# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_final
_database_code_depnum_ccdc_archive 'CCDC 1516728'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
; 
 [?5:Cs(diglyme)?6-K:?3-K(diglyme)(corannulene trianion)]

;

_chemical_name_common            ?
#_chemical_name_systematic         ?
_chemical_formula_moiety         'C32 H38 Cs K2 O6'
_chemical_formula_sum            'C32 H38 Cs K2 O6'
_chemical_formula_weight         729.73
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8938(9)
_cell_length_b                   13.3712(12)
_cell_length_c                   15.5210(14)
_cell_angle_alpha                64.4920(10)
_cell_angle_beta                 78.4840(10)
_cell_angle_gamma                71.7550(10)
_cell_volume                     1755.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0307 after correction.
The Ratio of minimum to maximum transmission is 0.6570.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15218
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7039
_reflns_number_total             7805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    ?
_refine_diff_density_max         1.644
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+5.7556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4A-C27A \\sim O4-C27 \\sim O6A-C32A \\sim O6-C32 \\sim O3-C26 \\sim O1-C21
 with sigma of 0.02
 O3-C25 \\sim O1-C22 \\sim O6-C31 \\sim O6A-C31A \\sim O4-C28 \\sim O4A-C28A
 with sigma of 0.02
 O2-C23 \\sim O2-C24 \\sim O5-C29 \\sim O5A-C29A \\sim O5A-C30A \\sim O5-C30
 with sigma of 0.02
 C23-C22 \\sim C25-C24 \\sim C31A-C30A \\sim C31-C30 \\sim C29A-C28A \\sim
C29-C28
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cs1) = Uanis(Cs1A)
Uanis(C31) = Uanis(C31A)
Uanis(C29) = Uanis(C29A)
Uanis(C28) = Uanis(C28A)
Uanis(C32) = Uanis(C32A)
Uanis(O5A) = Uanis(O5)
Uanis(O4) = Uanis(O4A)
Uanis(C29) = Uanis(C29A) = Uanis(C30A) = Uanis(C30)
4. Rigid body (RIGU) restrains
 C27, O4, C28, C29, O5, C30, C31, O6, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cs1A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(Cs1)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14)
6.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C27A(H27D,H27E,H27F), C32A(H32D,
 H32E,H32F), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cs1 Cs 0.00675(15) 1.09260(13) 0.29410(10) 0.0366(2) Uani 0.623(3) 1 d . . P A
1
O4 O -0.2460(15) 1.2275(12) 0.3819(9) 0.051(2) Uani 0.623(3) 1 d D U P A 1
O5 O 0.0046(6) 1.1347(7) 0.4999(4) 0.0517(17) Uani 0.623(3) 1 d D U P A 1
O6 O 0.255(2) 1.0913(19) 0.3903(15) 0.034(3) Uani 0.623(3) 1 d D U P A 1
C27 C -0.3711(13) 1.2831(9) 0.3315(9) 0.048(3) Uani 0.623(3) 1 d D U P A 1
H27A H -0.3828 1.3662 0.3036 0.072 Uiso 0.623(3) 1 calc GR . P A 1
H27B H -0.4541 1.2650 0.3757 0.072 Uiso 0.623(3) 1 calc GR . P A 1
H27C H -0.3630 1.2566 0.2804 0.072 Uiso 0.623(3) 1 calc GR . P A 1
C28 C -0.2534(11) 1.2469(8) 0.4646(7) 0.044(2) Uani 0.623(3) 1 d D U P A 1
H28A H -0.3467 1.2391 0.5007 0.053 Uiso 0.623(3) 1 calc R . P A 1
H28B H -0.2490 1.3267 0.4456 0.053 Uiso 0.623(3) 1 calc R . P A 1
C29 C -0.1419(8) 1.1704(8) 0.5267(5) 0.0499(13) Uani 0.623(3) 1 d D U P A 1
H29A H -0.1455 1.2043 0.5730 0.060 Uiso 0.623(3) 1 calc R . P A 1
H29B H -0.1730 1.0989 0.5640 0.060 Uiso 0.623(3) 1 calc R . P A 1
C30 C 0.1210(8) 1.1734(8) 0.5021(5) 0.0499(13) Uani 0.623(3) 1 d D U P A 1
H30A H 0.1218 1.1723 0.5662 0.060 Uiso 0.623(3) 1 calc R . P A 1
H30B H 0.1131 1.2528 0.4541 0.060 Uiso 0.623(3) 1 calc R . P A 1
C31 C 0.2547(13) 1.0947(11) 0.4801(12) 0.042(3) Uani 0.623(3) 1 d D U P A 1
H31A H 0.3380 1.1208 0.4800 0.051 Uiso 0.623(3) 1 calc R . P A 1
H31B H 0.2640 1.0165 0.5307 0.051 Uiso 0.623(3) 1 calc R . P A 1
C32 C 0.3961(19) 1.0670(14) 0.3473(17) 0.045(4) Uani 0.623(3) 1 d D U P A 1
H32A H 0.4517 0.9928 0.3897 0.068 Uiso 0.623(3) 1 calc GR . P A 1
H32B H 0.4415 1.1271 0.3368 0.068 Uiso 0.623(3) 1 calc GR . P A 1
H32C H 0.3920 1.0642 0.2858 0.068 Uiso 0.623(3) 1 calc GR . P A 1
Cs1A Cs 0.0344(2) 1.1113(2) 0.27587(15) 0.0366(2) Uani 0.377(3) 1 d . . P A 2
O4A O -0.238(3) 1.253(2) 0.3848(15) 0.051(2) Uani 0.377(3) 1 d D . P A 2
O5A O -0.0033(12) 1.1798(12) 0.4675(7) 0.0517(17) Uani 0.377(3) 1 d D . P A 2
O6A O 0.269(3) 1.112(3) 0.382(2) 0.030(4) Uani 0.377(3) 1 d D . P A 2
C27A C -0.3466(19) 1.2354(13) 0.3490(13) 0.041(4) Uani 0.377(3) 1 d D . P A 2
H27D H -0.3303 1.2609 0.2793 0.062 Uiso 0.377(3) 1 calc GR . P A 2
H27E H -0.4399 1.2796 0.3653 0.062 Uiso 0.377(3) 1 calc GR . P A 2
H27F H -0.3444 1.1537 0.3777 0.062 Uiso 0.377(3) 1 calc GR . P A 2
C28A C -0.239(2) 1.2038(15) 0.4854(12) 0.044(2) Uani 0.377(3) 1 d D . P A 2
H28C H -0.2257 1.1199 0.5101 0.053 Uiso 0.377(3) 1 calc R . P A 2
H28D H -0.3310 1.2372 0.5139 0.053 Uiso 0.377(3) 1 calc R . P A 2
C29A C -0.1198(13) 1.2291(13) 0.5106(9) 0.0499(13) Uani 0.377(3) 1 d D . P A 2
H29C H -0.1317 1.3128 0.4860 0.060 Uiso 0.377(3) 1 calc R . P A 2
H29D H -0.1140 1.1955 0.5808 0.060 Uiso 0.377(3) 1 calc R . P A 2
C30A C 0.1110(13) 1.1075(12) 0.5223(8) 0.0499(13) Uani 0.377(3) 1 d D . P A 2
H30C H 0.1098 1.0268 0.5419 0.060 Uiso 0.377(3) 1 calc R . P A 2
H30D H 0.1010 1.1218 0.5810 0.060 Uiso 0.377(3) 1 calc R . P A 2
C31A C 0.247(2) 1.125(2) 0.469(2) 0.042(3) Uani 0.377(3) 1 d D . P A 2
H31C H 0.2520 1.2036 0.4557 0.051 Uiso 0.377(3) 1 calc R . P A 2
H31D H 0.3261 1.0703 0.5095 0.051 Uiso 0.377(3) 1 calc R . P A 2
C32A C 0.396(3) 1.035(3) 0.362(3) 0.045(4) Uani 0.377(3) 1 d D . P A 2
H32D H 0.4050 0.9583 0.4128 0.068 Uiso 0.377(3) 1 calc GR . P A 2
H32E H 0.4791 1.0623 0.3597 0.068 Uiso 0.377(3) 1 calc GR . P A 2
H32F H 0.3929 1.0330 0.3004 0.068 Uiso 0.377(3) 1 calc GR . P A 2
K1 K -0.34327(7) 1.06504(5) 0.02002(4) 0.01855(13) Uani 1 1 d . . . . .
K2 K 0.08374(7) 0.70462(6) 0.11781(5) 0.02411(15) Uani 1 1 d . . . . .
O1 O -0.1465(3) 0.6211(2) 0.22593(19) 0.0312(5) Uani 1 1 d D . . . .
O2 O 0.1134(3) 0.4769(2) 0.19233(18) 0.0301(5) Uani 1 1 d D . . . .
O3 O 0.3588(3) 0.5523(2) 0.16846(19) 0.0324(5) Uani 1 1 d D . . . .
C1 C -0.2595(3) 1.0032(3) 0.2191(2) 0.0250(6) Uani 1 1 d . . . . .
H1 H -0.3288 0.9641 0.2590 0.030 Uiso 1 1 calc R . . . .
C2 C -0.3013(3) 1.1273(3) 0.1732(2) 0.0271(7) Uani 1 1 d . . . . .
H2 H -0.3975 1.1663 0.1835 0.032 Uiso 1 1 calc R . . A .
C3 C -0.2046(3) 1.1934(3) 0.1133(2) 0.0236(6) Uani 1 1 d . . . . .
C4 C -0.2048(4) 1.3114(3) 0.0852(2) 0.0263(7) Uani 1 1 d . . . . .
H4 H -0.2939 1.3657 0.0849 0.032 Uiso 1 1 calc R . . A .
C5 C -0.0783(4) 1.3503(3) 0.0580(2) 0.0260(7) Uani 1 1 d . . . . .
H5 H -0.0866 1.4287 0.0428 0.031 Uiso 1 1 calc R . . A .
C6 C 0.0615(3) 1.2767(3) 0.0523(2) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.1997(4) 1.2834(3) 0.0585(2) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.2128 1.3563 0.0451 0.031 Uiso 1 1 calc R . . A .
C8 C 0.3198(3) 1.1857(3) 0.0841(2) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.4100 1.1968 0.0843 0.030 Uiso 1 1 calc R . . A .
C9 C 0.3094(3) 1.0711(3) 0.1096(2) 0.0229(6) Uani 1 1 d . . . . .
C10 C 0.3968(3) 0.9599(3) 0.1622(2) 0.0256(7) Uani 1 1 d . . . . .
H10 H 0.4939 0.9523 0.1675 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3424(3) 0.8589(3) 0.2077(2) 0.0247(6) Uani 1 1 d . . . . .
H11 H 0.4046 0.7880 0.2434 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2007(3) 0.8610(3) 0.2013(2) 0.0222(6) Uani 1 1 d . . . . .
C13 C 0.1100(4) 0.7869(3) 0.2603(2) 0.0257(7) Uani 1 1 d . . . . .
H13 H 0.1536 0.7100 0.2995 0.031 Uiso 1 1 calc R . . . .
C14 C -0.0405(4) 0.8228(3) 0.2626(2) 0.0253(6) Uani 1 1 d . . . . .
H14 H -0.0931 0.7686 0.3029 0.030 Uiso 1 1 calc R . . . .
C15 C -0.1185(3) 0.9379(3) 0.2067(2) 0.0230(6) Uani 1 1 d . . . . .
C16 C -0.0274(3) 1.0041(3) 0.1383(2) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.1220(3) 0.9688(3) 0.1373(2) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.1746(3) 1.0679(3) 0.0933(2) 0.0212(6) Uani 1 1 d . . . . .
C19 C 0.0570(3) 1.1650(3) 0.0656(2) 0.0221(6) Uani 1 1 d . . . . .
C20 C -0.0681(3) 1.1253(3) 0.0940(2) 0.0213(6) Uani 1 1 d . . . . .
C21 C -0.2713(4) 0.7103(4) 0.1897(3) 0.0368(8) Uani 1 1 d D . . . .
H21A H -0.2704 0.7316 0.1208 0.055 Uiso 1 1 calc GR . . . .
H21B H -0.2727 0.7772 0.2011 0.055 Uiso 1 1 calc GR . . . .
H21C H -0.3565 0.6832 0.2224 0.055 Uiso 1 1 calc GR . . . .
C22 C -0.1396(4) 0.5227(3) 0.2102(3) 0.0358(8) Uani 1 1 d D . . . .
H22A H -0.1409 0.5432 0.1410 0.043 Uiso 1 1 calc R . . . .
H22B H -0.2230 0.4920 0.2441 0.043 Uiso 1 1 calc R . . . .
C23 C -0.0040(4) 0.4339(3) 0.2469(3) 0.0379(9) Uani 1 1 d D . . . .
H23A H -0.0002 0.4166 0.3153 0.045 Uiso 1 1 calc R . . . .
H23B H -0.0007 0.3622 0.2412 0.045 Uiso 1 1 calc R . . . .
C24 C 0.2483(4) 0.3991(3) 0.2213(3) 0.0320(7) Uani 1 1 d D . . . .
H24A H 0.2556 0.3254 0.2178 0.038 Uiso 1 1 calc R . . . .
H24B H 0.2595 0.3841 0.2881 0.038 Uiso 1 1 calc R . . . .
C25 C 0.3619(4) 0.4526(3) 0.1554(3) 0.0321(8) Uani 1 1 d D . . . .
H25A H 0.4565 0.3973 0.1692 0.039 Uiso 1 1 calc R . . . .
H25B H 0.3454 0.4736 0.0882 0.039 Uiso 1 1 calc R . . . .
C26 C 0.4637(4) 0.6089(4) 0.1071(3) 0.0399(9) Uani 1 1 d D . . . .
H26A H 0.5586 0.5556 0.1183 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.4600 0.6749 0.1207 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.4445 0.6353 0.0402 0.060 Uiso 1 1 calc GR . . . .


_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.
;







# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.041 0.500 0.500 264 50 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          (replace
# Solvent Accessible Volume =     266.7
# Electrons Found in S.A.V. =      50.2
# Note: Atoms in Void as Cxxx and Qxxx all others
