# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1062611'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C162 H98 O58 Zn9'
_chemical_formula_weight         3560.73

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'
Zn Zn -1.5491 0.6778 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P4(1)32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'

_cell_length_a                   26.01190(10)
_cell_length_b                   26.01190(10)
_cell_length_c                   26.01190(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17600.14(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2121
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7216
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9982
_exptl_absorpt_correction_T_max  1.0000
_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.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11834
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         67.09
_reflns_number_total             5163
_reflns_number_gt                3454
_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_cell_refinement       
;
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_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1492P)²+18.1337P] 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   -0.02(9)
_refine_ls_number_reflns         5163
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2652
_refine_ls_wR_factor_gt          0.2333
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45548(4) 0.54749(4) 0.54579(4) 0.0264(3) Uani 1 1 d . . .
Zn2 Zn 0.12428(4) 0.37428(4) 0.1250 0.0253(4) Uani 1 2 d S . .
C1 C 0.3707(4) 0.6015(4) 0.5086(3) 0.033(2) Uani 1 1 d . . .
C2 C 0.3305(4) 0.6154(4) 0.4700(4) 0.037(2) Uani 1 1 d . . .
C3 C 0.3177(6) 0.5826(6) 0.4293(5) 0.084(5) Uani 1 1 d . . .
C4 C 0.2774(7) 0.5957(7) 0.3964(6) 0.116(8) Uani 1 1 d . . .
H4 H 0.2687 0.5731 0.3701 0.139 Uiso 1 1 calc R . .
C5 C 0.2502(5) 0.6402(4) 0.4013(4) 0.050(3) Uani 1 1 d . . .
C6 C 0.2630(4) 0.6720(4) 0.4423(4) 0.047(3) Uani 1 1 d . . .
H6 H 0.2450 0.7025 0.4472 0.057 Uiso 1 1 calc R . .
C7 C 0.3018(4) 0.6594(4) 0.4759(4) 0.036(2) Uani 1 1 d . . .
C8 C 0.2061(4) 0.6540(4) 0.3674(4) 0.050(3) Uani 1 1 d . . .
C9 C 0.1945(4) 0.6213(5) 0.3257(4) 0.050(3) Uani 1 1 d . . .
H9 H 0.2151 0.5927 0.3192 0.060 Uiso 1 1 calc R . .
C10 C 0.1518(4) 0.6317(4) 0.2938(5) 0.052(3) Uani 1 1 d . . .
C11 C 0.1210(5) 0.6736(4) 0.3055(4) 0.050(3) Uani 1 1 d . . .
H11 H 0.0922 0.6801 0.2853 0.061 Uiso 1 1 calc R . .
C12 C 0.1319(4) 0.7057(5) 0.3460(4) 0.047(3) Uani 1 1 d . . .
C13 C 0.1751(4) 0.6951(4) 0.3764(5) 0.048(3) Uani 1 1 d . . .
H13 H 0.1829 0.7169 0.4036 0.058 Uiso 1 1 calc R . .
C14 C 0.1388(4) 0.5962(4) 0.2505(5) 0.050(3) Uani 1 1 d . . .
C15 C 0.1749(4) 0.5603(4) 0.2332(5) 0.054(3) Uani 1 1 d . . .
H15 H 0.2072 0.5591 0.2484 0.065 Uiso 1 1 calc R . .
C16 C 0.1631(4) 0.5267(4) 0.1939(4) 0.045(3) Uani 1 1 d . . .
C17 C 0.1144(4) 0.5275(4) 0.1702(4) 0.037(2) Uani 1 1 d . . .
C18 C 0.0783(4) 0.5626(4) 0.1883(4) 0.050(3) Uani 1 1 d . . .
C19 C 0.0907(5) 0.5965(4) 0.2282(4) 0.052(3) Uani 1 1 d . . .
H19 H 0.0661 0.6197 0.2398 0.063 Uiso 1 1 calc R . .
C20 C 0.1005(3) 0.4902(3) 0.1289(4) 0.0321(19) Uani 1 1 d . . .
C21 C 0.0971(4) 0.7485(4) 0.3599(4) 0.043(3) Uani 1 1 d . . .
C22 C 0.0605(4) 0.7663(4) 0.3238(4) 0.041(2) Uani 1 1 d . . .
H22 H 0.0594 0.7519 0.2911 0.049 Uiso 1 1 calc R . .
C23 C 0.0265(4) 0.8047(4) 0.3365(4) 0.035(2) Uani 1 1 d . . .
C24 C 0.0272(3) 0.8268(4) 0.3853(4) 0.033(2) Uani 1 1 d . . .
C25 C 0.0633(4) 0.8098(4) 0.4209(4) 0.045(3) Uani 1 1 d . . .
C26 C 0.0971(4) 0.7712(4) 0.4090(4) 0.052(3) Uani 1 1 d . . .
H26 H 0.1204 0.7598 0.4337 0.062 Uiso 1 1 calc R . .
C27 C -0.0098(3) 0.8683(3) 0.3998(3) 0.0273(18) Uani 1 1 d . . .
O1 O 0.5032(2) 0.5032(2) 0.5032(2) 0.0241(19) Uani 1 3 d S . .
O2 O 0.3967(2) 0.5602(3) 0.5002(3) 0.0371(15) Uani 1 1 d . . .
O3 O 0.3781(3) 0.6302(2) 0.5454(2) 0.0355(13) Uani 1 1 d . . .
O4 O 0.1317(2) 0.4543(2) 0.1209(3) 0.0369(14) Uani 1 1 d . . .
O5 O 0.0615(2) 0.4982(3) 0.1026(3) 0.0378(15) Uani 1 1 d . . .
O6 O -0.0459(2) 0.8785(3) 0.3688(2) 0.0369(14) Uani 1 1 d . . .
O7 O -0.0018(2) 0.8930(2) 0.4401(2) 0.0335(14) Uani 1 1 d . . .
O8 O 0.3510(7) 0.5472(7) 0.4143(7) 0.050(4) Uiso 0.40 1 d P . .
H8 H 0.3508 0.5232 0.4347 0.075 Uiso 0.40 1 calc PR . .
O8' O 0.3142(9) 0.6950(8) 0.5086(8) 0.103(6) Uani 0.60 1 d P . .
H8' H 0.2979 0.6909 0.5353 0.154 Uiso 0.60 1 calc PR . .
O9 O 0.1996(3) 0.4917(4) 0.1820(4) 0.059(3) Uani 0.90 1 d P . .
H9A H 0.1868 0.4688 0.1644 0.088 Uiso 0.90 1 calc PR . .
O9' O 0.037(3) 0.561(3) 0.181(3) 0.050(18) Uiso 0.10 1 d P . .
O10 O -0.0076(3) 0.8178(4) 0.2992(3) 0.041(2) Uani 0.80 1 d P . .
H10 H -0.0334 0.8301 0.3124 0.062 Uiso 0.80 1 calc PR . .
O10' O 0.0625(15) 0.8268(15) 0.4688(15) 0.050(9) Uiso 0.20 1 d P . .
H10' H 0.0431 0.8088 0.4860 0.075 Uiso 0.20 1 calc PR . .
O1W O 0.3050(9) 0.3050(9) 0.3050(9) 0.209(16) 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
Zn1 O7 1.941(6) 4_566 ?
Zn1 O5 1.947(6) 2_565 ?
Zn1 O2 1.963(6) . ?
Zn1 O1 2.024(3) . ?
Zn2 O6 2.048(6) 3_545 ?
Zn2 O6 2.048(6) 15_454 ?
Zn2 O3 2.075(6) 14 ?
Zn2 O3 2.075(6) 2_564 ?
Zn2 O4 2.093(6) 13_455 ?
Zn2 O4 2.093(6) . ?
C1 O3 1.229(11) . ?
C1 O2 1.288(11) . ?
C1 C2 1.494(13) . ?
C2 C7 1.376(13) . ?
C2 C3 1.401(15) . ?
C3 O8 1.32(2) . ?
C3 C4 1.395(16) . ?
C4 C5 1.363(16) . ?
C5 C6 1.392(14) . ?
C5 C8 1.491(14) . ?
C6 C7 1.373(14) . ?
C7 O8' 1.30(2) . ?
C8 C13 1.358(14) . ?
C8 C9 1.412(14) . ?
C9 C10 1.413(14) . ?
C10 C11 1.386(15) . ?
C10 C14 1.495(14) . ?
C11 C12 1.375(14) . ?
C12 C13 1.401(14) . ?
C12 C21 1.480(14) . ?
C14 C19 1.379(15) . ?
C14 C15 1.398(15) . ?
C15 C16 1.380(14) . ?
C16 O9 1.353(13) . ?
C16 C17 1.409(14) . ?
C17 C18 1.391(15) . ?
C17 C20 1.492(13) . ?
C18 O9' 1.08(8) . ?
C18 C19 1.399(15) . ?
C20 O5 1.239(11) . ?
C20 O4 1.254(10) . ?
C21 C26 1.406(15) . ?
C21 C22 1.417(14) . ?
C22 C23 1.374(14) . ?
C23 O10 1.358(12) . ?
C23 C24 1.393(13) . ?
C24 C25 1.393(13) . ?
C24 C27 1.495(12) . ?
C25 O10' 1.32(4) . ?
C25 C26 1.371(14) . ?
C27 O7 1.246(10) . ?
C27 O6 1.266(10) . ?
O1 Zn1 2.024(3) 9 ?
O1 Zn1 2.024(3) 5 ?
O3 Zn2 2.075(6) 2_565 ?
O5 Zn1 1.947(6) 2_564 ?
O6 Zn2 2.048(6) 3 ?
O7 Zn1 1.941(6) 4_466 ?

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
O7 Zn1 O5 118.3(3) 4_566 2_565 ?
O7 Zn1 O2 115.2(3) 4_566 . ?
O5 Zn1 O2 112.6(3) 2_565 . ?
O7 Zn1 O1 101.9(3) 4_566 . ?
O5 Zn1 O1 102.0(2) 2_565 . ?
O2 Zn1 O1 104.1(3) . . ?
O6 Zn2 O6 96.5(4) 3_545 15_454 ?
O6 Zn2 O3 82.4(2) 3_545 14 ?
O6 Zn2 O3 93.0(3) 15_454 14 ?
O6 Zn2 O3 93.0(3) 3_545 2_564 ?
O6 Zn2 O3 82.4(2) 15_454 2_564 ?
O3 Zn2 O3 173.1(4) 14 2_564 ?
O6 Zn2 O4 168.8(3) 3_545 13_455 ?
O6 Zn2 O4 92.4(3) 15_454 13_455 ?
O3 Zn2 O4 90.4(2) 14 13_455 ?
O3 Zn2 O4 94.9(3) 2_564 13_455 ?
O6 Zn2 O4 92.4(3) 3_545 . ?
O6 Zn2 O4 168.8(3) 15_454 . ?
O3 Zn2 O4 94.9(3) 14 . ?
O3 Zn2 O4 90.4(2) 2_564 . ?
O4 Zn2 O4 79.6(3) 13_455 . ?
O3 C1 O2 123.9(9) . . ?
O3 C1 C2 119.0(9) . . ?
O2 C1 C2 117.1(8) . . ?
C7 C2 C3 117.4(9) . . ?
C7 C2 C1 120.5(8) . . ?
C3 C2 C1 121.9(9) . . ?
O8 C3 C4 118.8(13) . . ?
O8 C3 C2 119.4(14) . . ?
C4 C3 C2 119.6(10) . . ?
C5 C4 C3 122.7(12) . . ?
C4 C5 C6 116.9(10) . . ?
C4 C5 C8 123.3(10) . . ?
C6 C5 C8 119.7(9) . . ?
C7 C6 C5 121.4(10) . . ?
O8' C7 C6 115.4(13) . . ?
O8' C7 C2 122.1(13) . . ?
C6 C7 C2 121.8(9) . . ?
C13 C8 C9 118.7(10) . . ?
C13 C8 C5 123.0(10) . . ?
C9 C8 C5 118.2(9) . . ?
C8 C9 C10 120.2(10) . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 C14 121.3(9) . . ?
C9 C10 C14 120.1(9) . . ?
C12 C11 C10 121.8(10) . . ?
C11 C12 C13 118.5(10) . . ?
C11 C12 C21 121.3(9) . . ?
C13 C12 C21 120.0(9) . . ?
C8 C13 C12 122.3(10) . . ?
C19 C14 C15 118.6(9) . . ?
C19 C14 C10 121.2(10) . . ?
C15 C14 C10 120.1(10) . . ?
C16 C15 C14 120.8(10) . . ?
O9 C16 C15 116.1(9) . . ?
O9 C16 C17 122.7(9) . . ?
C15 C16 C17 121.1(9) . . ?
C18 C17 C16 117.8(9) . . ?
C18 C17 C20 120.5(9) . . ?
C16 C17 C20 121.6(9) . . ?
O9' C18 C17 126(4) . . ?
O9' C18 C19 112(4) . . ?
C17 C18 C19 120.7(10) . . ?
C14 C19 C18 121.1(10) . . ?
O5 C20 O4 124.3(9) . . ?
O5 C20 C17 119.1(8) . . ?
O4 C20 C17 116.5(8) . . ?
C26 C21 C22 117.7(9) . . ?
C26 C21 C12 122.5(9) . . ?
C22 C21 C12 119.7(9) . . ?
C23 C22 C21 120.7(9) . . ?
O10 C23 C22 115.4(9) . . ?
O10 C23 C24 123.8(9) . . ?
C22 C23 C24 120.7(9) . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 C27 119.7(8) . . ?
C23 C24 C27 121.3(8) . . ?
O10' C25 C26 118(2) . . ?
O10' C25 C24 120.5(19) . . ?
C26 C25 C24 121.0(9) . . ?
C25 C26 C21 120.8(10) . . ?
O7 C27 O6 123.6(8) . . ?
O7 C27 C24 118.5(8) . . ?
O6 C27 C24 117.8(8) . . ?
Zn1 O1 Zn1 111.9(2) 9 . ?
Zn1 O1 Zn1 111.9(2) 9 5 ?
Zn1 O1 Zn1 111.9(2) . 5 ?
C1 O2 Zn1 116.5(6) . . ?
C1 O3 Zn2 137.6(6) . 2_565 ?
C20 O4 Zn2 132.3(6) . . ?
C20 O5 Zn1 120.1(6) . 2_564 ?
C27 O6 Zn2 132.5(6) . 3 ?
C27 O7 Zn1 118.3(6) . 4_466 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        67.09
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.149

