# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SNU-170
_database_code_depnum_ccdc_archive 'CCDC 1440326'
loop_
_audit_author_name
_audit_author_address
'T. K. Prasad'
;InStem, Bangalore
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H84 N12 O52 Zn16'
_chemical_formula_weight         3571.91

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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   30.197(10)
_cell_length_b                   30.197(10)
_cell_length_c                   30.197(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27535(27)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    55774
_cell_measurement_theta_min      1.150
_cell_measurement_theta_max      23.113

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.431
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 1.00 degrees, 3.0 sec, detector distance 100.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2907
_diffrn_reflns_av_unetI/netI     0.0036
_diffrn_reflns_av_R_equivalents  0.0067
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         23.113
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.717
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.717
_reflns_number_total             933
_reflns_number_gt                636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'ADSC Q210 ADX program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         933
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.3318
_refine_ls_wR_factor_gt          0.3146
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_restrained_S_all      1.344
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.21314(2) 0.21314(2) 0.21314(2) 0.1908(11) Uani 1 6 d S T P . .
O1 O 0.22302(16) 0.22302(16) 0.1511(2) 0.262(3) Uani 1 2 d S T P . .
O2 O 0.2500 0.2500 0.2500 0.152(2) Uani 1 24 d S T P . .
C2 C 0.2500 0.2500 0.0810 0.320(7) Uiso 1 4 d S . P . .
C1 C 0.2500 0.2500 0.1326 0.248(4) Uiso 1 4 d S . P . .
C3 C 0.2224 0.2224 0.0573 0.292(9) Uiso 0.5 2 d S . P . .
C5 C 0.2500 0.2500 0.0000 0.56(3) Uiso 1 8 d S . P . .
C4 C 0.2246 0.2434 0.0000 0.302(9) Uiso 0.5 2 d S . P . .


_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
Zn O1 1.919(7) 110 ?
Zn O1 1.919(7) 9 ?
Zn O1 1.919(7) . ?
Zn O2 1.9279(12) . ?
Zn Zn 3.148(2) 26 ?
Zn Zn 3.148(2) 52 ?
Zn Zn 3.148(2) 75 ?
O1 C1 1.281(8) . ?
O2 Zn 1.9278(12) 52 ?
O2 Zn 1.9278(12) 26 ?
O2 Zn 1.9278(12) 75 ?
C2 C3 1.3789(5) . ?
C2 C3 1.3790(5) 75 ?
C2 C1 1.5582(5) . ?
C1 O1 1.281(8) 75 ?
C3 C4 1.8441(6) . ?
C3 C4 1.8441(6) 6 ?
C5 C4 0.7924(3) 174 ?
C5 C4 0.7924(3) 6 ?
C5 C4 0.7924(3) 169 ?
C5 C4 0.7925(3) . ?
C4 C4 0.8028(3) 6 ?
C4 C4 1.3665(5) 174 ?
C4 C4 1.5849(5) 169 ?
C4 C3 1.8442(6) 99 ?

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 Zn O1 106.2(2) 110 9 ?
O1 Zn O1 106.2(2) 110 . ?
O1 Zn O1 106.2(2) 9 . ?
O1 Zn O2 112.6(2) 110 . ?
O1 Zn O2 112.6(2) 9 . ?
O1 Zn O2 112.6(2) . . ?
O1 Zn Zn 77.3(2) 110 26 ?
O1 Zn Zn 125.44(16) 9 26 ?
O1 Zn Zn 125.44(16) . 26 ?
O2 Zn Zn 35.3 . 26 ?
O1 Zn Zn 125.44(16) 110 52 ?
O1 Zn Zn 77.3(2) 9 52 ?
O1 Zn Zn 125.44(16) . 52 ?
O2 Zn Zn 35.3 . 52 ?
Zn Zn Zn 60.0 26 52 ?
O1 Zn Zn 125.44(16) 110 75 ?
O1 Zn Zn 125.44(16) 9 75 ?
O1 Zn Zn 77.3(2) . 75 ?
O2 Zn Zn 35.3 . 75 ?
Zn Zn Zn 60.0 26 75 ?
Zn Zn Zn 60.0 52 75 ?
C1 O1 Zn 128.6(4) . . ?
Zn O2 Zn 109.5 52 26 ?
Zn O2 Zn 109.471(1) 52 75 ?
Zn O2 Zn 109.5 26 75 ?
Zn O2 Zn 109.5 52 . ?
Zn O2 Zn 109.5 26 . ?
Zn O2 Zn 109.5 75 . ?
C3 C2 C3 117.478(1) . 75 ?
C3 C2 C1 121.3 . . ?
C3 C2 C1 121.258(1) 75 . ?
O1 C1 O1 128.2(5) . 75 ?
O1 C1 C2 115.9(3) . . ?
O1 C1 C2 115.9(3) 75 . ?
C2 C3 C4 104.9 . . ?
C2 C3 C4 104.9 . 6 ?
C4 C3 C4 25.1 . 6 ?
C4 C5 C4 180.0 174 6 ?
C4 C5 C4 60.9 174 169 ?
C4 C5 C4 119.1 6 169 ?
C4 C5 C4 119.1 174 . ?
C4 C5 C4 60.9 6 . ?
C4 C5 C4 180.0 169 . ?
C5 C4 C4 59.6 . 6 ?
C5 C4 C4 30.4 . 174 ?
C4 C4 C4 90.0 6 174 ?
C5 C4 C4 0.0 . 169 ?
C4 C4 C4 59.6 6 169 ?
C4 C4 C4 30.4 174 169 ?
C5 C4 C3 97.0 . . ?
C4 C4 C3 77.4 6 . ?
C4 C4 C3 105.6 174 . ?
C4 C4 C3 97.0 169 . ?
C5 C4 C3 97.0 . 99 ?
C4 C4 C3 77.4 6 99 ?
C4 C4 C3 105.6 174 99 ?
C4 C4 C3 97.0 169 99 ?
C3 C4 C3 139.5 . 99 ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045

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 -0.004 -0.010 -0.005 22822 7166 ' '

_platon_squeeze_details          ?

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SNU-171
_database_code_depnum_ccdc_archive 'CCDC 1440327'
loop_
_audit_author_name
_audit_author_address
'T. K. Prasad'
;InStem, Bangalore
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_SNU-171             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.855 Why?  
RESPONSE: The diffractometer was single axis (synchrotron), and the
crystal was weakly diffracting. Thus, low completeness was obtained.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H192 O104 S24 Zn32'
_chemical_formula_weight         7889.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'

_cell_length_a                   29.970(10)
_cell_length_b                   29.970(10)
_cell_length_c                   29.970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26919(27)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    71208
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      25.217

_exptl_crystal_description       cubic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_F_000             7904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.69998
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 1.00 degrees, 1.0 sec, detector distance 80.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1787
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_full        24.834
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             1046
_reflns_number_gt                538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'ADSC Q210 ADX program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1046
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1334
_refine_ls_wR_factor_ref         0.4010
_refine_ls_wR_factor_gt          0.3691
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.429
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08797(3) 0.58797(3) 0.08797(3) 0.1551(15) Uani 1 6 d S T P . .
Zn2 Zn 0.08837(3) 0.16163(3) 0.08837(3) 0.1694(14) Uani 1 6 d S T P . .
O1 O 0.1250 0.6250 0.1250 0.127(4) Uani 1 24 d S T P . .
O2 O 0.0998(3) 0.5258(3) 0.0998(3) 0.230(4) Uani 1 2 d S T P . .
O3 O 0.1250 0.1250 0.1250 0.131(4) Uani 1 24 d S T P . .
O4 O 0.0994(3) 0.2235(5) 0.0994(3) 0.287(6) Uani 1 2 d S T P . .
C1 C 0.1250 0.5072 0.1250 0.178(4) Uiso 1 4 d S . P . .
C2 C 0.1250 0.4597 0.1250 0.215(7) Uiso 1 4 d S . P . .
C3 C 0.0982 0.4289 0.0982 0.46(3) Uiso 0.5 2 d S . P . .
C4 C 0.1008 0.3838 0.1008 0.48(8) Uiso 0.25 2 d S . P . .
C5 C 0.1052 0.3740 0.1052 0.143(7) Uiso 0.25 2 d S . P . .
C6 C 0.0918 0.3333 0.0918 0.52(3) Uiso 0.5 2 d S . P . .
C7 C 0.1160 0.2959 0.1160 0.253(12) Uiso 0.5 2 d S . P . .
C8 C 0.1250 0.2401 0.1250 0.248(9) Uiso 1 4 d S . P . .


_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 1.9220(15) . ?
Zn1 O2 1.930(11) . ?
Zn1 O2 1.930(11) 176_455 ?
Zn1 O2 1.930(11) 41_554 ?
Zn1 Zn1 3.139(2) 51_464 ?
Zn1 Zn1 3.139(2) 52_454 ?
Zn1 Zn1 3.139(2) 2_565 ?
Zn2 O3 1.9017(16) . ?
Zn2 O4 1.913(15) 44_544 ?
Zn2 O4 1.913(15) 126_655 ?
Zn2 O4 1.913(15) . ?
Zn2 Zn2 3.106(3) 52_454 ?
Zn2 Zn2 3.106(3) 51_454 ?
Zn2 Zn2 3.106(3) 2 ?
O1 Zn1 1.9220(15) 51_464 ?
O1 Zn1 1.9220(15) 52_454 ?
O1 Zn1 1.9220(15) 2_565 ?
O2 C1 1.205(11) . ?
O3 Zn2 1.9018(16) 52_454 ?
O3 Zn2 1.9018(16) 51_454 ?
O3 Zn2 1.9018(15) 2 ?
O4 C8 1.195(16) . ?
C1 O2 1.204(12) 52_454 ?
C1 C2 1.4236(5) . ?
C2 C3 1.4630(5) 52_454 ?
C2 C3 1.4636(5) . ?
C3 C4 1.3562(5) . ?
C3 C5 1.6721(6) . ?
C4 C6 1.5607(5) . ?
C4 C5 1.8874(6) 52_454 ?
C5 C6 1.3455(4) . ?
C5 C5 1.6777(6) 52_454 ?
C5 C4 1.8877(6) 52_454 ?
C6 C7 1.5192(5) . ?
C7 C7 0.7630(3) 52_454 ?
C7 C8 1.7154(6) . ?
C8 O4 1.194(16) 52_454 ?
C8 C7 1.7152(6) 52_454 ?

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 O2 110.2(3) . . ?
O1 Zn1 O2 110.2(3) . 176_455 ?
O2 Zn1 O2 108.7(3) . 176_455 ?
O1 Zn1 O2 110.2(3) . 41_554 ?
O2 Zn1 O2 108.7(3) . 41_554 ?
O2 Zn1 O2 108.7(3) 176_455 41_554 ?
O1 Zn1 Zn1 35.3 . 51_464 ?
O2 Zn1 Zn1 123.6(2) . 51_464 ?
O2 Zn1 Zn1 123.6(2) 176_455 51_464 ?
O2 Zn1 Zn1 74.9(3) 41_554 51_464 ?
O1 Zn1 Zn1 35.3 . 52_454 ?
O2 Zn1 Zn1 74.9(3) . 52_454 ?
O2 Zn1 Zn1 123.6(2) 176_455 52_454 ?
O2 Zn1 Zn1 123.6(2) 41_554 52_454 ?
Zn1 Zn1 Zn1 60.0 51_464 52_454 ?
O1 Zn1 Zn1 35.3 . 2_565 ?
O2 Zn1 Zn1 123.6(2) . 2_565 ?
O2 Zn1 Zn1 74.9(3) 176_455 2_565 ?
O2 Zn1 Zn1 123.6(2) 41_554 2_565 ?
Zn1 Zn1 Zn1 60.0 51_464 2_565 ?
Zn1 Zn1 Zn1 60.0 52_454 2_565 ?
O3 Zn2 O4 111.2(4) . 44_544 ?
O3 Zn2 O4 111.2(4) . 126_655 ?
O4 Zn2 O4 107.7(4) 44_544 126_655 ?
O3 Zn2 O4 111.2(4) . . ?
O4 Zn2 O4 107.7(4) 44_544 . ?
O4 Zn2 O4 107.7(4) 126_655 . ?
O3 Zn2 Zn2 35.3 . 52_454 ?
O4 Zn2 Zn2 124.3(3) 44_544 52_454 ?
O4 Zn2 Zn2 124.3(3) 126_655 52_454 ?
O4 Zn2 Zn2 75.9(4) . 52_454 ?
O3 Zn2 Zn2 35.3 . 51_454 ?
O4 Zn2 Zn2 75.9(4) 44_544 51_454 ?
O4 Zn2 Zn2 124.3(3) 126_655 51_454 ?
O4 Zn2 Zn2 124.3(3) . 51_454 ?
Zn2 Zn2 Zn2 60.0 52_454 51_454 ?
O3 Zn2 Zn2 35.3 . 2 ?
O4 Zn2 Zn2 124.3(3) 44_544 2 ?
O4 Zn2 Zn2 75.9(4) 126_655 2 ?
O4 Zn2 Zn2 124.3(3) . 2 ?
Zn2 Zn2 Zn2 60.0 52_454 2 ?
Zn2 Zn2 Zn2 60.0 51_454 2 ?
Zn1 O1 Zn1 109.471(1) 51_464 52_454 ?
Zn1 O1 Zn1 109.5 51_464 2_565 ?
Zn1 O1 Zn1 109.5 52_454 2_565 ?
Zn1 O1 Zn1 109.5 51_464 . ?
Zn1 O1 Zn1 109.5 52_454 . ?
Zn1 O1 Zn1 109.5 2_565 . ?
C1 O2 Zn1 132.6(6) . . ?
Zn2 O3 Zn2 109.471(1) . 52_454 ?
Zn2 O3 Zn2 109.5 . 51_454 ?
Zn2 O3 Zn2 109.471(1) 52_454 51_454 ?
Zn2 O3 Zn2 109.5 . 2 ?
Zn2 O3 Zn2 109.5 52_454 2 ?
Zn2 O3 Zn2 109.5 51_454 2 ?
C8 O4 Zn2 128.7(7) . . ?
O2 C1 O2 124.9(8) 52_454 . ?
O2 C1 C2 117.6(4) 52_454 . ?
O2 C1 C2 117.6(4) . . ?
C1 C2 C3 129.105(1) . 52_454 ?
C1 C2 C3 129.1 . . ?
C3 C2 C3 101.803(1) 52_454 . ?
C4 C3 C2 124.4 . . ?
C4 C3 C5 5.6 . . ?
C2 C3 C5 118.9 . . ?
C3 C4 C6 161.2 . . ?
C3 C4 C5 103.6 . 52_454 ?
C6 C4 C5 95.2 . 52_454 ?
C6 C5 C3 144.8 . . ?
C6 C5 C5 115.0 . 52_454 ?
C3 C5 C5 100.2 . 52_454 ?
C6 C5 C4 123.9 . 52_454 ?
C3 C5 C4 91.3 . 52_454 ?
C5 C5 C4 9.0 52_454 52_454 ?
C5 C6 C7 112.6 . . ?
C5 C6 C4 10.8 . . ?
C7 C6 C4 123.4 . . ?
C7 C7 C6 132.5 52_454 . ?
C7 C7 C8 77.1 52_454 . ?
C6 C7 C8 150.4 . . ?
O4 C8 O4 130.9(11) 52_454 . ?
O4 C8 C7 101.7(5) 52_454 52_454 ?
O4 C8 C7 127.4(5) . 52_454 ?
O4 C8 C7 127.4(5) 52_454 . ?
O4 C8 C7 101.7(5) . . ?
C7 C8 C7 25.7 52_454 . ?

_refine_diff_density_max         1.202
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.079

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 -0.013 0.003 17554 2135 ' '
_platon_squeeze_details          ?

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SNU-174
_database_code_depnum_ccdc_archive 'CCDC 1440330'
loop_
_audit_author_name
_audit_author_address
'T. K. Prasad'
;InStem, Bangalore
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H144 O64 Zn16'
_chemical_formula_weight         4088.62

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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   30.206(10)
_cell_length_b                   30.206(10)
_cell_length_c                   30.206(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27560(27)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    55185
_cell_measurement_theta_min      1.150
_cell_measurement_theta_max      23.286

_exptl_crystal_description       cubic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 1.00 degrees, 1.0 sec, detector distance 100.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1601
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         23.286
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.730
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.730
_reflns_number_total             950
_reflns_number_gt                621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'ADSC Q210 ADX program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         950
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.2909
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.22378(17) 0.27622(17) 0.15173(19) 0.250(3) Uani 1 2 d S T P . .
C1 C 0.2500 0.2500 0.1343 0.238(5) Uiso 1 4 d S . P . .
C2 C 0.2500 0.2500 0.0769 0.280(6) Uiso 1 4 d S . P . .
C3 C 0.2214 0.2786 0.0563 0.432(13) Uiso 1 2 d S . P . .
C5 C 0.2500 0.2500 0.0000 0.359(11) Uiso 1 8 d S . P . .
C4 C 0.2172 0.2828 0.0000 0.350(13) Uiso 1 4 d S . P . .
Zn1 Zn 0.21313(2) 0.28687(2) 0.21313(2) 0.1670(10) Uani 1 6 d S T P . .
O1 O 0.2500 0.2500 0.2500 0.125(2) Uani 1 24 d S T P . .


_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
O2 C1 1.238(8) . ?
O2 Zn1 1.910(6) . ?
C1 O2 1.238(8) 75 ?
C1 C2 1.7338(6) . ?
C2 C3 1.3710(5) . ?
C2 C3 1.3712(5) 75 ?
C3 C4 1.7099(6) . ?
C5 C4 1.3999(5) 169 ?
C5 C4 1.4000(5) . ?
C4 C3 1.7098(6) 99 ?
Zn1 O2 1.909(6) 82 ?
Zn1 O2 1.909(6) 110 ?
Zn1 O1 1.9292(13) . ?
Zn1 Zn1 3.150(2) 52 ?
Zn1 Zn1 3.150(2) 26 ?
Zn1 Zn1 3.150(2) 75 ?
O1 Zn1 1.9291(13) 52 ?
O1 Zn1 1.9291(13) 26 ?
O1 Zn1 1.9291(13) 75 ?

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
C1 O2 Zn1 129.0(4) . . ?
O2 C1 O2 129.6(5) . 75 ?
O2 C1 C2 115.2(2) . . ?
O2 C1 C2 115.2(2) 75 . ?
C3 C2 C3 126.0 . 75 ?
C3 C2 C1 117.0 . . ?
C3 C2 C1 117.0 75 . ?
C2 C3 C4 123.0 . . ?
C4 C5 C4 180.0 169 . ?
C5 C4 C3 84.0 . 99 ?
C5 C4 C3 84.0 . . ?
C3 C4 C3 168.0 99 . ?
O2 Zn1 O2 107.4(2) 82 110 ?
O2 Zn1 O2 107.4(2) 82 . ?
O2 Zn1 O2 107.4(2) 110 . ?
O2 Zn1 O1 111.5(2) 82 . ?
O2 Zn1 O1 111.5(2) 110 . ?
O2 Zn1 O1 111.5(2) . . ?
O2 Zn1 Zn1 76.2(2) 82 52 ?
O2 Zn1 Zn1 124.58(16) 110 52 ?
O2 Zn1 Zn1 124.58(16) . 52 ?
O1 Zn1 Zn1 35.3 . 52 ?
O2 Zn1 Zn1 124.58(16) 82 26 ?
O2 Zn1 Zn1 76.2(2) 110 26 ?
O2 Zn1 Zn1 124.58(16) . 26 ?
O1 Zn1 Zn1 35.3 . 26 ?
Zn1 Zn1 Zn1 60.0 52 26 ?
O2 Zn1 Zn1 124.58(16) 82 75 ?
O2 Zn1 Zn1 124.58(16) 110 75 ?
O2 Zn1 Zn1 76.2(2) . 75 ?
O1 Zn1 Zn1 35.3 . 75 ?
Zn1 Zn1 Zn1 60.0 52 75 ?
Zn1 Zn1 Zn1 60.0 26 75 ?
Zn1 O1 Zn1 109.5 52 26 ?
Zn1 O1 Zn1 109.471(1) 52 75 ?
Zn1 O1 Zn1 109.5 26 75 ?
Zn1 O1 Zn1 109.5 52 . ?
Zn1 O1 Zn1 109.5 26 . ?
Zn1 O1 Zn1 109.5 75 . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046

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 -0.004 -0.012 -0.005 22822 6837 ' '
_platon_squeeze_details          ?

_shelxl_version_number           2013-4




_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SNU-172
_database_code_depnum_ccdc_archive 'CCDC 1440328'
loop_
_audit_author_name
_audit_author_address
'T. K. Prasad'
;InStem, Bangalore
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_SHFSU01_SNU-172             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE:The Crystal quality was not good and due 
severe disorder of ligands refinement was not converged.

;
_vrf_PLAT080_SNU-172             
;
PROBLEM: Maximum Shift/Error ............................       0.29 Why ? 
RESPONSE: The Crystal quality was not good and due 
severe disorder of ligands refinement was not converged.

;
_vrf_PLAT242_SNU-172             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check 
RESPONSE: Part of disordered molecule.
;
_vrf_PLAT701_SNU-172             
;
PROBLEM: Bond    Calc 1.20860(10), Rep 1.20953(13), Dev..       9.30 Sigma 
RESPONSE: The refinement is not converged due to bad crystal quality
 and weak diffraction data.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H192 O104 Zn32'
_chemical_formula_weight         7120.00

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'

_cell_length_a                   30.089(3)
_cell_length_b                   30.089(3)
_cell_length_c                   30.089(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27241(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    66258
_cell_measurement_theta_min      2.211
_cell_measurement_theta_max      26.301

_exptl_crystal_description       cubic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_F_000             7136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.69999
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 1.00 degrees, 2.0 sec, detector distance 80.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2315
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0069
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         26.301
_diffrn_reflns_theta_full        24.834
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1355
_reflns_number_gt                431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'ADSC Q210 ADX program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1355
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1156
_refine_ls_wR_factor_ref         0.4267
_refine_ls_wR_factor_gt          0.3886
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.286
_refine_ls_shift/su_mean         0.039

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16209(3) 0.16209(3) 0.66209(3) 0.1945(15) Uani 1 6 d S T P . .
Zn2 Zn 0.16192(3) 0.16192(3) 1.08808(3) 0.1876(15) Uani 1 6 d S T P . .
O1 O 0.1250 0.1250 0.6250 0.140(4) Uani 1 24 d S T P . .
O2 O 0.1517(3) 0.1517(3) 0.7203(4) 0.313(5) Uani 1 2 d S T P . .
O3 O 0.1250 0.1250 1.1250 0.129(4) Uani 1 24 d S T P . .
O4 O 0.1508(3) 0.1508(3) 1.0292(4) 0.277(5) Uani 1 2 d S T P . .
C1 C 0.1250 0.1250 0.7401 0.268(9) Uiso 1 4 d S . P . .
C2 C 0.1250 0.1250 0.7979 0.297(12) Uiso 1 4 d S . P . .
C3 C 0.1517 0.1517 0.8116 0.538(17) Uiso 1 2 d S . P . .
C4 C 0.1525 0.1525 0.8619 0.75(4) Uiso 1 2 d S . P . .
C5 C 0.1250 0.1250 0.8776 1.7(6) Uiso 1 4 d S . P . .
C6 C 0.1482 0.1482 0.9292 0.422(13) Uiso 1 2 d S . P . .
C7 C 0.1250 0.1250 0.9639 0.301(11) Uiso 1 4 d S . P . .
C8 C 0.1250 0.1250 1.0130 0.214(6) Uiso 1 4 d S . P . .


_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 O2 1.805(14) 158_455 ?
Zn1 O2 1.805(14) 33_545 ?
Zn1 O2 1.805(14) . ?
Zn1 O1 1.9332(18) . ?
Zn2 O4 1.834(12) 111_757 ?
Zn2 O4 1.834(12) 11_566 ?
Zn2 O4 1.834(12) . ?
Zn2 O3 1.9239(17) . ?
Zn2 Zn2 3.142(3) 51_454 ?
Zn2 Zn2 3.142(3) 52_456 ?
Zn2 Zn2 3.142(3) 2_557 ?
O1 Zn1 1.9330(18) 52_455 ?
O1 Zn1 1.9330(18) 2_556 ?
O1 Zn1 1.9330(18) 51_454 ?
O2 C1 1.284(15) . ?
O3 Zn2 1.9241(17) 51_454 ?
O3 Zn2 1.9241(17) 52_456 ?
O3 Zn2 1.9241(17) 2_557 ?
O4 C8 1.201(12) . ?
C1 O2 1.284(15) 51_454 ?
C1 C2 1.73915(18) . ?
C2 C3 1.20870(12) . ?
C2 C3 1.20953(13) 51_454 ?
C3 C4 1.51413(12) . ?
C4 C5 1.26142(13) . ?
C4 C6 2.0328(2) . ?
C5 C4 1.26208(13) 51_454 ?
C5 C6 1.83967(18) . ?
C5 C6 1.84011(18) 51_454 ?
C6 C7 1.43777(14) . ?
C6 C6 1.97485(19) 51_454 ?
C7 C6 1.43839(13) 51_454 ?
C7 C8 1.47599(15) . ?
C8 O4 1.202(12) 51_454 ?

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
O2 Zn1 O2 107.8(4) 158_455 33_545 ?
O2 Zn1 O2 107.8(4) 158_455 . ?
O2 Zn1 O2 107.8(4) 33_545 . ?
O2 Zn1 O1 111.1(4) 158_455 . ?
O2 Zn1 O1 111.1(4) 33_545 . ?
O2 Zn1 O1 111.1(4) . . ?
O4 Zn2 O4 108.6(3) 111_757 11_566 ?
O4 Zn2 O4 108.6(3) 111_757 . ?
O4 Zn2 O4 108.6(3) 11_566 . ?
O4 Zn2 O3 110.3(3) 111_757 . ?
O4 Zn2 O3 110.3(3) 11_566 . ?
O4 Zn2 O3 110.3(3) . . ?
O4 Zn2 Zn2 123.7(3) 111_757 51_454 ?
O4 Zn2 Zn2 123.7(3) 11_566 51_454 ?
O4 Zn2 Zn2 75.1(3) . 51_454 ?
O3 Zn2 Zn2 35.3 . 51_454 ?
O4 Zn2 Zn2 123.7(3) 111_757 52_456 ?
O4 Zn2 Zn2 75.1(3) 11_566 52_456 ?
O4 Zn2 Zn2 123.7(3) . 52_456 ?
O3 Zn2 Zn2 35.266(1) . 52_456 ?
Zn2 Zn2 Zn2 60.002(1) 51_454 52_456 ?
O4 Zn2 Zn2 75.1(3) 111_757 2_557 ?
O4 Zn2 Zn2 123.7(3) 11_566 2_557 ?
O4 Zn2 Zn2 123.7(3) . 2_557 ?
O3 Zn2 Zn2 35.3 . 2_557 ?
Zn2 Zn2 Zn2 60.003(1) 51_454 2_557 ?
Zn2 Zn2 Zn2 60.003(1) 52_456 2_557 ?
Zn1 O1 Zn1 109.471(1) 52_455 2_556 ?
Zn1 O1 Zn1 109.5 52_455 51_454 ?
Zn1 O1 Zn1 109.5 2_556 51_454 ?
Zn1 O1 Zn1 109.471(1) 52_455 . ?
Zn1 O1 Zn1 109.5 2_556 . ?
Zn1 O1 Zn1 109.471(1) 51_454 . ?
C1 O2 Zn1 131.8(8) . . ?
Zn2 O3 Zn2 109.472(1) . 51_454 ?
Zn2 O3 Zn2 109.472(1) . 52_456 ?
Zn2 O3 Zn2 109.5 51_454 52_456 ?
Zn2 O3 Zn2 109.470(1) . 2_557 ?
Zn2 O3 Zn2 109.5 51_454 2_557 ?
Zn2 O3 Zn2 109.5 52_456 2_557 ?
C8 O4 Zn2 128.9(7) . . ?
O2 C1 O2 124.6(10) . 51_454 ?
O2 C1 C2 117.7(5) . . ?
O2 C1 C2 117.7(5) 51_454 . ?
C3 C2 C3 140.116(2) . 51_454 ?
C3 C2 C1 109.959(1) . . ?
C3 C2 C1 109.925(1) 51_454 . ?
C2 C3 C4 111.217(1) . . ?
C5 C4 C3 110.7 . . ?
C5 C4 C6 62.864(1) . . ?
C3 C4 C6 173.6 . . ?
C4 C5 C4 136.058(1) . 51_454 ?
C4 C5 C6 79.5 . . ?
C4 C5 C6 144.409(1) 51_454 . ?
C4 C5 C6 144.4 . 51_454 ?
C4 C5 C6 79.5 51_454 51_454 ?
C6 C5 C6 64.9 . 51_454 ?
C7 C6 C5 104.2 . . ?
C7 C6 C6 46.6 . 51_454 ?
C5 C6 C6 57.6 . 51_454 ?
C7 C6 C4 141.8 . . ?
C5 C6 C4 37.6 . . ?
C6 C6 C4 95.2 51_454 . ?
C6 C7 C6 86.7 . 51_454 ?
C6 C7 C8 136.6 . . ?
C6 C7 C8 136.6 51_454 . ?
O4 C8 O4 132.1(9) . 51_454 ?
O4 C8 C7 113.9(5) . . ?
O4 C8 C7 113.9(5) 51_454 . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.080

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 0.011 -0.018 0.005 18093 1266 ' '
_platon_squeeze_details          ?


_shelxl_version_number           2013-4

_chemical_compound_source        'Solvothermal synthesis'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SNU-173
_database_code_depnum_ccdc_archive 'CCDC 1440329'
loop_
_audit_author_name
_audit_author_address
'T. K. Prasad'
;InStem, Bangalore
India
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT701_SNU-173             
;
PROBLEM: Bond    Calc   0.7488(2), Rep   0.7481(3), Dev..       3.50 Sigma 
RESPONSE: The refinement is not converged due to bad crystal quality
 and weak diffraction data.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C288 H240 O104 Zn32'
_chemical_formula_weight         7456.63

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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_H-M_alt        'F d -3'
_space_group_name_Hall           '-F 2uv 2vw 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   30.222(10)
_cell_length_b                   30.222(10)
_cell_length_c                   30.222(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27604(27)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    53745
_cell_measurement_theta_min      1.149
_cell_measurement_theta_max      22.922

_exptl_crystal_description       cubic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_F_000             7520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.066
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 1.00 degrees, 1.0 sec, detector distance 100.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2795
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0072
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.149
_diffrn_reflns_theta_max         22.922
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.702
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.702
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.702
_reflns_number_total             1473
_reflns_number_gt                846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'ADSC Q210 ADX program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1473
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.1054
_refine_ls_wR_factor_ref         0.3864
_refine_ls_wR_factor_gt          0.3617
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_restrained_S_all      1.435
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58820(2) 0.58820(2) 0.08820(2) 0.1709(14) Uani 1 3 d S T P . .
Zn2 Zn 0.66170(3) 0.66170(3) -0.33830(3) 0.1806(13) Uani 1 3 d S T P . .
O1 O 0.6250 0.6250 0.1250 0.138(3) Uani 1 12 d S T P . .
O2 O 0.5990(2) 0.5991(2) 0.0264(2) 0.228(3) Uani 1 1 d . . . . .
O3 O 0.6250 0.6250 -0.3750 0.139(3) Uani 1 12 d S T P . .
O4 O 0.6498(2) 0.6501(2) -0.2775(2) 0.250(3) Uani 1 1 d . . . . .
C1 C 0.6250 0.6250 0.0115 0.192(4) Uiso 1 2 d S . P . .
C2 C 0.6250 0.6250 -0.0496 0.277(8) Uiso 1 2 d S . P . .
C3 C 0.5877 0.5923 -0.0659 0.451(17) Uiso 1 1 d . . . . .
C4 C 0.5976 0.6031 -0.1283 0.325(8) Uiso 1 1 d . . . . .
C5 C 0.5909 0.5925 -0.1819 0.464(17) Uiso 1 1 d . . . . .
C6 C 0.6250 0.6250 -0.2003 0.317(11) Uiso 1 2 d S . P . .
C7 C 0.6250 0.6250 -0.2615 0.211(5) Uiso 1 2 d S . P . .
C8 C 0.6305 0.6139 -0.1192 0.47(5) Uiso 0.25 1 d . . P . .


_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 O2 1.925(7) . ?
Zn1 O2 1.925(7) 33_554 ?
Zn1 O2 1.925(7) 17_554 ?
Zn1 O1 1.9263(14) . ?
Zn1 Zn1 3.146(2) 3_565 ?
Zn1 Zn1 3.146(2) 4_655 ?
Zn1 Zn1 3.146(2) 2_665 ?
Zn2 O4 1.904(7) 5_564 ?
Zn2 O4 1.904(7) 9_654 ?
Zn2 O4 1.904(7) . ?
Zn2 O3 1.9209(15) . ?
Zn2 Zn2 3.137(2) 2_665 ?
Zn2 Zn2 3.137(2) 4_654 ?
Zn2 Zn2 3.137(2) 3_564 ?
O1 Zn1 1.9262(14) 4_655 ?
O1 Zn1 1.9262(14) 3_565 ?
O1 Zn1 1.9262(14) 2_665 ?
O2 C1 1.197(8) . ?
O3 Zn2 1.9210(15) 4_654 ?
O3 Zn2 1.9210(15) 3_564 ?
O3 Zn2 1.9210(15) 2_665 ?
O4 C7 1.170(9) . ?
C1 O2 1.196(8) 2_665 ?
C1 C2 1.8467(6) . ?
C2 C3 1.5777(5) 2_665 ?
C2 C3 1.5785(5) . ?
C3 C4 1.9367(6) . ?
C4 C8 1.0821(4) . ?
C4 C8 1.2276(4) 2_665 ?
C4 C5 1.6634(6) . ?
C5 C6 1.5289(5) . ?
C6 C5 1.5282(5) 2_665 ?
C6 C7 1.8496(6) . ?
C7 O4 1.171(9) 2_665 ?
C8 C8 0.7481(3) 2_665 ?
C8 C4 1.2277(4) 2_665 ?

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
O2 Zn1 O2 107.6(2) . 33_554 ?
O2 Zn1 O2 107.6(2) . 17_554 ?
O2 Zn1 O2 107.6(2) 33_554 17_554 ?
O2 Zn1 O1 111.3(2) . . ?
O2 Zn1 O1 111.3(2) 33_554 . ?
O2 Zn1 O1 111.3(2) 17_554 . ?
O2 Zn1 Zn1 124.4(2) . 3_565 ?
O2 Zn1 Zn1 76.0(2) 33_554 3_565 ?
O2 Zn1 Zn1 124.5(2) 17_554 3_565 ?
O1 Zn1 Zn1 35.3 . 3_565 ?
O2 Zn1 Zn1 124.5(2) . 4_655 ?
O2 Zn1 Zn1 124.4(2) 33_554 4_655 ?
O2 Zn1 Zn1 76.0(2) 17_554 4_655 ?
O1 Zn1 Zn1 35.3 . 4_655 ?
Zn1 Zn1 Zn1 60.0 3_565 4_655 ?
O2 Zn1 Zn1 76.1(2) . 2_665 ?
O2 Zn1 Zn1 124.5(2) 33_554 2_665 ?
O2 Zn1 Zn1 124.4(2) 17_554 2_665 ?
O1 Zn1 Zn1 35.3 . 2_665 ?
Zn1 Zn1 Zn1 60.0 3_565 2_665 ?
Zn1 Zn1 Zn1 60.0 4_655 2_665 ?
O4 Zn2 O4 109.0(2) 5_564 9_654 ?
O4 Zn2 O4 109.0(2) 5_564 . ?
O4 Zn2 O4 109.0(2) 9_654 . ?
O4 Zn2 O3 110.0(2) 5_564 . ?
O4 Zn2 O3 110.0(2) 9_654 . ?
O4 Zn2 O3 110.0(2) . . ?
O4 Zn2 Zn2 123.5(2) 5_564 2_665 ?
O4 Zn2 Zn2 123.3(2) 9_654 2_665 ?
O4 Zn2 Zn2 74.7(2) . 2_665 ?
O3 Zn2 Zn2 35.3 . 2_665 ?
O4 Zn2 Zn2 74.7(2) 5_564 4_654 ?
O4 Zn2 Zn2 123.5(2) 9_654 4_654 ?
O4 Zn2 Zn2 123.3(2) . 4_654 ?
O3 Zn2 Zn2 35.3 . 4_654 ?
Zn2 Zn2 Zn2 60.0 2_665 4_654 ?
O4 Zn2 Zn2 123.3(2) 5_564 3_564 ?
O4 Zn2 Zn2 74.7(2) 9_654 3_564 ?
O4 Zn2 Zn2 123.5(2) . 3_564 ?
O3 Zn2 Zn2 35.3 . 3_564 ?
Zn2 Zn2 Zn2 60.0 2_665 3_564 ?
Zn2 Zn2 Zn2 60.0 4_654 3_564 ?
Zn1 O1 Zn1 109.5 4_655 3_565 ?
Zn1 O1 Zn1 109.5 4_655 2_665 ?
Zn1 O1 Zn1 109.5 3_565 2_665 ?
Zn1 O1 Zn1 109.5 4_655 . ?
Zn1 O1 Zn1 109.5 3_565 . ?
Zn1 O1 Zn1 109.5 2_665 . ?
C1 O2 Zn1 126.0(4) . . ?
Zn2 O3 Zn2 109.5 . 4_654 ?
Zn2 O3 Zn2 109.5 . 3_564 ?
Zn2 O3 Zn2 109.5 4_654 3_564 ?
Zn2 O3 Zn2 109.5 . 2_665 ?
Zn2 O3 Zn2 109.5 4_654 2_665 ?
Zn2 O3 Zn2 109.471(1) 3_564 2_665 ?
C7 O4 Zn2 129.8(5) . . ?
O2 C1 O2 135.9(5) 2_665 . ?
O2 C1 C2 112.1(3) 2_665 . ?
O2 C1 C2 112.1(3) . . ?
C3 C2 C3 143.6 2_665 . ?
C3 C2 C1 108.2 2_665 . ?
C3 C2 C1 108.2 . . ?
C2 C3 C4 95.1 . . ?
C8 C4 C8 37.1 . 2_665 ?
C8 C4 C5 114.7 . . ?
C8 C4 C5 116.115(1) 2_665 . ?
C8 C4 C3 86.9 . . ?
C8 C4 C3 90.123(1) 2_665 . ?
C5 C4 C3 153.711(1) . . ?
C6 C5 C4 98.535(1) . . ?
C5 C6 C5 137.3 2_665 . ?
C5 C6 C7 111.3 2_665 . ?
C5 C6 C7 111.3 . . ?
O4 C7 O4 131.1(6) . 2_665 ?
O4 C7 C6 114.5(3) . . ?
O4 C7 C6 114.5(3) 2_665 . ?
C8 C8 C4 82.065(1) 2_665 . ?
C8 C8 C4 60.802(2) 2_665 2_665 ?
C4 C8 C4 133.113(1) . 2_665 ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.064

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 -0.017 0.003 17854 1185 ' '
_platon_squeeze_details          ?

_shelxl_version_number           2013-4

_chemical_compound_source        'Solvothermal synthesis'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
