# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1545843'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 N20 O17 Zn6'
_chemical_formula_weight         1601.20

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'

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

_cell_length_a                   12.42670(10)
_cell_length_b                   12.42670(10)
_cell_length_c                   27.1577(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4193.77(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15670
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      73.9860
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83856
_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30015
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         74.17
_reflns_number_total             4255
_reflns_number_gt                4069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.2000P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_number_reflns         4255
_refine_ls_number_parameters     240
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3269
_refine_ls_wR_factor_gt          0.3191
_refine_ls_goodness_of_fit_ref   1.640
_refine_ls_restrained_S_all      1.707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.0092(14) 0.5377(8) 0.14603(10) 0.0222(17) Uani 0.25 1 d PD . -1
O1 O 0.0609(9) 0.3877(10) 0.1771(4) 0.065(2) Uani 0.50 1 d PDU . -1
O2 O -0.0878(9) 0.4194(12) 0.2222(5) 0.077(3) Uani 0.50 1 d PDU . -1
O3 O -0.1377(11) 0.2222(12) 0.3802(5) 0.071(3) Uani 0.50 1 d PDU . -1
O4 O 0.003(3) 0.124(2) 0.4031(10) 0.074(3) Uani 0.50 1 d PDU . -1
C1 C 0.0024(9) 0.3765(8) 0.2148(4) 0.075(4) Uani 0.50 1 d PDU . -1
C2 C 0.0497(11) 0.3037(7) 0.2535(3) 0.078(3) Uani 0.50 1 d PGDU . -1
C3 C 0.1531(11) 0.2620(14) 0.2496(6) 0.096(5) Uani 0.50 1 d PGDU . -1
H3 H 0.1964 0.2792 0.2219 0.115 Uiso 0.50 1 calc PR . -1
C4 C 0.1932(11) 0.1951(17) 0.2863(8) 0.137(10) Uani 0.50 1 d PGDU . -1
H4 H 0.2639 0.1666 0.2836 0.164 Uiso 0.50 1 calc PR . -1
C5 C 0.1298(13) 0.1699(13) 0.3268(6) 0.128(8) Uani 0.50 1 d PGDU . -1
H5 H 0.1571 0.1242 0.3519 0.154 Uiso 0.50 1 calc PR . -1
C6 C 0.0263(11) 0.2116(8) 0.3307(3) 0.081(4) Uani 0.50 1 d PGDU . -1
C7 C -0.0137(8) 0.2785(7) 0.2940(4) 0.059(2) Uani 0.50 1 d PGDU . -1
H7 H -0.0844 0.3071 0.2967 0.071 Uiso 0.50 1 calc PR . -1
C8 C -0.0448(10) 0.1862(10) 0.3741(5) 0.062(3) Uani 0.50 1 d PDU . -1
N1 N 0.1344(6) 0.5123(7) 0.1054(3) 0.0338(19) Uani 0.50 1 d PDU . -1
N2 N 0.2753(6) 0.4744(8) 0.0614(4) 0.0384(14) Uani 0.50 1 d PDU . -1
N5 N 0.0095(9) 0.7280(11) 0.0836(5) 0.060(3) Uani 0.50 1 d PDU . -1
H5A H -0.0195 0.6907 0.1077 0.072 Uiso 0.50 1 calc PR . -1
H5B H -0.0192 0.7896 0.0745 0.072 Uiso 0.50 1 calc PR . -1
C9 C 0.2127(8) 0.4402(7) 0.0980(4) 0.040(2) Uani 0.50 1 d PDU . -1
H9 H 0.2222 0.3752 0.1159 0.048 Uiso 0.50 1 calc PR . -1
C10 C 0.2414(6) 0.5657(6) 0.0446(3) 0.0365(17) Uani 0.50 1 d PGDU . -1
C11 C 0.1506(5) 0.5951(5) 0.0713(2) 0.042(2) Uani 0.50 1 d PGDU . -1
C12 C 0.0976(5) 0.6908(6) 0.0606(3) 0.042(2) Uani 0.50 1 d PGDU . -1
N4 N 0.1354(7) 0.7571(6) 0.0232(3) 0.056(2) Uani 0.50 1 d PGDU . -1
C13 C 0.2262(8) 0.7278(8) -0.0035(3) 0.060(3) Uani 0.50 1 d PGDU . -1
H13 H 0.2521 0.7731 -0.0291 0.072 Uiso 0.50 1 calc PR . -1
N3 N 0.2792(7) 0.6320(8) 0.0072(3) 0.0390(19) Uani 0.50 1 d PGDU . -1
Zn1' Zn 0.0007(13) 0.4912(7) 0.14583(9) 0.0222(17) Uani 0.25 1 d PD . -2
O1' O -0.0010(10) 0.3541(9) 0.1996(4) 0.065(2) Uani 0.50 1 d PD . -2
O2' O 0.1102(9) 0.2609(12) 0.1530(4) 0.077(3) Uani 0.50 1 d PD . -2
O3' O 0.008(2) 0.1336(19) 0.4074(7) 0.071(3) Uani 0.50 1 d PD . -2
O4' O -0.1238(11) 0.2012(13) 0.3637(6) 0.074(3) Uani 0.50 1 d PD . -2
C1' C 0.0635(7) 0.2796(9) 0.1928(4) 0.075(4) Uani 0.50 1 d PD . -2
C2' C 0.0819(10) 0.2117(9) 0.2374(3) 0.078(3) Uani 0.50 1 d PGD . -2
C3' C 0.1650(12) 0.1369(15) 0.2375(6) 0.096(5) Uani 0.50 1 d PGD . -2
H3' H 0.2097 0.1292 0.2093 0.115 Uiso 0.50 1 calc PR . -2
C4' C 0.1828(14) 0.0733(16) 0.2788(7) 0.137(10) Uani 0.50 1 d PGD . -2
H4' H 0.2396 0.0222 0.2788 0.164 Uiso 0.50 1 calc PR . -2
C5' C 0.1174(14) 0.0846(13) 0.3200(5) 0.128(8) Uani 0.50 1 d PGD . -2
H5' H 0.1296 0.0411 0.3482 0.154 Uiso 0.50 1 calc PR . -2
C6' C 0.0343(10) 0.1594(10) 0.3199(3) 0.081(4) Uani 0.50 1 d PGD . -2
C7' C 0.0165(8) 0.2230(7) 0.2786(4) 0.059(2) Uani 0.50 1 d PGD . -2
H7' H -0.0403 0.2741 0.2785 0.071 Uiso 0.50 1 calc PR . -2
C8' C -0.0311(10) 0.1649(8) 0.3667(5) 0.062(3) Uani 0.50 1 d PD . -2
N1' N 0.1231(6) 0.5459(7) 0.0960(3) 0.0338(19) Uani 0.50 1 d PD . -2
N2' N 0.2724(6) 0.4912(8) 0.0562(4) 0.0384(14) Uani 0.50 1 d PD . -2
N5' N -0.0031(9) 0.7491(10) 0.0602(5) 0.060(3) Uani 0.50 1 d PD . -2
H5'A H -0.0310 0.8069 0.0465 0.072 Uiso 0.50 1 calc PR . -2
H5'B H -0.0340 0.7202 0.0862 0.072 Uiso 0.50 1 calc PR . -2
C9' C 0.2035(8) 0.4717(7) 0.0943(4) 0.040(2) Uani 0.50 1 d PD . -2
H9' H 0.2108 0.4137 0.1169 0.048 Uiso 0.50 1 calc PR . -2
C10' C 0.2334(6) 0.5791(6) 0.0341(3) 0.0365(17) Uani 0.50 1 d PGD . -2
C11' C 0.1411(5) 0.6141(5) 0.0582(2) 0.042(2) Uani 0.50 1 d PGD . -2
C12' C 0.0867(5) 0.7047(6) 0.0414(3) 0.042(2) Uani 0.50 1 d PGD . -2
N4' N 0.1246(7) 0.7603(6) 0.0005(3) 0.056(2) Uani 0.50 1 d PGD . -2
C13' C 0.2169(8) 0.7253(8) -0.0236(3) 0.060(3) Uani 0.50 1 d PGD . -2
H13' H 0.2428 0.7633 -0.0516 0.072 Uiso 0.50 1 calc PR . -2
N3' N 0.2713(7) 0.6347(8) -0.0068(3) 0.0390(19) Uani 0.50 1 d PGD . -2
Zn2 Zn 0.41136(6) 0.40601(6) 0.04106(3) 0.0366(4) Uani 1 1 d D . .
O5 O 0.5000 0.5000 0.0000 0.0265(16) Uani 1 4 d S . .


_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 N1 2.121(15) . ?
Zn1 O1 2.224(11) . ?
O1 C1 1.265(10) . ?
O2 C1 1.258(9) . ?
O3 C8 1.249(10) . ?
O4 C8 1.255(10) . ?
O4 Zn2 1.93(4) 3_455 ?
C1 C2 1.504(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.506(9) . ?
N1 C9 1.339(8) . ?
N1 C11 1.399(11) . ?
N2 C10 1.295(8) . ?
N2 C9 1.331(8) . ?
N2 Zn2 1.972(6) . ?
N5 C12 1.343(10) . ?
C10 C11 1.3900 . ?
C10 N3 1.3900 . ?
C11 C12 1.3900 . ?
C12 N4 1.3900 . ?
N4 C13 1.3900 . ?
C13 N3 1.3900 . ?
N3 Zn2 2.120(6) 8_565 ?
Zn1' N1' 2.146(15) . ?
Zn1' O1' 2.243(11) . ?
O1' C1' 1.239(10) . ?
O2' C1' 1.248(9) . ?
O3' C8' 1.268(10) . ?
O3' Zn2 1.91(3) 3_455 ?
O4' C8' 1.240(10) . ?
C1' C2' 1.493(9) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C7' 1.3900 . ?
C6' C8' 1.511(9) . ?
N1' C11' 1.351(10) . ?
N1' C9' 1.360(8) . ?
N2' C10' 1.338(8) . ?
N2' C9' 1.364(8) . ?
N2' Zn2 2.067(6) . ?
N5' C12' 1.346(10) . ?
C10' C11' 1.3900 . ?
C10' N3' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' N4' 1.3900 . ?
N4' C13' 1.3900 . ?
C13' N3' 1.3900 . ?
N3' Zn2 1.999(6) 8_565 ?
Zn2 O3' 1.91(3) 3 ?
Zn2 O4 1.93(4) 3 ?
Zn2 O5 1.9547(8) . ?
Zn2 N3' 1.999(17) 7_655 ?
Zn2 N3 2.119(16) 7_655 ?
O5 Zn2 1.9546(8) 2_665 ?
O5 Zn2 1.9547(8) 8_565 ?
O5 Zn2 1.9547(8) 7_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 75.1(5) . . ?
C1 O1 Zn1 100.1(8) . . ?
C8 O4 Zn2 110(2) . 3_455 ?
O2 C1 O1 126.5(13) . . ?
O2 C1 C2 119.4(11) . . ?
O1 C1 C2 114.0(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 122.2(9) . . ?
C7 C2 C1 117.8(9) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 121.6(11) . . ?
C7 C6 C8 118.4(11) . . ?
C6 C7 C2 120.0 . . ?
O3 C8 O4 125(2) . . ?
O3 C8 C6 124.9(13) . . ?
O4 C8 C6 110(2) . . ?
C9 N1 C11 106.7(6) . . ?
C9 N1 Zn1 142.2(7) . . ?
C11 N1 Zn1 110.9(5) . . ?
C10 N2 C9 110.7(5) . . ?
C10 N2 Zn2 123.9(6) . . ?
C9 N2 Zn2 125.0(7) . . ?
N2 C9 N1 108.9(6) . . ?
N2 C10 C11 108.1(5) . . ?
N2 C10 N3 131.9(5) . . ?
C11 C10 N3 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 N1 105.6(5) . . ?
C12 C11 N1 134.4(5) . . ?
N5 C12 C11 125.7(8) . . ?
N5 C12 N4 114.3(8) . . ?
C11 C12 N4 120.0 . . ?
C13 N4 C12 120.0 . . ?
N4 C13 N3 120.0 . . ?
C13 N3 C10 120.0 . . ?
C13 N3 Zn2 116.1(4) . 8_565 ?
C10 N3 Zn2 123.5(4) . 8_565 ?
N1' Zn1' O1' 131.1(7) . . ?
C1' O1' Zn1' 117.7(9) . . ?
C8' O3' Zn2 118(2) . 3_455 ?
O1' C1' O2' 124.7(13) . . ?
O1' C1' C2' 113.6(11) . . ?
O2' C1' C2' 121.7(11) . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1' 119.5(10) . . ?
C7' C2' C1' 120.5(10) . . ?
C4' C3' C2' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' C8' 115.4(10) . . ?
C7' C6' C8' 124.6(10) . . ?
C6' C7' C2' 120.0 . . ?
O4' C8' O3' 122(2) . . ?
O4' C8' C6' 117.5(13) . . ?
O3' C8' C6' 120.8(17) . . ?
C11' N1' C9' 106.2(6) . . ?
C11' N1' Zn1' 142.7(6) . . ?
C9' N1' Zn1' 109.1(7) . . ?
C10' N2' C9' 105.0(5) . . ?
C10' N2' Zn2 129.1(6) . . ?
C9' N2' Zn2 125.8(6) . . ?
N1' C9' N2' 111.5(6) . . ?
N2' C10' C11' 110.1(5) . . ?
N2' C10' N3' 129.9(5) . . ?
C11' C10' N3' 120.0 . . ?
N1' C11' C10' 107.3(5) . . ?
N1' C11' C12' 132.7(5) . . ?
C10' C11' C12' 120.0 . . ?
N5' C12' N4' 112.4(8) . . ?
N5' C12' C11' 127.6(8) . . ?
N4' C12' C11' 120.0 . . ?
C12' N4' C13' 120.0 . . ?
N3' C13' N4' 120.0 . . ?
C13' N3' C10' 120.0 . . ?
C13' N3' Zn2 119.1(4) . 8_565 ?
C10' N3' Zn2 120.9(4) . 8_565 ?
O3' Zn2 O4 5.4(14) 3 3 ?
O3' Zn2 O5 102.6(6) 3 . ?
O4 Zn2 O5 103.3(6) 3 . ?
O3' Zn2 N2 116.4(8) 3 . ?
O4 Zn2 N2 111.5(8) 3 . ?
O5 Zn2 N2 112.7(3) . . ?
O3' Zn2 N3' 107.8(10) 3 7_655 ?
O4 Zn2 N3' 112.0(10) 3 7_655 ?
O5 Zn2 N3' 113.4(5) . 7_655 ?
N2 Zn2 N3' 104.2(7) . 7_655 ?
O3' Zn2 N2' 120.8(8) 3 . ?
O4 Zn2 N2' 115.6(8) 3 . ?
O5 Zn2 N2' 106.2(3) . . ?
N2 Zn2 N2' 6.7(5) . . ?
N3' Zn2 N2' 106.4(4) 7_655 . ?
O3' Zn2 N3 115.0(10) 3 7_655 ?
O4 Zn2 N3 119.6(10) 3 7_655 ?
O5 Zn2 N3 103.6(5) . 7_655 ?
N2 Zn2 N3 106.0(4) . 7_655 ?
N3' Zn2 N3 10.5(10) 7_655 7_655 ?
N2' Zn2 N3 106.9(7) . 7_655 ?
Zn2 O5 Zn2 108.99(2) 2_665 8_565 ?
Zn2 O5 Zn2 108.99(2) 2_665 7_655 ?
Zn2 O5 Zn2 110.43(5) 8_565 7_655 ?
Zn2 O5 Zn2 110.43(5) 2_665 . ?
Zn2 O5 Zn2 108.99(2) 8_565 . ?
Zn2 O5 Zn2 108.99(2) 7_655 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        74.17
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.187
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.253


_platon_squeeze_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.007 0.000 624 206 ' '
2 -0.248 0.497 0.500 624 207 ' '

