# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_korzn
#TrackingRef 'web_deposit_cif_file_0_SungMinShin_1361145303.korzn.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 O19 Zn4'
_chemical_formula_weight         1178.25

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'
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           Cubic
_symmetry_space_group_name_H-M   P-43m

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'

_cell_length_a                   17.16070(10)
_cell_length_b                   17.16070(10)
_cell_length_c                   17.16070(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5053.65(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   ?
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16062
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         45.14
_reflns_number_total             836
_reflns_number_gt                762
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.00006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         836
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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 0.56551(2) 0.43449(2) 0.43449(2) 0.0898(3) Uani 1 6 d S . .
O1 O 0.54697(15) 0.32469(17) 0.45303(15) 0.1544(12) Uani 1 2 d S . .
O2 O 0.5000 0.5000 0.5000 0.0728(19) Uani 1 24 d S . .
C1 C 0.5000 0.2885(6) 0.5000 0.148(3) Uani 1 4 d S . .
C2 C 0.5000 0.2060(4) 0.5000 0.171(3) Uani 1 4 d S . .
C3 C 0.4490(3) 0.1678(3) 0.5510(3) 0.253(4) Uani 1 2 d S . .
H3 H 0.413(3) 0.205(4) 0.587(3) 0.303 Uiso 1 2 d S . .
C4 C 0.4509(3) 0.0846(5) 0.5491(3) 0.236(3) Uani 1 2 d S . .
C5 C 0.5000 0.0436(4) 0.5000 0.159(3) Uani 1 4 d S . .
C6 C 0.3996(3) 0.0411(3) 0.6004(3) 0.420(7) Uani 0.50 2 d SP . .
H6A H 0.3671 0.0705 0.6329 0.504 Uiso 0.50 2 d SP . .
H6B H 0.3667 0.0055 0.5687 0.504 Uiso 0.50 1 d P . .
O3 O 0.3996(3) 0.0411(3) 0.6004(3) 0.420(7) Uani 0.50 2 d SP . .
H3O H 0.387(16) -0.023(7) 0.597(16) 0.504 Uiso 0.50 1 d P . .

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 0.0898(3) 0.0898(3) 0.0898(3) -0.0027(3) 0.0027(3) 0.0027(3)
O1 0.191(2) 0.0810(19) 0.191(2) -0.0080(16) 0.021(3) 0.0080(16)
O2 0.0728(19) 0.0728(19) 0.0728(19) 0.000 0.000 0.000
C1 0.152(4) 0.141(9) 0.152(4) 0.000 0.026(6) 0.000
C2 0.251(6) 0.012(5) 0.251(6) 0.000 0.006(7) 0.000
C3 0.360(7) 0.037(4) 0.360(7) 0.010(2) 0.188(8) -0.010(2)
C4 0.267(5) 0.173(7) 0.267(5) 0.031(4) 0.092(6) -0.031(4)
C5 0.200(4) 0.076(5) 0.200(4) 0.000 0.037(6) 0.000
C6 0.573(11) 0.112(4) 0.573(11) -0.003(3) 0.326(13) 0.003(3)
O3 0.573(11) 0.112(4) 0.573(11) -0.003(3) 0.326(13) 0.003(3)

_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 O1 1.937(3) 7_665 ?
Zn1 O1 1.937(3) . ?
Zn1 O1 1.937(3) 10_656 ?
Zn1 O2 1.9472(7) . ?
O1 C1 1.298(4) . ?
O2 Zn1 1.9472(7) 2_665 ?
O2 Zn1 1.9472(7) 4_566 ?
O2 Zn1 1.9472(7) 3_656 ?
C1 O1 1.298(4) 3_656 ?
C1 C2 1.416(9) . ?
C2 C3 1.400(5) . ?
C2 C3 1.400(5) 3_656 ?
C3 C4 1.429(9) . ?
C4 C5 1.383(7) . ?
C4 C6 1.451(9) . ?
C5 C4 1.383(7) 3_656 ?
C5 C5 1.497(13) 2_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
O1 Zn1 O1 107.01(12) 7_665 . ?
O1 Zn1 O1 107.01(12) 7_665 10_656 ?
O1 Zn1 O1 107.01(12) . 10_656 ?
O1 Zn1 O2 111.83(11) 7_665 . ?
O1 Zn1 O2 111.83(11) . . ?
O1 Zn1 O2 111.83(11) 10_656 . ?
C1 O1 Zn1 132.0(5) . . ?
Zn1 O2 Zn1 109.5 2_665 4_566 ?
Zn1 O2 Zn1 109.5 2_665 . ?
Zn1 O2 Zn1 109.5 4_566 . ?
Zn1 O2 Zn1 109.5 2_665 3_656 ?
Zn1 O2 Zn1 109.5 4_566 3_656 ?
Zn1 O2 Zn1 109.5 . 3_656 ?
O1 C1 O1 122.8(9) 3_656 . ?
O1 C1 C2 118.6(4) 3_656 . ?
O1 C1 C2 118.6(4) . . ?
C3 C2 C3 124.2(6) . 3_656 ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C1 117.9(3) 3_656 . ?
C2 C3 C4 116.1(6) . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 C6 118.5(7) . . ?
C3 C4 C6 119.1(6) . . ?
C4 C5 C4 118.9(8) . 3_656 ?
C4 C5 C5 120.5(4) . 2_655 ?
C4 C5 C5 120.5(4) 3_656 2_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        45.14
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.014

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.007 -0.004 -0.003 4115.7 1210.5
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 924837'