# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_100610a
_database_code_depnum_ccdc_archive 'CCDC 1036604'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H96 N9 O53 Zn17'
_chemical_formula_weight         4199.83

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   23.2738(11)
_cell_length_b                   23.2738(11)
_cell_length_c                   33.9318(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15917.4(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6303
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_T_max  0.6735
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28785
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6967
_reflns_number_gt                5839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0472P)²+20.8418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   0.068(15)
_refine_ls_number_reflns         6967
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
C1 C 0.5295(3) 0.2335(3) -0.05229(17) 0.0469(13) Uani 1 1 d . . .
C2 C 0.4900(3) 0.1868(3) -0.02245(16) 0.0438(13) Uani 1 1 d . . .
C3 C 0.5220(3) 0.1755(3) 0.00869(16) 0.0453(13) Uani 1 1 d . . .
H3 H 0.5680 0.1964 0.0092 0.054 Uiso 1 1 calc R . .
C4 C 0.4850(3) 0.1330(2) 0.03908(16) 0.0404(11) Uani 1 1 d . . .
H4 H 0.5064 0.1254 0.0599 0.048 Uiso 1 1 calc R . .
C5 C 0.4162(3) 0.1017(3) 0.03834(16) 0.0461(13) Uani 1 1 d . . .
C6 C 0.3843(3) 0.1129(3) 0.00721(16) 0.0438(12) Uani 1 1 d . . .
H6 H 0.3382 0.0920 0.0067 0.053 Uiso 1 1 calc R . .
C7 C 0.4212(3) 0.1555(2) -0.02318(15) 0.0428(12) Uani 1 1 d . . .
H7 H 0.3998 0.1630 -0.0440 0.051 Uiso 1 1 calc R . .
C8 C 0.4544(3) -0.1164(3) 0.13436(16) 0.0446(13) Uani 1 1 d . . .
C9 C 0.4442(3) -0.0668(3) 0.11857(16) 0.0435(12) Uani 1 1 d . . .
C10 C 0.4428(3) -0.0614(3) 0.07784(16) 0.0436(12) Uani 1 1 d . . .
H10 H 0.4547 -0.0860 0.0617 0.052 Uiso 1 1 calc R . .
C11 C 0.4235(3) -0.0191(3) 0.06119(16) 0.0437(13) Uani 1 1 d . . .
H11 H 0.4225 -0.0154 0.0339 0.052 Uiso 1 1 calc R . .
C12 C 0.4056(3) 0.0178(3) 0.08528(16) 0.0424(12) Uani 1 1 d . . .
C13 C 0.4071(3) 0.0123(3) 0.12601(15) 0.0410(12) Uani 1 1 d . . .
H13 H 0.3951 0.0370 0.1421 0.049 Uiso 1 1 calc R . .
C14 C 0.4263(3) -0.0300(3) 0.14266(16) 0.0429(13) Uani 1 1 d . . .
H14 H 0.4273 -0.0337 0.1699 0.051 Uiso 1 1 calc R . .
C15 C 0.1428(3) 0.0291(3) 0.13370(16) 0.0465(13) Uani 1 1 d . . .
C16 C 0.2072(3) 0.0367(3) 0.11769(16) 0.0470(13) Uani 1 1 d . . .
C17 C 0.2112(3) -0.0189(3) 0.10699(16) 0.0436(12) Uani 1 1 d . . .
H17 H 0.1750 -0.0611 0.1110 0.052 Uiso 1 1 calc R . .
C18 C 0.2691(2) -0.0113(3) 0.09030(16) 0.0420(12) Uani 1 1 d . . .
H18 H 0.2717 -0.0485 0.0831 0.050 Uiso 1 1 calc R . .
C19 C 0.3231(3) 0.0518(3) 0.08432(17) 0.0463(13) Uani 1 1 d . . .
C20 C 0.3191(3) 0.1074(3) 0.09503(17) 0.0487(14) Uani 1 1 d . . .
H20 H 0.3552 0.1496 0.0910 0.058 Uiso 1 1 calc R . .
C21 C 0.2612(2) 0.0999(3) 0.11171(15) 0.0399(12) Uani 1 1 d . . .
H21 H 0.2585 0.1370 0.1189 0.048 Uiso 1 1 calc R . .
C22 C 0.1173(3) 0.1277(3) 0.24958(16) 0.0447(12) Uani 1 1 d . . .
C23 C 0.1715(3) 0.1855(3) 0.27115(17) 0.0454(13) Uani 1 1 d . . .
C24 C 0.1899(3) 0.1732(3) 0.30775(16) 0.0466(13) Uani 1 1 d . . .
H24 H 0.1672 0.1308 0.3186 0.056 Uiso 1 1 calc R . .
C25 C 0.2424(3) 0.2242(3) 0.32820(17) 0.0449(13) Uani 1 1 d . . .
H25 H 0.2547 0.2160 0.3527 0.054 Uiso 1 1 calc R . .
C26 C 0.2764(3) 0.2875(3) 0.31205(18) 0.0487(14) Uani 1 1 d . . .
C27 C 0.2579(3) 0.2998(3) 0.27545(16) 0.0461(13) Uani 1 1 d . . .
H27 H 0.2806 0.3422 0.2646 0.055 Uiso 1 1 calc R . .
C28 C 0.2054(3) 0.2488(3) 0.25500(16) 0.0437(12) Uani 1 1 d . . .
H28 H 0.1931 0.2570 0.2305 0.052 Uiso 1 1 calc R . .
N1 N 0.3801(2) 0.0584(2) 0.07019(13) 0.0457(11) Uani 1 1 d . . .
N2 N 0.3313(3) 0.3333 0.3333 0.0489(17) Uani 1 2 d S . .
O1 O 0.4081(2) -0.2586(2) 0.1667 0.0451(12) Uani 1 2 d S . .
O2 O 0.59234(19) 0.26018(19) -0.04700(12) 0.0504(9) Uani 1 1 d . . .
O3 O 0.50019(18) 0.24367(18) -0.08035(10) 0.0458(8) Uani 1 1 d . . .
O4 O 0.47196(18) -0.14945(17) 0.11161(11) 0.0457(8) Uani 1 1 d . . .
O5 O 0.45072(18) -0.12300(17) 0.16953(10) 0.0462(9) Uani 1 1 d . . .
O6 O 0.13951(18) 0.07865(18) 0.14310(11) 0.0495(9) Uani 1 1 d . . .
O7 O 0.09745(18) -0.0324(2) 0.14237(11) 0.0489(9) Uani 1 1 d . . .
O8 O 0.11230(19) 0.14083(19) 0.21396(12) 0.0543(10) Uani 1 1 d . . .
O9 O 0.0800(2) 0.0784(2) 0.26443(11) 0.0555(10) Uani 1 1 d . . .
O10 O 0.0000 0.0000 0.18962(17) 0.0379(13) Uani 1 3 d S . .
Zn1 Zn 0.6667 0.3333 -0.07418(3) 0.0422(2) Uani 1 3 d S . .
Zn2 Zn 0.3333 -0.3333 0.1667 0.0461(4) Uani 1 6 d S . .
Zn3 Zn 0.47332(3) -0.22802(3) 0.126620(18) 0.04422(16) Uani 1 1 d . . .
Zn4 Zn 0.06954(3) 0.08485(3) 0.168420(18) 0.04500(16) Uani 1 1 d . . .
Zn5 Zn 0.0000 0.0000 0.24514(3) 0.0453(3) Uani 1 3 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
C1 O3 1.260(7) . ?
C1 O2 1.284(7) . ?
C1 C2 1.433(7) . ?
C2 C7 1.390(8) . ?
C2 C3 1.390(8) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(8) . ?
C5 N1 1.430(6) . ?
C6 C7 1.390(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O5 1.201(6) . ?
C8 O4 1.292(6) . ?
C8 C9 1.396(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.390(8) . ?
C10 C11 1.390(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(7) . ?
C12 N1 1.438(7) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O6 1.236(7) . ?
C15 O7 1.318(7) . ?
C15 C16 1.518(8) . ?
C16 C17 1.390(8) . ?
C16 C21 1.390(7) . ?
C17 C18 1.390(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(8) . ?
C18 H18 0.9300 . ?
C19 N1 1.346(7) . ?
C19 C20 1.390(8) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O9 1.153(6) . ?
C22 O8 1.266(7) . ?
C22 C23 1.496(7) . ?
C23 C28 1.390(8) . ?
C23 C24 1.390(8) . ?
C24 C25 1.390(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 N2 1.389(6) . ?
C26 C27 1.390(8) . ?
C27 C28 1.390(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N2 C26 1.389(6) 18 ?
O1 Zn2 1.739(5) . ?
O1 Zn3 1.892(3) . ?
O1 Zn3 1.892(3) 10_545 ?
O2 Zn1 1.948(4) . ?
O3 Zn3 1.922(3) 5_665 ?
O4 Zn3 1.914(4) . ?
O5 Zn3 1.973(4) 10_545 ?
O6 Zn4 1.909(4) . ?
O7 Zn4 1.879(4) 3 ?
O8 Zn4 1.944(4) . ?
O9 Zn5 1.956(4) . ?
O10 Zn5 1.884(6) . ?
O10 Zn4 1.960(2) 2 ?
O10 Zn4 1.960(2) . ?
O10 Zn4 1.960(2) 3 ?
Zn1 O2 1.949(4) 2_655 ?
Zn1 O2 1.949(4) 3_665 ?
Zn1 Zn2 3.1384(10) 13_554 ?
Zn2 O1 1.739(5) 2_545 ?
Zn2 O1 1.740(5) 3_655 ?
Zn2 Zn1 3.1382(10) 4_545 ?
Zn2 Zn1 3.1383(10) 7_445 ?
Zn3 O3 1.922(3) 5_655 ?
Zn3 O5 1.973(4) 10_545 ?
Zn3 Zn3 3.0563(12) 10_545 ?
Zn4 O7 1.879(4) 2 ?
Zn4 Zn4 3.1574(11) 2 ?
Zn4 Zn4 3.1575(10) 3 ?
Zn5 O9 1.955(4) 3 ?
Zn5 O9 1.956(4) 2 ?

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
O3 C1 O2 127.4(5) . . ?
O3 C1 C2 118.3(5) . . ?
O2 C1 C2 114.3(5) . . ?
C7 C2 C3 120.0(5) . . ?
C7 C2 C1 121.2(5) . . ?
C3 C2 C1 118.7(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 N1 118.3(5) . . ?
C6 C5 N1 121.7(5) . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O5 C8 O4 122.8(5) . . ?
O5 C8 C9 117.1(5) . . ?
O4 C8 C9 119.9(5) . . ?
C10 C9 C14 120.0(5) . . ?
C10 C9 C8 118.6(5) . . ?
C14 C9 C8 120.7(5) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 N1 116.8(5) . . ?
C11 C12 N1 123.0(5) . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O6 C15 O7 124.5(5) . . ?
O6 C15 C16 120.1(5) . . ?
O7 C15 C16 114.5(5) . . ?
C17 C16 C21 120.0(5) . . ?
C17 C16 C15 120.3(5) . . ?
C21 C16 C15 119.6(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N1 C19 C18 119.3(5) . . ?
N1 C19 C20 120.6(5) . . ?
C18 C19 C20 120.0(5) . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O9 C22 O8 122.9(5) . . ?
O9 C22 C23 123.9(5) . . ?
O8 C22 C23 112.8(5) . . ?
C28 C23 C24 120.0(5) . . ?
C28 C23 C22 122.5(5) . . ?
C24 C23 C22 117.4(5) . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N2 C26 C27 124.5(5) . . ?
N2 C26 C25 115.2(5) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.0(5) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C19 N1 C5 123.2(5) . . ?
C19 N1 C12 120.5(4) . . ?
C5 N1 C12 116.2(4) . . ?
C26 N2 C26 115.2(7) 18 . ?
Zn2 O1 Zn3 126.12(12) . . ?
Zn2 O1 Zn3 126.12(12) . 10_545 ?
Zn3 O1 Zn3 107.8(2) . 10_545 ?
C1 O2 Zn1 130.9(4) . . ?
C1 O3 Zn3 135.9(4) . 5_665 ?
C8 O4 Zn3 124.8(4) . . ?
C8 O5 Zn3 135.5(4) . 10_545 ?
C15 O6 Zn4 129.8(4) . . ?
C15 O7 Zn4 133.1(4) . 3 ?
C22 O8 Zn4 132.5(4) . . ?
C22 O9 Zn5 132.4(4) . . ?
Zn5 O10 Zn4 111.54(15) . 2 ?
Zn5 O10 Zn4 111.53(15) . . ?
Zn4 O10 Zn4 107.33(17) 2 . ?
Zn5 O10 Zn4 111.53(15) . 3 ?
Zn4 O10 Zn4 107.33(17) 2 3 ?
Zn4 O10 Zn4 107.33(17) . 3 ?
O2 Zn1 O2 99.43(16) . 2_655 ?
O2 Zn1 O2 99.43(16) . 3_665 ?
O2 Zn1 O2 99.43(16) 2_655 3_665 ?
O2 Zn1 Zn2 118.25(12) . 13_554 ?
O2 Zn1 Zn2 118.25(12) 2_655 13_554 ?
O2 Zn1 Zn2 118.26(12) 3_665 13_554 ?
O1 Zn2 O1 120.002(1) 2_545 . ?
O1 Zn2 O1 120.0 2_545 3_655 ?
O1 Zn2 O1 119.998(1) . 3_655 ?
O1 Zn2 Zn1 90.0 2_545 4_545 ?
O1 Zn2 Zn1 90.0 . 4_545 ?
O1 Zn2 Zn1 90.0 3_655 4_545 ?
O1 Zn2 Zn1 90.0 2_545 7_445 ?
O1 Zn2 Zn1 90.0 . 7_445 ?
O1 Zn2 Zn1 90.0 3_655 7_445 ?
Zn1 Zn2 Zn1 180.0 4_545 7_445 ?
O1 Zn3 O4 99.03(13) . . ?
O1 Zn3 O3 142.43(17) . 5_655 ?
O4 Zn3 O3 105.89(16) . 5_655 ?
O1 Zn3 O5 92.70(12) . 10_545 ?
O4 Zn3 O5 116.31(16) . 10_545 ?
O3 Zn3 O5 100.66(16) 5_655 10_545 ?
O1 Zn3 Zn3 36.12(12) . 10_545 ?
O4 Zn3 Zn3 81.47(11) . 10_545 ?
O3 Zn3 Zn3 171.96(12) 5_655 10_545 ?
O5 Zn3 Zn3 72.75(11) 10_545 10_545 ?
O7 Zn4 O6 118.55(16) 2 . ?
O7 Zn4 O8 102.97(17) 2 . ?
O6 Zn4 O8 103.78(17) . . ?
O7 Zn4 O10 110.84(13) 2 . ?
O6 Zn4 O10 113.26(13) . . ?
O8 Zn4 O10 105.8(2) . . ?
O7 Zn4 Zn4 74.95(12) 2 2 ?
O6 Zn4 Zn4 130.01(11) . 2 ?
O8 Zn4 Zn4 120.47(12) . 2 ?
O10 Zn4 Zn4 36.33(8) . 2 ?
O7 Zn4 Zn4 126.91(13) 2 3 ?
O6 Zn4 Zn4 77.57(11) . 3 ?
O8 Zn4 Zn4 122.83(12) . 3 ?
O10 Zn4 Zn4 36.34(8) . 3 ?
Zn4 Zn4 Zn4 60.0 2 3 ?
O10 Zn5 O9 109.55(11) . 3 ?
O10 Zn5 O9 109.55(11) . . ?
O9 Zn5 O9 109.39(11) 3 . ?
O10 Zn5 O9 109.55(11) . 2 ?
O9 Zn5 O9 109.39(11) 3 2 ?
O9 Zn5 O9 109.39(11) . 2 ?

# 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 -0.007 -0.003 -0.002 4506 406 ' '
2 0.042 0.193 0.784 13 1 ' '
3 0.140 0.516 0.451 13 1 ' '
4 0.151 0.958 0.784 13 1 ' '
5 0.182 0.474 0.883 13 1 ' '
6 0.193 0.042 0.216 13 1 ' '
7 0.291 0.817 0.883 14 1 ' '
8 0.376 0.860 0.451 13 1 ' '
9 0.474 0.182 0.117 13 1 ' '
10 0.484 0.624 0.451 13 1 ' '
11 0.516 0.140 0.549 13 1 ' '
12 0.526 0.709 0.883 13 1 ' '
13 0.624 0.484 0.549 14 1 ' '
14 0.709 0.526 0.117 13 1 ' '
15 0.818 0.291 0.117 14 1 ' '
16 0.807 0.849 0.784 13 1 ' '
17 0.849 0.807 0.216 13 1 ' '
18 0.860 0.375 0.549 13 1 ' '
19 0.958 0.151 0.216 13 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.068
