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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H51 Cr N12 O105 P2 W24'
_chemical_formula_sum            'C72 H51 Cr N12 O105 P2 W24'
_chemical_formula_weight         7290.59

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   19.4966(8)
_cell_length_b                   19.4966(8)
_cell_length_c                   58.604(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19292.1(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      4.4780
_cell_measurement_theta_max      75.2500

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9711
_exptl_absorpt_coefficient_mu    10.797
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.16273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10356
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         23.26
_reflns_number_total             6075
_reflns_number_gt                4035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1246P)²+2503.2920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6075
_refine_ls_number_parameters     327
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2871
_refine_ls_wR_factor_gt          0.2451
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.45074(7) 0.75820(7) 0.486774(18) 0.0679(4) Uani 1 1 d U . .
W2 W 0.35837(11) 0.78050(11) 0.38763(2) 0.1131(6) Uani 1 1 d U . .
W3 W 0.47737(8) 0.87096(7) 0.437892(19) 0.0808(4) Uani 1 1 d U . .
W4 W 0.53909(8) 0.73083(8) 0.438269(19) 0.0834(5) Uani 1 1 d U . .
Cr1 Cr 0.6667 1.3333 0.3333 0.052(2) Uani 1 6 d SU . .
P1 P 0.3333 0.6667 0.43760(10) 0.0167(13) Uani 1 3 d SU . .
O1 O 0.4992(10) 0.7951(9) 0.5115(3) 0.065(4) Uani 1 1 d U . .
O2 O 0.3522(10) 0.7524(10) 0.4905(4) 0.083(5) Uani 1 1 d U . .
O3 O 0.3727(17) 0.8428(18) 0.3654(3) 0.134(10) Uani 1 1 d U . .
O4 O 0.5463(14) 0.8306(15) 0.4333(3) 0.104(7) Uani 1 1 d U . .
O5 O 0.4824(14) 0.8492(13) 0.4692(3) 0.092(6) Uani 1 1 d U . .
O6 O 0.3802(13) 0.8662(13) 0.4432(3) 0.093(6) Uani 1 1 d U . .
O7 O 0.5269(13) 0.7474(14) 0.4694(3) 0.092(6) Uani 1 1 d U . .
O8 O 0.4411(13) 0.8421(15) 0.4071(3) 0.108(8) Uani 1 1 d U . .
O9 O 0.6342(13) 0.7547(15) 0.4372(4) 0.106(7) Uani 1 1 d U . .
O10 O 0.2947(12) 0.7980(15) 0.4070(3) 0.105(7) Uani 1 1 d U . .
O11 O 0.5401(14) 0.9700(14) 0.4362(4) 0.109(7) Uani 1 1 d U . .
O12 O 0.6480(14) 1.1587(10) 0.4500(3) 0.090(6) Uani 1 1 d U . .
O13 O 0.4134(15) 0.7297(13) 0.4448(3) 0.103(7) Uani 1 1 d U . .
O14 O 0.3333 0.6667 0.4109(6) 0.124(15) Uani 1 3 d SU . .
O15 O 0.3866(14) 1.0528(13) 0.4489(3) 0.103(7) Uani 1 1 d U . .
O16 O 0.4190(19) 0.7319(19) 0.3772(5) 0.146(10) Uani 1 1 d U . .
N1 N 0.5161(15) 1.1018(12) 0.4502(3) 0.075(6) Uani 1 1 d U . .
N2 N 0.5389(13) 1.2279(13) 0.3892(3) 0.067(6) Uani 1 1 d U . .
C1 C 0.5233(17) 1.1466(17) 0.4287(3) 0.075(8) Uani 1 1 d U . .
C2 C 0.5207(19) 1.1115(16) 0.4079(4) 0.088(9) Uani 1 1 d U . .
H2 H 0.5130 1.0595 0.4069 0.105 Uiso 1 1 calc R . .
C3 C 0.587(2) 1.1146(17) 0.4593(4) 0.080(8) Uani 1 1 d U . .
C4 C 0.5300(18) 1.1575(19) 0.3886(4) 0.084(8) Uani 1 1 d U . .
H4 H 0.5297 1.1356 0.3741 0.101 Uiso 1 1 calc R . .
C5 C 0.5356(18) 1.2257(18) 0.4292(4) 0.079(8) Uani 1 1 d U . .
H5 H 0.5400 1.2529 0.4431 0.095 Uiso 1 1 calc R . .
C6 C 0.5403(17) 1.2582(15) 0.4090(4) 0.071(7) Uani 1 1 d U . .
H6 H 0.5453 1.3092 0.4090 0.085 Uiso 1 1 calc R . .
C7 C 0.4360(18) 1.0124(15) 0.4793(4) 0.075(8) Uani 1 1 d U . .
C8 C 0.6441(18) 1.0829(13) 0.4919(4) 0.080(8) Uani 1 1 d U . .
H8 H 0.6947 1.1189 0.4858 0.096 Uiso 1 1 calc R . .
C9 C 0.441(2) 1.0576(16) 0.4584(4) 0.081(9) Uani 1 1 d U . .
C10 C 0.577(2) 1.0724(16) 0.4810(4) 0.087(9) Uani 1 1 d U . .
C11 C 0.5028(18) 1.0216(14) 0.4899(4) 0.076(8) Uani 1 1 d U . .
C12 C 0.3611(19) 0.9588(16) 0.4880(4) 0.085(9) Uani 1 1 d U . .
H12 H 0.3146 0.9507 0.4805 0.102 Uiso 1 1 calc R . .
O1W O 0.6822(9) 1.2605(9) 0.3528(2) 0.057(4) Uani 1 1 d U . .
H1W1 H 0.7157 1.2895 0.3658 0.086 Uiso 1 1 calc R . .
H1W2 H 0.7079 1.2369 0.3439 0.086 Uiso 1 1 calc R . .
H1W3 H 0.6307 1.2185 0.3583 0.086 Uiso 0.50 1 calc PR . .
O2W O 0.692(3) 1.141(2) 0.3362(6) 0.191(16) Uani 1 1 d U . .
O3W O 1.0000 1.0000 0.5000 0.15(3) Uani 1 6 d SU . .


_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
W1 O1 1.680(16) . ?
W1 O5 1.870(18) . ?
W1 O2 1.878(19) . ?
W1 O2 1.879(18) 3_565 ?
W1 O7 1.896(18) . ?
W2 O3 1.71(2) . ?
W2 O10 1.84(2) . ?
W2 O8 1.84(2) . ?
W2 O16 1.89(3) 2_665 ?
W2 O16 1.95(3) . ?
W2 O14 2.437(19) . ?
W3 O11 1.69(2) . ?
W3 O6 1.87(2) . ?
W3 O4 1.89(2) . ?
W3 O5 1.896(16) . ?
W3 O8 1.92(2) . ?
W3 O13 2.42(2) . ?
W4 O9 1.67(2) . ?
W4 O7 1.890(17) . ?
W4 O6 1.90(2) 3_565 ?
W4 O4 1.90(2) . ?
W4 O10 1.932(19) 3_565 ?
W4 O13 2.47(3) . ?
Cr1 O1W 1.958(14) . ?
Cr1 O1W 1.958(15) 2_775 ?
Cr1 O1W 1.958(14) 3_575 ?
Cr1 O1W 1.958(14) 16_675 ?
Cr1 O1W 1.958(14) 17_455 ?
Cr1 O1W 1.958(14) 18_655 ?
P1 O13 1.49(2) 2_665 ?
P1 O13 1.49(3) . ?
P1 O13 1.49(2) 3_565 ?
P1 O14 1.56(3) . ?
O2 W1 1.879(18) 2_665 ?
O6 W4 1.90(2) 2_665 ?
O10 W4 1.932(19) 2_665 ?
O12 C3 1.19(3) . ?
O14 W2 2.437(19) 2_665 ?
O14 W2 2.437(19) 3_565 ?
O15 C9 1.16(4) . ?
O16 W2 1.89(3) 3_565 ?
N1 C9 1.36(4) . ?
N1 C3 1.38(4) . ?
N1 C1 1.50(3) . ?
N2 C4 1.30(3) . ?
N2 C6 1.30(3) . ?
C1 C2 1.39(3) . ?
C1 C5 1.44(4) . ?
C2 C4 1.40(4) . ?
C3 C10 1.48(3) . ?
C5 C6 1.33(3) . ?
C7 C11 1.37(4) . ?
C7 C12 1.40(4) . ?
C7 C9 1.48(3) . ?
C8 C10 1.37(4) . ?
C8 C12 1.40(3) 10_676 ?
C10 C11 1.39(4) . ?
C11 C11 1.43(5) 10_676 ?
C12 C8 1.40(3) 10_676 ?

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 W1 O5 102.7(8) . . ?
O1 W1 O2 105.4(9) . . ?
O5 W1 O2 87.9(9) . . ?
O1 W1 O2 104.6(8) . 3_565 ?
O5 W1 O2 152.3(9) . 3_565 ?
O2 W1 O2 89.0(11) . 3_565 ?
O1 W1 O7 101.9(9) . . ?
O5 W1 O7 84.5(9) . . ?
O2 W1 O7 152.7(9) . . ?
O2 W1 O7 85.8(9) 3_565 . ?
O3 W2 O10 103.1(12) . . ?
O3 W2 O8 103.3(12) . . ?
O10 W2 O8 87.1(9) . . ?
O3 W2 O16 100.3(13) . 2_665 ?
O10 W2 O16 89.5(12) . 2_665 ?
O8 W2 O16 156.3(11) . 2_665 ?
O3 W2 O16 100.5(13) . . ?
O10 W2 O16 156.4(12) . . ?
O8 W2 O16 88.0(12) . . ?
O16 W2 O16 85.9(19) 2_665 . ?
O3 W2 O14 164.2(12) . . ?
O10 W2 O14 88.7(9) . . ?
O8 W2 O14 87.6(9) . . ?
O16 W2 O14 68.8(10) 2_665 . ?
O16 W2 O14 68.1(11) . . ?
O11 W3 O6 101.6(11) . . ?
O11 W3 O4 102.0(12) . . ?
O6 W3 O4 156.3(11) . . ?
O11 W3 O5 102.8(10) . . ?
O6 W3 O5 89.6(8) . . ?
O4 W3 O5 85.2(8) . . ?
O11 W3 O8 103.4(10) . . ?
O6 W3 O8 85.8(8) . . ?
O4 W3 O8 88.7(10) . . ?
O5 W3 O8 153.8(10) . . ?
O11 W3 O13 166.6(11) . . ?
O6 W3 O13 89.0(9) . . ?
O4 W3 O13 67.6(10) . . ?
O5 W3 O13 68.8(8) . . ?
O8 W3 O13 85.3(9) . . ?
O9 W4 O7 102.0(10) . . ?
O9 W4 O6 102.7(11) . 3_565 ?
O7 W4 O6 90.3(9) . 3_565 ?
O9 W4 O4 101.8(11) . . ?
O7 W4 O4 85.6(9) . . ?
O6 W4 O4 155.4(10) 3_565 . ?
O9 W4 O10 104.0(11) . 3_565 ?
O7 W4 O10 154.0(10) . 3_565 ?
O6 W4 O10 86.0(8) 3_565 3_565 ?
O4 W4 O10 87.2(9) . 3_565 ?
O9 W4 O13 165.0(10) . . ?
O7 W4 O13 69.0(8) . . ?
O6 W4 O13 89.6(9) 3_565 . ?
O4 W4 O13 66.3(9) . . ?
O10 W4 O13 85.2(9) 3_565 . ?
O1W Cr1 O1W 89.6(6) . 2_775 ?
O1W Cr1 O1W 89.6(6) . 3_575 ?
O1W Cr1 O1W 89.6(6) 2_775 3_575 ?
O1W Cr1 O1W 179.995(7) . 16_675 ?
O1W Cr1 O1W 90.4(6) 2_775 16_675 ?
O1W Cr1 O1W 90.4(6) 3_575 16_675 ?
O1W Cr1 O1W 90.4(6) . 17_455 ?
O1W Cr1 O1W 179.996(4) 2_775 17_455 ?
O1W Cr1 O1W 90.4(6) 3_575 17_455 ?
O1W Cr1 O1W 89.6(6) 16_675 17_455 ?
O1W Cr1 O1W 90.4(6) . 18_655 ?
O1W Cr1 O1W 90.4(6) 2_775 18_655 ?
O1W Cr1 O1W 180.0(12) 3_575 18_655 ?
O1W Cr1 O1W 89.6(6) 16_675 18_655 ?
O1W Cr1 O1W 89.6(6) 17_455 18_655 ?
O13 P1 O13 112.3(7) 2_665 . ?
O13 P1 O13 112.3(7) 2_665 3_565 ?
O13 P1 O13 112.3(7) . 3_565 ?
O13 P1 O14 106.5(8) 2_665 . ?
O13 P1 O14 106.5(8) . . ?
O13 P1 O14 106.5(8) 3_565 . ?
W1 O2 W1 147.5(11) . 2_665 ?
W3 O4 W4 134.5(13) . . ?
W1 O5 W3 135.7(12) . . ?
W3 O6 W4 145.9(12) . 2_665 ?
W4 O7 W1 135.2(11) . . ?
W2 O8 W3 147.8(11) . . ?
W2 O10 W4 146.9(11) . 2_665 ?
P1 O13 W3 128.6(13) . . ?
P1 O13 W4 126.2(12) . . ?
W3 O13 W4 91.1(8) . . ?
P1 O14 W2 124.0(7) . . ?
P1 O14 W2 124.0(7) . 2_665 ?
W2 O14 W2 91.8(9) . 2_665 ?
P1 O14 W2 124.0(7) . 3_565 ?
W2 O14 W2 91.8(9) . 3_565 ?
W2 O14 W2 91.8(9) 2_665 3_565 ?
W2 O16 W2 131.3(17) 3_565 . ?
C9 N1 C3 130(2) . . ?
C9 N1 C1 115(2) . . ?
C3 N1 C1 115(2) . . ?
C4 N2 C6 117.8(19) . . ?
C2 C1 C5 119(2) . . ?
C2 C1 N1 119(3) . . ?
C5 C1 N1 122(2) . . ?
C1 C2 C4 116(3) . . ?
O12 C3 N1 120(2) . . ?
O12 C3 C10 127(3) . . ?
N1 C3 C10 113(3) . . ?
N2 C4 C2 124(2) . . ?
C6 C5 C1 115(2) . . ?
N2 C6 C5 127(3) . . ?
C11 C7 C12 120(2) . . ?
C11 C7 C9 121(3) . . ?
C12 C7 C9 119(3) . . ?
C10 C8 C12 121(3) . 10_676 ?
O15 C9 N1 122(3) . . ?
O15 C9 C7 124(3) . . ?
N1 C9 C7 114(3) . . ?
C8 C10 C11 120(2) . . ?
C8 C10 C3 118(3) . . ?
C11 C10 C3 121(3) . . ?
C7 C11 C10 121(2) . . ?
C7 C11 C11 121(3) . 10_676 ?
C10 C11 C11 119(4) . 10_676 ?
C7 C12 C8 119(3) . 10_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N2 0.98 1.67 2.62(2) 161.2 2_775
O1W H1W2 O2W 0.98 1.80 2.62(3) 139.6 .
C6 H6 O12 0.95 2.74 3.25(3) 114.1 3_575
C5 H5 O1 0.95 2.80 3.53(3) 134.0 10_676
C2 H2 O11 0.95 2.68 3.40(4) 132.5 .

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.012
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.341
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 -0.027 0.436 -0.001 10570 4639 ' '
2 0.000 0.000 0.130 8 4 ' '
3 0.000 0.000 0.870 8 3 ' '
4 0.333 0.667 0.536 7 3 ' '
5 0.333 0.667 0.797 7 4 ' '
6 0.667 0.333 0.203 7 3 ' '
7 0.667 0.333 0.464 7 3 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 999638'
