# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_IITKGP-5
_database_code_depnum_ccdc_archive 'CCDC 1566596'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 N2 O6 S Zn'
_chemical_formula_weight         488.78

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.1721(8)
_cell_length_b                   11.5764(11)
_cell_length_c                   12.8822(12)
_cell_angle_alpha                79.504(6)
_cell_angle_beta                 72.656(6)
_cell_angle_gamma                69.425(6)
_cell_volume                     1217.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    3203
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.67

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17447
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.469
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5992
_reflns_number_gt                3103
_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5992
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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 0.06219(6) 0.10930(5) 0.97180(4) 0.0331(2) Uani 1 1 d . . . . .
S1 S -0.64170(15) 0.32555(13) 1.58498(10) 0.0404(3) Uani 1 1 d . . . . .
O5 O -0.7746(4) 0.2783(4) 1.6208(3) 0.0508(10) Uani 1 1 d . . . . .
O6 O -0.6715(4) 0.4558(3) 1.5627(3) 0.0556(10) Uani 1 1 d . . . . .
O3 O -0.1000(4) 0.1444(4) 1.1197(3) 0.0508(10) Uani 1 1 d . . . . .
O4 O 0.2019(4) 0.0113(4) 0.8393(3) 0.0540(10) Uani 1 1 d . . . . .
C11 C -0.3039(6) 0.1457(5) 1.2816(4) 0.0348(11) Uani 1 1 d . . . . .
C5 C 0.5254(5) -0.2699(5) 1.3177(4) 0.0333(11) Uani 1 1 d . . . . .
C18 C 0.2730(6) 0.3894(5) 0.9662(4) 0.0364(12) Uani 1 1 d . . . . .
O1 O 0.2221(4) -0.0040(4) 1.0552(3) 0.0544(10) Uani 1 1 d . . . . .
O2 O -0.1224(4) 0.1610(4) 0.8993(3) 0.0538(10) Uani 1 1 d . . . . .
N1 N 0.1206(4) 0.2682(4) 0.9421(3) 0.0315(9) Uani 1 1 d . . . . .
C2 C 0.3301(5) -0.1677(5) 1.1766(4) 0.0373(12) Uani 1 1 d . . . . .
C6 C 0.5415(6) -0.1677(5) 1.2490(4) 0.0389(12) Uani 1 1 d . . . . .
H6 H 0.6186 -0.1331 1.2498 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4438(6) -0.1161(5) 1.1786(4) 0.0408(12) Uani 1 1 d . . . . .
H7 H 0.4543 -0.0463 1.1323 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3962(6) 0.4012(5) 1.0152(4) 0.0438(13) Uani 1 1 d . . . . .
N2 N 0.4442(6) 0.4950(4) 0.9767(4) 0.0587(14) Uani 1 1 d . . . . .
C8 C -0.5088(5) 0.2557(5) 1.4661(4) 0.0349(11) Uani 1 1 d . . . . .
C1 C 0.2169(6) -0.1066(5) 1.1052(4) 0.0391(12) Uani 1 1 d . . . . .
C9 C -0.5298(7) 0.1575(6) 1.4350(5) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.6138 0.1279 1.4757 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0944(6) 0.4669(5) 0.8479(4) 0.0481(14) Uani 1 1 d . . . . .
H16 H 0.0473 0.5284 0.7995 0.058 Uiso 1 1 calc R U . . .
C12 C -0.2869(7) 0.2454(5) 1.3131(4) 0.0536(15) Uani 1 1 d . . . . .
H12 H -0.2052 0.2768 1.2711 0.064 Uiso 1 1 calc R U . . .
C13 C -0.3880(7) 0.3006(5) 1.4058(5) 0.0575(16) Uani 1 1 d . . . . .
H13 H -0.3737 0.3678 1.4268 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2037(6) 0.4838(5) 0.8947(4) 0.0486(14) Uani 1 1 d . . . . .
H17 H 0.2297 0.5569 0.8785 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0575(6) 0.3597(5) 0.8737(4) 0.0392(12) Uani 1 1 d . . . . .
H15 H -0.0156 0.3498 0.8420 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2243(5) 0.2839(5) 0.9878(4) 0.0363(12) Uani 1 1 d . . . . .
H19 H 0.2668 0.2209 1.0370 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4179(6) -0.3269(5) 1.3131(4) 0.0436(13) Uani 1 1 d . . . . .
H4 H 0.4103 -0.3987 1.3574 0.052 Uiso 1 1 calc R U . . .
C10 C -0.4276(7) 0.1032(6) 1.3444(5) 0.071(2) Uani 1 1 d . . . . .
H10 H -0.4416 0.0353 1.3244 0.085 Uiso 1 1 calc R U . . .
C3 C 0.3243(6) -0.2755(5) 1.2424(4) 0.0490(14) Uani 1 1 d . . . . .
H3 H 0.2532 -0.3142 1.2379 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4555(8) 0.3064(6) 1.0997(6) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.4015 0.2453 1.1152 0.126 Uiso 1 1 calc R U . . .
H21B H 0.5693 0.2673 1.0737 0.126 Uiso 1 1 calc R U . . .
H21C H 0.4342 0.3449 1.1650 0.126 Uiso 1 1 calc R U . . .
C14 C -0.1933(6) 0.0889(5) 1.1785(4) 0.0391(12) Uani 1 1 d . . . . .


_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 2.024(4) . ?
Zn1 O2 2.031(3) . ?
Zn1 N1 2.033(4) . ?
Zn1 O3 2.044(3) . ?
Zn1 O4 2.055(3) . ?
Zn1 Zn1 3.0165(11) 2_557 ?
S1 O6 1.425(4) . ?
S1 O5 1.428(3) . ?
S1 C8 1.769(5) . ?
S1 C5 1.774(5) 2_558 ?
O3 C14 1.241(5) . ?
O4 C14 1.256(6) 2_557 ?
C11 C12 1.363(7) . ?
C11 C10 1.372(6) . ?
C11 C14 1.506(6) . ?
C5 C6 1.367(7) . ?
C5 C4 1.385(6) . ?
C5 S1 1.774(5) 2_558 ?
C18 C17 1.393(7) . ?
C18 C19 1.397(6) . ?
C18 C20 1.503(6) . ?
O1 C1 1.253(6) . ?
O2 C1 1.256(5) 2_557 ?
N1 C15 1.328(6) . ?
N1 C19 1.334(5) . ?
C2 C7 1.380(6) . ?
C2 C3 1.384(7) . ?
C2 C1 1.497(7) . ?
C6 C7 1.376(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C20 N2 1.276(6) . ?
C20 C21 1.477(7) . ?
N2 N2 1.377(8) 2_667 ?
C8 C13 1.359(6) . ?
C8 C9 1.363(7) . ?
C1 O2 1.256(5) 2_557 ?
C9 C10 1.355(7) . ?
C9 H9 0.9300 . ?
C16 C15 1.358(7) . ?
C16 C17 1.396(7) . ?
C16 H16 0.9300 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C4 C3 1.353(7) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 O4 1.256(6) 2_557 ?

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 157.27(15) . . ?
O1 Zn1 N1 102.39(16) . . ?
O2 Zn1 N1 100.35(16) . . ?
O1 Zn1 O3 87.11(15) . . ?
O2 Zn1 O3 89.74(15) . . ?
N1 Zn1 O3 98.03(14) . . ?
O1 Zn1 O4 87.13(16) . . ?
O2 Zn1 O4 87.23(16) . . ?
N1 Zn1 O4 104.48(14) . . ?
O3 Zn1 O4 157.47(15) . . ?
O1 Zn1 Zn1 81.22(11) . 2_557 ?
O2 Zn1 Zn1 76.15(11) . 2_557 ?
N1 Zn1 Zn1 173.55(11) . 2_557 ?
O3 Zn1 Zn1 76.69(10) . 2_557 ?
O4 Zn1 Zn1 80.91(10) . 2_557 ?
O6 S1 O5 119.3(2) . . ?
O6 S1 C8 107.2(2) . . ?
O5 S1 C8 109.2(2) . . ?
O6 S1 C5 108.7(2) . 2_558 ?
O5 S1 C5 108.1(2) . 2_558 ?
C8 S1 C5 103.2(2) . 2_558 ?
C14 O3 Zn1 131.5(3) . . ?
C14 O4 Zn1 124.9(3) 2_557 . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C14 120.1(4) . . ?
C10 C11 C14 122.2(5) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 S1 118.5(4) . 2_558 ?
C4 C5 S1 120.7(4) . 2_558 ?
C17 C18 C19 116.7(4) . . ?
C17 C18 C20 120.9(4) . . ?
C19 C18 C20 122.4(5) . . ?
C1 O1 Zn1 125.4(3) . . ?
C1 O2 Zn1 132.1(4) 2_557 . ?
C15 N1 C19 117.8(4) . . ?
C15 N1 Zn1 120.2(3) . . ?
C19 N1 Zn1 122.0(3) . . ?
C7 C2 C3 118.0(5) . . ?
C7 C2 C1 120.0(5) . . ?
C3 C2 C1 121.9(4) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N2 C20 C21 124.9(5) . . ?
N2 C20 C18 115.1(5) . . ?
C21 C20 C18 120.0(4) . . ?
C20 N2 N2 114.3(6) . 2_667 ?
C13 C8 C9 120.4(5) . . ?
C13 C8 S1 120.2(4) . . ?
C9 C8 S1 119.4(4) . . ?
O1 C1 O2 124.7(5) . 2_557 ?
O1 C1 C2 117.5(4) . . ?
O2 C1 C2 117.8(5) 2_557 . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.1(5) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N1 C15 C16 123.3(5) . . ?
N1 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
N1 C19 C18 123.9(5) . . ?
N1 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C14 O4 125.8(5) . 2_557 ?
O3 C14 C11 117.1(5) . . ?
O4 C14 C11 117.1(4) 2_557 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 C7 3.8(7) . . . . ?
S1 C5 C6 C7 -174.7(4) 2_558 . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C3 C2 C7 C6 -3.5(8) . . . . ?
C1 C2 C7 C6 176.1(4) . . . . ?
C17 C18 C20 N2 -7.9(8) . . . . ?
C19 C18 C20 N2 170.9(5) . . . . ?
C17 C18 C20 C21 173.5(5) . . . . ?
C19 C18 C20 C21 -7.7(8) . . . . ?
C21 C20 N2 N2 -2.1(10) . . . 2_667 ?
C18 C20 N2 N2 179.4(6) . . . 2_667 ?
O6 S1 C8 C13 38.1(5) . . . . ?
O5 S1 C8 C13 168.6(4) . . . . ?
C5 S1 C8 C13 -76.6(5) 2_558 . . . ?
O6 S1 C8 C9 -141.2(5) . . . . ?
O5 S1 C8 C9 -10.7(6) . . . . ?
C5 S1 C8 C9 104.1(5) 2_558 . . . ?
Zn1 O1 C1 O2 8.6(8) . . . 2_557 ?
Zn1 O1 C1 C2 -170.5(3) . . . . ?
C7 C2 C1 O1 -5.3(7) . . . . ?
C3 C2 C1 O1 174.3(5) . . . . ?
C7 C2 C1 O2 175.6(4) . . . 2_557 ?
C3 C2 C1 O2 -4.9(8) . . . 2_557 ?
C13 C8 C9 C10 1.2(10) . . . . ?
S1 C8 C9 C10 -179.5(5) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C14 C11 C12 C13 178.8(5) . . . . ?
C9 C8 C13 C12 -0.2(9) . . . . ?
S1 C8 C13 C12 -179.5(5) . . . . ?
C11 C12 C13 C8 -1.0(9) . . . . ?
C19 C18 C17 C16 -1.3(7) . . . . ?
C20 C18 C17 C16 177.6(5) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C19 N1 C15 C16 0.5(7) . . . . ?
Zn1 N1 C15 C16 -178.2(4) . . . . ?
C17 C16 C15 N1 -0.1(8) . . . . ?
C15 N1 C19 C18 -1.5(7) . . . . ?
Zn1 N1 C19 C18 177.2(4) . . . . ?
C17 C18 C19 N1 1.9(7) . . . . ?
C20 C18 C19 N1 -177.0(4) . . . . ?
C6 C5 C4 C3 -3.0(8) . . . . ?
S1 C5 C4 C3 175.5(4) 2_558 . . . ?
C8 C9 C10 C11 -1.1(11) . . . . ?
C12 C11 C10 C9 -0.1(10) . . . . ?
C14 C11 C10 C9 -177.7(6) . . . . ?
C5 C4 C3 C2 -1.2(8) . . . . ?
C7 C2 C3 C4 4.4(8) . . . . ?
C1 C2 C3 C4 -175.2(5) . . . . ?
Zn1 O3 C14 O4 4.3(8) . . . 2_557 ?
Zn1 O3 C14 C11 -176.9(3) . . . . ?
C12 C11 C14 O3 -7.3(7) . . . . ?
C10 C11 C14 O3 170.3(5) . . . . ?
C12 C11 C14 O4 171.6(5) . . . 2_557 ?
C10 C11 C14 O4 -10.8(8) . . . 2_557 ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.095

# 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 0.000 -0.046 0.500 339.0 -1.9
_platon_squeeze_details          
; ?
;


