# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1919374'
loop_
_audit_author_name
_audit_author_address
'J.-L. Du'
;Hebei University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N2 O16 Zr3'
_chemical_formula_sum            'C32 H16 N2 O16 Zr3'
_chemical_formula_weight         958.13

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

_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'
'-y+1/4, x+3/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-x+1/2, y, -z+1/2'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-x+1, y+1/2, -z+1'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'x-1/2, -y, z-1/2'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x, y+1/2, -z'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'x, -y+1/2, z'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.1821(7)
_cell_length_b                   15.1821(7)
_cell_length_c                   60.416(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13925.7(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1196
_cell_measurement_theta_min      2.697
_cell_measurement_theta_max      17.808

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_F_000             3760
_exptl_transmission_factor_min   0.6479
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.480
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39082
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.1985
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3323
_reflns_number_gt                1850
_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    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1800P)²+54.4737P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00062(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3323
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2542
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Zr1 Zr 0.88382(5) 0.13382(5) 0.375000 0.0339(4) Uani 1 2 d S T P . .
Zr2 Zr 1.000000 0.250000 0.33420(2) 0.0266(5) Uani 1 4 d S T P . .
O1 O 0.8460(5) 0.0804(4) 0.34167(10) 0.0527(18) Uani 1 1 d . . . . .
O2 O 0.9130(4) 0.1605(4) 0.31541(9) 0.0391(14) Uani 1 1 d . . . . .
O3 O 1.000000 0.1525(5) 0.35753(11) 0.0320(19) Uani 1 2 d S T P . .
O4 O 0.8655(5) 0.250000 0.35255(12) 0.0351(19) Uani 1 2 d S T P . .
O1W O 0.8953(7) -0.0119(5) 0.37638(11) 0.087(3) Uani 1 1 d . . . . .
C1 C 0.8660(6) 0.0972(6) 0.32184(13) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.8303(7) 0.0345(6) 0.30535(14) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.8596(7) 0.0355(6) 0.28367(15) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.897409 0.080038 0.279029 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8335(8) -0.0290(7) 0.26872(16) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.854131 -0.027289 0.254237 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7781(7) -0.0944(6) 0.27506(14) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.7478(9) -0.0961(7) 0.29649(16) 0.069(4) Uani 1 1 d . . . . .
H6 H 0.710691 -0.141258 0.301075 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7727(8) -0.0298(7) 0.31153(16) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.749614 -0.029916 0.325787 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7613(8) -0.1725(6) 0.26118(14) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.7711(8) -0.250000 0.27208(17) 0.051(3) Uani 1 2 d S T P . .


_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
Zr1 O3 2.075(4) 18_676 ?
Zr1 O3 2.075(4) . ?
Zr1 O1W 2.221(8) . ?
Zr1 O1W 2.221(8) 14_535 ?
Zr1 O4 2.242(4) . ?
Zr1 O4 2.242(4) 28_646 ?
Zr1 O1 2.245(6) 14_535 ?
Zr1 O1 2.245(6) . ?
Zr1 Zr2 3.5070(12) 18_676 ?
Zr1 Zr1 3.5278(16) 18_676 ?
Zr1 Zr1 3.5278(16) 28_646 ?
Zr2 O3 2.044(7) . ?
Zr2 O3 2.044(7) 11_654 ?
Zr2 O2 2.208(5) . ?
Zr2 O2 2.208(5) 11_654 ?
Zr2 O2 2.208(5) 21_755 ?
Zr2 O2 2.208(5) 31 ?
Zr2 O4 2.324(8) 11_654 ?
Zr2 O4 2.324(8) . ?
O1 C1 1.262(10) . ?
O2 C1 1.259(11) . ?
C1 C2 1.481(12) . ?
C2 C7 1.363(13) . ?
C2 C3 1.383(12) . ?
C3 C4 1.390(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(14) . ?
C5 C8 1.475(12) . ?
C6 C7 1.407(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.356(9) . ?
C8 C8 1.394(16) 7_655 ?

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
O3 Zr1 O3 91.5(4) 18_676 . ?
O3 Zr1 O1W 144.8(2) 18_676 . ?
O3 Zr1 O1W 95.1(3) . . ?
O3 Zr1 O1W 95.1(3) 18_676 14_535 ?
O3 Zr1 O1W 144.8(2) . 14_535 ?
O1W Zr1 O1W 99.1(5) . 14_535 ?
O3 Zr1 O4 69.9(2) 18_676 . ?
O3 Zr1 O4 72.0(3) . . ?
O1W Zr1 O4 144.7(2) . . ?
O1W Zr1 O4 78.0(3) 14_535 . ?
O3 Zr1 O4 72.0(3) 18_676 28_646 ?
O3 Zr1 O4 69.9(2) . 28_646 ?
O1W Zr1 O4 78.0(3) . 28_646 ?
O1W Zr1 O4 144.7(2) 14_535 28_646 ?
O4 Zr1 O4 124.1(4) . 28_646 ?
O3 Zr1 O1 79.1(3) 18_676 14_535 ?
O3 Zr1 O1 142.9(2) . 14_535 ?
O1W Zr1 O1 74.9(3) . 14_535 ?
O1W Zr1 O1 72.2(3) 14_535 14_535 ?
O4 Zr1 O1 134.3(3) . 14_535 ?
O4 Zr1 O1 73.1(2) 28_646 14_535 ?
O3 Zr1 O1 142.9(2) 18_676 . ?
O3 Zr1 O1 79.1(3) . . ?
O1W Zr1 O1 72.2(3) . . ?
O1W Zr1 O1 74.9(3) 14_535 . ?
O4 Zr1 O1 73.1(2) . . ?
O4 Zr1 O1 134.3(3) 28_646 . ?
O1 Zr1 O1 128.3(3) 14_535 . ?
O3 Zr1 Zr2 31.38(18) 18_676 18_676 ?
O3 Zr1 Zr2 82.03(19) . 18_676 ?
O1W Zr1 Zr2 115.8(2) . 18_676 ?
O1W Zr1 Zr2 119.2(2) 14_535 18_676 ?
O4 Zr1 Zr2 95.27(16) . 18_676 ?
O4 Zr1 Zr2 40.7(2) 28_646 18_676 ?
O1 Zr1 Zr2 71.33(17) 14_535 18_676 ?
O1 Zr1 Zr2 160.15(18) . 18_676 ?
O3 Zr1 Zr1 31.78(16) 18_676 18_676 ?
O3 Zr1 Zr1 82.2(2) . 18_676 ?
O1W Zr1 Zr1 175.0(2) . 18_676 ?
O1W Zr1 Zr1 85.5(3) 14_535 18_676 ?
O4 Zr1 Zr1 38.12(14) . 18_676 ?
O4 Zr1 Zr1 97.1(2) 28_646 18_676 ?
O1 Zr1 Zr1 104.81(18) 14_535 18_676 ?
O1 Zr1 Zr1 111.17(16) . 18_676 ?
Zr2 Zr1 Zr1 59.804(12) 18_676 18_676 ?
O3 Zr1 Zr1 82.2(2) 18_676 28_646 ?
O3 Zr1 Zr1 31.78(16) . 28_646 ?
O1W Zr1 Zr1 85.5(3) . 28_646 ?
O1W Zr1 Zr1 175.0(2) 14_535 28_646 ?
O4 Zr1 Zr1 97.1(2) . 28_646 ?
O4 Zr1 Zr1 38.13(14) 28_646 28_646 ?
O1 Zr1 Zr1 111.17(16) 14_535 28_646 ?
O1 Zr1 Zr1 104.81(18) . 28_646 ?
Zr2 Zr1 Zr1 59.804(12) 18_676 28_646 ?
Zr1 Zr1 Zr1 90.0 18_676 28_646 ?
O3 Zr2 O3 92.8(4) . 11_654 ?
O3 Zr2 O2 84.8(2) . . ?
O3 Zr2 O2 143.11(17) 11_654 . ?
O3 Zr2 O2 143.11(17) . 11_654 ?
O3 Zr2 O2 84.8(2) 11_654 11_654 ?
O2 Zr2 O2 118.2(3) . 11_654 ?
O3 Zr2 O2 84.8(2) . 21_755 ?
O3 Zr2 O2 143.11(17) 11_654 21_755 ?
O2 Zr2 O2 73.5(3) . 21_755 ?
O2 Zr2 O2 75.9(3) 11_654 21_755 ?
O3 Zr2 O2 143.11(17) . 31 ?
O3 Zr2 O2 84.8(2) 11_654 31 ?
O2 Zr2 O2 75.9(3) . 31 ?
O2 Zr2 O2 73.5(3) 11_654 31 ?
O2 Zr2 O2 118.2(3) 21_755 31 ?
O3 Zr2 O4 70.79(14) . 11_654 ?
O3 Zr2 O4 70.79(14) 11_654 11_654 ?
O2 Zr2 O4 140.43(16) . 11_654 ?
O2 Zr2 O4 73.7(2) 11_654 11_654 ?
O2 Zr2 O4 73.7(2) 21_755 11_654 ?
O2 Zr2 O4 140.43(17) 31 11_654 ?
O3 Zr2 O4 70.79(14) . . ?
O3 Zr2 O4 70.79(14) 11_654 . ?
O2 Zr2 O4 73.7(2) . . ?
O2 Zr2 O4 140.43(16) 11_654 . ?
O2 Zr2 O4 140.43(17) 21_755 . ?
O2 Zr2 O4 73.7(2) 31 . ?
O4 Zr2 O4 123.0(4) 11_654 . ?
O3 Zr2 Zr1 83.09(19) . 11_654 ?
O3 Zr2 Zr1 31.90(7) 11_654 11_654 ?
O2 Zr2 Zr1 166.25(16) . 11_654 ?
O2 Zr2 Zr1 75.59(15) 11_654 11_654 ?
O2 Zr2 Zr1 111.70(16) 21_755 11_654 ?
O2 Zr2 Zr1 110.65(15) 31 11_654 ?
O4 Zr2 Zr1 38.98(11) 11_654 11_654 ?
O4 Zr2 Zr1 96.11(16) . 11_654 ?
O3 Zr2 Zr1 31.90(7) . 28_646 ?
O3 Zr2 Zr1 83.08(19) 11_654 28_646 ?
O2 Zr2 Zr1 110.65(15) . 28_646 ?
O2 Zr2 Zr1 111.70(16) 11_654 28_646 ?
O2 Zr2 Zr1 75.59(15) 21_755 28_646 ?
O2 Zr2 Zr1 166.25(16) 31 28_646 ?
O4 Zr2 Zr1 38.98(11) 11_654 28_646 ?
O4 Zr2 Zr1 96.11(16) . 28_646 ?
Zr1 Zr2 Zr1 60.39(2) 11_654 28_646 ?
O3 Zr2 Zr1 83.09(19) . 18_676 ?
O3 Zr2 Zr1 31.90(7) 11_654 18_676 ?
O2 Zr2 Zr1 111.70(16) . 18_676 ?
O2 Zr2 Zr1 110.65(15) 11_654 18_676 ?
O2 Zr2 Zr1 166.25(16) 21_755 18_676 ?
O2 Zr2 Zr1 75.59(15) 31 18_676 ?
O4 Zr2 Zr1 96.12(16) 11_654 18_676 ?
O4 Zr2 Zr1 38.97(11) . 18_676 ?
Zr1 Zr2 Zr1 60.39(2) 11_654 18_676 ?
Zr1 Zr2 Zr1 90.68(4) 28_646 18_676 ?
C1 O1 Zr1 135.8(6) . . ?
C1 O2 Zr2 130.6(5) . . ?
Zr2 O3 Zr1 116.7(2) . . ?
Zr2 O3 Zr1 116.7(2) . 28_646 ?
Zr1 O3 Zr1 116.4(3) . 28_646 ?
Zr1 O4 Zr1 103.8(3) . 18_676 ?
Zr1 O4 Zr2 100.4(2) . . ?
Zr1 O4 Zr2 100.4(2) 18_676 . ?
O2 C1 O1 125.7(8) . . ?
O2 C1 C2 119.4(7) . . ?
O1 C1 C2 114.9(8) . . ?
C7 C2 C3 118.3(8) . . ?
C7 C2 C1 120.8(8) . . ?
C3 C2 C1 120.8(9) . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.1(9) . . ?
C4 C5 C8 122.4(9) . . ?
C6 C5 C8 117.6(9) . . ?
C5 C6 C7 120.4(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.5(9) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C8 119.8(5) . 7_655 ?
N1 C8 C5 113.7(7) . . ?
C8 C8 C5 126.4(5) 7_655 . ?
C8 N1 C8 120.3(10) . 31_545 ?

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
Zr2 O2 C1 O1 13.9(14) . . . . ?
Zr2 O2 C1 C2 -165.5(6) . . . . ?
Zr1 O1 C1 O2 -6.6(16) . . . . ?
Zr1 O1 C1 C2 172.8(6) . . . . ?
O2 C1 C2 C7 -173.8(10) . . . . ?
O1 C1 C2 C7 6.7(14) . . . . ?
O2 C1 C2 C3 11.1(14) . . . . ?
O1 C1 C2 C3 -168.3(9) . . . . ?
C7 C2 C3 C4 -2.1(17) . . . . ?
C1 C2 C3 C4 173.0(10) . . . . ?
C2 C3 C4 C5 0.3(17) . . . . ?
C3 C4 C5 C6 0.2(17) . . . . ?
C3 C4 C5 C8 -168.7(10) . . . . ?
C4 C5 C6 C7 1.2(18) . . . . ?
C8 C5 C6 C7 170.6(11) . . . . ?
C3 C2 C7 C6 3.5(17) . . . . ?
C1 C2 C7 C6 -171.7(10) . . . . ?
C5 C6 C7 C2 -3.1(18) . . . . ?
C4 C5 C8 N1 129.2(12) . . . . ?
C6 C5 C8 N1 -39.8(16) . . . . ?
C4 C5 C8 C8 -50(2) . . . 7_655 ?
C6 C5 C8 C8 141.2(15) . . . 7_655 ?
C8 C8 N1 C8 2(3) 7_655 . . 31_545 ?
C5 C8 N1 C8 -177.3(9) . . . 31_545 ?

_refine_diff_density_max         1.844
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.198

# SQUEEZE RESULTS (Version = 100419)
# 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 -0.037 -0.003 -0.005 4462 911 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

