -0.19054(18) 1.18324(18) 0.20397(10) 0.0416(5) Uani 1 d . . 1 . . .
H10 H -0.2506 1.2139 0.2062 0.062 Uiso 1 calc . . 1 GR . .
O11 O 0.33817(19) 1.11570(19) 0.29254(11) 0.0482(6) Uani 1 d . . 1 . . .
N2 N 0.41025(18) 0.80698(19) 0.05205(11) 0.0298(5) Uani 1 d . . 1 . . .
O12 O -0.22249(19) 1.14636(19) 0.30300(11) 0.0479(6) Uani 1 d . . 1 . . .
C2 C 0.1597(2) 1.2054(2) 0.35465(13) 0.0254(6) Uani 1 d . . 1 . . .
H2 H 0.1980 1.1498 0.3726 0.031 Uiso 1 calc . . 1 R . .
O13 O 0.51217(18) 0.9535(2) -0.22442(11) 0.0474(6) Uani 1 d . . 1 . . .
C3 C 0.2179(2) 1.0403(2) -0.06021(13) 0.0245(5) Uani 1 d . . 1 . . .
C4 C -0.0711(2) 1.0600(2) 0.25256(12) 0.0234(5) Uani 1 d . . 1 . . .
C5 C 0.0277(2) 1.2122(2) 0.44241(13) 0.0272(6) Uani 1 d . . 1 . . .
C6 C -0.0088(2) 1.0463(2) 0.19881(12) 0.0233(5) Uani 1 d . . 1 . . .
H6 H -0.0248 1.0866 0.1644 0.028 Uiso 1 calc . . 1 R . .
C7 C 0.1920(2) 1.1694(2) -0.14281(13) 0.0251(6) Uani 1 d . . 1 . . .
H7 H 0.1318 1.1981 -0.1215 0.030 Uiso 1 calc . . 1 R . .
C8 C 0.0777(2) 0.9720(2) 0.19646(12) 0.0229(5) Uani 1 d . . 1 . . .
C9 C 0.0669(2) 1.2500(2) 0.38276(13) 0.0262(6) Uani 1 d . . 1 . . .
N3 N -0.42470(19) 1.15540(19) 0.42268(12) 0.0313(5) Uani 1 d . . 1 . . .
O1 O 0.1562(2) 1.30311(19) -0.28699(11) 0.0508(6) Uani 1 d . . 1 . . .
C10 C 0.3745(2) 1.0869(2) -0.20456(13) 0.0292(6) Uani 1 d . . 1 . . .
C11 C -0.0469(2) 1.0008(2) 0.30446(12) 0.0236(5) Uani 1 d . . 1 . . .
H11 H -0.0889 1.0102 0.3403 0.028 Uiso 1 calc . . 1 R . .
C12 C -0.6364(2) 1.4302(2) 0.44036(14) 0.0301(6) Uani 1 d . . 1 . . .
C13 C 0.1445(2) 0.9526(2) 0.13842(13) 0.0252(6) Uani 1 d . . 1 . . .
C14 C 0.1018(2) 0.9132(2) 0.24880(13) 0.0258(6) Uani 1 d . . 1 . . .
H14 H 0.1599 0.8639 0.2475 0.031 Uiso 1 calc . . 1 R . .
C15 C 0.0652(2) 0.8610(2) 0.35741(13) 0.0264(6) Uani 1 d . . 1 . . .
C16 C 0.3460(2) 1.0470(2) -0.14877(13) 0.0257(6) Uani 1 d . . 1 . . .
H16 H 0.3885 0.9929 -0.1319 0.031 Uiso 1 calc . . 1 R . .
C17 C 0.3102(2) 1.1668(2) -0.23020(14) 0.0321(6) Uani 1 d . . 1 . . .
H17 H 0.3282 1.1923 -0.2683 0.039 Uiso 1 calc . . 1 R . .
C18 C 0.2544(2) 1.0873(2) -0.11791(12) 0.0222(5) Uani 1 d . . 1 . . .
C19 C -0.2432(2) 1.0823(2) 0.46531(13) 0.0269(6) Uani 1 d . . 1 . . .
C20 C 0.5709(2) 0.6461(2) 0.05628(14) 0.0298(6) Uani 1 d . . 1 . . .
C21 C 0.0402(2) 0.9273(2) 0.30287(12) 0.0237(5) Uani 1 d . . 1 . . .
C22 C -0.5591(2) 1.3361(2) 0.43604(14) 0.0296(6) Uani 1 d . . 1 . . .
C23 C 0.1951(2) 1.2436(2) 0.30005(14) 0.0314(6) Uani 1 d . . 1 . . .
C24 C 0.0401(3) 1.3655(2) 0.29825(14) 0.0349(7) Uani 1 d . . 1 . . .
C25 C 0.2194(2) 1.2085(2) -0.19909(13) 0.0269(6) Uani 1 d . . 1 . . .
O14 O -0.1329(2) 1.4450(2) 0.26705(14) 0.0643(7) Uani 1 d . . 1 . . .
C26 C 0.4840(3) 0.7928(3) 0.00853(16) 0.0410(8) Uani 1 d . . 1 . . .
H26 H 0.4815 0.8382 -0.0240 0.049 Uiso 1 calc . . 1 R . .
O15 O 0.0260(2) 1.5099(2) 0.23540(14) 0.0645(7) Uani 1 d . . 1 . . .
C27 C 0.1477(3) 1.2912(2) -0.22923(14) 0.0345(7) Uani 1 d . . 1 . . .
C28 C -0.3506(2) 1.0595(2) 0.41606(15) 0.0344(7) Uani 1 d . . 1 . . .
H28A H -0.3301 1.0452 0.3711 0.041 Uiso 1 calc . . 1 R . .
H28B H -0.3920 0.9931 0.4236 0.041 Uiso 1 calc . . 1 R . .
O16 O 0.5057(2) 1.0909(2) -0.28322(13) 0.0666(8) Uani 1 d . . 1 . . .
C29 C 0.4162(3) 0.7415(3) 0.09806(17) 0.0519(9) Uani 1 d . . 1 . . .
H29 H 0.3652 0.7504 0.1295 0.062 Uiso 1 calc . . 1 R . .
C30 C -0.4960(3) 1.1667(3) 0.4680(2) 0.0565(10) Uani 1 d . . 1 . . .
H30 H -0.4996 1.1136 0.4958 0.068 Uiso 1 calc . . 1 R . .
C31 C 0.1361(3) 1.3254(2) 0.27220(15) 0.0397(7) Uani 1 d . . 1 . . .
H31 H 0.1612 1.3528 0.2363 0.048 Uiso 1 calc . . 1 R . .
C32 C 0.4720(2) 1.0422(3) -0.24049(14) 0.0375(7) Uani 1 d . . 1 . . .
O17 O 0.3281(3) 1.2338(3) 0.22207(17) 0.1051(14) Uani 1 d . . 1 . . .
C33 C 0.6609(2) 0.5645(2) 0.06215(14) 0.0312(6) Uani 1 d . . 1 . . .
C34 C 0.0063(3) 1.3287(2) 0.35328(14) 0.0328(6) Uani 1 d . . 1 . . .
H34 H -0.0576 1.3565 0.3710 0.039 Uiso 1 calc . . 1 R . .
C35 C -0.0300(3) 1.4462(3) 0.26565(15) 0.0416(8) Uani 1 d . . 1 . . .
C36 C -0.4157(3) 1.2328(3) 0.38498(18) 0.0505(9) Uani 1 d . . 1 . . .
H36 H -0.3643 1.2255 0.3538 0.061 Uiso 1 calc . . 1 R . .
C37 C 0.2936(3) 1.1968(3) 0.26819(16) 0.0440(8) Uani 1 d . . 1 . . .
C38 C -0.4811(3) 1.3242(3) 0.39099(18) 0.0530(9) Uani 1 d . . 1 . . .
H38 H -0.4726 1.3784 0.3644 0.064 Uiso 1 calc . . 1 R . .
C39 C -0.1680(2) 1.1340(2) 0.25652(14) 0.0308(6) Uani 1 d . . 1 . . .
C40 C 0.5647(3) 0.7142(3) 0.00858(16) 0.0438(8) Uani 1 d . . 1 . . .
H40 H 0.6147 0.7072 -0.0234 0.053 Uiso 1 calc . . 1 R . .
C41 C -0.5648(3) 1.2546(3) 0.47488(19) 0.0560(10) Uani 1 d . . 1 . . .
H41 H -0.6160 1.2592 0.5062 0.067 Uiso 1 calc . . 1 R . .
C42 C 0.4940(3) 0.6612(3) 0.10159(18) 0.0532(10) Uani 1 d . . 1 . . .
H42 H 0.4945 0.6171 0.1347 0.064 Uiso 1 calc . . 1 R . .
C43 C 0.6605(3) 0.4904(3) 0.1056(2) 0.0637(11) Uani 1 d . . 1 . . .
H43 H 0.5998 0.4869 0.1303 0.076 Uiso 1 calc . . 1 R . .
C44 C 0.7512(3) 0.5627(3) 0.0258(2) 0.0685(12) Uani 1 d . . 1 . . .
H44 H 0.7552 0.6102 -0.0053 0.082 Uiso 1 calc . . 1 R . .
C45 C -0.7185(3) 1.4399(3) 0.4811(2) 0.0600(11) Uani 1 d . . 1 . . .
H45 H -0.7249 1.3895 0.5103 0.072 Uiso 1 calc . . 1 R . .
C46 C -0.6306(4) 1.5102(4) 0.4012(2) 0.0854(17) Uani 1 d . . 1 . . .
H46 H -0.5743 1.5094 0.3731 0.102 Uiso 1 calc . . 1 R . .
O18 O 0.12491(15) 1.06811(16) -0.04197(10) 0.0328(4) Uani 1 d . . 1 . . .
C47 C -0.7932(3) 1.5244(3) 0.47969(19) 0.0585(10) Uani 1 d . . 1 . . .
H47 H -0.8495 1.5277 0.5079 0.070 Uiso 1 calc . . 1 R . .
C48 C -0.7074(4) 1.5922(4) 0.4028(2) 0.0865(17) Uani 1 d . . 1 . . .
H48 H -0.7011 1.6454 0.3753 0.104 Uiso 1 calc . . 1 R . .
O19 O -0.0397(2) 1.27282(18) 0.47272(10) 0.0467(6) Uani 1 d . . 1 . . .
O20 O -0.24047(17) 1.16541(17) 0.50991(11) 0.0432(5) Uani 1 d . . 1 . . .
N4 N -0.7892(2) 1.59945(19) 0.44115(12) 0.0324(5) Uani 1 d . . 1 . . .
N1 N 0.8338(2) 0.42298(19) 0.07879(13) 0.0372(6) Uani 1 d . . 1 . . .
C49 C 0.7474(3) 0.4212(3) 0.1136(2) 0.0683(12) Uani 1 d . . 1 . . .
H49 H 0.7454 0.3723 0.1440 0.082 Uiso 1 calc . . 1 R . .
C1 C 0.8359(3) 0.4904(3) 0.0353(2) 0.0695(12) Uani 1 d . . 1 . . .
H1 H 0.8962 0.4895 0.0100 0.083 Uiso 1 calc . . 1 R . .
C50 C 0.9265(3) 0.3464(3) 0.08795(18) 0.0466(9) Uani 1 d . . 1 . . .
H50A H 0.9333 0.3315 0.1332 0.056 Uiso 1 calc . . 1 R . .
H50B H 0.9976 0.3829 0.0815 0.056 Uiso 1 calc . . 1 R . .
C51 C 0.9063(2) 0.2359(2) 0.03980(14) 0.0272(6) Uani 1 d . . 1 . . .
O21 O 0.97789(16) 0.16593(16) 0.04814(10) 0.0362(5) Uani 1 d . . 1 . . .
O22 O 0.82190(18) 0.22700(16) -0.00228(11) 0.0423(5) Uani 1 d . . 1 . . .
O23 O 0.37946(17) 1.06318(17) 0.09729(11) 0.0404(5) Uani 1 d . . 1 . . .
H23 H 0.3387 1.1240 0.1004 0.061 Uiso 1 d . . 1 GR . .
O24 O -0.0428(2) 0.62810(18) 0.39641(12) 0.0559(7) Uani 1 d . . 1 . . .
H24A H -0.0239 0.5615 0.3804 0.084 Uiso 1 d . . 1 GR . .
H24B H -0.0769 0.6565 0.3639 0.084 Uiso 1 d . . 1 GR . .
O25 O 0.2263(2) 1.2443(2) 0.08601(16) 0.0684(7) Uani 1 d . . 1 . . .
H25A H 0.1659 1.2046 0.0863 0.103 Uiso 1 d . . 1 G . .
H25B H 0.2223 1.3084 0.1093 0.103 Uiso 1 d . . 1 G . .
O26 O -0.3939(3) 1.2696(3) 0.2037(2) 0.0942(11) Uani 1 d . . 1 . . .
H26A H -0.4469 1.2253 0.2108 0.141 Uiso 1 d . . 1 G . .
H26B H -0.4097 1.3369 0.2164 0.141 Uiso 1 d . . 1 G . .
O27 O -0.0665(4) 1.3553(4) -0.0927(2) 0.1241(15) Uani 1 d . . 1 . . .
H27A H -0.0556 1.3142 -0.1289 0.186 Uiso 1 d . . 1 G . .
H27B H -0.1195 1.3982 -0.1002 0.186 Uiso 1 d . . 1 G . .
O28 O -0.3853(3) 1.0683(3) 0.6002(2) 0.1055(11) Uiso 1 d . . 1 . . .
H28C H -0.3903 1.0032 0.5769 0.158 Uiso 1 d . . 1 G . .
H28D H -0.4412 1.1046 0.5876 0.158 Uiso 1 d . . 1 G . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.1127(19) . ?
Zn1 O3 2.3161(18) . ?
Zn1 O5 1.9798(18) . ?
Zn1 N2 2.092(2) . ?
Zn1 O22 2.101(2) 2_665 ?
Zn1 O23 2.135(2) . ?
Zn2 O4 2.2513(17) . ?
Zn2 O6 2.1384(19) . ?
Zn2 O19 1.989(2) 2_576 ?
Zn2 O20 2.069(2) 2_576 ?
Zn2 N4 2.095(2) 1_645 ?
Zn2 O24 2.125(2) . ?
Zn3 O3 2.1808(17) . ?
Zn3 O3 2.1808(17) 2_575 ?
Zn3 O18 2.0122(18) 2_575 ?
Zn3 O18 2.0122(18) . ?
Zn3 O21 2.1320(18) 1_465 ?
Zn3 O21 2.1320(18) 2_665 ?
Zn4 O4 2.1975(17) 2_576 ?
Zn4 O4 2.1975(17) . ?
Zn4 O8 2.0149(18) 2_576 ?
Zn4 O8 2.0149(18) . ?
Zn4 O9 2.1285(18) . ?
Zn4 O9 2.1285(18) 2_576 ?
O2 C13 1.255(3) . ?
O3 C13 1.260(3) . ?
O4 C15 1.273(3) . ?
O5 C3 1.265(3) . ?
O6 C15 1.254(3) . ?
O7 C27 1.269(4) . ?
O8 C5 1.252(3) . ?
O9 C19 1.247(3) . ?
O10 H10 0.8200 . ?
O10 C39 1.323(3) . ?
O11 C37 1.281(4) . ?
N2 C26 1.316(4) . ?
N2 C29 1.327(4) . ?
O12 C39 1.205(3) . ?
C2 H2 0.9300 . ?
C2 C9 1.389(4) . ?
C2 C23 1.381(4) . ?
O13 C32 1.271(4) . ?
C3 C18 1.494(4) . ?
C3 O18 1.247(3) . ?
C4 C6 1.388(4) . ?
C4 C11 1.389(4) . ?
C4 C39 1.489(3) . ?
C5 C9 1.490(4) . ?
C5 O19 1.257(3) . ?
C6 H6 0.9300 . ?
C6 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C7 C18 1.393(3) . ?
C7 C25 1.384(4) . ?
C8 C13 1.497(4) . ?
C8 C14 1.393(3) . ?
C9 C34 1.393(4) . ?
N3 C28 1.484(3) . ?
N3 C30 1.322(4) . ?
N3 C36 1.319(4) . ?
O1 C27 1.232(4) . ?
C10 C16 1.383(4) . ?
C10 C17 1.391(4) . ?
C10 C32 1.514(4) . ?
C11 H11 0.9300 . ?
C11 C21 1.392(3) . ?
C12 C22 1.490(3) . ?
C12 C45 1.351(4) . ?
C12 C46 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C21 1.388(4) . ?
C15 C21 1.491(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C25 1.386(4) . ?
C19 C28 1.521(4) . ?
C19 O20 1.242(3) . ?
C20 C33 1.494(3) . ?
C20 C40 1.378(4) . ?
C20 C42 1.372(4) . ?
C22 C38 1.376(4) . ?
C22 C41 1.371(4) . ?
C23 C31 1.397(4) . ?
C23 C37 1.492(4) . ?
C24 C31 1.386(4) . ?
C24 C34 1.374(4) . ?
C24 C35 1.500(4) . ?
C25 C27 1.505(4) . ?
O14 C35 1.226(4) . ?
C26 H26 0.9300 . ?
C26 C40 1.379(4) . ?
O15 C35 1.278(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O16 C32 1.227(4) . ?
C29 H29 0.9300 . ?
C29 C42 1.374(4) . ?
C30 H30 0.9300 . ?
C30 C41 1.368(4) . ?
C31 H31 0.9300 . ?
O17 C37 1.215(4) . ?
C33 C43 1.365(4) . ?
C33 C44 1.373(5) . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C36 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C49 1.369(4) . ?
C44 H44 0.9300 . ?
C44 C1 1.379(5) . ?
C45 H45 0.9300 . ?
C45 C47 1.383(4) . ?
C46 H46 0.9300 . ?
C46 C48 1.374(5) . ?
C47 H47 0.9300 . ?
C47 N4 1.303(4) . ?
C48 H48 0.9300 . ?
C48 N4 1.314(4) . ?
O19 Zn2 1.989(2) 2_576 ?
O20 Zn2 2.069(2) 2_576 ?
N4 Zn2 2.095(2) 1_465 ?
N1 C49 1.316(5) . ?
N1 C1 1.307(5) . ?
N1 C50 1.484(3) . ?
C49 H49 0.9300 . ?
C1 H1 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.522(4) . ?
C51 O21 1.243(3) . ?
C51 O22 1.236(3) . ?
O21 Zn3 2.1320(18) 1_645 ?
O22 Zn1 2.101(2) 2_665 ?
O23 H23 0.8958 . ?
O24 H24A 0.8694 . ?
O24 H24B 0.8687 . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8494 . ?
O26 H26A 0.8507 . ?
O26 H26B 0.8508 . ?
O27 H27A 0.8497 . ?
O27 H27B 0.8498 . ?
O28 H28C 0.8501 . ?
O28 H28D 0.8504 . ?

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 Zn1 O3 58.76(6) . . ?
O2 Zn1 O23 90.78(8) . . ?
O5 Zn1 O2 160.15(7) . . ?
O5 Zn1 O3 101.44(7) . . ?
O5 Zn1 N2 104.89(8) . . ?
O5 Zn1 O22 92.71(9) . 2_665 ?
O5 Zn1 O23 87.21(9) . . ?
N2 Zn1 O2 94.96(8) . . ?
N2 Zn1 O3 153.41(8) . . ?
N2 Zn1 O22 84.55(8) . 2_665 ?
N2 Zn1 O23 96.05(9) . . ?
O22 Zn1 O2 89.09(9) 2_665 . ?
O22 Zn1 O3 90.60(7) 2_665 . ?
O22 Zn1 O23 179.39(8) 2_665 . ?
O23 Zn1 O3 88.83(7) . . ?
O6 Zn2 O4 59.69(7) . . ?
O19 Zn2 O4 100.33(7) 2_576 . ?
O19 Zn2 O6 160.01(7) 2_576 . ?
O19 Zn2 O20 91.51(10) 2_576 2_576 ?
O19 Zn2 N4 100.22(9) 2_576 1_645 ?
O19 Zn2 O24 85.92(10) 2_576 . ?
O20 Zn2 O4 91.17(8) 2_576 . ?
O20 Zn2 O6 89.52(9) 2_576 . ?
O20 Zn2 N4 86.68(9) 2_576 1_645 ?
O20 Zn2 O24 177.31(10) 2_576 . ?
N4 Zn2 O4 159.39(8) 1_645 . ?
N4 Zn2 O6 99.77(8) 1_645 . ?
N4 Zn2 O24 94.52(9) 1_645 . ?
O24 Zn2 O4 88.54(8) . . ?
O24 Zn2 O6 92.64(9) . . ?
O3 Zn3 O3 180.00(10) 2_575 . ?
O18 Zn3 O3 91.33(7) . 2_575 ?
O18 Zn3 O3 88.67(7) . . ?
O18 Zn3 O3 91.33(7) 2_575 . ?
O18 Zn3 O3 88.67(7) 2_575 2_575 ?
O18 Zn3 O18 180.0 2_575 . ?
O18 Zn3 O21 86.39(8) 2_575 2_665 ?
O18 Zn3 O21 93.61(8) 2_575 1_465 ?
O18 Zn3 O21 86.39(8) . 1_465 ?
O18 Zn3 O21 93.61(8) . 2_665 ?
O21 Zn3 O3 96.85(7) 1_465 2_575 ?
O21 Zn3 O3 83.15(7) 2_665 2_575 ?
O21 Zn3 O3 96.85(7) 2_665 . ?
O21 Zn3 O3 83.15(7) 1_465 . ?
O21 Zn3 O21 180.00(11) 2_665 1_465 ?
O4 Zn4 O4 180.00(6) . 2_576 ?
O8 Zn4 O4 90.14(7) 2_576 . ?
O8 Zn4 O4 90.14(7) . 2_576 ?
O8 Zn4 O4 89.86(7) 2_576 2_576 ?
O8 Zn4 O4 89.86(7) . . ?
O8 Zn4 O8 180.000(1) . 2_576 ?
O8 Zn4 O9 93.51(8) 2_576 2_576 ?
O8 Zn4 O9 93.51(8) . . ?
O8 Zn4 O9 86.49(8) 2_576 . ?
O8 Zn4 O9 86.49(8) . 2_576 ?
O9 Zn4 O4 94.49(7) 2_576 . ?
O9 Zn4 O4 85.51(7) . . ?
O9 Zn4 O4 85.51(7) 2_576 2_576 ?
O9 Zn4 O4 94.49(7) . 2_576 ?
O9 Zn4 O9 180.000(1) . 2_576 ?
C13 O2 Zn1 95.26(16) . . ?
Zn3 O3 Zn1 105.77(7) . . ?
C13 O3 Zn1 85.81(15) . . ?
C13 O3 Zn3 145.14(18) . . ?
Zn4 O4 Zn2 107.47(7) . . ?
C15 O4 Zn2 87.40(14) . . ?
C15 O4 Zn4 144.54(18) . . ?
C3 O5 Zn1 128.82(17) . . ?
C15 O6 Zn2 93.02(16) . . ?
C5 O8 Zn4 134.10(18) . . ?
C19 O9 Zn4 135.13(19) . . ?
C39 O10 H10 109.5 . . ?
C26 N2 Zn1 124.62(19) . . ?
C26 N2 C29 117.0(2) . . ?
C29 N2 Zn1 118.25(19) . . ?
C9 C2 H2 120.0 . . ?
C23 C2 H2 120.0 . . ?
C23 C2 C9 120.0(2) . . ?
O5 C3 C18 116.9(2) . . ?
O18 C3 O5 126.1(2) . . ?
O18 C3 C18 117.0(2) . . ?
C6 C4 C11 120.3(2) . . ?
C6 C4 C39 122.5(2) . . ?
C11 C4 C39 117.1(2) . . ?
O8 C5 C9 117.4(2) . . ?
O8 C5 O19 126.0(2) . . ?
O19 C5 C9 116.6(2) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.0(2) . . ?
C8 C6 H6 120.0 . . ?
C18 C7 H7 119.9 . . ?
C25 C7 H7 119.9 . . ?
C25 C7 C18 120.2(2) . . ?
C6 C8 C13 121.5(2) . . ?
C6 C8 C14 119.5(2) . . ?
C14 C8 C13 119.0(2) . . ?
C2 C9 C5 121.4(2) . . ?
C2 C9 C34 119.5(2) . . ?
C34 C9 C5 119.0(2) . . ?
C30 N3 C28 120.7(3) . . ?
C36 N3 C28 119.7(2) . . ?
C36 N3 C30 119.6(2) . . ?
C16 C10 C17 119.9(2) . . ?
C16 C10 C32 121.5(2) . . ?
C17 C10 C32 118.6(2) . . ?
C4 C11 H11 119.9 . . ?
C4 C11 C21 120.1(2) . . ?
C21 C11 H11 119.9 . . ?
C45 C12 C22 122.8(3) . . ?
C45 C12 C46 115.7(3) . . ?
C46 C12 C22 121.4(3) . . ?
O2 C13 O3 120.1(2) . . ?
O2 C13 C8 118.6(2) . . ?
O3 C13 C8 121.2(2) . . ?
C8 C14 H14 119.6 . . ?
C21 C14 C8 120.7(2) . . ?
C21 C14 H14 119.6 . . ?
O4 C15 C21 120.7(2) . . ?
O6 C15 O4 119.8(2) . . ?
O6 C15 C21 119.4(2) . . ?
C10 C16 H16 119.9 . . ?
C10 C16 C18 120.2(2) . . ?
C18 C16 H16 119.9 . . ?
C10 C17 H17 119.9 . . ?
C25 C17 C10 120.2(3) . . ?
C25 C17 H17 119.9 . . ?
C7 C18 C3 119.2(2) . . ?
C16 C18 C3 121.0(2) . . ?
C16 C18 C7 119.7(2) . . ?
O9 C19 C28 115.3(2) . . ?
O20 C19 O9 128.1(3) . . ?
O20 C19 C28 116.7(2) . . ?
C40 C20 C33 122.6(3) . . ?
C42 C20 C33 120.6(3) . . ?
C42 C20 C40 116.7(2) . . ?
C11 C21 C15 120.7(2) . . ?
C14 C21 C11 119.4(2) . . ?
C14 C21 C15 119.9(2) . . ?
C38 C22 C12 121.6(3) . . ?
C41 C22 C12 121.9(3) . . ?
C41 C22 C38 116.5(3) . . ?
C2 C23 C31 120.0(3) . . ?
C2 C23 C37 121.4(2) . . ?
C31 C23 C37 118.5(3) . . ?
C31 C24 C35 120.7(3) . . ?
C34 C24 C31 119.9(3) . . ?
C34 C24 C35 119.4(3) . . ?
C7 C25 C17 119.8(2) . . ?
C7 C25 C27 120.7(2) . . ?
C17 C25 C27 119.4(2) . . ?
N2 C26 H26 118.3 . . ?
N2 C26 C40 123.4(3) . . ?
C40 C26 H26 118.3 . . ?
O7 C27 C25 116.2(2) . . ?
O1 C27 O7 124.9(3) . . ?
O1 C27 C25 118.8(3) . . ?
N3 C28 C19 111.6(2) . . ?
N3 C28 H28A 109.3 . . ?
N3 C28 H28B 109.3 . . ?
C19 C28 H28A 109.3 . . ?
C19 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N2 C29 H29 118.4 . . ?
N2 C29 C42 123.2(3) . . ?
C42 C29 H29 118.4 . . ?
N3 C30 H30 119.3 . . ?
N3 C30 C41 121.5(3) . . ?
C41 C30 H30 119.3 . . ?
C23 C31 H31 120.1 . . ?
C24 C31 C23 119.8(3) . . ?
C24 C31 H31 120.1 . . ?
O13 C32 C10 116.2(2) . . ?
O16 C32 O13 124.4(3) . . ?
O16 C32 C10 119.4(3) . . ?
C43 C33 C20 122.1(3) . . ?
C43 C33 C44 116.2(3) . . ?
C44 C33 C20 121.7(3) . . ?
C9 C34 H34 119.7 . . ?
C24 C34 C9 120.6(3) . . ?
C24 C34 H34 119.7 . . ?
O14 C35 C24 120.6(3) . . ?
O14 C35 O15 124.9(3) . . ?
O15 C35 C24 114.4(3) . . ?
N3 C36 H36 119.4 . . ?
N3 C36 C38 121.1(3) . . ?
C38 C36 H36 119.4 . . ?
O11 C37 C23 115.5(3) . . ?
O17 C37 O11 122.9(3) . . ?
O17 C37 C23 121.5(3) . . ?
C22 C38 H38 119.7 . . ?
C36 C38 C22 120.6(3) . . ?
C36 C38 H38 119.7 . . ?
O10 C39 C4 114.2(2) . . ?
O12 C39 O10 122.8(2) . . ?
O12 C39 C4 123.0(3) . . ?
C20 C40 C26 119.7(3) . . ?
C20 C40 H40 120.2 . . ?
C26 C40 H40 120.2 . . ?
C22 C41 H41 119.7 . . ?
C30 C41 C22 120.7(3) . . ?
C30 C41 H41 119.7 . . ?
C20 C42 C29 120.0(3) . . ?
C20 C42 H42 120.0 . . ?
C29 C42 H42 120.0 . . ?
C33 C43 H43 119.3 . . ?
C33 C43 C49 121.4(3) . . ?
C49 C43 H43 119.3 . . ?
C33 C44 H44 120.0 . . ?
C33 C44 C1 120.0(3) . . ?
C1 C44 H44 120.0 . . ?
C12 C45 H45 119.8 . . ?
C12 C45 C47 120.4(3) . . ?
C47 C45 H45 119.8 . . ?
C12 C46 H46 119.7 . . ?
C12 C46 C48 120.5(3) . . ?
C48 C46 H46 119.7 . . ?
C3 O18 Zn3 137.14(17) . . ?
C45 C47 H47 118.1 . . ?
N4 C47 C45 123.8(3) . . ?
N4 C47 H47 118.1 . . ?
C46 C48 H48 118.2 . . ?
N4 C48 C46 123.6(3) . . ?
N4 C48 H48 118.2 . . ?
C5 O19 Zn2 132.03(18) . 2_576 ?
C19 O20 Zn2 129.19(19) . 2_576 ?
C47 N4 Zn2 123.9(2) . 1_465 ?
C47 N4 C48 115.9(3) . . ?
C48 N4 Zn2 120.1(2) . 1_465 ?
C49 N1 C50 119.8(3) . . ?
C1 N1 C49 119.7(3) . . ?
C1 N1 C50 120.5(3) . . ?
C43 C49 H49 119.6 . . ?
N1 C49 C43 120.9(3) . . ?
N1 C49 H49 119.6 . . ?
C44 C1 H1 119.1 . . ?
N1 C1 C44 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
N1 C50 H50A 109.1 . . ?
N1 C50 H50B 109.1 . . ?
N1 C50 C51 112.5(2) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
O21 C51 C50 115.0(2) . . ?
O22 C51 C50 116.6(2) . . ?
O22 C51 O21 128.4(3) . . ?
C51 O21 Zn3 134.23(19) . 1_645 ?
C51 O22 Zn1 129.67(18) . 2_665 ?
Zn1 O23 H23 111.6 . . ?
Zn2 O24 H24A 110.8 . . ?
Zn2 O24 H24B 110.1 . . ?
H24A O24 H24B 108.1 . . ?
H25A O25 H25B 109.5 . . ?
H26A O26 H26B 109.4 . . ?
H27A O27 H27B 109.5 . . ?
H28C O28 H28D 109.4 . . ?

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
Zn1 O2 C13 O3 2.6(3) . . . . ?
Zn1 O2 C13 C8 -176.0(2) . . . . ?
Zn1 O3 C13 O2 -2.4(2) . . . . ?
Zn1 O3 C13 C8 176.2(2) . . . . ?
Zn1 O5 C3 C18 168.77(17) . . . . ?
Zn1 O5 C3 O18 -12.3(4) . . . . ?
Zn1 N2 C26 C40 -175.1(3) . . . . ?
Zn1 N2 C29 C42 175.4(3) . . . . ?
Zn2 O4 C15 O6 -2.3(3) . . . . ?
Zn2 O4 C15 C21 174.9(2) . . . . ?
Zn2 O6 C15 O4 2.4(3) . . . . ?
Zn2 O6 C15 C21 -174.8(2) . . . . ?
Zn3 O3 C13 O2 109.4(3) . . . . ?
Zn3 O3 C13 C8 -72.0(4) . . . . ?
Zn4 O4 C15 O6 114.7(3) . . . . ?
Zn4 O4 C15 C21 -68.1(4) . . . . ?
Zn4 O8 C5 C9 -147.5(2) . . . . ?
Zn4 O8 C5 O19 32.5(4) . . . . ?
Zn4 O9 C19 C28 175.52(19) . . . . ?
Zn4 O9 C19 O20 -5.2(5) . . . . ?
O2 Zn1 O3 Zn3 -145.10(11) . . . . ?
O2 Zn1 O3 C13 1.43(15) . . . . ?
O2 Zn1 O5 C3 -3.1(4) . . . . ?
O2 Zn1 N2 C26 -174.1(3) . . . . ?
O2 Zn1 N2 C29 10.5(3) . . . . ?
O3 Zn1 O2 C13 -1.44(15) . . . . ?
O3 Zn1 O5 C3 0.6(3) . . . . ?
O3 Zn1 N2 C26 177.7(2) . . . . ?
O3 Zn1 N2 C29 2.3(4) . . . . ?
O3 Zn3 O3 Zn1 -76(100) 2_575 . . . ?
O3 Zn3 O3 C13 178(100) 2_575 . . . ?
O3 Zn3 O18 C3 63.5(3) . . . . ?
O3 Zn3 O18 C3 -116.5(3) 2_575 . . . ?
O4 Zn2 O6 C15 -1.37(15) . . . . ?
O4 Zn4 O4 Zn2 7(100) 2_576 . . . ?
O4 Zn4 O4 C15 -104(100) 2_576 . . . ?
O4 Zn4 O8 C5 118.7(3) . . . . ?
O4 Zn4 O8 C5 -61.3(3) 2_576 . . . ?
O4 Zn4 O9 C19 -163.1(3) . . . . ?
O4 Zn4 O9 C19 16.9(3) 2_576 . . . ?
O4 C15 C21 C11 -7.6(4) . . . . ?
O4 C15 C21 C14 174.5(2) . . . . ?
O5 Zn1 O2 C13 2.8(4) . . . . ?
O5 Zn1 O3 Zn3 36.36(10) . . . . ?
O5 Zn1 O3 C13 -177.11(16) . . . . ?
O5 Zn1 N2 C26 6.0(3) . . . . ?
O5 Zn1 N2 C29 -169.4(2) . . . . ?
O5 C3 C18 C7 -172.8(2) . . . . ?
O5 C3 C18 C16 10.1(4) . . . . ?
O5 C3 O18 Zn3 -29.7(4) . . . . ?
O6 Zn2 O4 Zn4 -145.84(12) . . . . ?
O6 Zn2 O4 C15 1.35(15) . . . . ?
O6 C15 C21 C11 169.6(2) . . . . ?
O6 C15 C21 C14 -8.3(4) . . . . ?
O8 Zn4 O4 Zn2 130.93(9) . . . . ?
O8 Zn4 O4 Zn2 -49.07(9) 2_576 . . . ?
O8 Zn4 O4 C15 -160.2(3) 2_576 . . . ?
O8 Zn4 O4 C15 19.8(3) . . . . ?
O8 Zn4 O8 C5 -113(100) 2_576 . . . ?
O8 Zn4 O9 C19 106.5(3) 2_576 . . . ?
O8 Zn4 O9 C19 -73.5(3) . . . . ?
O8 C5 C9 C2 -14.9(4) . . . . ?
O8 C5 C9 C34 162.6(3) . . . . ?
O8 C5 O19 Zn2 7.2(5) . . . 2_576 ?
O9 Zn4 O4 Zn2 44.47(9) 2_576 . . . ?
O9 Zn4 O4 Zn2 -135.53(9) . . . . ?
O9 Zn4 O4 C15 113.4(3) . . . . ?
O9 Zn4 O4 C15 -66.6(3) 2_576 . . . ?
O9 Zn4 O8 C5 33.2(3) . . . . ?
O9 Zn4 O8 C5 -146.8(3) 2_576 . . . ?
O9 Zn4 O9 C19 83(100) 2_576 . . . ?
O9 C19 C28 N3 -169.2(2) . . . . ?
O9 C19 O20 Zn2 31.2(4) . . . 2_576 ?
N2 Zn1 O2 C13 -177.14(17) . . . . ?
N2 Zn1 O3 Zn3 -135.50(16) . . . . ?
N2 Zn1 O3 C13 11.0(3) . . . . ?
N2 Zn1 O5 C3 176.9(2) . . . . ?
N2 C26 C40 C20 -0.3(5) . . . . ?
N2 C29 C42 C20 0.3(6) . . . . ?
C2 C9 C34 C24 -2.5(4) . . . . ?
C2 C23 C31 C24 -2.0(5) . . . . ?
C2 C23 C37 O11 3.7(5) . . . . ?
C2 C23 C37 O17 -176.6(4) . . . . ?
C4 C6 C8 C13 178.2(2) . . . . ?
C4 C6 C8 C14 -0.9(4) . . . . ?
C4 C11 C21 C14 -0.5(4) . . . . ?
C4 C11 C21 C15 -178.4(2) . . . . ?
C5 C9 C34 C24 179.9(3) . . . . ?
C6 C4 C11 C21 0.1(4) . . . . ?
C6 C4 C39 O10 1.3(4) . . . . ?
C6 C4 C39 O12 -180.0(3) . . . . ?
C6 C8 C13 O2 174.9(2) . . . . ?
C6 C8 C13 O3 -3.7(4) . . . . ?
C6 C8 C14 C21 0.4(4) . . . . ?
C7 C25 C27 O7 17.3(4) . . . . ?
C7 C25 C27 O1 -162.1(3) . . . . ?
C8 C14 C21 C11 0.3(4) . . . . ?
C8 C14 C21 C15 178.2(2) . . . . ?
C9 C2 C23 C31 -1.4(4) . . . . ?
C9 C2 C23 C37 -179.4(3) . . . . ?
C9 C5 O19 Zn2 -172.7(2) . . . 2_576 ?
N3 C30 C41 C22 -2.0(6) . . . . ?
N3 C36 C38 C22 -1.0(6) . . . . ?
C10 C16 C18 C3 176.2(2) . . . . ?
C10 C16 C18 C7 -0.9(4) . . . . ?
C10 C17 C25 C7 -0.7(4) . . . . ?
C10 C17 C25 C27 -177.4(3) . . . . ?
C11 C4 C6 C8 0.6(4) . . . . ?
C11 C4 C39 O10 -176.5(2) . . . . ?
C11 C4 C39 O12 2.2(4) . . . . ?
C12 C22 C38 C36 -175.8(3) . . . . ?
C12 C22 C41 C30 177.3(3) . . . . ?
C12 C45 C47 N4 -1.1(7) . . . . ?
C12 C46 C48 N4 0.2(9) . . . . ?
C13 C8 C14 C21 -178.7(2) . . . . ?
C14 C8 C13 O2 -6.0(4) . . . . ?
C14 C8 C13 O3 175.4(2) . . . . ?
C16 C10 C17 C25 1.5(4) . . . . ?
C16 C10 C32 O13 12.4(4) . . . . ?
C16 C10 C32 O16 -168.9(3) . . . . ?
C17 C10 C16 C18 -0.7(4) . . . . ?
C17 C10 C32 O13 -165.2(3) . . . . ?
C17 C10 C32 O16 13.5(4) . . . . ?
C17 C25 C27 O7 -166.1(3) . . . . ?
C17 C25 C27 O1 14.5(4) . . . . ?
C18 C3 O18 Zn3 149.3(2) . . . . ?
C18 C7 C25 C17 -0.9(4) . . . . ?
C18 C7 C25 C27 175.7(2) . . . . ?
C20 C33 C43 C49 -175.6(4) . . . . ?
C20 C33 C44 C1 176.3(4) . . . . ?
C22 C12 C45 C47 -175.3(3) . . . . ?
C22 C12 C46 C48 175.8(4) . . . . ?
C23 C2 C9 C5 -178.9(3) . . . . ?
C23 C2 C9 C34 3.6(4) . . . . ?
C25 C7 C18 C3 -175.4(2) . . . . ?
C25 C7 C18 C16 1.7(4) . . . . ?
C26 N2 C29 C42 -0.4(5) . . . . ?
C28 N3 C30 C41 179.9(3) . . . . ?
C28 N3 C36 C38 -178.4(3) . . . . ?
C28 C19 O20 Zn2 -149.5(2) . . . 2_576 ?
C29 N2 C26 C40 0.4(5) . . . . ?
C30 N3 C28 C19 -83.8(4) . . . . ?
C30 N3 C36 C38 -1.4(5) . . . . ?
C31 C23 C37 O11 -174.4(3) . . . . ?
C31 C23 C37 O17 5.4(5) . . . . ?
C31 C24 C34 C9 -0.9(5) . . . . ?
C31 C24 C35 O14 147.6(3) . . . . ?
C31 C24 C35 O15 -29.8(4) . . . . ?
C32 C10 C16 C18 -178.3(3) . . . . ?
C32 C10 C17 C25 179.2(3) . . . . ?
C33 C20 C40 C26 -175.8(3) . . . . ?
C33 C20 C42 C29 175.9(3) . . . . ?
C33 C43 C49 N1 -0.9(7) . . . . ?
C33 C44 C1 N1 -0.6(7) . . . . ?
C34 C24 C31 C23 3.1(5) . . . . ?
C34 C24 C35 O14 -30.4(5) . . . . ?
C34 C24 C35 O15 152.3(3) . . . . ?
C35 C24 C31 C23 -174.9(3) . . . . ?
C35 C24 C34 C9 177.1(3) . . . . ?
C36 N3 C28 C19 93.2(3) . . . . ?
C36 N3 C30 C41 2.9(6) . . . . ?
C37 C23 C31 C24 176.1(3) . . . . ?
C38 C22 C41 C30 -0.3(6) . . . . ?
C39 C4 C6 C8 -177.1(2) . . . . ?
C39 C4 C11 C21 177.9(2) . . . . ?
C40 C20 C33 C43 -174.0(4) . . . . ?
C40 C20 C33 C44 8.5(5) . . . . ?
C40 C20 C42 C29 -0.3(5) . . . . ?
C41 C22 C38 C36 1.8(5) . . . . ?
C42 C20 C33 C43 10.1(5) . . . . ?
C42 C20 C33 C44 -167.5(4) . . . . ?
C42 C20 C40 C26 0.3(5) . . . . ?
C43 C33 C44 C1 -1.3(6) . . . . ?
C44 C33 C43 C49 2.0(6) . . . . ?
C45 C12 C22 C38 175.7(4) . . . . ?
C45 C12 C22 C41 -1.8(5) . . . . ?
C45 C12 C46 C48 -2.1(7) . . . . ?
C45 C47 N4 Zn2 -177.1(3) . . . 1_465 ?
C45 C47 N4 C48 -0.8(6) . . . . ?
C46 C12 C22 C38 -2.0(5) . . . . ?
C46 C12 C22 C41 -179.5(4) . . . . ?
C46 C12 C45 C47 2.5(6) . . . . ?
C46 C48 N4 Zn2 177.7(4) . . . 1_465 ?
C46 C48 N4 C47 1.3(7) . . . . ?
O18 Zn3 O3 Zn1 130.25(8) 2_575 . . . ?
O18 Zn3 O3 Zn1 -49.75(8) . . . . ?
O18 Zn3 O3 C13 -155.6(3) . . . . ?
O18 Zn3 O3 C13 24.4(3) 2_575 . . . ?
O18 Zn3 O18 C3 69(55) 2_575 . . . ?
O18 C3 C18 C7 8.1(4) . . . . ?
O18 C3 C18 C16 -169.0(2) . . . . ?
O19 Zn2 O4 Zn4 34.67(11) 2_576 . . . ?
O19 Zn2 O4 C15 -178.15(16) 2_576 . . . ?
O19 Zn2 O6 C15 0.1(4) 2_576 . . . ?
O19 C5 C9 C2 165.0(3) . . . . ?
O19 C5 C9 C34 -17.4(4) . . . . ?
O20 Zn2 O4 Zn4 -57.08(9) 2_576 . . . ?
O20 Zn2 O4 C15 90.11(16) 2_576 . . . ?
O20 Zn2 O6 C15 -93.01(17) 2_576 . . . ?
O20 C19 C28 N3 11.4(4) . . . . ?
N4 Zn2 O4 Zn4 -140.8(2) 1_645 . . . ?
N4 Zn2 O4 C15 6.4(3) 1_645 . . . ?
N4 Zn2 O6 C15 -179.56(17) 1_645 . . . ?
N1 C50 C51 O21 -175.7(3) . . . . ?
N1 C50 C51 O22 4.5(4) . . . . ?
C49 N1 C1 C44 1.8(7) . . . . ?
C49 N1 C50 C51 91.6(4) . . . . ?
C1 N1 C49 C43 -1.1(6) . . . . ?
C1 N1 C50 C51 -86.7(4) . . . . ?
C50 N1 C49 C43 -179.5(4) . . . . ?
C50 N1 C1 C44 -179.8(4) . . . . ?
C50 C51 O21 Zn3 180.0(2) . . . 1_645 ?
C50 C51 O22 Zn1 -151.1(2) . . . 2_665 ?
O21 Zn3 O3 Zn1 -136.27(9) 1_465 . . . ?
O21 Zn3 O3 Zn1 43.73(9) 2_665 . . . ?
O21 Zn3 O3 C13 117.9(3) 1_465 . . . ?
O21 Zn3 O3 C13 -62.1(3) 2_665 . . . ?
O21 Zn3 O18 C3 -33.2(3) 2_665 . . . ?
O21 Zn3 O18 C3 146.8(3) 1_465 . . . ?
O21 C51 O22 Zn1 29.1(4) . . . 2_665 ?
O22 Zn1 O2 C13 -92.70(17) 2_665 . . . ?
O22 Zn1 O3 Zn3 -56.53(9) 2_665 . . . ?
O22 Zn1 O3 C13 90.00(16) 2_665 . . . ?
O22 Zn1 O5 C3 91.8(2) 2_665 . . . ?
O22 Zn1 N2 C26 97.3(3) 2_665 . . . ?
O22 Zn1 N2 C29 -78.1(3) 2_665 . . . ?
O22 C51 O21 Zn3 -0.2(5) . . . 1_645 ?
O23 Zn1 O2 C13 86.71(17) . . . . ?
O23 Zn1 O3 Zn3 123.27(9) . . . . ?
O23 Zn1 O3 C13 -90.19(16) . . . . ?
O23 Zn1 O5 C3 -87.6(2) . . . . ?
O23 Zn1 N2 C26 -82.8(3) . . . . ?
O23 Zn1 N2 C29 101.8(3) . . . . ?
O24 Zn2 O4 Zn4 120.25(10) . . . . ?
O24 Zn2 O4 C15 -92.57(17) . . . . ?
O24 Zn2 O6 C15 85.39(17) . . . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1867009'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_audit_creation_date             2018-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H32 N4 O18 Zn4, H2 O, O'
_chemical_formula_sum            'C48 H36 N4 O20 Zn4'
_chemical_formula_weight         1250.29
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   26.415(6)
_cell_length_b                   13.808(3)
_cell_length_c                   13.183(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4808.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17657
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7012
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.407(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+7.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Others
 Fixed Sof: O18(0.5) H18A(0.5) H18B(0.5) O19(0.5) H19A(0.5) H19B(0.5)
3.a Free rotating group:
 O18(H18A,H18B), O19(H19A,H19B)
3.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C36(H36), C37(H37),
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn2 Zn 0.073780(17) 0.35572(3) 0.21204(4) 0.01329(12) Uani 1 d . . .
Zn1 Zn 0.207433(18) 0.38110(4) 0.27299(4) 0.01573(13) Uani 1 d . . .
Zn3 Zn 0.018715(18) 0.14810(3) 0.21244(5) 0.01640(13) Uani 1 d . . .
Zn4 Zn 0.148715(18) 0.17863(3) 0.25643(5) 0.01478(12) Uani 1 d . . .
C2 C -0.04323(17) 0.3161(3) 0.2471(4) 0.0212(11) Uani 1 d . . .
O2 O 0.15219(11) 0.3242(2) 0.1968(3) 0.0146(7) Uani 1 d . . .
O3 O 0.06059(14) 0.3113(2) 0.0603(3) 0.0198(8) Uani 1 d . . .
O4 O 0.08170(13) -0.5742(2) 0.3505(3) 0.0183(7) Uani 1 d . . .
O5 O 0.02928(13) 0.1602(2) 0.0660(3) 0.0218(8) Uani 1 d . . .
O6 O -0.00753(14) -0.0176(2) -0.2387(3) 0.0306(8) Uani 1 d . . .
O7 O 0.07392(11) 0.2172(2) 0.2783(3) 0.0158(7) Uani 1 d . . .
O1 O 0.19459(13) 0.3682(2) 0.4251(3) 0.0225(8) Uani 1 d . . .
O8 O 0.16836(14) 0.2158(3) 0.4046(3) 0.0274(9) Uani 1 d . . .
O9 O 0.05885(17) -0.6900(3) 0.4606(3) 0.0350(11) Uani 1 d . . .
N1 N 0.13937(15) 0.0342(3) 0.3181(3) 0.0203(9) Uani 1 d . . .
O10 O -0.04227(11) 0.2243(2) 0.2444(3) 0.0298(10) Uani 1 d . . .
O11 O -0.00678(11) 0.3718(2) 0.2317(3) 0.0228(9) Uani 1 d . . .
N2 N 0.09480(15) -0.4397(3) 0.4954(3) 0.0179(9) Uani 1 d . . .
O12 O 0.14026(12) 0.1136(2) 0.1158(3) 0.0212(8) Uani 1 d . . .
C3 C 0.20899(18) 0.3289(3) 0.6355(4) 0.0203(11) Uani 1 d . . .
H3 H 0.2029 0.3935 0.6198 0.024 Uiso 1 calc . . R
N3 N 0.14114(16) -0.0291(3) -0.0239(3) 0.0205(9) Uani 1 d . . .
C4 C 0.15115(19) -0.1371(4) 0.3032(4) 0.0244(12) Uani 1 d . . .
H4 H 0.1646 -0.1889 0.2671 0.029 Uiso 1 calc . . R
C5 C 0.15797(18) -0.0434(3) 0.2695(5) 0.0234(11) Uani 1 d . . .
H5 H 0.1763 -0.0336 0.2102 0.028 Uiso 1 calc . . R
C6 C 0.20350(17) 0.2585(3) 0.5618(4) 0.0171(10) Uani 1 d . . .
C7 C 0.0803(2) -0.1380(4) 0.0386(5) 0.0247(12) Uani 1 d . . .
H7 H 0.0470 -0.1503 0.0577 0.030 Uiso 1 calc . . R
C8 C 0.03593(17) 0.1286(3) -0.2437(5) 0.0233(11) Uani 1 d . . .
C9 C 0.04644(17) 0.2337(3) 0.0206(4) 0.0181(11) Uani 1 d . . .
C10 C 0.0620(2) -0.3685(3) 0.5153(5) 0.0256(12) Uani 1 d . . .
H10 H 0.0321 -0.3824 0.5498 0.031 Uiso 1 calc . . R
C11 C 0.07185(18) -0.2755(4) 0.4855(4) 0.0230(12) Uani 1 d . . .
H11 H 0.0494 -0.2264 0.5031 0.028 Uiso 1 calc . . R
C12 C 0.21582(18) 0.1619(3) 0.5831(4) 0.0188(11) Uani 1 d . . .
H12 H 0.2121 0.1146 0.5334 0.023 Uiso 1 calc . . R
C13 C 0.09336(19) -0.0466(4) 0.0080(4) 0.0228(12) Uani 1 d . . .
H13 H 0.0696 0.0030 0.0091 0.027 Uiso 1 calc . . R
C14 C 0.1134(2) 0.0183(3) 0.4044(4) 0.0244(12) Uani 1 d . . .
H14 H 0.1008 0.0714 0.4396 0.029 Uiso 1 calc . . R
C15 C -0.09826(18) 0.4597(3) 0.2893(4) 0.0219(12) Uani 1 d . . .
H15 H -0.0691 0.4969 0.2953 0.026 Uiso 1 calc . . R
C16 C 0.11561(19) -0.2128(4) 0.0419(4) 0.0198(11) Uani 1 d . . .
C17 C 0.1769(2) -0.0990(4) -0.0224(5) 0.0274(13) Uani 1 d . . .
H17 H 0.2097 -0.0853 -0.0431 0.033 Uiso 1 calc . . R
C18 C 0.1475(2) -0.3300(4) 0.4085(5) 0.0321(15) Uani 1 d . . .
H18 H 0.1768 -0.3185 0.3712 0.038 Uiso 1 calc . . R
C19 C 0.1644(2) -0.1902(3) 0.0099(5) 0.0259(12) Uani 1 d . . .
H19 H 0.1891 -0.2382 0.0104 0.031 Uiso 1 calc . . R
C20 C 0.18716(18) 0.2829(4) 0.4558(4) 0.0188(11) Uani 1 d . . .
C21 C 0.02939(19) 0.1418(3) -0.1405(4) 0.0203(11) Uani 1 d . . .
H21 H 0.0120 0.0958 -0.1027 0.024 Uiso 1 calc . . R
C22 C 0.12351(18) -0.1533(3) 0.3930(4) 0.0186(11) Uani 1 d . . .
C23 C 0.1374(2) -0.4202(4) 0.4413(5) 0.0321(14) Uani 1 d . . .
H23 H 0.1599 -0.4701 0.4268 0.038 Uiso 1 calc . . R
C24 C -0.14477(18) 0.5019(3) 0.3025(4) 0.0247(12) Uani 1 d . . .
H24 H -0.1469 0.5673 0.3187 0.030 Uiso 1 calc . . R
C25 C 0.07321(18) -0.6086(3) 0.4376(4) 0.0192(11) Uani 1 d . . .
C26 C -0.13839(17) 0.3056(3) 0.2593(5) 0.0203(10) Uani 1 d . . .
H26 H -0.1361 0.2394 0.2471 0.024 Uiso 1 calc . . R
C27 C -0.18843(18) 0.4478(3) 0.2916(4) 0.0226(12) Uani 1 d . . .
H27 H -0.2199 0.4773 0.2989 0.027 Uiso 1 calc . . R
C28 C 0.0732(2) 0.2945(4) -0.1503(4) 0.0291(13) Uani 1 d . . .
H28 H 0.0859 0.3499 -0.1194 0.035 Uiso 1 calc . . R
C29 C 0.22359(18) 0.3032(3) 0.7328(4) 0.0244(13) Uani 1 d . . .
H29 H 0.2254 0.3498 0.7837 0.029 Uiso 1 calc . . R
C30 C 0.10280(19) -0.3118(3) 0.0787(4) 0.0198(11) Uani 1 d . . .
C31 C 0.01840(19) 0.0355(3) -0.2923(5) 0.0271(12) Uani 1 d . . .
C32 C 0.23546(16) 0.2071(3) 0.7537(4) 0.0193(10) Uani 1 d . . .
H32 H 0.2448 0.1899 0.8193 0.023 Uiso 1 calc . . R
C33 C 0.04890(18) 0.2243(3) -0.0931(4) 0.0194(11) Uani 1 d . . .
C34 C -0.09440(16) 0.3614(3) 0.2670(4) 0.0176(10) Uani 1 d . . .
O13 O 0.0306(2) 0.0189(4) -0.3816(4) 0.084(2) Uani 1 d . . .
C35 C 0.0841(2) -0.5397(3) 0.5264(4) 0.0216(11) Uani 1 d . . .
H35A H 0.0551 -0.5396 0.5716 0.026 Uiso 1 calc . . R
H35B H 0.1129 -0.5643 0.5642 0.026 Uiso 1 calc . . R
C36 C 0.0783(2) 0.2815(4) -0.2534(5) 0.0356(14) Uani 1 d . . .
H36 H 0.0941 0.3293 -0.2917 0.043 Uiso 1 calc . . R
C37 C 0.10465(19) -0.0726(3) 0.4429(4) 0.0219(12) Uani 1 d . . .
H37 H 0.0861 -0.0800 0.5024 0.026 Uiso 1 calc . . R
O14 O -0.23144(12) 0.2031(2) 0.2740(3) 0.0268(9) Uani 1 d . . .
O15 O 0.27077(14) 0.0188(2) 0.7864(3) 0.0262(9) Uani 1 d . . .
O16 O -0.27239(11) 0.3402(2) 0.2353(3) 0.0283(10) Uani 1 d . . .
C38 C -0.23358(16) 0.2931(3) 0.2582(5) 0.0202(10) Uani 1 d . . .
C1 C 0.25259(18) 0.0361(3) 0.6993(4) 0.0225(12) Uani 1 d . . .
C39 C -0.18569(17) 0.3495(3) 0.2700(4) 0.0189(11) Uani 1 d . . .
C40 C 0.23372(17) 0.1371(3) 0.6797(4) 0.0181(11) Uani 1 d . . .
C41 C 0.0606(2) 0.1992(4) -0.3014(5) 0.0306(13) Uani 1 d . . .
H41 H 0.0651 0.1909 -0.3708 0.037 Uiso 1 calc . . R
C42 C 0.1164(2) -0.4834(4) 0.0772(4) 0.0220(11) Uani 1 d . . .
H42 H 0.1336 -0.5363 0.0505 0.026 Uiso 1 calc . . R
C43 C 0.0662(2) -0.3287(4) 0.1516(5) 0.0272(12) Uani 1 d . . .
H43 H 0.0477 -0.2773 0.1780 0.033 Uiso 1 calc . . R
C44 C 0.0572(2) -0.4220(4) 0.1854(4) 0.0265(13) Uani 1 d . . .
H44 H 0.0331 -0.4316 0.2359 0.032 Uiso 1 calc . . R
C45 C 0.15683(19) 0.1423(3) 0.0330(4) 0.0198(11) Uani 1 d . . .
C46 C 0.1282(2) -0.3922(4) 0.0411(4) 0.0235(12) Uani 1 d . . .
H46 H 0.1531 -0.3846 -0.0083 0.028 Uiso 1 calc . . R
C47 C 0.1557(2) 0.0712(3) -0.0565(4) 0.0238(12) Uani 1 d . . .
H47A H 0.1317 0.0942 -0.1068 0.029 Uiso 1 calc . . R
H47B H 0.1889 0.0693 -0.0880 0.029 Uiso 1 calc . . R
C48 C 0.11453(18) -0.2529(4) 0.4296(4) 0.0178(10) Uani 1 d . . .
O17 O 0.25272(17) -0.0252(3) 0.6308(3) 0.0392(11) Uani 1 d . . .
N4 N 0.08177(15) -0.4992(3) 0.1481(3) 0.0180(9) Uani 1 d . . .
O18 O 0.1405(4) -0.0473(7) -0.2607(9) 0.060(3) Uani 0.50 d . . .
H18A H 0.1631 -0.0705 -0.2997 0.090 Uiso 0.50 d . . G
H18B H 0.1238 -0.0087 -0.2980 0.090 Uiso 0.50 d . . G
O19 O -0.2373(4) 0.4268(10) 0.0542(10) 0.074(3) Uani 0.50 d . . .
H19A H -0.2271 0.3695 0.0430 0.111 Uiso 0.50 d . . G
H19B H -0.2173 0.4547 0.0952 0.111 Uiso 0.50 d . . G
O20 O 0.17277(14) 0.2249(3) 0.0105(3) 0.0318(9) Uiso 1 d . . .
O21 O -0.2392(3) 0.1748(6) -0.0198(8) 0.132(3) Uiso 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
Zn2 O2 2.126(3) . ?
Zn2 O3 2.121(4) . ?
Zn2 O4 2.077(3) 1_565 ?
Zn2 O7 2.102(3) . ?
Zn2 O11 2.155(3) . ?
Zn2 N4 2.184(4) 1_565 ?
Zn1 O2 1.938(3) . ?
Zn1 O1 2.042(4) . ?
Zn1 O14 1.989(3) 4 ?
Zn1 O15 1.994(3) 3_554 ?
Zn1 C1 2.577(5) 3_554 ?
Zn3 O5 1.957(4) . ?
Zn3 O6 1.936(3) 2 ?
Zn3 O7 1.947(3) . ?
Zn3 O10 1.970(3) . ?
Zn4 O2 2.160(3) . ?
Zn4 O7 2.067(3) . ?
Zn4 O8 2.085(4) . ?
Zn4 N1 2.168(4) . ?
Zn4 O12 2.072(4) . ?
Zn4 O16 2.118(3) 4 ?
C2 O10 1.268(6) . ?
C2 O11 1.248(6) . ?
C2 C34 1.512(6) . ?
O3 C9 1.250(6) . ?
O4 Zn2 2.077(3) 1_545 ?
O4 C25 1.262(6) . ?
O5 C9 1.262(6) . ?
O6 Zn3 1.936(3) 2_554 ?
O6 C31 1.227(7) . ?
O1 C20 1.261(6) . ?
O8 C20 1.249(6) . ?
O9 C25 1.225(6) . ?
N1 C5 1.342(6) . ?
N1 C14 1.346(7) . ?
N2 C10 1.336(6) . ?
N2 C23 1.359(7) . ?
N2 C35 1.468(6) . ?
O12 C45 1.241(6) . ?
C3 C6 1.382(7) . ?
C3 C29 1.386(8) . ?
N3 C13 1.352(6) . ?
N3 C17 1.350(7) . ?
N3 C47 1.501(6) . ?
C4 C5 1.380(7) . ?
C4 C22 1.408(8) . ?
C6 C12 1.401(7) . ?
C6 C20 1.500(7) . ?
C7 C13 1.369(7) . ?
C7 C16 1.394(7) . ?
C8 C21 1.383(8) . ?
C8 C31 1.508(7) . ?
C8 C41 1.397(7) . ?
C9 C33 1.506(7) . ?
C10 C11 1.369(7) . ?
C11 C48 1.382(7) . ?
C12 C40 1.401(7) . ?
C14 C37 1.373(7) . ?
C15 C24 1.371(7) . ?
C15 C34 1.392(6) . ?
C16 C19 1.391(7) . ?
C16 C30 1.489(7) . ?
C17 C19 1.370(7) . ?
C18 C23 1.346(8) . ?
C18 C48 1.403(7) . ?
C21 C33 1.398(7) . ?
C22 C37 1.388(7) . ?
C22 C48 1.477(7) . ?
C24 C27 1.382(7) . ?
C25 C35 1.536(7) . ?
C26 C34 1.398(6) . ?
C26 C39 1.396(6) . ?
C27 C39 1.389(6) . ?
C28 C33 1.386(7) . ?
C28 C36 1.377(9) . ?
C29 C32 1.391(6) . ?
C30 C43 1.383(8) . ?
C30 C46 1.388(7) . ?
C31 O13 1.242(8) . ?
C32 C40 1.375(7) . ?
C36 C41 1.383(7) . ?
O14 Zn1 1.989(3) 4_455 ?
O14 C38 1.262(5) . ?
O15 Zn1 1.994(3) 3_545 ?
O15 C1 1.267(7) . ?
O16 Zn4 2.118(3) 4_455 ?
O16 C38 1.251(6) . ?
C38 C39 1.493(6) . ?
C1 Zn1 2.577(5) 3_545 ?
C1 C40 1.503(6) . ?
C1 O17 1.238(7) . ?
C42 C46 1.383(7) . ?
C42 N4 1.325(7) . ?
C43 C44 1.383(7) . ?
C44 N4 1.342(6) . ?
C45 C47 1.536(7) . ?
C45 O20 1.251(6) . ?
N4 Zn2 2.184(4) 1_545 ?

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 Zn2 O11 173.94(12) . . ?
O2 Zn2 N4 93.27(13) . 1_565 ?
O3 Zn2 O2 90.66(14) . . ?
O3 Zn2 O11 88.90(14) . . ?
O3 Zn2 N4 85.22(15) . 1_565 ?
O4 Zn2 O2 94.62(13) 1_565 . ?
O4 Zn2 O3 168.59(13) 1_565 . ?
O4 Zn2 O7 93.33(13) 1_565 . ?
O4 Zn2 O11 86.90(13) 1_565 . ?
O4 Zn2 N4 84.40(15) 1_565 1_565 ?
O7 Zn2 O2 81.47(11) . . ?
O7 Zn2 O3 97.45(13) . . ?
O7 Zn2 O11 92.60(12) . . ?
O7 Zn2 N4 174.10(13) . 1_565 ?
O11 Zn2 N4 92.71(13) . 1_565 ?
O2 Zn1 O1 110.41(14) . . ?
O2 Zn1 O14 112.20(14) . 4 ?
O2 Zn1 O15 130.52(14) . 3_554 ?
O2 Zn1 C1 116.72(16) . 3_554 ?
O1 Zn1 C1 120.73(16) . 3_554 ?
O14 Zn1 O1 94.44(16) 4 . ?
O14 Zn1 O15 108.78(14) 4 3_554 ?
O14 Zn1 C1 98.92(14) 4 3_554 ?
O15 Zn1 O1 92.54(15) 3_554 . ?
O15 Zn1 C1 28.75(17) 3_554 3_554 ?
O5 Zn3 O10 106.36(17) . . ?
O6 Zn3 O5 115.42(17) 2 . ?
O6 Zn3 O7 114.98(15) 2 . ?
O6 Zn3 O10 107.55(15) 2 . ?
O7 Zn3 O5 106.93(14) . . ?
O7 Zn3 O10 104.77(14) . . ?
O2 Zn4 N1 175.82(14) . . ?
O7 Zn4 O2 81.46(11) . . ?
O7 Zn4 O8 92.49(15) . . ?
O7 Zn4 N1 94.36(13) . . ?
O7 Zn4 O12 97.69(13) . . ?
O7 Zn4 O16 172.08(12) . 4 ?
O8 Zn4 O2 95.82(13) . . ?
O8 Zn4 N1 84.46(15) . . ?
O8 Zn4 O16 84.75(15) . 4 ?
O12 Zn4 O2 94.72(13) . . ?
O12 Zn4 O8 166.32(14) . . ?
O12 Zn4 N1 85.67(16) . . ?
O12 Zn4 O16 86.29(14) . 4 ?
O16 Zn4 O2 91.41(12) 4 . ?
O16 Zn4 N1 92.77(14) 4 . ?
O10 C2 C34 115.8(4) . . ?
O11 C2 O10 126.5(4) . . ?
O11 C2 C34 117.6(4) . . ?
Zn2 O2 Zn4 96.58(12) . . ?
Zn1 O2 Zn2 126.97(16) . . ?
Zn1 O2 Zn4 102.73(14) . . ?
C9 O3 Zn2 133.7(3) . . ?
C25 O4 Zn2 127.3(3) . 1_545 ?
C9 O5 Zn3 126.0(3) . . ?
C31 O6 Zn3 116.8(4) . 2_554 ?
Zn3 O7 Zn2 105.02(14) . . ?
Zn3 O7 Zn4 121.80(16) . . ?
Zn4 O7 Zn2 100.26(12) . . ?
C20 O1 Zn1 115.0(3) . . ?
C20 O8 Zn4 142.0(3) . . ?
C5 N1 Zn4 120.9(4) . . ?
C5 N1 C14 117.4(4) . . ?
C14 N1 Zn4 121.7(3) . . ?
C2 O10 Zn3 123.8(3) . . ?
C2 O11 Zn2 135.9(3) . . ?
C10 N2 C23 119.7(4) . . ?
C10 N2 C35 120.8(4) . . ?
C23 N2 C35 119.4(4) . . ?
C45 O12 Zn4 127.6(3) . . ?
C6 C3 C29 120.1(4) . . ?
C13 N3 C47 119.6(4) . . ?
C17 N3 C13 121.3(4) . . ?
C17 N3 C47 119.0(4) . . ?
C5 C4 C22 119.2(5) . . ?
N1 C5 C4 123.2(5) . . ?
C3 C6 C12 120.2(5) . . ?
C3 C6 C20 121.9(4) . . ?
C12 C6 C20 117.8(5) . . ?
C13 C7 C16 121.6(5) . . ?
C21 C8 C31 119.4(5) . . ?
C21 C8 C41 120.1(5) . . ?
C41 C8 C31 120.4(5) . . ?
O3 C9 O5 126.8(5) . . ?
O3 C9 C33 118.5(4) . . ?
O5 C9 C33 114.7(4) . . ?
N2 C10 C11 120.7(5) . . ?
C10 C11 C48 121.3(5) . . ?
C40 C12 C6 119.6(5) . . ?
N3 C13 C7 119.5(5) . . ?
N1 C14 C37 123.2(5) . . ?
C24 C15 C34 120.5(4) . . ?
C7 C16 C30 122.6(5) . . ?
C19 C16 C7 116.4(5) . . ?
C19 C16 C30 121.0(4) . . ?
N3 C17 C19 119.6(5) . . ?
C23 C18 C48 121.0(5) . . ?
C17 C19 C16 121.6(5) . . ?
O1 C20 C6 117.6(5) . . ?
O8 C20 O1 125.5(5) . . ?
O8 C20 C6 116.9(4) . . ?
C8 C21 C33 120.1(5) . . ?
C4 C22 C48 120.4(4) . . ?
C37 C22 C4 117.2(5) . . ?
C37 C22 C48 122.3(5) . . ?
C18 C23 N2 121.1(5) . . ?
C15 C24 C27 120.3(5) . . ?
O4 C25 C35 115.3(4) . . ?
O9 C25 O4 128.7(5) . . ?
O9 C25 C35 115.9(5) . . ?
C39 C26 C34 119.8(4) . . ?
C24 C27 C39 120.4(4) . . ?
C36 C28 C33 119.4(5) . . ?
C3 C29 C32 119.3(5) . . ?
C43 C30 C16 122.7(5) . . ?
C43 C30 C46 116.8(5) . . ?
C46 C30 C16 120.5(5) . . ?
O6 C31 C8 115.9(5) . . ?
O6 C31 O13 125.4(5) . . ?
O13 C31 C8 118.7(5) . . ?
C40 C32 C29 121.6(5) . . ?
C21 C33 C9 120.0(4) . . ?
C28 C33 C9 120.1(5) . . ?
C28 C33 C21 119.8(5) . . ?
C15 C34 C2 120.3(4) . . ?
C15 C34 C26 119.5(4) . . ?
C26 C34 C2 120.2(4) . . ?
N2 C35 C25 114.0(4) . . ?
C28 C36 C41 121.7(5) . . ?
C14 C37 C22 119.9(5) . . ?
C38 O14 Zn1 122.6(3) . 4_455 ?
C1 O15 Zn1 102.1(3) . 3_545 ?
C38 O16 Zn4 135.3(3) . 4_455 ?
O14 C38 C39 117.3(4) . . ?
O16 C38 O14 126.1(4) . . ?
O16 C38 C39 116.6(4) . . ?
O15 C1 Zn1 49.2(2) . 3_545 ?
O15 C1 C40 117.2(5) . . ?
C40 C1 Zn1 166.2(4) . 3_545 ?
O17 C1 Zn1 72.9(3) . 3_545 ?
O17 C1 O15 122.1(4) . . ?
O17 C1 C40 120.6(5) . . ?
C26 C39 C38 121.4(4) . . ?
C27 C39 C26 119.4(4) . . ?
C27 C39 C38 119.1(4) . . ?
C12 C40 C1 119.7(5) . . ?
C32 C40 C12 119.0(4) . . ?
C32 C40 C1 121.3(5) . . ?
C36 C41 C8 118.9(6) . . ?
N4 C42 C46 123.3(5) . . ?
C30 C43 C44 120.1(5) . . ?
N4 C44 C43 122.5(5) . . ?
O12 C45 C47 117.7(4) . . ?
O12 C45 O20 128.2(5) . . ?
O20 C45 C47 114.0(5) . . ?
C42 C46 C30 119.7(5) . . ?
N3 C47 C45 112.0(4) . . ?
C11 C48 C18 116.2(5) . . ?
C11 C48 C22 121.0(4) . . ?
C18 C48 C22 122.8(5) . . ?
C42 N4 Zn2 119.3(3) . 1_545 ?
C42 N4 C44 117.5(4) . . ?
C44 N4 Zn2 122.7(3) . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
