# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_LIFM-21Tb
_database_code_depnum_ccdc_archive 'CCDC 1425305'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-23 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          'not measured'
_chemical_formula_moiety         'C50 H40 N6 O11 Tb'
_chemical_formula_sum            'C50 H40 N6 O11 Tb'
_chemical_formula_weight         1059.80

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'
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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'

_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+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   28.363
_cell_length_b                   17.009
_cell_length_c                   15.655
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7552.1
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_F_000             2140
_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    4.958
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16361
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         65.103
_diffrn_reflns_theta_full        65.103
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             6155
_reflns_number_gt                2782
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.1400P)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         6155
_refine_ls_number_parameters     330
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2204
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.986
_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
C22 C 0.0633(4) 0.5376(6) 0.3291(10) 0.129(4) Uani 1 1 d . . . . .
H22 H 0.0522 0.4987 0.3677 0.155 Uiso 1 1 calc R U . . .
C14 C 0.2220(2) 0.3524(5) 0.1581(6) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.2572(2) 0.2891(5) 0.1700(5) 0.067(2) Uani 1 1 d . . . . .
C20 C 0.1169(4) 0.5342(8) 0.1162(8) 0.139(4) Uani 1 1 d . . . . .
H20A H 0.1299 0.5778 0.0815 0.166 Uiso 1 1 calc R U . . .
H20B H 0.0904 0.5103 0.0843 0.166 Uiso 1 1 calc R U . . .
C19 C 0.1882(3) 0.3472(5) 0.0967(6) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.1883 0.3014 0.0619 0.095 Uiso 1 1 calc R U . . .
C7 C 0.3989(3) 0.3616(5) 0.2108(7) 0.085(3) Uani 1 1 d . . . . .
C12 C 0.3727(3) 0.3946(5) 0.1499(7) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.3864 0.4338 0.1146 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2219(3) 0.4197(5) 0.2039(7) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.2454 0.4260 0.2466 0.107 Uiso 1 1 calc R U . . .
C6 C 0.4496(3) 0.3853(5) 0.2288(7) 0.099(3) Uani 1 1 d . . . . .
H6A H 0.4649 0.3444 0.2643 0.118 Uiso 1 1 calc R U . . .
H6B H 0.4671 0.3890 0.1742 0.118 Uiso 1 1 calc R U . . .
C8 C 0.3792(3) 0.3035(6) 0.2612(7) 0.090(3) Uani 1 1 d . . . . .
H8 H 0.3975 0.2793 0.3047 0.108 Uiso 1 1 calc R U . . .
C25 C 0.0951(4) 0.6408(6) 0.2107(8) 0.113(4) Uani 1 1 d . . . . .
H25 H 0.1036 0.6771 0.1672 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3264(3) 0.3734(5) 0.1368(6) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.3082 0.4010 0.0957 0.095 Uiso 1 1 calc R U . . .
C24 C 0.0771(3) 0.6685(6) 0.2892(9) 0.110(3) Uani 1 1 d . . . . .
H24 H 0.0763 0.7235 0.2997 0.132 Uiso 1 1 calc R U . . .
C9 C 0.3325(3) 0.2802(5) 0.2484(6) 0.084(2) Uani 1 1 d . . . . .
H9 H 0.3188 0.2419 0.2850 0.101 Uiso 1 1 calc R U . . .
C21 C 0.0823(4) 0.5154(7) 0.2511(10) 0.120(4) Uani 1 1 d . . . . .
H21 H 0.0820 0.4612 0.2364 0.144 Uiso 1 1 calc R U . . .
C18 C 0.1543(3) 0.4019(6) 0.0809(7) 0.101(3) Uani 1 1 d . . . . .
H18 H 0.1307 0.3949 0.0385 0.121 Uiso 1 1 calc R U . . .
C17 C 0.1568(4) 0.4699(7) 0.1325(7) 0.109(3) Uani 1 1 d . . . . .
C16 C 0.1902(3) 0.4795(6) 0.1927(7) 0.093(3) Uani 1 1 d . . . . .
H16 H 0.1917 0.5259 0.2263 0.112 Uiso 1 1 calc R U . . .
C23 C 0.0606(4) 0.6179(5) 0.3511(9) 0.109(4) Uani 1 1 d . . . . .
C10 C 0.3059(2) 0.3126(5) 0.1826(6) 0.070(2) Uani 1 1 d . . . . .
N1 N 0.4518(3) 0.4627(5) 0.2743(7) 0.106(3) Uani 1 1 d . U . . .
C4 C 0.4552(5) 0.5280(8) 0.2289(10) 0.153(5) Uani 1 1 d . U . . .
H4 H 0.4605 0.5266 0.1690 0.183 Uiso 1 1 calc R U . . .
C5 C 0.4508(6) 0.5978(8) 0.2719(13) 0.172(6) Uani 1 1 d . U . . .
H5 H 0.4494 0.6443 0.2384 0.207 Uiso 1 1 calc R U . . .
C1 C 0.4483(6) 0.6063(10) 0.3561(12) 0.165(5) Uani 1 1 d . U . . .
C2 C 0.4461(4) 0.5339(7) 0.4064(10) 0.139(4) Uani 1 1 d . U . . .
H2 H 0.4431 0.5334 0.4668 0.166 Uiso 1 1 calc R U . . .
C3 C 0.4487(3) 0.4665(6) 0.3580(8) 0.100(3) Uani 1 1 d . U . . .
H3 H 0.4483 0.4179 0.3879 0.119 Uiso 1 1 calc R U . . .
N2 N 0.1001(3) 0.5643(6) 0.1976(6) 0.105(3) Uani 1 1 d . . . . .
O6 O 0.1126(6) 0.7496(11) 0.4616(11) 0.143(7) Uani 0.5 1 d . . P A .
O2 O 0.0414(3) 0.6414(3) 0.4200(6) 0.131(3) Uani 1 1 d . . . . .
O1 O 0.4441(5) 0.6736(5) 0.3935(7) 0.206(5) Uani 1 1 d . U . . .
Tb1 Tb 0.02751(2) 0.7500 0.5000 0.0756(3) Uani 1 2 d S T P A .
O5 O -0.0339(2) 0.6409(4) 0.5297(7) 0.133(3) Uani 1 1 d D . . . .
O3 O -0.0370(4) 0.7503(5) 0.6001(8) 0.176(4) Uani 1 1 d D U . . .
O4A O -0.1034(8) 0.6567(12) 0.5867(16) 0.145(9) Uani 0.4 1 d D . P A 1
N3A N -0.0643(5) 0.6944(10) 0.5572(13) 0.099(6) Uani 0.4 1 d D U P A 1
N3 N -0.0385(6) 0.6744(8) 0.6102(9) 0.109(4) Uani 0.6 1 d D U P A 2
O4 O -0.0699(8) 0.6515(7) 0.6697(15) 0.213(10) Uani 0.6 1 d D . P A 2


_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
C22 C21 1.386(16) . ?
C22 C23 1.411(13) . ?
C14 C15 1.350(11) . ?
C14 C19 1.360(11) . ?
C14 C13 1.480(10) . ?
C13 C13 1.391(16) 2 ?
C13 C10 1.453(10) . ?
C20 N2 1.454(13) . ?
C20 C17 1.594(14) . ?
C19 C18 1.363(11) . ?
C7 C12 1.332(12) . ?
C7 C8 1.382(12) . ?
C7 C6 1.521(12) . ?
C12 C11 1.377(11) . ?
C15 C16 1.369(11) . ?
C6 N1 1.499(11) . ?
C8 C9 1.396(12) . ?
C25 N2 1.325(12) . ?
C25 C24 1.412(14) . ?
C11 C10 1.387(11) . ?
C24 C23 1.378(14) . ?
C9 C10 1.391(11) . ?
C21 N2 1.284(14) . ?
C18 C17 1.412(14) . ?
C17 C16 1.346(13) . ?
C23 O2 1.273(12) . ?
N1 C3 1.314(13) . ?
N1 C4 1.321(15) . ?
C4 C5 1.371(18) . ?
C5 C1 1.33(2) . ?
C1 O1 1.291(16) . ?
C1 C2 1.46(2) . ?
C2 C3 1.377(15) . ?
O6 O6 1.20(3) 3_566 ?
O6 Tb1 2.488(15) . ?
O2 Tb1 2.266(6) . ?
O1 Tb1 2.261(10) 2_565 ?
Tb1 O1 2.261(10) 4_556 ?
Tb1 O1 2.261(10) 2_565 ?
Tb1 O2 2.266(6) 3_566 ?
Tb1 O3 2.410(9) . ?
Tb1 O3 2.410(9) 3_566 ?
Tb1 O6 2.488(16) 3_566 ?
Tb1 O5 2.586(7) . ?
Tb1 O5 2.586(7) 3_566 ?
Tb1 N3 2.853(13) . ?
Tb1 N3 2.853(13) 3_566 ?
O5 N3A 1.327(13) . ?
O5 N3 1.390(12) . ?
O3 N3 1.303(14) . ?
O3 N3A 1.398(13) . ?
O4A N3A 1.363(14) . ?
N3 O4 1.345(12) . ?

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
C21 C22 C23 120.0(11) . . ?
C15 C14 C19 115.5(7) . . ?
C15 C14 C13 123.4(7) . . ?
C19 C14 C13 121.0(8) . . ?
C13 C13 C10 122.8(8) 2 . ?
C13 C13 C14 119.9(7) 2 . ?
C10 C13 C14 117.3(7) . . ?
N2 C20 C17 109.6(9) . . ?
C14 C19 C18 125.5(9) . . ?
C12 C7 C8 119.0(8) . . ?
C12 C7 C6 123.2(9) . . ?
C8 C7 C6 117.8(9) . . ?
C7 C12 C11 121.8(9) . . ?
C14 C15 C16 124.2(9) . . ?
N1 C6 C7 111.1(7) . . ?
C7 C8 C9 120.3(9) . . ?
N2 C25 C24 120.1(10) . . ?
C12 C11 C10 121.2(8) . . ?
C23 C24 C25 121.8(10) . . ?
C10 C9 C8 120.5(9) . . ?
N2 C21 C22 123.4(10) . . ?
C19 C18 C17 114.8(9) . . ?
C16 C17 C18 122.4(9) . . ?
C16 C17 C20 121.9(11) . . ?
C18 C17 C20 115.7(11) . . ?
C17 C16 C15 117.5(10) . . ?
O2 C23 C24 123.0(9) . . ?
O2 C23 C22 122.3(11) . . ?
C24 C23 C22 114.5(11) . . ?
C11 C10 C9 116.8(7) . . ?
C11 C10 C13 122.3(8) . . ?
C9 C10 C13 120.5(8) . . ?
C3 N1 C4 120.0(11) . . ?
C3 N1 C6 120.9(9) . . ?
C4 N1 C6 119.1(11) . . ?
N1 C4 C5 117.2(14) . . ?
C1 C5 C4 125.9(16) . . ?
O1 C1 C5 123.5(17) . . ?
O1 C1 C2 119.9(16) . . ?
C5 C1 C2 116.4(15) . . ?
C3 C2 C1 113.8(14) . . ?
N1 C3 C2 126.4(11) . . ?
C21 N2 C25 119.6(10) . . ?
C21 N2 C20 118.2(10) . . ?
C25 N2 C20 121.1(11) . . ?
O6 O6 Tb1 76.0(4) 3_566 . ?
C23 O2 Tb1 143.0(6) . . ?
C1 O1 Tb1 144.2(10) . 2_565 ?
O1 Tb1 O1 138.4(7) 4_556 2_565 ?
O1 Tb1 O2 82.9(4) 4_556 . ?
O1 Tb1 O2 90.0(3) 2_565 . ?
O1 Tb1 O2 90.0(3) 4_556 3_566 ?
O1 Tb1 O2 82.9(4) 2_565 3_566 ?
O2 Tb1 O2 160.0(4) . 3_566 ?
O1 Tb1 O3 78.0(5) 4_556 . ?
O1 Tb1 O3 138.4(4) 2_565 . ?
O2 Tb1 O3 119.6(3) . . ?
O2 Tb1 O3 76.7(3) 3_566 . ?
O1 Tb1 O3 138.4(4) 4_556 3_566 ?
O1 Tb1 O3 78.0(5) 2_565 3_566 ?
O2 Tb1 O3 76.7(3) . 3_566 ?
O2 Tb1 O3 119.6(3) 3_566 3_566 ?
O3 Tb1 O3 81.1(7) . 3_566 ?
O1 Tb1 O6 80.3(6) 4_556 . ?
O1 Tb1 O6 58.6(6) 2_565 . ?
O2 Tb1 O6 72.3(4) . . ?
O2 Tb1 O6 88.1(4) 3_566 . ?
O3 Tb1 O6 153.4(6) . . ?
O3 Tb1 O6 125.4(5) 3_566 . ?
O1 Tb1 O6 58.6(6) 4_556 3_566 ?
O1 Tb1 O6 80.3(6) 2_565 3_566 ?
O2 Tb1 O6 88.1(4) . 3_566 ?
O2 Tb1 O6 72.3(4) 3_566 3_566 ?
O3 Tb1 O6 125.4(5) . 3_566 ?
O3 Tb1 O6 153.4(6) 3_566 3_566 ?
O6 Tb1 O6 28.0(8) . 3_566 ?
O1 Tb1 O5 72.2(4) 4_556 . ?
O1 Tb1 O5 141.6(4) 2_565 . ?
O2 Tb1 O5 68.4(3) . . ?
O2 Tb1 O5 127.0(3) 3_566 . ?
O3 Tb1 O5 51.2(3) . . ?
O3 Tb1 O5 66.7(4) 3_566 . ?
O6 Tb1 O5 134.0(5) . . ?
O6 Tb1 O5 127.7(5) 3_566 . ?
O1 Tb1 O5 141.6(4) 4_556 3_566 ?
O1 Tb1 O5 72.2(4) 2_565 3_566 ?
O2 Tb1 O5 127.0(3) . 3_566 ?
O2 Tb1 O5 68.4(2) 3_566 3_566 ?
O3 Tb1 O5 66.7(4) . 3_566 ?
O3 Tb1 O5 51.2(3) 3_566 3_566 ?
O6 Tb1 O5 127.7(5) . 3_566 ?
O6 Tb1 O5 134.0(5) 3_566 3_566 ?
O5 Tb1 O5 95.4(3) . 3_566 ?
O1 Tb1 N3 61.9(5) 4_556 . ?
O1 Tb1 N3 159.8(5) 2_565 . ?
O2 Tb1 N3 94.6(3) . . ?
O2 Tb1 N3 98.5(4) 3_566 . ?
O3 Tb1 N3 27.0(3) . . ?
O3 Tb1 N3 83.9(5) 3_566 . ?
O6 Tb1 N3 141.4(6) . . ?
O6 Tb1 N3 119.5(6) 3_566 . ?
O5 Tb1 N3 29.1(3) . . ?
O5 Tb1 N3 89.4(4) 3_566 . ?
O1 Tb1 N3 159.8(5) 4_556 3_566 ?
O1 Tb1 N3 61.9(5) 2_565 3_566 ?
O2 Tb1 N3 98.5(4) . 3_566 ?
O2 Tb1 N3 94.6(3) 3_566 3_566 ?
O3 Tb1 N3 83.9(5) . 3_566 ?
O3 Tb1 N3 27.0(3) 3_566 3_566 ?
O6 Tb1 N3 119.5(6) . 3_566 ?
O6 Tb1 N3 141.4(6) 3_566 3_566 ?
O5 Tb1 N3 89.4(4) . 3_566 ?
O5 Tb1 N3 29.1(3) 3_566 3_566 ?
N3 Tb1 N3 97.9(6) . 3_566 ?
N3A O5 Tb1 90.2(8) . . ?
N3 O5 Tb1 86.2(7) . . ?
N3 O3 Tb1 95.8(8) . . ?
N3A O3 Tb1 96.1(8) . . ?
O5 N3A O4A 108.5(16) . . ?
O5 N3A O3 105.2(11) . . ?
O4A N3A O3 127.5(16) . . ?
O5 N3A Tb1 62.7(7) . . ?
O4A N3A Tb1 170.2(16) . . ?
O3 N3A Tb1 55.4(7) . . ?
O3 N3 O4 113.1(12) . . ?
O3 N3 O5 107.0(11) . . ?
O4 N3 O5 124.9(15) . . ?
O3 N3 Tb1 57.2(6) . . ?
O4 N3 Tb1 169.5(11) . . ?
O5 N3 Tb1 64.8(6) . . ?

_refine_diff_density_max         1.735
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.099


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.001 -0.001 -0.008 3616 1118 ' '
_platon_squeeze_details          
;
;
