# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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 1030956'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C 54 H 18 O 47 Zn 11'
_chemical_formula_sum            'C 54 H 18 O 47 Zn 11'
_chemical_formula_weight         2137.97

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           cubic
_symmetry_space_group_name_H-M   Pm-3m

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

_cell_length_a                   20.4421(2)
_cell_length_b                   20.4421(2)
_cell_length_c                   20.4421(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8542.33(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.9790
_cell_measurement_theta_max      24.7990

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.8312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5564
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5890
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         24.98
_reflns_number_total             1485
_reflns_number_gt                1091
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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          SQUEEZE

_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)+(0.1626P)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_number_reflns         1485
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.2236
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.0000 0.0000 0.42764(7) 0.0546(5) Uani 1 8 d S . .
Zn2 Zn 0.33703(3) 0.33703(3) 0.33703(3) 0.0644(6) Uani 1 6 d S . .
Zn3 Zn 0.23769(4) 0.23769(4) 0.23769(4) 0.0888(7) Uani 1 6 d S . .
O1 O 0.3909(4) 0.3909(4) 0.3909(4) 0.175(6) Uani 1 6 d S . .
H10A H 0.3879 0.3886 0.4384 0.210 Uiso 0.33 2 d SPR . .
H10B H 0.4211 0.4218 0.3720 0.210 Uiso 0.33 2 d SPR . .
O2 O 0.2819(2) 0.2819(2) 0.3870(4) 0.183(4) Uani 1 2 d S . .
O3 O 0.2170(2) 0.2170(2) 0.3279(4) 0.122(2) Uani 1 2 d S . .
O4 O 0.0000 0.0000 0.3302(5) 0.119(4) Uani 1 8 d S . .
O5 O 0.06881(15) 0.06881(15) 0.4445(3) 0.0877(16) Uani 1 2 d S . .
O6 O 0.1819(5) 0.1819(5) 0.1819(5) 0.313(15) Uani 1 6 d S . .
H10C H 0.1517 0.1514 0.2012 0.376 Uiso 0.33 2 d SPR . .
H10D H 0.1849 0.1846 0.1348 0.376 Uiso 0.33 2 d SPR . .
C1 C 0.2116(2) 0.2116(2) 0.4414(4) 0.089(2) Uani 1 2 d S . .
C2 C 0.2339(3) 0.2339(3) 0.5000 0.094(4) Uani 1 4 d S . .
H2A H 0.2661 0.2661 0.5000 0.113 Uiso 1 4 calc SR . .
C3 C 0.2390(3) 0.2390(3) 0.3798(5) 0.103(3) Uani 1 2 d S . .
C4 C 0.1399(3) 0.1399(3) 0.5000 0.081(3) Uani 1 4 d S . .
C5 C 0.1643(2) 0.1643(2) 0.4416(4) 0.078(2) Uani 1 2 d S . .
H5A H 0.1483 0.1483 0.4022 0.093 Uiso 1 2 calc SR . .
C6 C 0.0874(3) 0.0874(3) 0.5000 0.091(4) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0487(6) 0.0487(6) 0.0662(9) 0.000 0.000 0.000
Zn2 0.0644(6) 0.0644(6) 0.0644(6) -0.0103(3) -0.0103(3) -0.0103(3)
Zn3 0.0888(7) 0.0888(7) 0.0888(7) -0.0152(4) -0.0152(4) -0.0152(4)
O1 0.175(6) 0.175(6) 0.175(6) -0.026(6) -0.026(6) -0.026(6)
O2 0.202(6) 0.202(6) 0.144(7) 0.032(3) 0.032(3) -0.117(7)
O3 0.129(3) 0.129(3) 0.109(5) 0.010(3) 0.010(3) -0.034(4)
O4 0.138(7) 0.138(7) 0.080(7) 0.000 0.000 0.000
O5 0.072(2) 0.072(2) 0.118(5) -0.0087(17) -0.0087(17) -0.030(2)
O6 0.313(15) 0.313(15) 0.313(15) -0.105(11) -0.105(11) -0.105(11)
C1 0.083(3) 0.083(3) 0.102(6) 0.003(3) 0.003(3) -0.033(4)
C2 0.081(5) 0.081(5) 0.120(10) 0.000 0.000 -0.039(6)
C3 0.105(5) 0.105(5) 0.099(7) 0.010(3) 0.010(3) -0.036(5)
C4 0.066(4) 0.066(4) 0.112(9) 0.000 0.000 -0.023(5)
C5 0.071(3) 0.071(3) 0.091(5) -0.003(2) -0.003(2) -0.021(3)
C6 0.048(4) 0.048(4) 0.176(14) 0.000 0.000 -0.012(4)

_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 1.991(11) . ?
Zn1 O5 2.019(4) . ?
Zn1 O5 2.019(4) 2 ?
Zn1 O5 2.019(4) 28 ?
Zn1 O5 2.019(4) 27 ?
Zn1 Zn1 2.958(3) 25_556 ?
Zn2 O2 1.894(7) 9 ?
Zn2 O2 1.894(7) 5 ?
Zn2 O2 1.894(7) . ?
Zn2 O1 1.909(13) . ?
Zn3 O3 1.938(8) 5 ?
Zn3 O3 1.938(8) 9 ?
Zn3 O3 1.938(8) . ?
Zn3 O6 1.977(19) . ?
O1 H10A 0.9729 . ?
O1 H10B 0.9633 . ?
O2 C3 1.249(10) . ?
O3 C3 1.236(11) . ?
O5 C6 1.255(6) . ?
O6 H10C 0.9615 . ?
O6 H10D 0.9662 . ?
C1 C2 1.360(9) . ?
C1 C5 1.368(9) . ?
C1 C3 1.488(12) . ?
C2 C1 1.360(9) 26_556 ?
C2 H2A 0.9300 . ?
C4 C5 1.386(9) 26_556 ?
C4 C5 1.386(9) . ?
C4 C6 1.517(13) . ?
C5 H5A 0.9300 . ?
C6 O5 1.255(6) 26_556 ?

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 O5 99.86(17) . . ?
O4 Zn1 O5 99.86(17) . 2 ?
O5 Zn1 O5 160.3(3) . 2 ?
O4 Zn1 O5 99.86(17) . 28 ?
O5 Zn1 O5 88.32(6) . 28 ?
O5 Zn1 O5 88.32(6) 2 28 ?
O4 Zn1 O5 99.86(17) . 27 ?
O5 Zn1 O5 88.32(6) . 27 ?
O5 Zn1 O5 88.32(6) 2 27 ?
O5 Zn1 O5 160.3(3) 28 27 ?
O4 Zn1 Zn1 180.000(1) . 25_556 ?
O5 Zn1 Zn1 80.14(17) . 25_556 ?
O5 Zn1 Zn1 80.14(17) 2 25_556 ?
O5 Zn1 Zn1 80.14(17) 28 25_556 ?
O5 Zn1 Zn1 80.14(17) 27 25_556 ?
O2 Zn2 O2 106.7(3) 9 5 ?
O2 Zn2 O2 106.7(3) 9 . ?
O2 Zn2 O2 106.7(3) 5 . ?
O2 Zn2 O1 112.1(3) 9 . ?
O2 Zn2 O1 112.1(3) 5 . ?
O2 Zn2 O1 112.1(3) . . ?
O3 Zn3 O3 111.5(2) 5 9 ?
O3 Zn3 O3 111.5(2) 5 . ?
O3 Zn3 O3 111.5(2) 9 . ?
O3 Zn3 O6 107.3(2) 5 . ?
O3 Zn3 O6 107.3(2) 9 . ?
O3 Zn3 O6 107.3(2) . . ?
Zn2 O1 H10A 120.6 . . ?
Zn2 O1 H10B 121.0 . . ?
H10A O1 H10B 118.4 . . ?
C3 O2 Zn2 140.5(8) . . ?
C3 O3 Zn3 131.1(6) . . ?
C6 O5 Zn1 125.2(6) . . ?
Zn3 O6 H10C 120.5 . . ?
Zn3 O6 H10D 120.3 . . ?
H10C O6 H10D 119.2 . . ?
C2 C1 C5 118.1(8) . . ?
C2 C1 C3 119.6(7) . . ?
C5 C1 C3 122.3(8) . . ?
C1 C2 C1 123.5(9) . 26_556 ?
C1 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 26_556 . ?
O3 C3 O2 127.7(9) . . ?
O3 C3 C1 117.0(8) . . ?
O2 C3 C1 115.3(9) . . ?
C5 C4 C5 118.8(8) 26_556 . ?
C5 C4 C6 120.6(4) 26_556 . ?
C5 C4 C6 120.6(4) . . ?
C1 C5 C4 120.8(7) . . ?
C1 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
O5 C6 O5 129.2(9) . 26_556 ?
O5 C6 C4 115.4(5) . . ?
O5 C6 C4 115.4(5) 26_556 . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.091

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
1 -0.019 -0.013 -0.009 5895.8 125.1
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_chemical_properties_physical    Air-sensitive
