# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1550044'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H16 B Cd N8 O6'
_chemical_formula_sum            'C21 H16 B Cd N8 O6'
_chemical_formula_weight         599.64
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5284(2)
_cell_length_b                   19.4191(6)
_cell_length_c                   15.7472(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.757(2)
_cell_angle_gamma                90
_cell_volume                     2594.80(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5520
_cell_measurement_theta_min      3.5970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.191
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10264
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.408
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             5318
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.785
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+0.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.09631(3) 0.29931(2) 0.16453(2) 0.02798(12) Uani 1 1 d . . . . .
N3 N -0.0803(4) 0.2917(2) 0.0447(2) 0.0367(8) Uani 1 1 d . . . . .
N0AA N 0.7101(4) 0.19301(18) 0.4515(2) 0.0319(7) Uani 1 1 d . . . . .
N5 N 0.4586(4) 0.23091(19) 0.3677(2) 0.0321(7) Uani 1 1 d . . . . .
N4 N 0.2772(4) 0.2856(2) 0.2816(2) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.2771(4) 0.3489(2) 0.0838(2) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.4597(6) 0.2998(2) 0.3922(3) 0.0419(11) Uani 1 1 d . . . . .
H8 H 0.5242 0.3198 0.4366 0.050 Uiso 1 1 calc R . . . .
O6 O -0.0773(4) 0.34808(18) 0.2556(2) 0.0473(8) Uani 1 1 d . . . . .
O4 O 0.0062(5) 0.1735(2) 0.1949(2) 0.0539(9) Uani 1 1 d . . . . .
O5 O 0.0818(5) 0.4275(2) 0.2157(2) 0.0568(9) Uani 1 1 d . . . . .
C12 C 0.3454(5) 0.2263(2) 0.3010(3) 0.0357(9) Uani 1 1 d . . . . .
H12 H 0.3189 0.1854 0.2722 0.043 Uiso 1 1 calc R . . . .
O3 O 0.1907(4) 0.19122(16) 0.1102(2) 0.0435(7) Uani 1 1 d . . . . .
O2 O -0.3188(5) 0.4956(2) 0.5824(2) 0.0562(9) Uani 1 1 d . . . . .
C15 C -0.0219(5) 0.4077(2) 0.2604(3) 0.0377(9) Uani 1 1 d . . . . .
O1 O -0.3082(5) 0.3904(2) 0.5267(2) 0.0590(10) Uani 1 1 d . . . . .
N17 N 0.4490(4) 0.35355(18) -0.0126(2) 0.0320(7) Uani 1 1 d . . . . .
N18 N 0.5526(4) 0.10908(19) 0.3510(2) 0.0335(7) Uani 1 1 d . . . . .
C19 C -0.1874(5) 0.5516(2) 0.4387(3) 0.0340(8) Uani 1 1 d . . . . .
H19 H -0.2237 0.5829 0.4770 0.041 Uiso 1 1 calc R . . . .
C20 C 0.0998(5) 0.1521(2) 0.1465(3) 0.0385(9) Uani 1 1 d . . . . .
C22 C 0.4647(5) 0.4127(2) 0.0354(3) 0.0430(10) Uani 1 1 d . . . . .
H22 H 0.5361 0.4482 0.0295 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4291(5) 0.0646(3) 0.3250(3) 0.0430(10) Uani 1 1 d . . . . .
H23 H 0.3337 0.0613 0.3486 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0565(4) 0.0282(2) 0.1862(3) 0.0330(8) Uani 1 1 d . . . . .
H24 H 0.0019 0.0438 0.2307 0.040 Uiso 1 1 calc R . . . .
C25 C -0.2080(5) 0.4812(2) 0.4509(2) 0.0326(8) Uani 1 1 d . . . . .
C26 C -0.1569(5) 0.4347(2) 0.3916(3) 0.0337(8) Uani 1 1 d . . . . .
H26 H -0.1744 0.3878 0.3981 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3369(5) 0.3164(2) 0.0210(3) 0.0355(8) Uani 1 1 d . . . . .
H27 H 0.3053 0.2727 0.0021 0.043 Uiso 1 1 calc R . . . .
B28 B 0.5443(5) 0.1706(2) 0.4150(3) 0.0308(9) Uani 1 1 d . . . . .
C31 C 0.4728(6) 0.0270(3) 0.2594(3) 0.0473(11) Uani 1 1 d . . . . .
H31 H 0.4125 -0.0062 0.2285 0.057 Uiso 1 1 calc R . . . .
C32 C 0.8136(5) 0.2338(3) 0.4133(3) 0.0435(10) Uani 1 1 d . . . . .
H32 H 0.7992 0.2517 0.3583 0.052 Uiso 1 1 calc R . . . .
C33 C -0.2848(5) 0.4574(2) 0.5268(3) 0.0389(9) Uani 1 1 d . . . . .
N1 N 0.6204(6) 0.0465(2) 0.2471(3) 0.0553(11) Uani 1 1 d . . . . .
C35 C 0.6672(6) 0.0957(3) 0.3023(3) 0.0469(11) Uani 1 1 d . . . . .
H35 H 0.7649 0.1173 0.3063 0.056 Uiso 1 1 calc R . . . .
C36 C 0.3486(6) 0.3321(2) 0.3389(3) 0.0429(10) Uani 1 1 d . . . . .
H36 H 0.3243 0.3787 0.3409 0.052 Uiso 1 1 calc R . . . .
C37 C -0.2199(5) 0.3207(2) 0.0305(3) 0.0370(9) Uani 1 1 d . . . . .
H37 H -0.2653 0.3476 0.0703 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3576(6) 0.4099(2) 0.0922(3) 0.0452(10) Uani 1 1 d . . . . .
H38 H 0.3407 0.4442 0.1315 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0804(4) 0.4579(2) 0.3233(3) 0.0338(8) Uani 1 1 d . . . . .
C42 C -0.0581(5) 0.2568(3) -0.0289(3) 0.0467(11) Uani 1 1 d . . . . .
H42 H 0.0304 0.2308 -0.0380 0.056 Uiso 1 1 calc R . . . .
C1 C 0.1130(5) 0.0755(2) 0.1304(3) 0.0330(8) Uani 1 1 d . . . . .
H1 H 0.669(9) 0.028(5) 0.203(6) 0.11(3) Uiso 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
Cd1 N3 2.298(3) . ?
Cd1 N4 2.297(3) . ?
Cd1 N2 2.306(4) . ?
Cd1 O6 2.361(3) . ?
Cd1 O4 2.620(4) . ?
Cd1 O5 2.623(4) . ?
Cd1 O3 2.434(3) . ?
N3 C37 1.317(6) . ?
N3 C42 1.373(6) . ?
N0AA B28 1.535(5) . ?
N0AA C32 1.369(6) . ?
N0AA C37 1.352(5) 4_666 ?
N5 C8 1.392(6) . ?
N5 C12 1.356(5) . ?
N5 B28 1.534(6) . ?
N4 C12 1.314(6) . ?
N4 C36 1.375(6) . ?
N2 C27 1.318(6) . ?
N2 C38 1.368(6) . ?
C8 C36 1.355(7) . ?
O6 C15 1.249(6) . ?
O4 C20 1.230(6) . ?
O5 C15 1.246(6) . ?
O3 C20 1.263(6) . ?
O2 C33 1.205(6) . ?
C15 C39 1.509(6) . ?
O1 C33 1.316(6) . ?
N17 C22 1.374(6) . ?
N17 C27 1.348(5) . ?
N17 B28 1.537(5) 4_565 ?
N18 C23 1.392(6) . ?
N18 B28 1.570(6) . ?
N18 C35 1.327(6) . ?
C19 C25 1.394(6) . ?
C19 C1 1.393(6) 2 ?
C20 C1 1.515(6) . ?
C22 C38 1.342(7) . ?
C23 C31 1.347(7) . ?
C24 C39 1.391(6) 2_545 ?
C24 C1 1.391(6) . ?
C25 C26 1.400(6) . ?
C25 C33 1.494(6) . ?
C26 C39 1.389(6) . ?
B28 N17 1.537(5) 4_566 ?
C31 N1 1.348(7) . ?
C32 C42 1.363(6) 4_666 ?
N1 C35 1.325(7) . ?
C37 N0AA 1.352(5) 4_465 ?
C39 C24 1.391(6) 2 ?
C42 C32 1.363(6) 4_465 ?
C1 C19 1.393(6) 2_545 ?

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
N3 Cd1 O6 97.21(13) . . ?
N3 Cd1 O4 84.81(13) . . ?
N3 Cd1 O5 105.44(13) . . ?
N3 Cd1 O3 82.42(13) . . ?
N4 Cd1 N3 169.55(15) . . ?
N4 Cd1 O6 88.31(13) . . ?
N4 Cd1 O4 86.06(13) . . ?
N4 Cd1 O5 84.95(13) . . ?
N4 Cd1 O3 87.90(12) . . ?
N2 Cd1 N3 89.64(13) . . ?
N2 Cd1 N4 93.34(13) . . ?
N2 Cd1 O6 131.48(14) . . ?
N2 Cd1 O4 135.66(12) . . ?
N2 Cd1 O5 80.07(12) . . ?
N2 Cd1 O3 84.46(12) . . ?
O6 Cd1 O4 92.85(12) . . ?
O6 Cd1 O5 51.75(11) . . ?
O6 Cd1 O3 144.03(12) . . ?
O4 Cd1 O5 143.63(11) . . ?
O3 Cd1 O4 51.20(11) . . ?
O3 Cd1 O5 162.52(11) . . ?
C37 N3 Cd1 128.2(3) . . ?
C37 N3 C42 105.5(4) . . ?
C42 N3 Cd1 126.2(3) . . ?
C32 N0AA B28 127.6(4) . . ?
C37 N0AA B28 126.4(4) 4_666 . ?
C37 N0AA C32 105.9(4) 4_666 . ?
C8 N5 B28 127.5(3) . . ?
C12 N5 C8 105.3(3) . . ?
C12 N5 B28 126.4(3) . . ?
C12 N4 Cd1 122.3(3) . . ?
C12 N4 C36 105.4(3) . . ?
C36 N4 Cd1 132.0(3) . . ?
C27 N2 Cd1 122.9(3) . . ?
C38 N2 Cd1 131.7(3) . . ?
C38 N2 C27 105.0(4) . . ?
C36 C8 N5 106.7(4) . . ?
C15 O6 Cd1 98.7(3) . . ?
C20 O4 Cd1 88.9(3) . . ?
C15 O5 Cd1 86.5(3) . . ?
N4 C12 N5 112.8(4) . . ?
C20 O3 Cd1 96.9(3) . . ?
O6 C15 O5 122.5(4) . . ?
O6 C15 C39 119.4(4) . . ?
O5 C15 C39 118.1(4) . . ?
C22 N17 B28 129.2(4) . 4_565 ?
C27 N17 C22 105.4(4) . . ?
C27 N17 B28 125.2(4) . 4_565 ?
C23 N18 B28 125.4(3) . . ?
C35 N18 C23 106.7(4) . . ?
C35 N18 B28 127.2(4) . . ?
C25 C19 C1 120.5(4) . 2 ?
O4 C20 O3 122.9(4) . . ?
O4 C20 C1 120.0(4) . . ?
O3 C20 C1 117.1(4) . . ?
C38 C22 N17 107.3(4) . . ?
C31 C23 N18 107.6(4) . . ?
C39 C24 C1 121.1(4) 2_545 . ?
C19 C25 C26 119.4(4) . . ?
C19 C25 C33 119.0(4) . . ?
C26 C25 C33 121.6(4) . . ?
C39 C26 C25 120.5(4) . . ?
N17 C27 N2 112.4(4) . . ?
N0AA B28 N5 109.9(4) . . ?
N0AA B28 N17 110.2(3) . 4_566 ?
N0AA B28 N18 110.9(3) . . ?
N5 B28 N17 109.4(3) . 4_566 ?
N5 B28 N18 108.6(3) . . ?
N17 B28 N18 107.8(3) 4_566 . ?
C23 C31 N1 107.0(4) . . ?
C42 C32 N0AA 107.1(4) 4_666 . ?
O2 C33 O1 124.2(4) . . ?
O2 C33 C25 123.2(4) . . ?
O1 C33 C25 112.6(4) . . ?
C35 N1 C31 109.4(4) . . ?
N1 C35 N18 109.3(4) . . ?
C8 C36 N4 109.9(4) . . ?
N3 C37 N0AA 112.3(4) . 4_465 ?
C22 C38 N2 109.8(4) . . ?
C24 C39 C15 120.2(4) 2 . ?
C24 C39 C26 119.2(4) 2 . ?
C26 C39 C15 120.7(4) . . ?
C32 C42 N3 109.1(4) 4_465 . ?
C19 C1 C20 120.3(4) 2_545 . ?
C24 C1 C19 119.2(4) . 2_545 ?
C24 C1 C20 120.4(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 5.212
2 2 0 11.437
1 6 0 14.769
-1 1 1 6.117
0 1 1 3.625
1 1 1 6.584
3 1 1 16.532
1 3 1 9.235
-2 6 1 17.495
1 7 1 17.336
0 2 2 7.264
1 2 2 9.285
0 3 2 8.887
1 3 2 10.612
0 6 2 14.934
-3 1 3 17.415
-2 1 3 13.051
-1 1 3 9.792
1 1 3 10.674
3 1 3 18.974
1 2 3 11.395
2 3 3 15.825
0 0 4 11.350
1 0 4 12.996
-2 1 4 14.904
-1 2 4 12.882
2 4 4 18.826
-1 1 5 14.871
0 1 5 14.430
0 2 5 14.981
-1 0 6 17.460
0 6 6 22.292
0 3 7 21.372

_platon_squeeze_details          
;
TITL a         P 21/c       R = 0.09
CELL    8.5284   19.4191   15.7472     90.00     95.76     90.00
SPGR P21/c
# Solvent Accessible Volume =       399
# Electrons Found in S.A.V. =       122
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.480 0.825 0.875 !       8.60 eA-3
C102 0.374 0.794 0.298 !       6.93 eA-3
C103 0.934 0.620 0.136 !       3.25 eA-3
C104 0.297 0.747 0.291 !       2.68 eA-3
C105 0.908 0.489 0.067 !       2.60 eA-3
Q106 0.029 0.294 0.190 !       1.10 eA-3
Q107 0.778 0.700 0.857 !       0.90 eA-3
Q108 0.299 0.328 0.061 !       0.88 eA-3
Q109 0.662 0.374 0.534 !       0.82 eA-3
Q110 0.879 0.849 0.318 !       0.77 eA-3
Q111 0.127 0.844 0.235 !       0.66 eA-3
Q112 0.154 0.297 0.189 !       0.64 eA-3
Q113 0.148 0.291 0.249 !       0.62 eA-3
Q114 0.952 0.184 0.612 !       0.59 eA-3
Q115 0.872 0.704 0.873 !       0.58 eA-3
Q116 0.779 0.818 0.875 !       0.58 eA-3
Q117 0.062 0.425 0.226 !       0.58 eA-3
Q118 0.182 0.380 0.095 !       0.56 eA-3
Q119 0.072 0.549 0.694 !       0.56 eA-3
Q120 0.449 0.786 0.251 !       0.56 eA-3
Q121 0.099 0.107 0.155 !       0.54 eA-3
Q122 0.228 0.284 0.243 !       0.54 eA-3
;
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 0.000 0.500 0.000 110 25 ' '
2 0.000 0.000 0.500 110 25 ' '
3 0.402 0.752 0.322 45 18 ' '
4 0.402 0.748 0.822 45 18 ' '
5 0.598 0.251 0.178 45 18 ' '
6 0.598 0.248 0.678 45 18 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
