# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Tianle Zhang'
_publ_contact_author_name        'Dr Tianle Zhang'
_publ_contact_author_email       tlzhang@mail.hust.edu.cn

data_cu2-xsolvent
_database_code_depnum_ccdc_archive 'CCDC 815230'
#TrackingRef '- Cu2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H9 Cu2 N O9'
_chemical_formula_weight         594.41

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Im-3m

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

_cell_length_a                   31.105(2)
_cell_length_b                   31.105(2)
_cell_length_c                   31.105(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     30095(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3312
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      17.92

_exptl_crystal_description       block-like
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7104
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60003
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.98
_reflns_number_total             2740
_reflns_number_gt                2189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1254P)^2^+136.5737P] where P=(Fo^2^+2Fc^2^)/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         2740
_refine_ls_number_parameters     99
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.064
_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
Cu1 Cu 0.68056(2) 0.68056(2) 0.5000 0.0219(3) Uani 1 4 d SU . .
Cu2 Cu 0.74053(2) 0.74053(2) 0.5000 0.0258(3) Uani 1 4 d SU . .
N1 N 1.0000 0.71100(18) 0.71100(18) 0.0354(19) Uani 1 4 d S . .
O1 O 0.71727(12) 0.65410(13) 0.54448(12) 0.0437(10) Uani 1 1 d U . .
O2 O 0.76795(13) 0.70473(13) 0.54415(13) 0.0458(10) Uani 1 1 d U . .
C5 C 0.8393(2) 0.6316(2) 0.6316(2) 0.0438(18) Uani 1 2 d SU . .
C9 C 1.0000 0.6482(2) 0.6482(2) 0.040(2) Uani 1 4 d SU . .
H9A H 1.0000 0.6270 0.6270 0.047 Uiso 1 4 calc SR . .
C2 C 0.7537(2) 0.61242(19) 0.61242(19) 0.0375(17) Uani 1 2 d SU . .
H2A H 0.7254 0.6056 0.6056 0.045 Uiso 1 2 calc SR . .
C8 C 0.9624(2) 0.66409(17) 0.66409(17) 0.0393(17) Uani 1 2 d SU . .
C3 C 0.77488(17) 0.6432(2) 0.59193(17) 0.0446(14) Uani 1 1 d U . .
C7 C 0.9200(2) 0.64915(17) 0.64915(17) 0.0421(18) Uani 1 2 d SU . .
C4 C 0.81842(18) 0.6536(2) 0.6005(2) 0.0457(14) Uani 1 1 d U . .
H4A H 0.8323 0.6752 0.5850 0.055 Uiso 1 1 calc R . .
C10 C 0.9628(3) 0.69533(16) 0.69533(16) 0.0394(17) Uani 1 2 d S . .
H10A H 0.9369 0.7059 0.7059 0.047 Uiso 1 2 calc SR . .
C1 C 0.75142(18) 0.6695(2) 0.5575(3) 0.0557(14) Uani 1 1 d U . .
C6 C 0.8828(3) 0.6417(2) 0.6417(2) 0.049(2) Uani 1 2 d SU . .
O1W O 0.63145(17) 0.63145(17) 0.5000 0.0557(14) Uani 1 4 d SU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0210(4) 0.0210(4) 0.0237(6) 0.000 0.000 -0.0064(4)
Cu2 0.0255(4) 0.0255(4) 0.0264(6) 0.000 0.000 -0.0115(4)
N1 0.032(4) 0.037(3) 0.037(3) -0.014(4) 0.000 0.000
O1 0.038(2) 0.048(2) 0.045(2) 0.0220(18) -0.0155(17) -0.0081(17)
O2 0.042(2) 0.046(2) 0.049(2) 0.0080(18) -0.0044(18) -0.0066(17)
C5 0.027(3) 0.052(3) 0.052(3) 0.005(4) -0.005(2) -0.005(2)
C9 0.047(4) 0.036(3) 0.036(3) -0.022(3) 0.000 0.000
C2 0.020(3) 0.046(3) 0.046(3) 0.013(3) -0.006(2) -0.006(2)
C8 0.028(4) 0.045(3) 0.045(3) -0.013(3) -0.002(2) -0.002(2)
C3 0.029(3) 0.073(4) 0.031(3) 0.004(2) -0.008(2) -0.013(3)
C7 0.036(4) 0.045(3) 0.045(3) -0.019(4) 0.001(2) 0.001(2)
C4 0.034(3) 0.050(3) 0.054(3) 0.011(3) -0.003(2) -0.011(2)
C10 0.036(4) 0.041(3) 0.041(3) -0.016(3) -0.006(2) -0.006(2)
C1 0.026(2) 0.046(3) 0.095(4) 0.020(3) -0.008(3) -0.0019(19)
C6 0.046(4) 0.050(3) 0.050(3) -0.002(4) -0.010(3) -0.010(3)
O1W 0.026(2) 0.046(3) 0.095(4) 0.020(3) -0.008(3) -0.0019(19)

_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
Cu1 O1 1.974(3) 56 ?
Cu1 O1 1.974(3) . ?
Cu1 O1 1.974(3) 6_556 ?
Cu1 O1 1.974(3) 51_556 ?
Cu1 O1W 2.160(8) . ?
Cu1 Cu2 2.6384(15) . ?
Cu2 O2 1.963(4) 51_556 ?
Cu2 O2 1.963(4) 6_556 ?
Cu2 O2 1.963(4) 56 ?
Cu2 O2 1.963(4) . ?
Cu2 N1 2.132(8) 81_666 ?
N1 C10 1.346(8) . ?
N1 C10 1.346(8) 50_755 ?
N1 Cu2 2.132(8) 85_566 ?
O1 C1 1.233(7) . ?
O2 C1 1.279(7) . ?
C5 C4 1.353(7) . ?
C5 C4 1.353(7) 69 ?
C5 C6 1.424(11) . ?
C9 C8 1.364(9) 50_755 ?
C9 C8 1.364(9) . ?
C9 H9A 0.9300 . ?
C2 C3 1.324(7) 69 ?
C2 C3 1.324(7) . ?
C2 H2A 0.9300 . ?
C8 C10 1.374(10) . ?
C8 C7 1.474(10) . ?
C3 C4 1.418(7) . ?
C3 C1 1.534(8) . ?
C7 C6 1.201(11) . ?
C4 H4A 0.9300 . ?
C10 H10A 0.9300 . ?

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 Cu1 O1 89.5(3) 56 . ?
O1 Cu1 O1 89.0(3) 56 6_556 ?
O1 Cu1 O1 166.9(2) . 6_556 ?
O1 Cu1 O1 166.9(2) 56 51_556 ?
O1 Cu1 O1 89.0(3) . 51_556 ?
O1 Cu1 O1 89.5(3) 6_556 51_556 ?
O1 Cu1 O1W 96.56(11) 56 . ?
O1 Cu1 O1W 96.56(11) . . ?
O1 Cu1 O1W 96.56(11) 6_556 . ?
O1 Cu1 O1W 96.56(11) 51_556 . ?
O1 Cu1 Cu2 83.44(11) 56 . ?
O1 Cu1 Cu2 83.44(11) . . ?
O1 Cu1 Cu2 83.44(11) 6_556 . ?
O1 Cu1 Cu2 83.44(11) 51_556 . ?
O1W Cu1 Cu2 180.0(2) . . ?
O2 Cu2 O2 90.2(2) 51_556 6_556 ?
O2 Cu2 O2 169.2(2) 51_556 56 ?
O2 Cu2 O2 88.8(2) 6_556 56 ?
O2 Cu2 O2 88.8(2) 51_556 . ?
O2 Cu2 O2 169.2(2) 6_556 . ?
O2 Cu2 O2 90.2(2) 56 . ?
O2 Cu2 N1 95.39(12) 51_556 81_666 ?
O2 Cu2 N1 95.39(12) 6_556 81_666 ?
O2 Cu2 N1 95.39(12) 56 81_666 ?
O2 Cu2 N1 95.39(12) . 81_666 ?
O2 Cu2 Cu1 84.61(12) 51_556 . ?
O2 Cu2 Cu1 84.61(12) 6_556 . ?
O2 Cu2 Cu1 84.61(12) 56 . ?
O2 Cu2 Cu1 84.61(12) . . ?
N1 Cu2 Cu1 180.00(5) 81_666 . ?
C10 N1 C10 118.4(9) . 50_755 ?
C10 N1 Cu2 120.8(4) . 85_566 ?
C10 N1 Cu2 120.8(4) 50_755 85_566 ?
C1 O1 Cu1 124.5(4) . . ?
C1 O2 Cu2 122.5(4) . . ?
C4 C5 C4 119.6(7) . 69 ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C6 120.2(4) 69 . ?
C8 C9 C8 118.2(9) 50_755 . ?
C8 C9 H9A 120.9 50_755 . ?
C8 C9 H9A 120.9 . . ?
C3 C2 C3 116.6(7) 69 . ?
C3 C2 H2A 121.7 69 . ?
C3 C2 H2A 121.7 . . ?
C9 C8 C10 120.3(7) . . ?
C9 C8 C7 122.6(7) . . ?
C10 C8 C7 117.1(7) . . ?
C2 C3 C4 123.4(6) . . ?
C2 C3 C1 119.1(5) . . ?
C4 C3 C1 117.5(5) . . ?
C6 C7 C8 169.4(8) . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
N1 C10 C8 121.4(7) . . ?
N1 C10 H10A 119.3 . . ?
C8 C10 H10A 119.3 . . ?
O1 C1 O2 124.9(6) . . ?
O1 C1 C3 115.5(5) . . ?
O2 C1 C3 119.5(5) . . ?
C7 C6 C5 177.6(10) . . ?

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
O1 Cu1 Cu2 O2 179.76(18) 56 . . 51_556 ?
O1 Cu1 Cu2 O2 89.53(17) . . . 51_556 ?
O1 Cu1 Cu2 O2 -90.47(17) 6_556 . . 51_556 ?
O1 Cu1 Cu2 O2 -0.24(18) 51_556 . . 51_556 ?
O1W Cu1 Cu2 O2 0(43) . . . 51_556 ?
O1 Cu1 Cu2 O2 -89.53(17) 56 . . 6_556 ?
O1 Cu1 Cu2 O2 -179.76(18) . . . 6_556 ?
O1 Cu1 Cu2 O2 0.24(18) 6_556 . . 6_556 ?
O1 Cu1 Cu2 O2 90.47(17) 51_556 . . 6_556 ?
O1W Cu1 Cu2 O2 0(100) . . . 6_556 ?
O1 Cu1 Cu2 O2 -0.24(18) 56 . . 56 ?
O1 Cu1 Cu2 O2 -90.47(17) . . . 56 ?
O1 Cu1 Cu2 O2 89.53(17) 6_556 . . 56 ?
O1 Cu1 Cu2 O2 179.76(18) 51_556 . . 56 ?
O1W Cu1 Cu2 O2 0(100) . . . 56 ?
O1 Cu1 Cu2 O2 90.47(17) 56 . . . ?
O1 Cu1 Cu2 O2 0.24(18) . . . . ?
O1 Cu1 Cu2 O2 -179.76(18) 6_556 . . . ?
O1 Cu1 Cu2 O2 -89.53(17) 51_556 . . . ?
O1W Cu1 Cu2 O2 0(43) . . . . ?
O1 Cu1 Cu2 N1 0.0 56 . . 81_666 ?
O1 Cu1 Cu2 N1 0.0 . . . 81_666 ?
O1 Cu1 Cu2 N1 0.0 6_556 . . 81_666 ?
O1 Cu1 Cu2 N1 0.0 51_556 . . 81_666 ?
O1W Cu1 Cu2 N1 0(49) . . . 81_666 ?
O1 Cu1 O1 C1 -83.7(6) 56 . . . ?
O1 Cu1 O1 C1 -0.3(6) 6_556 . . . ?
O1 Cu1 O1 C1 83.3(6) 51_556 . . . ?
O1W Cu1 O1 C1 179.7(6) . . . . ?
Cu2 Cu1 O1 C1 -0.3(6) . . . . ?
O2 Cu2 O2 C1 -85.0(5) 51_556 . . . ?
O2 Cu2 O2 C1 -0.3(5) 6_556 . . . ?
O2 Cu2 O2 C1 84.2(5) 56 . . . ?
N1 Cu2 O2 C1 179.7(5) 81_666 . . . ?
Cu1 Cu2 O2 C1 -0.3(5) . . . . ?
C8 C9 C8 C10 0.000(4) 50_755 . . . ?
C8 C9 C8 C7 180.000(1) 50_755 . . . ?
C3 C2 C3 C4 2.1(13) 69 . . . ?
C3 C2 C3 C1 -177.1(5) 69 . . . ?
C9 C8 C7 C6 180.00(15) . . . . ?
C10 C8 C7 C6 0.000(9) . . . . ?
C4 C5 C4 C3 -0.2(13) 69 . . . ?
C6 C5 C4 C3 -178.8(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C1 C3 C4 C5 178.2(7) . . . . ?
C10 N1 C10 C8 0.000(2) 50_755 . . . ?
Cu2 N1 C10 C8 180.000(1) 85_566 . . . ?
C9 C8 C10 N1 0.000(3) . . . . ?
C7 C8 C10 N1 180.000(1) . . . . ?
Cu1 O1 C1 O2 0.1(11) . . . . ?
Cu1 O1 C1 C3 -179.4(4) . . . . ?
Cu2 O2 C1 O1 0.2(10) . . . . ?
Cu2 O2 C1 C3 179.7(4) . . . . ?
C2 C3 C1 O1 -15.5(10) . . . . ?
C4 C3 C1 O1 165.3(6) . . . . ?
C2 C3 C1 O2 165.0(7) . . . . ?
C4 C3 C1 O2 -14.2(10) . . . . ?
C8 C7 C6 C5 180(4) . . . . ?
C4 C5 C6 C7 -90.7(7) . . . . ?
C4 C5 C6 C7 90.7(8) 69 . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.303
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.117

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
1 -0.004 -0.030 -0.005 19885.3 3953.1
_platon_squeeze_details          
;
;