#------------------------------------------------------------------------------
#$Date: 2016-01-01 11:20:56 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171869 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037796
loop_
_publ_author_name
'Calahorro, Antonio J.'
'Oyarzabal, Itziar'
'Fernández, Belén'
'Seco, José M'
'Tian, Tian'
'Fairen-Jimenez, David'
'Colacio, Enrique'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Rare earth anthracenedicarboxylate metal-organic frameworks: slow
 relaxation of magnetization of Nd(3+), Gd(3+), Dy(3+), Er(3+) and Yb(3+)
 based materials.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1039/c5dt03946k
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C33 H33 N3 Nd O9'
_chemical_formula_weight         759.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.541(5)
_cell_angle_beta                 90.084(6)
_cell_angle_gamma                92.355(6)
_cell_formula_units_Z            2
_cell_length_a                   10.471(5)
_cell_length_b                   11.359(5)
_cell_length_c                   13.093(6)
_cell_measurement_reflns_used    1465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.44
_cell_measurement_theta_min      2.52
_cell_volume                     1483.5(12)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'ViewerLite 5.0 (Acccelrys)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_laue_measured_fraction_full 0.792
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11612
_diffrn_reflns_point_group_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         23.295
_diffrn_reflns_theta_min         1.631
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0476
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3449
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03946k2.cif
_cod_data_source_block           Comp2_Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1483.5(11)
_cod_database_code               7037796
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.48068(4) 0.45342(3) 0.33946(3) 0.02640(15) Uani 1 1 d . .
C1A C 0.4987(9) 0.2335(7) 0.1706(6) 0.044(2) Uani 1 1 d . .
C1B C 0.5089(7) 0.7462(7) 0.5072(7) 0.041(2) Uani 1 1 d . .
C1C C 0.2668(8) 0.4913(7) 0.5612(7) 0.042(2) Uani 1 1 d . .
C2A C 0.4998(9) 0.1154(8) 0.0861(7) 0.053(2) Uani 1 1 d . .
C2B C 0.5064(8) 0.8799(7) 0.5069(6) 0.042(2) Uani 1 1 d . .
C2C C 0.1288(7) 0.4966(8) 0.5284(6) 0.045(2) Uani 1 1 d . .
C2D C 0.5841(10) 0.6298(11) 0.1998(8) 0.077(3) Uani 1 1 d . .
H2D H 0.5708 0.6920 0.2633 0.092 Uiso 1 1 calc R U
C2E C 0.1904(13) 0.4823(12) 0.2352(10) 0.095(4) Uani 1 1 d . .
H2E H 0.1911 0.4028 0.1876 0.114 Uiso 1 1 calc R U
C3A C 0.4514(10) 0.0060(10) 0.1010(8) 0.075(3) Uani 1 1 d . .
C3B C 0.3912(8) 0.9397(7) 0.5257(7) 0.046(2) Uani 1 1 d . .
C3C C 0.0764(7) 0.4029(8) 0.4409(7) 0.047(2) Uani 1 1 d . .
C4A C 0.4033(11) 0.0005(10) 0.2051(8) 0.086(3) Uani 1 1 d . .
H4A H 0.4110 0.0712 0.2637 0.104 Uiso 1 1 calc R U
C4B C 0.2769(9) 0.8831(9) 0.5525(9) 0.076(3) Uani 1 1 d . .
H4B H 0.2792 0.8040 0.5592 0.091 Uiso 1 1 calc R U
C4C C 0.1495(8) 0.3028(8) 0.3813(7) 0.061(3) Uani 1 1 d . .
H4C H 0.2346 0.2990 0.4001 0.073 Uiso 1 1 calc R U
C4D C 0.6799(12) 0.5642(13) 0.0250(10) 0.124(5) Uani 1 1 d . .
H4D1 H 0.6791 0.4850 0.0373 0.187 Uiso 1 1 d R U
H4D2 H 0.7617 0.5809 -0.0018 0.187 Uiso 1 1 d R U
H4D3 H 0.6144 0.5638 -0.0266 0.187 Uiso 1 1 d R U
C4E C 0.0695(16) 0.6668(15) 0.3086(12) 0.159(7) Uani 1 1 d . .
H4E1 H 0.1398 0.6881 0.3590 0.239 Uiso 1 1 d R U
H4E2 H -0.0089 0.6655 0.3463 0.239 Uiso 1 1 d R U
H4E3 H 0.0661 0.7269 0.2707 0.239 Uiso 1 1 d R U
C5A C 0.3486(15) -0.1032(11) 0.2187(10) 0.125(6) Uani 1 1 d . .
H5A H 0.3135 -0.1007 0.2845 0.150 Uiso 1 1 calc R U
C5B C 0.1655(11) 0.9417(10) 0.5685(12) 0.110(5) Uani 1 1 d . .
H5B H 0.0918 0.9014 0.5832 0.133 Uiso 1 1 calc R U
C5C C 0.0954(9) 0.2122(9) 0.2965(8) 0.079(3) Uani 1 1 d . .
H5C H 0.1436 0.1467 0.2582 0.095 Uiso 1 1 calc R U
C5D C 0.7068(14) 0.7851(13) 0.1418(12) 0.148(7) Uani 1 1 d . .
H5D1 H 0.7064 0.8028 0.0745 0.222 Uiso 1 1 d R U
H5D2 H 0.7929 0.7929 0.1691 0.222 Uiso 1 1 d R U
H5D3 H 0.6550 0.8424 0.1919 0.222 Uiso 1 1 d R U
C5E C -0.0134(15) 0.4888(16) 0.1566(11) 0.161(7) Uani 1 1 d . .
H5E1 H 0.0075 0.4054 0.1196 0.242 Uiso 1 1 d R U
H5E2 H -0.0214 0.5342 0.1060 0.242 Uiso 1 1 d R U
H5E3 H -0.0928 0.4885 0.1931 0.242 Uiso 1 1 d R U
C6A C 0.3439(14) -0.2169(11) 0.1336(10) 0.125(6) Uani 1 1 d . .
H6A H 0.3091 -0.2889 0.1440 0.150 Uiso 1 1 calc R U
C6B C 0.1604(10) 1.0627(11) 0.5631(12) 0.112(5) Uani 1 1 d . .
H6B H 0.0832 1.1020 0.5737 0.134 Uiso 1 1 calc R U
C6C C -0.0335(9) 0.2181(9) 0.2671(8) 0.076(3) Uani 1 1 d . .
H6C H -0.0687 0.1573 0.2082 0.092 Uiso 1 1 calc R U
C7A C 0.3919(12) -0.2173(10) 0.0362(9) 0.094(4) Uani 1 1 d . .
H7A H 0.3883 -0.2915 -0.0190 0.113 Uiso 1 1 calc R U
C7B C 0.2674(10) 1.1235(9) 0.5427(9) 0.075(3) Uani 1 1 d . .
H7B H 0.2631 1.2051 0.5427 0.090 Uiso 1 1 calc R U
C7C C -0.1069(9) 0.3108(9) 0.3231(7) 0.061(3) Uani 1 1 d . .
H7C H -0.1923 0.3114 0.3037 0.074 Uiso 1 1 calc R U
C8A C 0.4475(10) -0.1095(9) 0.0145(8) 0.074(3) Uani 1 1 d . .
C8B C 0.3863(7) 1.0640(7) 0.5213(7) 0.045(2) Uani 1 1 d . .
C8C C -0.0539(8) 0.4077(8) 0.4119(7) 0.047(2) Uani 1 1 d . .
N3D N 0.6559(9) 0.6601(9) 0.1261(8) 0.089(3) Uani 1 1 d . .
N3E N 0.0870(9) 0.5473(13) 0.2343(10) 0.104(4) Uani 1 1 d . .
O1A O 0.3909(5) 0.2810(5) 0.1951(4) 0.0536(15) Uani 1 1 d . .
O1B O 0.4929(5) 0.6670(5) 0.4159(4) 0.0460(14) Uani 1 1 d . .
O1C O 0.3574(5) 0.5053(5) 0.5021(4) 0.0485(14) Uani 1 1 d . .
O1D O 0.5344(6) 0.5278(6) 0.1912(5) 0.0620(17) Uani 1 1 d . .
O1E O 0.2831(6) 0.5188(6) 0.2930(5) 0.069(2) Uani 1 1 d . .
O2A O 0.5985(6) 0.2833(5) 0.2172(5) 0.0585(16) Uani 1 1 d . .
O2B O 0.5277(6) 0.7242(5) 0.5928(4) 0.0501(15) Uani 1 1 d . .
O2C O 0.7113(5) 0.5162(5) 0.3476(5) 0.0564(16) Uani 1 1 d . .
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1B Nd1 O1E 75.8(2) . .
O1B Nd1 O1D 76.71(19) . .
O1E Nd1 O1D 76.9(2) . .
O1B Nd1 O1C 71.50(18) . .
O1E Nd1 O1C 74.4(2) . .
O1D Nd1 O1C 141.3(2) . .
O1B Nd1 O1A 145.96(19) . .
O1E Nd1 O1A 74.3(2) . .
O1D Nd1 O1A 81.2(2) . .
O1C Nd1 O1A 114.65(19) . .
O1B Nd1 O2B 135.47(17) . 2_666
O1E Nd1 O2B 116.7(2) . 2_666
O1D Nd1 O2B 145.9(2) . 2_666
O1C Nd1 O2B 71.73(18) . 2_666
O1A Nd1 O2B 73.82(19) . 2_666
O1B Nd1 O2A 141.11(19) . .
O1E Nd1 O2A 123.2(2) . .
O1D Nd1 O2A 75.9(2) . .
O1C Nd1 O2A 142.33(19) . .
O1A Nd1 O2A 52.97(19) . .
O2B Nd1 O2A 70.60(19) 2_666 .
O1B Nd1 O2C 73.86(19) . .
O1E Nd1 O2C 139.0(2) . .
O1D Nd1 O2C 69.8(2) . .
O1C Nd1 O2C 119.67(18) . .
O1A Nd1 O2C 121.72(19) . .
O2B Nd1 O2C 104.22(19) 2_666 .
O2A Nd1 O2C 71.09(19) . .
O1B Nd1 O1C 74.66(18) . 2_666
O1E Nd1 O1C 141.5(2) . 2_666
O1D Nd1 O1C 118.79(19) . 2_666
O1C Nd1 O1C 73.2(2) . 2_666
O1A Nd1 O1C 139.27(18) . 2_666
O2B Nd1 O1C 71.34(17) 2_666 2_666
O2A Nd1 O1C 95.26(19) . 2_666
O2C Nd1 O1C 50.67(17) . 2_666
O1B Nd1 C1A 154.3(2) . .
O1E Nd1 C1A 99.4(2) . .
O1D Nd1 C1A 77.6(2) . .
O1C Nd1 C1A 132.3(2) . .
O1A Nd1 C1A 26.9(2) . .
O2B Nd1 C1A 69.5(2) 2_666 .
O2A Nd1 C1A 26.1(2) . .
O2C Nd1 C1A 96.2(2) . .
O1C Nd1 C1A 117.7(2) 2_666 .
O1B Nd1 C1C 75.0(2) . 2_666
O1E Nd1 C1C 150.7(2) . 2_666
O1D Nd1 C1C 94.7(2) . 2_666
O1C Nd1 C1C 97.7(2) . 2_666
O1A Nd1 C1C 132.9(2) . 2_666
O2B Nd1 C1C 86.0(2) 2_666 2_666
O2A Nd1 C1C 80.3(2) . 2_666
O2C Nd1 C1C 25.18(19) . 2_666
O1C Nd1 C1C 25.72(19) 2_666 2_666
C1A Nd1 C1C 106.2(2) . 2_666
O1B Nd1 Nd1 68.83(13) . 2_666
O1E Nd1 Nd1 110.03(16) . 2_666
O1D Nd1 Nd1 141.21(14) . 2_666
O1C Nd1 Nd1 38.07(13) . 2_666
O1A Nd1 Nd1 137.62(14) . 2_666
O2B Nd1 Nd1 66.77(12) 2_666 2_666
O2A Nd1 Nd1 122.32(14) . 2_666
O2C Nd1 Nd1 83.64(13) . 2_666
O1C Nd1 Nd1 35.11(12) 2_666 2_666
C1A Nd1 Nd1 134.73(17) . 2_666
C1C Nd1 Nd1 60.02(18) 2_666 2_666
O2A C1A O1A 121.9(7) . .
O2A C1A C2A 121.0(8) . .
O1A C1A C2A 117.1(8) . .
O2A C1A Nd1 62.1(4) . .
O1A C1A Nd1 59.8(4) . .
C2A C1A Nd1 175.7(6) . .
O2B C1B O1B 126.3(7) . .
O2B C1B C2B 119.1(7) . .
O1B C1B C2B 114.5(7) . .
O2C C1C O1C 120.5(8) 2_666 .
O2C C1C C2C 118.0(7) 2_666 .
O1C C1C C2C 121.2(8) . .
O2C C1C Nd1 58.1(4) 2_666 2_666
O1C C1C Nd1 63.3(4) . 2_666
C2C C1C Nd1 164.8(6) . 2_666
C3A C2A C8A 117.9(8) . 2_655
C3A C2A C1A 122.2(8) . .
C8A C2A C1A 120.0(8) 2_655 .
C8B C2B C3B 121.0(7) 2_676 .
C8B C2B C1B 119.8(7) 2_676 .
C3B C2B C1B 118.9(7) . .
C3C C2C C8C 120.8(7) . 2_566
C3C C2C C1C 119.3(7) . .
C8C C2C C1C 119.8(7) 2_566 .
O1D C2D N3D 126.0(11) . .
O1E C2E N3E 125.1(13) . .
C2A C3A C8A 121.4(9) . .
C2A C3A C4A 122.1(9) . .
C8A C3A C4A 116.4(10) . .
C2B C3B C4B 122.6(8) . .
C2B C3B C8B 119.5(7) . .
C4B C3B C8B 117.9(8) . .
C2C C3C C8C 118.9(7) . .
C2C C3C C4C 121.8(8) . .
C8C C3C C4C 119.4(8) . .
C5A C4A C3A 122.6(10) . .
C5B C4B C3B 121.7(9) . .
C5C C4C C3C 120.4(9) . .
C4A C5A C6A 120.9(11) . .
C4B C5B C6B 120.3(10) . .
C4C C5C C6C 120.0(9) . .
C7A C6A C5A 118.5(11) . .
C7B C6B C5B 120.7(10) . .
C7C C6C C5C 121.3(9) . .
C6A C7A C8A 123.8(11) . .
C6B C7B C8B 121.1(9) . .
C6C C7C C8C 120.5(9) . .
C2A C8A C7A 121.8(9) 2_655 .
C2A C8A C3A 120.6(9) 2_655 .
C7A C8A C3A 117.6(10) . .
C2B C8B C7B 122.4(8) 2_676 .
C2B C8B C3B 119.4(7) 2_676 .
C7B C8B C3B 118.2(8) . .
C2C C8C C3C 120.3(7) 2_566 .
C2C C8C C7C 121.3(8) 2_566 .
C3C C8C C7C 118.4(8) . .
C2D N3D C5D 122.1(11) . .
C2D N3D C4D 118.6(10) . .
C5D N3D C4D 119.2(10) . .
C2E N3E C4E 123.1(14) . .
C2E N3E C5E 117.1(14) . .
C4E N3E C5E 119.7(11) . .
C1A O1A Nd1 93.3(5) . .
C1B O1B Nd1 139.2(5) . .
C1C O1C Nd1 154.9(5) . .
C1C O1C Nd1 91.0(5) . 2_666
Nd1 O1C Nd1 106.8(2) . 2_666
C2D O1D Nd1 124.4(6) . .
C2E O1E Nd1 141.7(8) . .
C1A O2A Nd1 91.8(5) . .
C1B O2B Nd1 138.2(5) . 2_666
C1C O2C Nd1 96.8(5) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1B 2.327(5) .
Nd1 O1E 2.366(7) .
Nd1 O1D 2.398(6) .
Nd1 O1C 2.421(6) .
Nd1 O1A 2.430(5) .
Nd1 O2B 2.436(5) 2_666
Nd1 O2A 2.481(5) .
Nd1 O2C 2.482(6) .
Nd1 O1C 2.595(5) 2_666
Nd1 C1A 2.806(8) .
Nd1 C1C 2.905(8) 2_666
Nd1 Nd1 4.029(2) 2_666
C1A O2A 1.235(9) .
C1A O1A 1.271(9) .
C1A C2A 1.460(11) .
C1B O2B 1.236(9) .
C1B O1B 1.268(8) .
C1B C2B 1.522(10) .
C1C O2C 1.244(9) 2_666
C1C O1C 1.261(9) .
C1C C2C 1.516(11) .
C1C Nd1 2.905(8) 2_666
C2A C3A 1.391(12) .
C2A C8A 1.413(12) 2_655
C2B C8B 1.374(10) 2_676
C2B C3B 1.394(11) .
C2C C3C 1.401(11) .
C2C C8C 1.402(11) 2_566
C2D O1D 1.224(11) .
C2D N3D 1.340(11) .
C2E O1E 1.209(13) .
C2E N3E 1.337(13) .
C3A C8A 1.452(13) .
C3A C4A 1.471(13) .
C3B C4B 1.429(11) .
C3B C8B 1.434(10) .
C3C C8C 1.423(11) .
C3C C4C 1.424(11) .
C4A C5A 1.349(14) .
C4B C5B 1.352(13) .
C4C C5C 1.370(12) .
C4D N3D 1.469(14) .
C4E N3E 1.431(17) .
C5A C6A 1.428(15) .
C5B C6B 1.401(14) .
C5C C6C 1.413(12) .
C5D N3D 1.451(14) .
C5E N3E 1.454(16) .
C6A C7A 1.370(14) .
C6B C7B 1.361(13) .
C6C C7C 1.357(12) .
C7A C8A 1.439(13) .
C7B C8B 1.428(11) .
C7C C8C 1.430(12) .
C8A C2A 1.413(12) 2_655
C8B C2B 1.374(10) 2_676
C8C C2C 1.402(11) 2_566
O1C Nd1 2.595(5) 2_666
O2B Nd1 2.436(5) 2_666
O2C C1C 1.245(9) 2_666
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 0.000 0.000 238 41 ' '
