#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:12:49 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171093 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221647.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_7221647
loop_
_publ_author_name
'Nishio, Masaki'
'Motokawa, Natsuko'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Crystal-to-crystal transformation of fishnet-like layered compounds: a
 self-locking structure with position-variable intercalated molecules
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7618
_journal_paper_doi               10.1039/C5CE01260K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_sum            'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_weight         1876.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                74.962(8)
_cell_angle_beta                 87.263(9)
_cell_angle_gamma                79.420(8)
_cell_formula_units_Z            1
_cell_length_a                   10.1283(14)
_cell_length_b                   13.8996(13)
_cell_length_c                   14.2922(18)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.06
_cell_volume                     1910.1(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20757
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1061P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                6138
_reflns_number_total             8510
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01260k2.cif
_cod_data_source_block           Rh-TCNQ_anthracene_TCE
_cod_depositor_comments
'Adding full bibliography for 7221646--7221649.cif.'
_cod_database_code               7221647
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.51326(4) 0.04707(3) 0.55783(3) 0.02546(15) Uani 1 2 d .
Rh2 Rh 0.50948(4) 0.44496(3) 0.94637(3) 0.02482(15) Uani 1 2 d .
F1 F 0.0994(5) 0.2481(4) 0.4566(5) 0.111(2) Uani 1 2 d .
F2 F 0.0789(5) 0.1739(5) 0.3544(4) 0.0928(17) Uani 1 2 d .
F3 F 0.0347(5) 0.1107(5) 0.4982(5) 0.128(3) Uani 1 2 d .
F4 F 0.1861(4) -0.1448(4) 0.7068(3) 0.0781(14) Uani 1 2 d .
F5 F 0.3579(4) -0.2100(3) 0.7928(3) 0.0600(11) Uani 1 2 d .
F6 F 0.3074(7) -0.2772(4) 0.6875(4) 0.109(2) Uani 1 2 d .
F7 F 0.0302(4) 0.6026(4) 0.9739(4) 0.0798(14) Uani 1 2 d .
F8 F 0.0958(4) 0.7217(3) 0.8753(4) 0.0864(17) Uani 1 2 d .
F9 F 0.0825(5) 0.5930(6) 0.8313(5) 0.139(3) Uani 1 2 d .
F10 F 0.6373(4) 0.7120(3) 0.7058(2) 0.0470(9) Uani 1 2 d .
F11 F 0.6542(4) 0.7946(3) 0.8093(3) 0.0492(9) Uani 1 2 d .
F12 F 0.8054(4) 0.6683(3) 0.7996(3) 0.0687(12) Uani 1 2 d .
O1 O 0.3246(4) 0.1268(3) 0.5212(3) 0.0326(8) Uani 1 2 d .
O2 O 0.3015(4) 0.0405(3) 0.4118(3) 0.0352(8) Uani 1 2 d .
O3 O 0.4275(4) -0.0566(3) 0.6578(2) 0.0294(8) Uani 1 2 d .
O4 O 0.4027(4) -0.1449(3) 0.5497(3) 0.0296(8) Uani 1 2 d .
O5 O 0.3208(4) 0.5115(3) 0.8992(3) 0.0326(8) Uani 1 2 d .
O6 O 0.3030(4) 0.6162(3) 0.9987(3) 0.0326(8) Uani 1 2 d .
O7 O 0.5894(4) 0.5516(3) 0.8456(3) 0.0293(8) Uani 1 2 d .
O8 O 0.5723(4) 0.6548(2) 0.9471(3) 0.0261(7) Uani 1 2 d .
N1 N 0.5325(5) 0.1263(3) 0.6689(3) 0.0311(9) Uani 1 2 d .
N2 N 0.5210(5) 0.3366(3) 0.8573(3) 0.0356(10) Uani 1 2 d .
C1 C 0.2639(6) 0.1027(4) 0.4604(4) 0.0338(11) Uani 1 2 d .
C2 C 0.1174(6) 0.1601(5) 0.4426(5) 0.0444(14) Uani 1 2 d .
C3 C 0.3894(5) -0.1256(4) 0.6310(4) 0.0309(11) Uani 1 2 d .
C4 C 0.3098(7) -0.1939(4) 0.7062(4) 0.0424(14) Uani 1 2 d .
C5 C 0.2619(5) 0.5803(4) 0.9349(4) 0.0347(11) Uani 1 2 d .
C6 C 0.1157(6) 0.6245(5) 0.9020(5) 0.0473(15) Uani 1 2 d .
C7 C 0.6032(5) 0.6307(4) 0.8698(4) 0.0275(10) Uani 1 2 d .
C8 C 0.6753(6) 0.7032(4) 0.7953(4) 0.0334(11) Uani 1 2 d .
C9 C 0.5273(5) 0.1426(3) 0.7418(4) 0.0265(10) Uani 1 2 d .
C10 C 0.5184(5) 0.1587(3) 0.8372(3) 0.0268(10) Uani 1 2 d .
C11 C 0.5218(5) 0.2590(4) 0.8463(4) 0.0298(10) Uani 1 2 d .
C12 C 0.5083(5) 0.0794(4) 0.9176(3) 0.0270(10) Uani 1 2 d .
C13 C 0.4983(5) 0.0955(4) 1.0144(4) 0.0282(10) Uani 1 2 d .
C14 C 0.4915(5) 0.0191(3) 1.0919(4) 0.0274(10) Uani 1 2 d .
C15 C 0.1929(7) 0.2707(8) 0.7792(7) 0.081(3) Uani 1 2 d .
C16 C 0.1781(7) 0.2545(7) 0.8784(8) 0.077(2) Uani 1 2 d .
C17 C 0.1693(6) 0.1544(6) 0.9346(5) 0.0552(17) Uani 1 2 d .
C18 C 0.1536(6) 0.1310(6) 1.0352(6) 0.064(2) Uani 1 2 d .
C19 C 0.1541(6) 0.0304(6) 1.0879(6) 0.0582(18) Uani 1 2 d .
C20 C 0.1429(9) 0.0083(11) 1.1899(7) 0.097(3) Uani 1 2 d .
C21 C 0.1424(11) -0.0854(11) 1.2407(10) 0.104(3) Uani 1 2 d .
C22 C 0.1503(8) -0.1589(10) 1.1916(11) 0.117(4) Uani 1 2 d .
C23 C 0.1616(7) -0.1465(6) 1.0884(8) 0.074(2) Uani 1 2 d .
C24 C 0.1636(6) -0.0481(7) 1.0362(6) 0.068(2) Uani 1 2 d .
C25 C 0.1717(6) -0.0227(6) 0.9375(6) 0.0588(19) Uani 1 2 d .
C26 C 0.1774(6) 0.0733(6) 0.8849(5) 0.0522(16) Uani 1 2 d .
C27 C 0.1939(7) 0.1029(8) 0.7831(7) 0.075(3) Uani 1 2 d .
C28 C 0.1988(8) 0.1963(9) 0.7330(8) 0.083(3) Uani 1 2 d .
H13 H 0.49662 0.16148 1.02233 0.0339 Uiso 1 2 calc R
H14 H 0.48638 0.03112 1.15459 0.0329 Uiso 1 2 calc R
H15 H 0.19922 0.33694 0.74168 0.0969 Uiso 1 2 calc R
H16 H 0.17384 0.30839 0.90849 0.0924 Uiso 1 2 calc R
H18 H 0.14257 0.18327 1.06809 0.0766 Uiso 1 2 calc R
H20 H 0.13568 0.06106 1.22188 0.1170 Uiso 1 2 calc R
H21 H 0.13685 -0.10165 1.30941 0.1251 Uiso 1 2 calc R
H22 H 0.14807 -0.2256 1.22994 0.1402 Uiso 1 2 calc R
H23 H 0.16717 -0.2011 1.05904 0.0889 Uiso 1 2 calc R
H25 H 0.17351 -0.07396 0.90426 0.0706 Uiso 1 2 calc R
H27 H 0.20202 0.05214 0.74869 0.0899 Uiso 1 2 calc R
H28 H 0.20637 0.21146 0.66438 0.0998 Uiso 1 2 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 87.78(12) yes 2_656 .
Rh1 Rh1 O2 87.66(13) yes 2_656 2_656
Rh1 Rh1 O3 87.42(11) yes 2_656 .
Rh1 Rh1 O4 88.23(12) yes 2_656 2_656
Rh1 Rh1 N1 176.83(11) yes 2_656 .
O1 Rh1 O2 175.35(18) yes . 2_656
O1 Rh1 O3 88.04(14) yes . .
O1 Rh1 O4 91.74(14) yes . 2_656
O1 Rh1 N1 92.20(16) yes . .
O2 Rh1 O3 90.86(14) yes 2_656 .
O2 Rh1 O4 89.01(14) yes 2_656 2_656
O2 Rh1 N1 92.31(17) yes 2_656 .
O3 Rh1 O4 175.65(16) yes . 2_656
O3 Rh1 N1 89.41(16) yes . .
O4 Rh1 N1 94.93(16) yes 2_656 .
Rh2 Rh2 O5 88.29(12) yes 2_667 .
Rh2 Rh2 O6 87.58(12) yes 2_667 2_667
Rh2 Rh2 O7 88.03(12) yes 2_667 .
Rh2 Rh2 O8 88.06(11) yes 2_667 2_667
Rh2 Rh2 N2 175.81(11) yes 2_667 .
O5 Rh2 O6 175.83(17) yes . 2_667
O5 Rh2 O7 91.19(14) yes . .
O5 Rh2 O8 88.41(14) yes . 2_667
O5 Rh2 N2 91.80(17) yes . .
O6 Rh2 O7 89.25(14) yes 2_667 .
O6 Rh2 O8 90.88(14) yes 2_667 2_667
O6 Rh2 N2 92.28(17) yes 2_667 .
O7 Rh2 O8 176.09(16) yes . 2_667
O7 Rh2 N2 96.15(16) yes . .
O8 Rh2 N2 87.75(16) yes 2_667 .
Rh1 O1 C1 116.9(3) yes . .
Rh1 O2 C1 117.0(4) yes 2_656 .
Rh1 O3 C3 118.2(3) yes . .
Rh1 O4 C3 117.1(4) yes 2_656 .
Rh2 O5 C5 117.7(4) yes . .
Rh2 O6 C5 117.5(3) yes 2_667 .
Rh2 O7 C7 117.0(3) yes . .
Rh2 O8 C7 117.6(3) yes 2_667 .
Rh1 N1 C9 159.1(4) yes . .
Rh2 N2 C11 153.5(4) yes . .
O1 C1 O2 130.4(5) yes . .
O1 C1 C2 114.0(5) yes . .
O2 C1 C2 115.6(5) yes . .
F1 C2 F2 104.9(6) yes . .
F1 C2 F3 107.5(6) yes . .
F1 C2 C1 113.5(6) yes . .
F2 C2 F3 107.0(6) yes . .
F2 C2 C1 112.4(5) yes . .
F3 C2 C1 111.2(5) yes . .
O3 C3 O4 128.8(5) yes . .
O3 C3 C4 115.9(5) yes . .
O4 C3 C4 115.2(5) yes . .
F4 C4 F5 106.8(5) yes . .
F4 C4 F6 108.8(6) yes . .
F4 C4 C3 107.6(4) yes . .
F5 C4 F6 109.6(5) yes . .
F5 C4 C3 110.7(5) yes . .
F6 C4 C3 113.1(5) yes . .
O5 C5 O6 129.0(5) yes . .
O5 C5 C6 116.1(6) yes . .
O6 C5 C6 114.7(5) yes . .
F7 C6 F8 104.9(6) yes . .
F7 C6 F9 108.5(6) yes . .
F7 C6 C5 111.5(5) yes . .
F8 C6 F9 107.7(6) yes . .
F8 C6 C5 111.4(6) yes . .
F9 C6 C5 112.6(6) yes . .
O7 C7 O8 129.3(4) yes . .
O7 C7 C8 114.7(4) yes . .
O8 C7 C8 115.9(5) yes . .
F10 C8 F11 107.4(4) yes . .
F10 C8 F12 106.7(5) yes . .
F10 C8 C7 112.1(5) yes . .
F11 C8 F12 108.6(5) yes . .
F11 C8 C7 112.3(5) yes . .
F12 C8 C7 109.5(4) yes . .
N1 C9 C10 177.0(5) yes . .
C9 C10 C11 117.9(4) yes . .
C9 C10 C12 120.6(5) yes . .
C11 C10 C12 121.6(5) yes . .
N2 C11 C10 176.8(5) yes . .
C10 C12 C13 120.7(5) yes . .
C10 C12 C14 121.1(5) yes . 2_657
C13 C12 C14 118.2(4) yes . 2_657
C12 C13 C14 120.9(5) yes . .
C12 C14 C13 120.9(5) yes 2_657 .
C16 C15 C28 123.0(9) yes . .
C15 C16 C17 118.3(10) yes . .
C16 C17 C18 122.3(9) yes . .
C16 C17 C26 118.9(7) yes . .
C18 C17 C26 118.8(7) yes . .
C17 C18 C19 120.2(8) yes . .
C18 C19 C20 119.0(10) yes . .
C18 C19 C24 119.3(7) yes . .
C20 C19 C24 121.6(9) yes . .
C19 C20 C21 120.0(13) yes . .
C20 C21 C22 118.1(13) yes . .
C21 C22 C23 127.4(11) yes . .
C22 C23 C24 113.9(10) yes . .
C19 C24 C23 118.9(8) yes . .
C19 C24 C25 119.5(7) yes . .
C23 C24 C25 121.5(10) yes . .
C24 C25 C26 122.3(9) yes . .
C17 C26 C25 119.7(7) yes . .
C17 C26 C27 115.4(7) yes . .
C25 C26 C27 124.9(9) yes . .
C26 C27 C28 124.3(11) yes . .
C15 C28 C27 120.0(10) yes . .
C12 C13 H13 119.555 no . .
C14 C13 H13 119.545 no . .
C12 C14 H14 119.548 no 2_657 .
C13 C14 H14 119.553 no . .
C16 C15 H15 118.498 no . .
C28 C15 H15 118.501 no . .
C15 C16 H16 120.856 no . .
C17 C16 H16 120.858 no . .
C17 C18 H18 119.913 no . .
C19 C18 H18 119.907 no . .
C19 C20 H20 119.984 no . .
C21 C20 H20 119.992 no . .
C20 C21 H21 120.939 no . .
C22 C21 H21 120.957 no . .
C21 C22 H22 116.308 no . .
C23 C22 H22 116.310 no . .
C22 C23 H23 123.053 no . .
C24 C23 H23 123.052 no . .
C24 C25 H25 118.835 no . .
C26 C25 H25 118.834 no . .
C26 C27 H27 117.835 no . .
C28 C27 H27 117.838 no . .
C15 C28 H28 119.991 no . .
C27 C28 H28 119.986 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh1 Rh1 2.4105(7) yes 2_656
Rh1 O1 2.042(3) yes .
Rh1 O2 2.038(3) yes 2_656
Rh1 O3 2.036(3) yes .
Rh1 O4 2.038(3) yes 2_656
Rh1 N1 2.187(5) yes .
Rh2 Rh2 2.4102(7) yes 2_667
Rh2 O5 2.028(3) yes .
Rh2 O6 2.038(3) yes 2_667
Rh2 O7 2.037(3) yes .
Rh2 O8 2.033(3) yes 2_667
Rh2 N2 2.195(5) yes .
F1 C2 1.269(9) yes .
F2 C2 1.294(8) yes .
F3 C2 1.291(8) yes .
F4 C4 1.314(7) yes .
F5 C4 1.301(7) yes .
F6 C4 1.258(9) yes .
F7 C6 1.321(8) yes .
F8 C6 1.285(8) yes .
F9 C6 1.281(11) yes .
F10 C8 1.321(7) yes .
F11 C8 1.315(6) yes .
F12 C8 1.317(7) yes .
O1 C1 1.235(7) yes .
O2 C1 1.241(7) yes .
O3 C3 1.247(7) yes .
O4 C3 1.254(7) yes .
O5 C5 1.243(7) yes .
O6 C5 1.265(8) yes .
O7 C7 1.268(7) yes .
O8 C7 1.246(6) yes .
N1 C9 1.120(7) yes .
N2 C11 1.129(7) yes .
C1 C2 1.549(8) yes .
C3 C4 1.542(8) yes .
C5 C6 1.541(8) yes .
C7 C8 1.524(7) yes .
C9 C10 1.434(7) yes .
C10 C11 1.440(8) yes .
C10 C12 1.385(6) yes .
C12 C13 1.453(7) yes .
C12 C14 1.410(7) yes 2_657
C13 C14 1.330(6) yes .
C15 C16 1.382(14) yes .
C15 C28 1.355(18) yes .
C16 C17 1.430(11) yes .
C17 C18 1.398(11) yes .
C17 C26 1.468(12) yes .
C18 C19 1.405(11) yes .
C19 C20 1.413(13) yes .
C19 C24 1.456(14) yes .
C20 C21 1.318(19) yes .
C21 C22 1.37(2) yes .
C22 C23 1.441(19) yes .
C23 C24 1.382(11) yes .
C24 C25 1.364(12) yes .
C25 C26 1.362(10) yes .
C26 C27 1.417(11) yes .
C27 C28 1.318(15) yes .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C25 H25 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
F1 O1 2.623(6) no .
F1 O2 3.405(7) no .
F2 O1 3.387(6) no .
F2 O2 2.655(6) no .
F3 O1 3.026(7) no .
F3 O2 3.020(7) no .
F4 O3 2.909(6) no .
F4 O4 3.064(6) no .
F5 O3 2.656(5) no .
F5 O4 3.386(5) no .
F6 O3 3.421(7) no .
F6 O4 2.604(6) no .
F7 O5 3.230(5) no .
F7 O6 2.848(6) no .
F8 O5 3.310(5) no .
F8 O6 2.746(5) no .
F9 O5 2.588(6) no .
F9 O6 3.462(8) no .
F10 O7 2.681(5) no .
F10 O8 3.393(5) no .
F11 O7 3.462(5) no .
F11 O8 2.607(5) no .
F11 C13 3.439(7) no 2_667
F11 C14 3.341(6) no 2_667
F12 O7 2.909(6) no .
F12 O8 3.088(5) no .
O1 C3 3.405(6) no .
O1 C3 3.539(6) no 2_656
O2 C3 3.419(6) no .
O2 C3 3.518(7) no 2_656
O3 C1 3.385(6) no .
O3 C1 3.515(6) no 2_656
O4 C1 3.400(6) no .
O4 C1 3.522(7) no 2_656
O5 C7 3.517(7) no .
O5 C7 3.420(6) no 2_667
O6 C7 3.490(6) no .
O6 C7 3.441(5) no 2_667
O7 C5 3.488(6) no .
O7 C5 3.453(6) no 2_667
O8 C5 3.510(7) no .
O8 C5 3.426(5) no 2_667
O8 C11 3.494(7) no 2_667
O8 C13 3.592(6) no 2_667
N1 C11 3.489(8) no .
N1 C12 3.449(6) no .
N1 C14 3.514(6) no 2_657
N2 C9 3.498(7) no .
N2 C12 3.479(6) no .
N2 C13 3.557(6) no .
C1 C3 3.525(6) no .
C5 C7 3.592(6) no 2_667
C9 C14 2.843(6) no 2_657
C11 C13 2.881(6) no .
C12 C12 2.801(6) no 2_657
C13 C13 2.784(8) no 2_657
C14 C14 2.804(8) no 2_657
C15 C26 2.795(12) no .
C16 C27 2.768(16) no .
C17 C24 2.822(11) no .
C17 C28 2.800(13) no .
C18 C25 2.817(13) no .
C19 C22 2.671(15) no .
C19 C26 2.814(11) no .
C20 C23 2.866(19) no .
C21 C24 2.838(16) no .
F1 F10 3.477(7) no 2_666
F2 F4 2.989(7) no 2_556
F2 F10 3.500(7) no 2_666
F2 F11 3.504(6) no 2_666
F2 F12 3.037(7) no 2_666
F2 C8 3.585(7) no 2_666
F3 F3 3.267(10) no 2_556
F4 F2 2.989(7) no 2_556
F4 F8 2.859(6) no 1_545
F5 F8 3.063(6) no 1_545
F5 F10 3.157(5) no 1_545
F5 F11 3.035(6) no 1_545
F5 O6 3.384(5) no 1_545
F5 O8 3.150(5) no 1_545
F5 C5 3.368(7) no 1_545
F5 C7 3.044(6) no 1_545
F5 C8 3.218(7) no 1_545
F6 F8 3.352(8) no 1_545
F6 F9 3.436(9) no 1_545
F6 F10 3.337(8) no 1_545
F7 F7 2.926(8) no 2_567
F7 F12 3.290(6) no 1_455
F8 F4 2.859(6) no 1_565
F8 F5 3.063(6) no 1_565
F8 F6 3.352(8) no 1_565
F8 F12 3.449(7) no 1_455
F8 C4 3.298(8) no 1_565
F8 C18 3.370(9) no 2_567
F9 F6 3.436(9) no 1_565
F9 F12 2.824(6) no 1_455
F10 F1 3.477(7) no 2_666
F10 F2 3.500(7) no 2_666
F10 F5 3.157(5) no 1_565
F10 F6 3.337(8) no 1_565
F10 O1 3.482(5) no 2_666
F10 O2 3.568(5) no 2_666
F10 O3 3.438(5) no 1_565
F10 O4 3.324(5) no 1_565
F10 C1 3.290(6) no 2_666
F10 C3 3.077(6) no 1_565
F10 C4 3.335(7) no 1_565
F11 F2 3.504(6) no 2_666
F11 F5 3.035(6) no 1_565
F11 O2 3.453(5) no 2_666
F11 O3 3.263(5) no 1_565
F11 C18 3.484(10) no 2_667
F12 F2 3.037(7) no 2_666
F12 F7 3.290(6) no 1_655
F12 F8 3.449(7) no 1_655
F12 F9 2.824(6) no 1_655
F12 C6 3.415(8) no 1_655
O1 F10 3.482(5) no 2_666
O1 C28 3.523(12) no .
O2 F10 3.568(5) no 2_666
O2 F11 3.453(5) no 2_666
O3 F10 3.438(5) no 1_545
O3 F11 3.263(5) no 1_545
O4 F10 3.324(5) no 1_545
O6 F5 3.384(5) no 1_565
O8 F5 3.150(5) no 1_565
N1 C21 3.488(12) no 2_657
N1 C28 3.489(9) no .
C1 F10 3.290(6) no 2_666
C3 F10 3.077(6) no 1_545
C4 F8 3.298(8) no 1_545
C4 F10 3.335(7) no 1_545
C5 F5 3.368(7) no 1_565
C6 F12 3.415(8) no 1_455
C7 F5 3.044(6) no 1_565
C8 F2 3.585(7) no 2_666
C8 F5 3.218(7) no 1_565
C9 C21 3.299(12) no 2_657
C9 C22 3.507(12) no 2_657
C9 C27 3.519(9) no .
C9 C28 3.275(9) no .
C10 C15 3.419(8) no .
C10 C16 3.540(9) no .
C10 C22 3.361(10) no 2_657
C10 C23 3.420(9) no 2_657
C10 C28 3.523(10) no .
C11 C15 3.474(10) no .
C11 C16 3.499(9) no .
C11 C22 3.432(10) no 2_657
C11 C23 3.360(8) no 2_657
C12 C17 3.416(7) no .
C12 C19 3.486(7) no 2_657
C12 C24 3.347(8) no 2_657
C12 C26 3.424(8) no .
C13 C17 3.457(8) no .
C13 C18 3.445(8) no .
C13 C24 3.445(8) no 2_657
C13 C25 3.359(7) no 2_657
C14 C18 3.527(7) no .
C14 C19 3.395(8) no .
C14 C25 3.425(8) no 2_657
C14 C26 3.363(7) no 2_657
C15 C10 3.419(8) no .
C15 C11 3.474(10) no .
C16 C10 3.540(9) no .
C16 C11 3.499(9) no .
C17 C12 3.416(7) no .
C17 C13 3.457(8) no .
C17 C23 3.408(10) no 2_557
C18 F8 3.370(9) no 2_567
C18 F11 3.484(10) no 2_667
C18 C13 3.445(8) no .
C18 C14 3.527(7) no .
C19 C12 3.486(7) no 2_657
C19 C14 3.395(8) no .
C19 C25 3.361(9) no 2_557
C21 N1 3.488(12) no 2_657
C21 C9 3.299(12) no 2_657
C21 C27 3.498(14) no 2_557
C22 C9 3.507(12) no 2_657
C22 C10 3.361(10) no 2_657
C22 C11 3.432(10) no 2_657
C22 C26 3.443(11) no 2_557
C22 C27 3.453(11) no 2_557
C23 C10 3.420(9) no 2_657
C23 C11 3.360(8) no 2_657
C23 C17 3.408(10) no 2_557
C23 C26 3.430(9) no 2_557
C24 C12 3.347(8) no 2_657
C24 C13 3.445(8) no 2_657
C24 C24 3.437(9) no 2_557
C24 C25 3.389(8) no 2_557
C25 C13 3.359(7) no 2_657
C25 C14 3.425(8) no 2_657
C25 C19 3.361(9) no 2_557
C25 C24 3.389(8) no 2_557
C26 C12 3.424(8) no .
C26 C14 3.363(7) no 2_657
C26 C22 3.443(11) no 2_557
C26 C23 3.430(9) no 2_557
C27 C9 3.519(9) no .
C27 C21 3.498(14) no 2_557
C27 C22 3.453(11) no 2_557
C28 O1 3.523(12) no .
C28 N1 3.489(9) no .
C28 C9 3.275(9) no .
C28 C10 3.523(10) no .
F5 H13 3.3567 no 2_657
F5 H14 3.4289 no 2_657
F11 H13 2.9264 no 2_667
F11 H14 2.7334 no 2_667
O3 H14 2.9847 no 2_657
O8 H13 2.6634 no 2_667
N1 H14 2.9040 no 2_657
N2 H13 2.9556 no .
C7 H13 3.5826 no 2_667
C9 H14 2.5086 no 2_657
C10 H13 2.6545 no .
C10 H14 2.6191 no 2_657
C11 H13 2.5549 no .
C12 H13 3.2424 no 2_657
C12 H14 3.2825 no .
C13 H14 3.3198 no 2_657
C14 H13 3.3138 no 2_657
C15 H27 3.1627 no .
C16 H18 2.6653 no .
C16 H28 3.2554 no .
C17 H15 3.2712 no .
C17 H25 3.3062 no .
C17 H27 3.3005 no .
C18 H16 2.6897 no .
C18 H20 2.6013 no .
C19 H21 3.2358 no .
C19 H23 3.3275 no .
C19 H25 3.2950 no .
C20 H18 2.5974 no .
C20 H22 3.1426 no .
C21 H23 3.3681 no .
C22 H20 3.1739 no .
C23 H21 3.3637 no .
C23 H25 2.5688 no .
C24 H18 3.3305 no .
C24 H20 3.3594 no .
C24 H22 3.2155 no .
C25 H23 2.6393 no .
C25 H27 2.6532 no .
C26 H16 3.3636 no .
C26 H18 3.3316 no .
C26 H28 3.2690 no .
C27 H15 3.1614 no .
C27 H25 2.6514 no .
C28 H16 3.2570 no .
H13 H14 2.2672 no .
H15 H16 2.3228 no .
H15 H28 2.2833 no .
H16 H18 2.5304 no .
H18 H20 2.4110 no .
H20 H21 2.2811 no .
H21 H22 2.2809 no .
H22 H23 2.3805 no .
H23 H25 2.4536 no .
H25 H27 2.4903 no .
H27 H28 2.2370 no .
F1 H28 3.0942 no .
F2 H20 2.7357 no 1_554
F3 H21 3.1686 no 2_557
F4 H20 3.4521 no 2_557
F4 H25 3.2106 no .
F4 H27 2.9827 no .
F5 H25 3.0953 no .
F5 H27 3.5992 no .
F7 H16 2.9047 no 2_567
F7 H18 3.0890 no 2_567
F8 H18 2.7248 no 2_567
F8 H20 3.4753 no 2_567
F8 H23 3.2401 no 1_565
F8 H25 3.2124 no 1_565
F11 H18 2.8737 no 2_667
F11 H20 3.1249 no 2_667
F12 H18 3.2601 no 2_667
O1 H27 3.3947 no .
O1 H28 2.7388 no .
O2 H20 3.1824 no 1_554
O2 H21 3.4306 no 1_554
O3 H27 2.9418 no .
O5 H16 3.3963 no .
O6 H23 2.9705 no 1_565
O8 H16 3.5595 no 2_667
N1 H21 3.3240 no 2_657
N1 H28 3.2962 no .
N2 H23 3.4582 no 2_657
C1 H28 3.5953 no .
C3 H27 3.5585 no .
C4 H27 3.5919 no .
C6 H18 3.4762 no 2_567
C8 H18 3.5667 no 2_667
C9 H21 3.4198 no 2_657
C9 H28 3.3703 no .
C11 H15 3.5224 no .
C11 H16 3.5789 no .
C11 H22 3.4539 no 2_657
C11 H23 3.3639 no 2_657
C13 H25 3.5093 no 2_657
C17 H23 3.3517 no 2_557
C18 H13 3.5668 no .
C18 H23 3.4488 no 2_557
C18 H25 3.5621 no 2_557
C19 H14 3.5438 no .
C19 H25 3.2633 no 2_557
C20 H14 3.5515 no .
C20 H25 3.4080 no 2_557
C21 H27 3.4355 no 2_557
C25 H13 3.5444 no 2_657
C26 H14 3.5283 no 2_657
C27 H14 3.4567 no 2_657
C27 H22 3.5590 no 2_557
C28 H22 3.4922 no 2_557
H13 C18 3.5668 no .
H13 C25 3.5444 no 2_657
H13 H18 3.5858 no .
H13 H25 3.4530 no 2_657
H14 C19 3.5438 no .
H14 C20 3.5515 no .
H14 C26 3.5283 no 2_657
H14 C27 3.4567 no 2_657
H14 H27 3.3846 no 2_657
H15 C11 3.5224 no .
H16 F7 2.9047 no 2_567
H16 O5 3.3963 no .
H16 O8 3.5595 no 2_667
H16 C11 3.5789 no .
H18 F7 3.0890 no 2_567
H18 F8 2.7248 no 2_567
H18 F11 2.8737 no 2_667
H18 F12 3.2601 no 2_667
H18 C6 3.4762 no 2_567
H18 C8 3.5667 no 2_667
H18 H13 3.5858 no .
H20 F2 2.7357 no 1_556
H20 F4 3.4521 no 2_557
H20 F8 3.4753 no 2_567
H20 F11 3.1249 no 2_667
H20 O2 3.1824 no 1_556
H21 F3 3.1686 no 2_557
H21 O2 3.4306 no 1_556
H21 N1 3.3240 no 2_657
H21 C9 3.4198 no 2_657
H21 H27 3.4715 no 2_557
H22 C11 3.4539 no 2_657
H22 C27 3.5590 no 2_557
H22 C28 3.4922 no 2_557
H23 F8 3.2401 no 1_545
H23 O6 2.9705 no 1_545
H23 N2 3.4582 no 2_657
H23 C11 3.3639 no 2_657
H23 C17 3.3517 no 2_557
H23 C18 3.4488 no 2_557
H25 F4 3.2106 no .
H25 F5 3.0953 no .
H25 F8 3.2124 no 1_545
H25 C13 3.5093 no 2_657
H25 C18 3.5621 no 2_557
H25 C19 3.2633 no 2_557
H25 C20 3.4080 no 2_557
H25 H13 3.4530 no 2_657
H27 F4 2.9827 no .
H27 F5 3.5992 no .
H27 O1 3.3947 no .
H27 O3 2.9418 no .
H27 C3 3.5585 no .
H27 C4 3.5919 no .
H27 C21 3.4355 no 2_557
H27 H14 3.3846 no 2_657
H27 H21 3.4715 no 2_557
H28 F1 3.0942 no .
H28 O1 2.7388 no .
H28 N1 3.2962 no .
H28 C1 3.5953 no .
H28 C9 3.3703 no .
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 -0.053 0.500 0.500 468 38 ' '
