#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316395.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_4316395
loop_
_publ_author_name
'Haiyan He'
'Daqiang Yuan'
'Huiqing Ma'
'Daofeng Sun'
'Guoqing Zhang'
'Hong-Cai Zhou'
_publ_section_title
;
 Control over Interpenetration in Lanthanide-Organic Frameworks: Synthetic
 Strategy and Gas-Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7605
_journal_page_last               7607
_journal_paper_doi               10.1021/ic100822s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C30 H26 Er N2 O6'
_chemical_formula_sum            'C30 H26 Er N2 O6'
_chemical_formula_weight         677.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.729(13)
_cell_angle_beta                 100.554(12)
_cell_angle_gamma                91.879(12)
_cell_formula_units_Z            2
_cell_length_a                   9.493(7)
_cell_length_b                   13.225(10)
_cell_length_c                   16.232(12)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.367
_cell_measurement_theta_min      2.3355
_cell_volume                     1850(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7868
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                3507
_reflns_number_total             5357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100822s_si_002_5.cif
_cod_data_source_block           Complex5
_cod_database_code               4316395
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.08229(5) 0.45609(4) 0.15517(3) 0.03779(19) Uani 1 1 d . . .
O1 O 0.1327(6) 0.4491(6) 0.0244(4) 0.0505(19) Uani 1 1 d . . .
O2 O 0.1235(6) 0.4851(5) -0.0986(4) 0.0425(17) Uani 1 1 d . . .
O3 O 0.1727(7) 0.2842(6) 0.1051(4) 0.0537(19) Uani 1 1 d . . .
O4 O -0.0573(7) 0.2878(6) 0.1032(5) 0.057(2) Uani 1 1 d . . .
O5 O -0.0523(6) 0.5016(6) 0.2722(4) 0.0475(18) Uani 1 1 d . . .
O6 O 0.1524(7) 0.4387(6) 0.2969(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.3464(8) 0.5149(8) 0.2024(5) 0.050(2) Uani 1 1 d D . .
N2 N 0.1456(8) 0.6532(7) 0.2396(5) 0.049(2) Uani 1 1 d D . .
C1 C 0.1903(9) 0.4733(8) -0.0312(6) 0.036(2) Uani 1 1 d . . .
C2 C 0.3525(9) 0.4867(9) -0.0143(6) 0.036(2) Uani 1 1 d . . .
C3 C 0.4240(10) 0.3947(9) -0.0418(6) 0.039(3) Uani 1 1 d . . .
C5 C 0.4240(10) 0.5924(9) 0.0277(6) 0.036(2) Uani 1 1 d . . .
C7 C 0.0439(13) 0.2308(9) 0.0843(7) 0.048(3) Uani 1 1 d . . .
C8 C 0.0223(10) 0.1117(9) 0.0410(7) 0.047(3) Uani 1 1 d . . .
C11 C -0.0238(10) 0.0629(9) -0.0522(6) 0.040(2) Uani 1 1 d . . .
C9 C 0.0454(10) 0.0481(9) 0.0944(6) 0.047(3) Uani 1 1 d . . .
C13 C 0.0399(10) 0.4733(9) 0.3224(6) 0.044(3) Uani 1 1 d . . .
C14 C 0.0202(10) 0.4889(9) 0.4159(6) 0.044(3) Uani 1 1 d . . .
C17 C 0.0919(10) 0.5780(9) 0.4897(7) 0.047(3) Uani 1 1 d . . .
C15 C -0.0704(10) 0.4076(9) 0.4247(6) 0.044(3) Uani 1 1 d . . .
C16 C -0.1458(13) 0.3121(10) 0.3413(7) 0.075(4) Uani 1 1 d . . .
H16A H -0.1152 0.3159 0.2880 0.113 Uiso 1 1 calc R . .
H16B H -0.2503 0.3144 0.3339 0.113 Uiso 1 1 calc R . .
H16C H -0.1211 0.2436 0.3478 0.113 Uiso 1 1 calc R . .
C18 C 0.1858(13) 0.6611(10) 0.4769(7) 0.078(4) Uani 1 1 d . . .
H18A H 0.1901 0.6373 0.4127 0.116 Uiso 1 1 calc R . .
H18B H 0.2831 0.6690 0.5133 0.116 Uiso 1 1 calc R . .
H18C H 0.1461 0.7316 0.4964 0.116 Uiso 1 1 calc R . .
C10 C 0.0943(12) 0.1029(9) 0.1960(7) 0.068(3) Uani 1 1 d . . .
H10A H 0.1021 0.1826 0.2140 0.102 Uiso 1 1 calc R . .
H10B H 0.1886 0.0810 0.2149 0.102 Uiso 1 1 calc R . .
H10C H 0.0241 0.0807 0.2252 0.102 Uiso 1 1 calc R . .
C12 C -0.0421(13) 0.1345(9) -0.1093(7) 0.067(3) Uani 1 1 d . . .
H12A H -0.0243 0.2120 -0.0689 0.101 Uiso 1 1 calc R . .
H12B H -0.1404 0.1189 -0.1459 0.101 Uiso 1 1 calc R . .
H12C H 0.0269 0.1179 -0.1494 0.101 Uiso 1 1 calc R . .
C4 C 0.3413(11) 0.2838(9) -0.0858(7) 0.056(3) Uani 1 1 d . . .
H4A H 0.4083 0.2282 -0.1013 0.084 Uiso 1 1 calc R . .
H4B H 0.2742 0.2788 -0.1411 0.084 Uiso 1 1 calc R . .
H4C H 0.2871 0.2713 -0.0439 0.084 Uiso 1 1 calc R . .
C6 C 0.3444(10) 0.6901(8) 0.0557(7) 0.052(3) Uani 1 1 d . . .
H6A H 0.2407 0.6668 0.0408 0.078 Uiso 1 1 calc R . .
H6B H 0.3644 0.7371 0.0236 0.078 Uiso 1 1 calc R . .
H6C H 0.3755 0.7311 0.1213 0.078 Uiso 1 1 calc R . .
C28 C 0.0495(13) 0.7244(10) 0.2608(7) 0.064(3) Uani 1 1 d D . .
H28 H -0.0496 0.6981 0.2363 0.077 Uiso 1 1 calc R . .
C27 C 0.0839(15) 0.8338(10) 0.3162(8) 0.076(4) Uani 1 1 d D . .
H27 H 0.0102 0.8799 0.3312 0.091 Uiso 1 1 calc R . .
C24 C 0.4813(14) 0.8450(12) 0.3511(10) 0.101(5) Uani 1 1 d D . .
H24 H 0.5111 0.9213 0.3810 0.121 Uiso 1 1 calc R . .
C23 C 0.5798(14) 0.7739(13) 0.3317(10) 0.098(5) Uani 1 1 d D . .
H23 H 0.6790 0.8010 0.3533 0.117 Uiso 1 1 calc R . .
C22 C 0.5426(11) 0.6622(11) 0.2813(7) 0.067(3) Uani 1 1 d D . .
C30 C 0.3932(10) 0.6228(10) 0.2518(6) 0.050(3) Uani 1 1 d D . .
C21 C 0.6416(11) 0.5868(12) 0.2591(9) 0.071(4) Uani 1 1 d D . .
H21 H 0.7420 0.6103 0.2787 0.086 Uiso 1 1 calc R . .
C20 C 0.5949(10) 0.4803(12) 0.2097(8) 0.068(4) Uani 1 1 d D . .
H20 H 0.6620 0.4285 0.1934 0.082 Uiso 1 1 calc R . .
C19 C 0.4445(9) 0.4463(9) 0.1822(6) 0.048(3) Uani 1 1 d D . .
H19 H 0.4131 0.3709 0.1477 0.058 Uiso 1 1 calc R . .
C29 C 0.2861(11) 0.6961(10) 0.2736(7) 0.050(3) Uani 1 1 d D . .
C25 C 0.3313(12) 0.8056(10) 0.3267(8) 0.064(3) Uani 1 1 d D . .
C26 C 0.2249(14) 0.8742(12) 0.3486(9) 0.085(4) Uani 1 1 d D . .
H26 H 0.2507 0.9494 0.3864 0.102 Uiso 1 1 calc R . .
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'
Er Er -0.2586 4.9576 '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
_geom_angle_publ_flag
O1 Er O2 80.7(2) . 2_565 ?
O1 Er O4 99.2(3) . . ?
O2 Er O4 84.8(2) 2_565 . ?
O1 Er O3 79.3(2) . . ?
O2 Er O3 131.1(2) 2_565 . ?
O4 Er O3 55.4(2) . . ?
O1 Er O6 150.0(2) . . ?
O2 Er O6 129.17(19) 2_565 . ?
O4 Er O6 87.8(3) . . ?
O3 Er O6 80.9(2) . . ?
O1 Er O5 155.4(2) . . ?
O2 Er O5 75.0(2) 2_565 . ?
O4 Er O5 82.8(2) . . ?
O3 Er O5 120.1(2) . . ?
O6 Er O5 54.2(2) . . ?
O1 Er N2 97.3(2) . . ?
O2 Er N2 81.5(2) 2_565 . ?
O4 Er N2 156.5(2) . . ?
O3 Er N2 145.1(3) . . ?
O6 Er N2 86.3(3) . . ?
O5 Er N2 75.4(2) . . ?
O1 Er N1 79.2(2) . . ?
O2 Er N1 138.5(3) 2_565 . ?
O4 Er N1 134.0(3) . . ?
O3 Er N1 79.6(3) . . ?
O6 Er N1 75.2(2) . . ?
O5 Er N1 117.1(2) . . ?
N2 Er N1 65.7(3) . . ?
O1 Er C13 175.8(3) . . ?
O2 Er C13 102.0(2) 2_565 . ?
O4 Er C13 84.4(3) . . ?
O3 Er C13 101.0(3) . . ?
O6 Er C13 27.2(2) . . ?
O5 Er C13 27.0(2) . . ?
N2 Er C13 80.0(3) . . ?
N1 Er C13 96.7(3) . . ?
O1 Er C7 88.4(3) . . ?
O2 Er C7 107.4(3) 2_565 . ?
O4 Er C7 26.9(3) . . ?
O3 Er C7 28.5(3) . . ?
O6 Er C7 84.8(3) . . ?
O5 Er C7 102.5(3) . . ?
N2 Er C7 170.2(3) . . ?
N1 Er C7 107.9(3) . . ?
C13 Er C7 93.8(3) . . ?
C1 O1 Er 160.4(6) . . ?
C1 O2 Er 143.7(5) . 2_565 ?
C7 O3 Er 92.5(6) . . ?
C7 O4 Er 95.6(6) . . ?
C13 O5 Er 92.7(5) . . ?
C13 O6 Er 93.1(5) . . ?
C19 N1 C30 117.9(8) . . ?
C19 N1 Er 123.1(7) . . ?
C30 N1 Er 119.0(6) . . ?
C28 N2 C29 115.3(10) . . ?
C28 N2 Er 124.0(8) . . ?
C29 N2 Er 120.6(7) . . ?
O2 C1 O1 124.6(8) . . ?
O2 C1 C2 117.7(8) . . ?
O1 C1 C2 117.7(7) . . ?
C3 C2 C5 122.7(8) . . ?
C3 C2 C1 119.0(9) . . ?
C5 C2 C1 118.2(8) . . ?
C2 C3 C5 118.9(9) . 2_665 ?
C2 C3 C4 120.2(9) . . ?
C5 C3 C4 120.9(9) 2_665 . ?
C2 C5 C3 118.3(8) . 2_665 ?
C2 C5 C6 121.7(8) . . ?
C3 C5 C6 120.0(10) 2_665 . ?
O4 C7 O3 116.4(9) . . ?
O4 C7 C8 122.7(10) . . ?
O3 C7 C8 120.9(9) . . ?
O4 C7 Er 57.4(5) . . ?
O3 C7 Er 59.1(5) . . ?
C8 C7 Er 176.4(7) . . ?
C11 C8 C9 121.0(10) . . ?
C11 C8 C7 119.1(9) . . ?
C9 C8 C7 119.9(9) . . ?
C9 C11 C8 120.3(9) 2 . ?
C9 C11 C12 119.7(9) 2 . ?
C8 C11 C12 119.8(10) . . ?
C11 C9 C8 118.7(9) 2 . ?
C11 C9 C10 121.1(9) 2 . ?
C8 C9 C10 120.2(10) . . ?
O6 C13 O5 120.0(8) . . ?
O6 C13 C14 120.4(8) . . ?
O5 C13 C14 119.4(8) . . ?
O6 C13 Er 59.7(4) . . ?
O5 C13 Er 60.3(4) . . ?
C14 C13 Er 177.0(8) . . ?
C17 C14 C15 122.2(8) . . ?
C17 C14 C13 120.1(9) . . ?
C15 C14 C13 117.7(9) . . ?
C15 C17 C14 119.3(9) 2_566 . ?
C15 C17 C18 120.4(10) 2_566 . ?
C14 C17 C18 120.1(9) . . ?
C17 C15 C14 118.4(9) 2_566 . ?
C17 C15 C16 121.9(9) 2_566 . ?
C14 C15 C16 119.6(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C28 C27 124.4(11) . . ?
N2 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C26 C27 C28 118.8(12) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C23 C24 C25 119.9(13) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C23 C22 122.8(12) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C22 C21 124.3(12) . . ?
C23 C22 C30 117.7(11) . . ?
C21 C22 C30 118.0(11) . . ?
N1 C30 C22 122.0(10) . . ?
N1 C30 C29 117.3(9) . . ?
C22 C30 C29 120.7(11) . . ?
C20 C21 C22 119.8(11) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C20 C19 119.5(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N1 C19 C20 122.8(10) . . ?
N1 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
N2 C29 C25 124.4(9) . . ?
N2 C29 C30 117.3(10) . . ?
C25 C29 C30 118.3(10) . . ?
C26 C25 C29 117.0(11) . . ?
C26 C25 C24 122.6(13) . . ?
C29 C25 C24 120.2(11) . . ?
C27 C26 C25 119.9(13) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
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
Er O1 2.231(6) . ?
Er O2 2.289(6) 2_565 ?
Er O4 2.330(7) . ?
Er O3 2.362(7) . ?
Er O6 2.373(6) . ?
Er O5 2.387(6) . ?
Er N2 2.446(9) . ?
Er N1 2.491(8) . ?
O1 C1 1.265(10) . ?
O2 C1 1.224(9) . ?
O3 C7 1.313(12) . ?
O4 C7 1.253(11) . ?
O5 C13 1.247(10) . ?
O6 C13 1.255(10) . ?
N1 C19 1.322(10) . ?
N1 C30 1.363(10) . ?
N2 C28 1.330(11) . ?
N2 C29 1.362(11) . ?
C1 C2 1.506(12) . ?
C2 C3 1.380(12) . ?
C2 C5 1.393(12) . ?
C3 C5 1.414(12) 2_665 ?
C3 C4 1.491(13) . ?
C5 C3 1.414(12) 2_665 ?
C5 C6 1.485(12) . ?
C7 C8 1.457(14) . ?
C8 C11 1.383(12) . ?
C8 C9 1.411(13) . ?
C11 C9 1.360(13) 2 ?
C11 C12 1.545(13) . ?
C9 C11 1.360(13) 2 ?
C9 C10 1.508(13) . ?
C13 C14 1.502(12) . ?
C14 C17 1.375(13) . ?
C14 C15 1.419(13) . ?
C17 C15 1.386(12) 2_566 ?
C17 C18 1.488(14) . ?
C15 C17 1.386(12) 2_566 ?
C15 C16 1.503(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 C27 1.381(12) . ?
C28 H28 0.9500 . ?
C27 C26 1.357(13) . ?
C27 H27 0.9500 . ?
C24 C23 1.342(13) . ?
C24 C25 1.431(13) . ?
C24 H24 0.9500 . ?
C23 C22 1.394(13) . ?
C23 H23 0.9500 . ?
C22 C21 1.388(12) . ?
C22 C30 1.425(12) . ?
C30 C29 1.428(11) . ?
C21 C20 1.348(12) . ?
C21 H21 0.9500 . ?
C20 C19 1.420(11) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C29 C25 1.387(12) . ?
C25 C26 1.386(13) . ?
C26 H26 0.9500 . ?
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 -0.045 0.002 0.478 713 253 ' '
