#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208402.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_7208402
loop_
_publ_author_name
'Nozaki, Tomonori'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Honeycomb frameworks with a very large mesh of 39 × 29 Å
 diameters stabilized by π-stacked coronene molecules
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5398
_journal_paper_doi               10.1039/c2ce25806d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C144 H96 N12 O24 Ru6'
_chemical_formula_sum            'C144 H96 N12 O24 Ru6'
_chemical_formula_weight         2984.83
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.198(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.686(3)
_cell_length_b                   28.643(4)
_cell_length_c                   19.816(3)
_cell_measurement_reflns_used    7788
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.09
_cell_volume                     10345(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9271
_refine_ls_number_restraints     57
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0708P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                5164
_reflns_number_total             9315
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           RuPhTPTcoronene
_cod_database_code               7208402
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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
Ru1 Ru -0.20780(2) 0.278752(13) 0.02472(3) 0.03442(16) Uani 1.0 8 d .
Ru2 Ru 0.44043(3) 0.5000 0.46012(4) 0.0382(2) Uani 1.0 4 d .
O1 O -0.27751(19) 0.30655(11) 0.0697(2) 0.0397(10) Uani 1.0 8 d .
O2 O -0.35979(18) 0.24997(12) 0.0225(2) 0.0407(10) Uani 1.0 8 d .
O3 O -0.15954(19) 0.23782(11) 0.11548(19) 0.0388(10) Uani 1.0 8 d .
O4 O -0.24181(19) 0.18113(11) 0.0670(2) 0.0409(10) Uani 1.0 8 d .
O5 O 0.4763(3) 0.5000 0.3743(3) 0.0424(14) Uani 1.0 4 d .
O6 O 0.5944(3) 0.5000 0.4545(3) 0.0474(15) Uani 1.0 4 d .
O7 O 0.4416(2) 0.42803(12) 0.4626(2) 0.0482(11) Uani 1.0 8 d .
N1 N -0.1299(2) 0.33812(13) 0.0836(3) 0.0337(11) Uani 1.0 8 d .
N2 N -0.0459(3) 0.5000 0.1492(3) 0.0373(17) Uani 1.0 4 d .
N3 N 0.0609(3) 0.45806(14) 0.2215(3) 0.0399(12) Uani 1.0 8 d .
N4 N 0.3195(3) 0.5000 0.3790(4) 0.0455(19) Uani 1.0 4 d .
C1 C -0.3376(3) 0.28719(17) 0.0592(4) 0.0403(15) Uani 1.0 8 d .
C2 C -0.3850(4) 0.30757(19) 0.0954(4) 0.0522(17) Uani 1.0 8 d .
C3 C -0.3611(5) 0.3482(3) 0.1370(5) 0.092(3) Uani 1.0 8 d .
C4 C -0.4029(6) 0.3686(3) 0.1711(6) 0.122(4) Uani 1.0 8 d .
C5 C -0.4700(5) 0.3477(3) 0.1645(6) 0.108(4) Uani 1.0 8 d .
C6 C -0.4935(4) 0.3069(3) 0.1254(5) 0.071(3) Uani 1.0 8 d .
C7 C -0.4489(4) 0.2872(2) 0.0930(4) 0.0589(19) Uani 1.0 8 d .
C8 C -0.1848(3) 0.19744(17) 0.1175(3) 0.0380(14) Uani 1.0 8 d .
C9 C -0.1455(3) 0.16807(18) 0.1820(4) 0.0446(15) Uani 1.0 8 d .
C10 C -0.0953(4) 0.1883(3) 0.2440(4) 0.065(2) Uani 1.0 8 d .
C11 C -0.0566(5) 0.1607(3) 0.3036(4) 0.086(3) Uani 1.0 8 d .
C12 C -0.0691(5) 0.1134(3) 0.3009(5) 0.091(3) Uani 1.0 8 d .
C13 C -0.1207(4) 0.0929(3) 0.2389(5) 0.080(3) Uani 1.0 8 d .
C14 C -0.1599(3) 0.1203(2) 0.1799(4) 0.0553(18) Uani 1.0 8 d .
C15 C -0.1589(3) 0.38050(16) 0.0637(4) 0.0430(16) Uani 1.0 8 d .
C16 C -0.1213(3) 0.42027(17) 0.0936(4) 0.0475(17) Uani 1.0 8 d .
C17 C -0.0496(3) 0.41667(16) 0.1459(3) 0.0341(14) Uani 1.0 8 d .
C18 C -0.0221(3) 0.37349(18) 0.1655(4) 0.0456(16) Uani 1.0 8 d .
C19 C -0.0628(3) 0.33537(17) 0.1342(3) 0.0419(15) Uani 1.0 8 d .
C20 C -0.0089(3) 0.46037(16) 0.1742(3) 0.0364(14) Uani 1.0 8 d .
C21 C 0.0932(4) 0.5000 0.2442(4) 0.037(2) Uani 1.0 4 d .
C22 C 0.1708(4) 0.5000 0.2910(4) 0.041(2) Uani 1.0 4 d .
C23 C 0.2090(3) 0.54115(17) 0.3132(4) 0.0504(18) Uani 1.0 8 d .
C24 C 0.2830(3) 0.53999(17) 0.3586(4) 0.0508(18) Uani 1.0 8 d .
C25 C 0.5453(6) 0.5000 0.3915(6) 0.058(3) Uani 1.0 4 d .
C26 C 0.5690(7) 0.5000 0.3269(7) 0.084(3) Uani 1.0 4 d .
C27 C 0.5293(8) 0.5000 0.2596(8) 0.115(4) Uani 1.0 4 d .
C28 C 0.5567(9) 0.5000 0.2049(8) 0.130(4) Uani 1.0 4 d .
C29 C 0.6211(10) 0.5000 0.2155(9) 0.140(4) Uani 1.0 4 d .
C30 C 0.6726(9) 0.5000 0.2860(9) 0.152(4) Uani 1.0 4 d .
C31 C 0.6421(9) 0.5000 0.3408(9) 0.141(4) Uani 1.0 4 d .
C32 C 0.5000 0.4072(3) 0.5000 0.045(3) Uani 1.0 4 d .
C33 C 0.5000 0.3554(3) 0.5000 0.057(3) Uani 1.0 4 d .
C34 C 0.5658(4) 0.3313(3) 0.5243(5) 0.085(3) Uani 1.0 8 d .
C35 C 0.5647(6) 0.2813(3) 0.5234(7) 0.139(5) Uani 1.0 8 d .
C36 C 0.5000 0.2579(4) 0.5000 0.136(7) Uani 1.0 4 d .
C37 C 0.0349(3) 0.37258(18) 0.0254(4) 0.0492(17) Uani 1.0 8 d .
C38 C 0.0732(3) 0.41407(18) 0.0527(4) 0.0420(15) Uani 1.0 8 d .
C39 C 0.1468(3) 0.41532(19) 0.1041(4) 0.0487(17) Uani 1.0 8 d .
C40 C 0.1808(3) 0.4565(2) 0.1269(4) 0.0504(17) Uani 1.0 8 d .
C41 C 0.1460(4) 0.5000 0.1020(5) 0.041(2) Uani 1.0 4 d .
C42 C 0.0741(4) 0.5000 0.0498(4) 0.039(2) Uani 1.0 4 d .
C43 C 0.0371(3) 0.45711(16) 0.0259(3) 0.0392(15) Uani 1.0 8 d .
H3 H -0.3156 0.3619 0.1418 0.1104 Uiso 1.0 8 calc R
H4 H -0.3868 0.3965 0.1986 0.1462 Uiso 1.0 8 calc R
H5 H -0.4995 0.3619 0.1873 0.1299 Uiso 1.0 8 calc R
H6 H -0.5387 0.2927 0.1209 0.0853 Uiso 1.0 8 calc R
H7 H -0.4633 0.2584 0.0679 0.0706 Uiso 1.0 8 calc R
H10 H -0.0872 0.2210 0.2459 0.0778 Uiso 1.0 8 calc R
H11 H -0.0216 0.1744 0.3462 0.1033 Uiso 1.0 8 calc R
H12 H -0.0423 0.0944 0.3416 0.1088 Uiso 1.0 8 calc R
H13 H -0.1289 0.0602 0.2373 0.0954 Uiso 1.0 8 calc R
H14 H -0.1964 0.1068 0.1381 0.0664 Uiso 1.0 8 calc R
H15 H -0.2071 0.3830 0.0277 0.0516 Uiso 1.0 8 calc R
H16 H -0.1434 0.4500 0.0792 0.0570 Uiso 1.0 8 calc R
H18 H 0.0260 0.3697 0.2013 0.0547 Uiso 1.0 8 calc R
H19 H -0.0423 0.3053 0.1492 0.0503 Uiso 1.0 8 calc R
H23 H 0.1850 0.5702 0.2977 0.0605 Uiso 1.0 8 calc R
H24 H 0.3081 0.5686 0.3755 0.0610 Uiso 1.0 8 calc R
H27 H 0.4775 0.5000 0.2459 0.1379 Uiso 1.0 4 calc R
H28 H 0.5227 0.5000 0.1558 0.1560 Uiso 1.0 4 calc R
H29 H 0.6365 0.5000 0.1755 0.1675 Uiso 1.0 4 calc R
H30 H 0.7239 0.5000 0.2970 0.1829 Uiso 1.0 4 calc R
H31 H 0.6751 0.5000 0.3903 0.1688 Uiso 1.0 4 calc R
H34 H 0.6111 0.3477 0.5412 0.1018 Uiso 1.0 8 calc R
H35 H 0.6096 0.2645 0.5394 0.1669 Uiso 1.0 8 calc R
H36 H 0.5000 0.2247 0.5000 0.1631 Uiso 1.0 4 calc R
H37 H 0.0584 0.3436 0.0430 0.0590 Uiso 1.0 8 calc R
H39 H 0.1721 0.3870 0.1225 0.0585 Uiso 1.0 8 calc R
H40 H 0.2300 0.4564 0.1611 0.0604 Uiso 1.0 8 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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.21(9) yes 7_455 .
Ru1 Ru1 O2 90.41(10) yes 7_455 7_455
Ru1 Ru1 O3 89.13(9) yes 7_455 .
Ru1 Ru1 O4 89.66(9) yes 7_455 7_455
Ru1 Ru1 N1 173.27(14) yes 7_455 .
O1 Ru1 O2 178.48(13) yes . 7_455
O1 Ru1 O3 90.30(16) yes . .
O1 Ru1 O4 89.35(16) yes . 7_455
O1 Ru1 N1 85.41(16) yes . .
O2 Ru1 O3 90.31(16) yes 7_455 .
O2 Ru1 O4 90.01(16) yes 7_455 7_455
O2 Ru1 N1 96.00(16) yes 7_455 .
O3 Ru1 O4 178.75(14) yes . 7_455
O3 Ru1 N1 88.78(14) yes . .
O4 Ru1 N1 92.39(14) yes 7_455 .
Ru2 Ru2 O5 89.35(14) yes 2_656 .
Ru2 Ru2 O6 90.29(14) yes 2_656 2_656
Ru2 Ru2 O7 89.12(10) yes 2_656 .
Ru2 Ru2 O7 89.12(10) yes 2_656 4_565
Ru2 Ru2 N4 179.9(3) yes 2_656 .
O5 Ru2 O6 179.6(2) yes . 2_656
O5 Ru2 O7 90.88(14) yes . .
O5 Ru2 O7 90.88(14) yes . 4_565
O5 Ru2 N4 90.6(3) yes . .
O6 Ru2 O7 89.11(14) yes 2_656 .
O6 Ru2 O7 89.11(14) yes 2_656 4_565
O6 Ru2 N4 89.8(3) yes 2_656 .
O7 Ru2 O7 177.49(16) yes . 4_565
O7 Ru2 N4 90.88(10) yes . .
O7 Ru2 N4 90.88(10) yes 4_565 .
Ru1 O1 C1 120.0(4) yes . .
Ru1 O2 C1 116.8(4) yes 7_455 .
Ru1 O3 C8 119.5(3) yes . .
Ru1 O4 C8 118.4(4) yes 7_455 .
Ru2 O5 C25 116.2(7) yes . .
Ru2 O6 C25 116.6(8) yes 2_656 .
Ru2 O7 C32 119.1(4) yes . .
Ru1 N1 C15 113.3(3) yes . .
Ru1 N1 C19 128.7(4) yes . .
C15 N1 C19 118.0(4) yes . .
C20 N2 C20 116.0(5) yes . 4_565
C20 N3 C21 114.6(5) yes . .
Ru2 N4 C24 120.4(3) yes . .
Ru2 N4 C24 120.4(3) yes . 4_565
C24 N4 C24 118.7(5) yes . 4_565
O1 C1 O2 124.6(7) yes . .
O1 C1 C2 118.0(5) yes . .
O2 C1 C2 117.4(6) yes . .
C1 C2 C3 118.4(7) yes . .
C1 C2 C7 123.2(6) yes . .
C3 C2 C7 118.3(8) yes . .
C2 C3 C4 120.8(8) yes . .
C3 C4 C5 119.1(8) yes . .
C4 C5 C6 121.1(10) yes . .
C5 C6 C7 117.7(8) yes . .
C2 C7 C6 123.0(6) yes . .
O3 C8 O4 123.3(5) yes . .
O3 C8 C9 117.6(5) yes . .
O4 C8 C9 119.1(5) yes . .
C8 C9 C10 119.7(5) yes . .
C8 C9 C14 119.8(5) yes . .
C10 C9 C14 120.4(6) yes . .
C9 C10 C11 119.9(6) yes . .
C10 C11 C12 119.8(6) yes . .
C11 C12 C13 120.5(7) yes . .
C12 C13 C14 119.9(7) yes . .
C9 C14 C13 119.4(6) yes . .
N1 C15 C16 122.0(5) yes . .
C15 C16 C17 119.2(5) yes . .
C16 C17 C18 117.6(5) yes . .
C16 C17 C20 117.9(4) yes . .
C18 C17 C20 124.5(5) yes . .
C17 C18 C19 120.2(5) yes . .
N1 C19 C18 123.1(5) yes . .
N2 C20 N3 124.8(5) yes . .
N2 C20 C17 115.9(4) yes . .
N3 C20 C17 119.3(4) yes . .
N3 C21 N3 125.1(6) yes . 4_565
N3 C21 C22 117.3(3) yes . .
N3 C21 C22 117.3(3) yes 4_565 .
C21 C22 C23 121.2(4) yes . .
C21 C22 C23 121.2(4) yes . 4_565
C23 C22 C23 117.6(6) yes . 4_565
C22 C23 C24 119.8(5) yes . .
N4 C24 C23 122.0(5) yes . .
O5 C25 O6 127.6(12) yes . .
O5 C25 C26 114.3(9) yes . .
O6 C25 C26 118.1(11) yes . .
C25 C26 C27 128.6(14) yes . .
C25 C26 C31 117.9(12) yes . .
C27 C26 C31 113.5(17) yes . .
C26 C27 C28 123.9(15) yes . .
C27 C28 C29 124.1(15) yes . .
C28 C29 C30 120(2) yes . .
C29 C30 C31 114.3(17) yes . .
C26 C31 C30 124.3(14) yes . .
O7 C32 O7 123.4(8) yes . 2_656
O7 C32 C33 118.3(4) yes . .
O7 C32 C33 118.3(4) yes 2_656 .
C32 C33 C34 119.9(5) yes . .
C32 C33 C34 119.9(5) yes . 2_656
C34 C33 C34 120.2(8) yes . 2_656
C33 C34 C35 119.1(8) yes . .
C34 C35 C36 120.4(9) yes . .
C35 C36 C35 120.7(10) yes . 2_656
C37 C37 C38 122.0(5) yes 2_555 .
C37 C38 C39 123.4(5) yes . .
C37 C38 C43 118.1(5) yes . .
C39 C38 C43 118.4(5) yes . .
C38 C39 C40 120.3(5) yes . .
C39 C40 C41 122.7(5) yes . .
C40 C41 C40 123.0(6) yes . 4_565
C40 C41 C42 118.5(4) yes . .
C40 C41 C42 118.5(4) yes 4_565 .
C41 C42 C43 119.7(3) yes . .
C41 C42 C43 119.7(3) yes . 4_565
C43 C42 C43 120.4(6) yes . 4_565
C38 C43 C42 120.4(5) yes . .
C38 C43 C43 119.9(5) yes . 2_555
C42 C43 C43 119.7(5) yes . 2_555
C2 C3 H3 119.595 no . .
C4 C3 H3 119.602 no . .
C3 C4 H4 120.476 no . .
C5 C4 H4 120.473 no . .
C4 C5 H5 119.457 no . .
C6 C5 H5 119.485 no . .
C5 C6 H6 121.135 no . .
C7 C6 H6 121.138 no . .
C2 C7 H7 118.515 no . .
C6 C7 H7 118.529 no . .
C9 C10 H10 120.071 no . .
C11 C10 H10 120.052 no . .
C10 C11 H11 120.117 no . .
C12 C11 H11 120.086 no . .
C11 C12 H12 119.737 no . .
C13 C12 H12 119.733 no . .
C12 C13 H13 120.068 no . .
C14 C13 H13 120.076 no . .
C9 C14 H14 120.292 no . .
C13 C14 H14 120.291 no . .
N1 C15 H15 119.008 no . .
C16 C15 H15 119.039 no . .
C15 C16 H16 120.407 no . .
C17 C16 H16 120.406 no . .
C17 C18 H18 119.911 no . .
C19 C18 H18 119.919 no . .
N1 C19 H19 118.465 no . .
C18 C19 H19 118.458 no . .
C22 C23 H23 120.120 no . .
C24 C23 H23 120.071 no . .
N4 C24 H24 119.013 no . .
C23 C24 H24 119.027 no . .
C26 C27 H27 118.030 no . .
C28 C27 H27 118.038 no . .
C27 C28 H28 118.047 no . .
C29 C28 H28 117.852 no . .
C28 C29 H29 120.099 no . .
C30 C29 H29 120.014 no . .
C29 C30 H30 122.846 no . .
C31 C30 H30 122.894 no . .
C26 C31 H31 117.917 no . .
C30 C31 H31 117.750 no . .
C33 C34 H34 120.449 no . .
C35 C34 H34 120.454 no . .
C34 C35 H35 119.775 no . .
C36 C35 H35 119.781 no . .
C35 C36 H36 119.647 no . .
C35 C36 H36 119.647 no 2_656 .
C37 C37 H37 119.002 no 2_555 .
C38 C37 H37 119.000 no . .
C38 C39 H39 119.865 no . .
C40 C39 H39 119.852 no . .
C39 C40 H40 118.673 no . .
C41 C40 H40 118.660 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
Ru1 Ru1 2.2811(6) yes 7_455
Ru1 O1 2.058(5) yes .
Ru1 O2 2.065(5) yes 7_455
Ru1 O3 2.054(4) yes .
Ru1 O4 2.061(4) yes 7_455
Ru1 N1 2.292(4) yes .
Ru2 Ru2 2.2799(8) yes 2_656
Ru2 O5 2.073(7) yes .
Ru2 O6 2.052(7) yes 2_656
Ru2 O7 2.062(4) yes .
Ru2 O7 2.062(4) yes 4_565
Ru2 N4 2.315(6) yes .
O1 C1 1.250(7) yes .
O2 C1 1.271(6) yes .
O3 C8 1.266(7) yes .
O4 C8 1.277(6) yes .
O5 C25 1.269(13) yes .
O6 C25 1.257(11) yes .
O7 C32 1.259(6) yes .
N1 C15 1.336(6) yes .
N1 C19 1.325(6) yes .
N2 C20 1.338(6) yes .
N2 C20 1.338(6) yes 4_565
N3 C20 1.341(6) yes .
N3 C21 1.354(5) yes .
N4 C24 1.331(6) yes .
N4 C24 1.331(6) yes 4_565
C1 C2 1.495(11) yes .
C2 C3 1.401(10) yes .
C2 C7 1.370(10) yes .
C3 C4 1.376(16) yes .
C4 C5 1.411(15) yes .
C5 C6 1.381(11) yes .
C6 C7 1.389(12) yes .
C8 C9 1.480(8) yes .
C9 C10 1.381(8) yes .
C9 C14 1.394(8) yes .
C10 C11 1.384(9) yes .
C11 C12 1.375(11) yes .
C12 C13 1.394(10) yes .
C13 C14 1.376(9) yes .
C15 C16 1.366(7) yes .
C16 C17 1.404(7) yes .
C17 C18 1.347(7) yes .
C17 C20 1.478(7) yes .
C18 C19 1.358(7) yes .
C21 C22 1.457(10) yes .
C22 C23 1.378(6) yes .
C22 C23 1.378(6) yes 4_565
C23 C24 1.393(8) yes .
C25 C26 1.52(2) yes .
C26 C27 1.266(18) yes .
C26 C31 1.36(3) yes .
C27 C28 1.38(3) yes .
C28 C29 1.20(3) yes .
C29 C30 1.38(2) yes .
C30 C31 1.43(3) yes .
C32 C33 1.484(13) yes .
C33 C34 1.384(9) yes .
C33 C34 1.384(9) yes 2_656
C34 C35 1.431(11) yes .
C35 C36 1.358(12) yes .
C37 C37 1.364(7) yes 2_555
C37 C38 1.401(8) yes .
C38 C39 1.423(7) yes .
C38 C43 1.422(7) yes .
C39 C40 1.347(8) yes .
C40 C41 1.417(7) yes .
C41 C42 1.403(10) yes .
C42 C43 1.415(6) yes .
C42 C43 1.415(6) yes 4_565
C43 C43 1.433(7) yes 2_555
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
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 .
C19 H19 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C27 H27 0.951 no .
C28 H28 0.950 no .
C29 H29 0.949 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C39 H39 0.950 no .
C40 H40 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
O1 C3 2.752(11) no .
O1 C8 3.562(6) no .
O1 C8 3.500(8) no 7_455
O1 C15 3.188(7) no .
O2 C7 2.831(9) no .
O2 C8 3.573(6) no .
O2 C8 3.548(8) no 7_455
O3 C1 3.546(7) no .
O3 C1 3.513(8) no 7_455
O3 C10 2.770(7) no .
O3 C19 3.322(7) no .
O4 C1 3.547(7) no .
O4 C1 3.531(9) no 7_455
O4 C14 2.813(7) no .
O4 C15 3.134(6) no 7_455
O5 C27 2.84(2) no .
O5 C31 3.57(2) no .
O5 C32 3.551(8) no .
O6 C27 3.580(16) no .
O6 C31 2.75(3) no .
O6 C32 3.549(8) no .
O7 C24 3.157(6) no 4_565
O7 C25 3.546(12) no .
O7 C25 3.480(11) no 2_656
O7 C34 3.591(8) no .
O7 C34 2.792(8) no 2_656
N1 C17 2.759(6) no .
N2 N3 2.375(6) no 4_565
N2 C16 2.720(6) no .
N2 C16 2.720(6) no 4_565
N2 C17 2.388(5) no 4_565
N2 C21 2.673(8) no .
N3 C18 2.898(7) no .
N3 C20 2.693(6) no 4_565
N3 C23 2.793(7) no 4_565
N4 C22 2.784(9) no .
N4 C23 2.383(7) no 4_565
C2 C5 2.779(14) no .
C3 C6 2.792(12) no .
C4 C7 2.755(11) no .
C9 C12 2.755(9) no .
C10 C13 2.771(10) no .
C11 C14 2.777(9) no .
C15 C18 2.694(7) no .
C16 C19 2.681(7) no .
C22 C24 2.397(8) no 4_565
C23 C24 2.709(7) no 4_565
C26 C29 2.76(3) no .
C27 C30 2.67(3) no .
C28 C31 2.58(2) no .
C33 C35 2.427(12) no 2_656
C33 C36 2.793(15) no .
C34 C35 2.777(12) no 2_656
C37 C43 2.796(7) no 2_555
C38 C38 2.849(7) no 2_555
C38 C41 2.830(6) no .
C39 C42 2.815(7) no .
C40 C43 2.780(7) no .
C42 C42 2.838(10) no 2_555
Ru2 O7 3.050(4) no 3_666
Ru2 C32 2.892(8) no 3_666
O3 C6 3.446(9) no 8_555
O5 C12 3.532(8) no 5_555
O5 C12 3.532(8) no 8_555
O5 C32 3.551(8) no 3_666
O6 O7 2.886(7) no 3_666
O6 C32 3.549(8) no 3_666
O7 C12 3.348(10) no 8_555
N1 C37 3.491(9) no 2_555
N3 C39 3.570(9) no .
N3 C40 3.525(10) no .
N3 C41 3.586(12) no .
C5 C10 3.545(15) no 8_455
C6 O3 3.446(9) no 8_455
C7 C7 3.468(10) no 2_455
C10 C5 3.545(15) no 8_555
C11 C34 3.491(13) no 7_556
C12 O5 3.532(8) no 5_445
C12 O7 3.348(10) no 8_455
C15 C37 3.519(10) no 2_555
C15 C38 3.468(10) no 2_555
C15 C39 3.566(10) no 2_555
C16 C38 3.377(10) no 2_555
C16 C43 3.527(10) no 2_555
C17 C38 3.556(10) no .
C18 C37 3.364(11) no .
C19 C37 3.552(10) no .
C19 C37 3.571(10) no 2_555
C20 C43 3.386(10) no .
C21 C40 3.599(12) no .
C21 C40 3.599(12) no 4_565
C21 C41 3.352(14) no .
C22 C40 3.556(11) no .
C22 C40 3.556(11) no 4_565
C22 C41 3.589(13) no .
C23 C40 3.520(10) no 4_565
C25 O7 3.480(11) no 3_666
C34 C11 3.491(13) no 7_556
C37 N1 3.491(9) no 2_555
C37 C15 3.519(10) no 2_555
C37 C18 3.364(11) no .
C37 C19 3.552(10) no .
C37 C19 3.571(10) no 2_555
C38 C15 3.468(10) no 2_555
C38 C16 3.377(10) no 2_555
C38 C17 3.556(10) no .
C39 N3 3.570(9) no .
C39 C15 3.566(10) no 2_555
C40 N3 3.525(10) no .
C40 C21 3.599(12) no .
C40 C22 3.556(11) no .
C40 C23 3.520(10) no 4_565
C41 N3 3.586(12) no .
C41 N3 3.586(12) no 4_565
C41 C21 3.352(14) no .
C41 C22 3.589(13) no .
C42 C43 2.464(8) no 3_565
C43 C16 3.527(10) no 2_555
C43 C20 3.386(10) no .
C43 C43 2.844(7) no 3_565
Ru1 H15 2.9876 no .
Ru1 H19 3.3485 no .
Ru2 H24 3.1866 no .
Ru2 H24 3.1866 no 4_565
O1 H3 2.4333 no .
O1 H15 2.8782 no .
O2 H7 2.5307 no .
O2 H19 3.5848 no 7_455
O3 H10 2.4814 no .
O3 H19 2.8898 no .
O4 H14 2.5232 no .
O4 H15 2.5471 no 7_455
O5 H27 2.5540 no .
O6 H31 2.3815 no .
O7 H24 2.5419 no 4_565
O7 H34 2.5127 no 2_656
N1 H16 3.2143 no .
N1 H18 3.2039 no .
N2 H16 2.3763 no .
N2 H16 2.3763 no 4_565
N3 H18 2.6137 no .
N3 H23 2.4727 no 4_565
N4 H23 3.2299 no .
N4 H23 3.2299 no 4_565
N4 H24 1.9754 no 4_565
C1 H3 2.6282 no .
C1 H7 2.6760 no .
C2 H4 3.2741 no .
C2 H6 3.2778 no .
C3 H5 3.2564 no .
C3 H7 3.2340 no .
C4 H6 3.2940 no .
C5 H3 3.2622 no .
C5 H7 3.2259 no .
C6 H4 3.2855 no .
C7 H3 3.2362 no .
C7 H5 3.2335 no .
C8 H10 2.6318 no .
C8 H14 2.6514 no .
C9 H11 3.2513 no .
C9 H13 3.2532 no .
C10 H12 3.2445 no .
C10 H14 3.2647 no .
C11 H13 3.2589 no .
C12 H10 3.2450 no .
C12 H14 3.2579 no .
C13 H11 3.2617 no .
C14 H10 3.2657 no .
C14 H12 3.2522 no .
C15 H19 3.1368 no .
C16 H18 3.2219 no .
C17 H15 3.2457 no .
C17 H19 3.1920 no .
C18 H16 3.2164 no .
C19 H15 3.1386 no .
C20 H16 2.6221 no .
C20 H18 2.6880 no .
C21 H23 2.6435 no .
C21 H23 2.6435 no 4_565
C22 H23 2.0286 no 4_565
C22 H24 3.2480 no .
C22 H24 3.2480 no 4_565
C23 H23 3.2230 no 4_565
C24 H24 3.1468 no 4_565
C25 H27 2.6829 no .
C25 H31 2.5645 no .
C26 H28 3.1607 no .
C26 H30 3.3197 no .
C27 H29 3.1444 no .
C27 H31 3.0540 no .
C28 H30 3.1031 no .
C28 H31 3.5294 no .
C29 H27 3.1043 no .
C29 H31 3.2160 no .
C30 H28 3.1005 no .
C31 H27 3.0708 no .
C31 H28 3.5289 no .
C31 H29 3.2354 no .
C32 H34 2.6469 no .
C32 H34 2.6469 no 2_656
C33 H34 2.0376 no 2_656
C33 H35 3.2824 no .
C33 H35 3.2824 no 2_656
C34 H34 3.2598 no 2_656
C34 H36 3.2804 no .
C35 H35 3.2147 no 2_656
C36 H34 3.2745 no .
C36 H34 3.2745 no 2_656
C36 H35 2.0070 no 2_656
C37 H39 2.6904 no .
C38 H37 3.2664 no 2_555
C38 H40 3.2566 no .
C39 H37 2.6701 no .
C40 H40 2.6685 no 4_565
C41 H39 3.2786 no .
C41 H39 3.2786 no 4_565
C41 H40 2.0498 no 4_565
C42 H40 3.2754 no .
C42 H40 3.2754 no 4_565
C43 H37 3.2801 no .
C43 H39 3.3044 no .
H3 H4 2.3267 no .
H4 H5 2.3601 no .
H5 H6 2.3401 no .
H6 H7 2.3346 no .
H10 H11 2.3368 no .
H10 H19 3.4010 no .
H11 H12 2.3223 no .
H12 H13 2.3408 no .
H13 H14 2.3317 no .
H14 H15 3.1264 no 7_455
H15 H16 2.3076 no .
H16 H16 2.8637 no 4_565
H18 H19 2.2846 no .
H18 H23 3.4482 no 4_565
H23 H24 2.3306 no .
H27 H28 2.2747 no .
H28 H29 2.1243 no .
H29 H30 2.3721 no .
H30 H31 2.3841 no .
H34 H35 2.3845 no .
H35 H36 2.2999 no .
H37 H37 2.2855 no 2_555
H37 H39 2.5256 no .
H39 H40 2.2760 no .
H40 H40 2.4965 no 4_565
O2 H6 3.0464 no 2_455
O2 H7 3.2689 no 2_455
O2 H37 3.2298 no 8_455
O3 H6 2.4990 no 8_555
O4 H39 3.0493 no 8_455
O5 H12 2.7730 no 5_555
O5 H12 2.7730 no 8_555
O5 H13 3.2224 no 5_555
O5 H13 3.2224 no 8_555
O7 H12 2.6140 no 8_555
N1 H37 3.3112 no 2_555
C1 H6 3.4819 no 2_455
C6 H19 3.4373 no 8_455
C7 H7 3.1107 no 2_455
C8 H6 2.8666 no 8_555
C9 H5 2.9646 no 8_555
C9 H6 3.0123 no 8_555
C10 H5 2.9138 no 8_555
C10 H6 3.0897 no 8_555
C11 H5 2.9930 no 8_555
C12 H5 3.1286 no 8_555
C12 H24 3.5185 no 5_445
C13 H5 3.2045 no 8_555
C13 H24 3.5571 no 5_445
C13 H27 3.2625 no 5_445
C13 H40 3.0958 no 8_455
C14 H5 3.1476 no 8_555
C14 H39 3.0715 no 8_455
C14 H40 3.0095 no 8_455
C15 H37 3.5587 no 2_555
C18 H37 3.4704 no .
C19 H37 3.5031 no .
C19 H37 3.5517 no 2_555
C22 H40 3.4367 no .
C22 H40 3.4367 no 4_565
C23 H40 3.1950 no 4_565
C24 H13 3.5039 no 5_555
C25 H12 3.1588 no 5_555
C25 H12 3.1588 no 8_555
C26 H12 3.5616 no 5_555
C26 H12 3.5616 no 8_555
C27 H13 3.4391 no 5_555
C27 H13 3.4391 no 8_555
C28 H4 3.1863 no 1_655
C28 H4 3.1863 no 4_665
C29 H4 2.9822 no 1_655
C29 H4 2.9822 no 4_665
C30 H4 3.4107 no 1_655
C30 H4 3.4107 no 4_665
C32 H12 2.9272 no 7_556
C32 H12 2.9272 no 8_555
C33 H11 3.0368 no 7_556
C33 H11 3.0368 no 8_555
C33 H12 3.2606 no 7_556
C33 H12 3.2606 no 8_555
C34 H11 3.0109 no 7_556
C34 H11 3.2947 no 8_555
C34 H12 3.5679 no 7_556
C35 H11 3.2650 no 7_556
C35 H11 3.5107 no 8_555
C36 H11 3.5005 no 7_556
C36 H11 3.5005 no 8_555
C37 H18 3.5561 no .
C38 H16 3.5385 no 2_555
C39 H14 2.9693 no 8_555
C39 H15 3.3814 no 2_555
C40 H13 3.5860 no 8_555
C40 H14 2.9638 no 8_555
C40 H23 3.4397 no 4_565
C43 H16 3.4722 no 2_555
H4 C28 3.1863 no 1_455
H4 C29 2.9822 no 1_455
H4 C30 3.4107 no 1_455
H4 H28 3.3983 no 1_455
H4 H29 3.0622 no 1_455
H5 C9 2.9646 no 8_455
H5 C10 2.9138 no 8_455
H5 C11 2.9930 no 8_455
H5 C12 3.1286 no 8_455
H5 C13 3.2045 no 8_455
H5 C14 3.1476 no 8_455
H5 H10 3.3894 no 8_455
H5 H11 3.4963 no 8_455
H6 O2 3.0464 no 2_455
H6 O3 2.4990 no 8_455
H6 C1 3.4819 no 2_455
H6 C8 2.8666 no 8_455
H6 C9 3.0123 no 8_455
H6 C10 3.0897 no 8_455
H6 H10 2.9987 no 8_455
H6 H19 2.8706 no 8_455
H7 O2 3.2689 no 2_455
H7 C7 3.1107 no 2_455
H7 H7 2.5300 no 2_455
H7 H19 3.1992 no 8_455
H7 H37 3.0191 no 8_455
H10 H5 3.3894 no 8_555
H10 H6 2.9987 no 8_555
H11 C33 3.0368 no 7_556
H11 C34 3.0109 no 7_556
H11 C34 3.2947 no 8_455
H11 C35 3.2650 no 7_556
H11 C35 3.5107 no 8_455
H11 C36 3.5005 no 7_556
H11 H5 3.4963 no 8_555
H11 H34 3.3848 no 7_556
H12 O5 2.7730 no 5_445
H12 O7 2.6140 no 8_455
H12 C25 3.1588 no 5_445
H12 C26 3.5616 no 5_445
H12 C32 2.9272 no 7_556
H12 C33 3.2606 no 7_556
H12 C34 3.5679 no 7_556
H12 H24 3.3418 no 5_445
H12 H27 3.4100 no 5_445
H12 H34 3.5135 no 7_556
H13 O5 3.2224 no 5_445
H13 C24 3.5039 no 5_445
H13 C27 3.4391 no 5_445
H13 C40 3.5860 no 8_455
H13 H13 3.4486 no 4_555
H13 H24 3.4159 no 5_445
H13 H27 2.6687 no 5_445
H13 H40 2.6554 no 8_455
H14 C39 2.9693 no 8_455
H14 C40 2.9638 no 8_455
H14 H39 2.4959 no 8_455
H14 H40 2.4670 no 8_455
H15 C39 3.3814 no 2_555
H15 H39 3.3019 no 2_555
H16 C38 3.5385 no 2_555
H16 C43 3.4722 no 2_555
H18 C37 3.5561 no .
H18 H37 3.5104 no .
H19 C6 3.4373 no 8_555
H19 H6 2.8706 no 8_555
H19 H7 3.1992 no 8_555
H19 H37 3.5650 no .
H23 C40 3.4397 no 4_565
H23 H39 3.5980 no 4_565
H23 H40 3.2415 no 4_565
H24 C12 3.5185 no 5_555
H24 C13 3.5571 no 5_555
H24 H12 3.3418 no 5_555
H24 H13 3.4159 no 5_555
H24 H34 3.0022 no 3_666
H27 C13 3.2625 no 5_555
H27 C13 3.2625 no 8_555
H27 H12 3.4100 no 5_555
H27 H12 3.4100 no 8_555
H27 H13 2.6687 no 5_555
H27 H13 2.6687 no 8_555
H28 H4 3.3983 no 1_655
H28 H4 3.3983 no 4_665
H29 H4 3.0622 no 1_655
H29 H4 3.0622 no 4_665
H34 H11 3.3848 no 7_556
H34 H12 3.5135 no 7_556
H34 H24 3.0022 no 3_666
H37 O2 3.2298 no 8_555
H37 N1 3.3112 no 2_555
H37 C15 3.5587 no 2_555
H37 C18 3.4704 no .
H37 C19 3.5031 no .
H37 C19 3.5517 no 2_555
H37 H7 3.0191 no 8_555
H37 H18 3.5104 no .
H37 H19 3.5650 no .
H39 O4 3.0493 no 8_555
H39 C14 3.0715 no 8_555
H39 H14 2.4959 no 8_555
H39 H15 3.3019 no 2_555
H39 H23 3.5980 no 4_565
H40 C13 3.0958 no 8_555
H40 C14 3.0095 no 8_555
H40 C22 3.4367 no .
H40 C23 3.1950 no 4_565
H40 H13 2.6554 no 8_555
H40 H14 2.4670 no 8_555
H40 H23 3.2415 no 4_565
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 -0.034 -0.005 -0.035 5144 1837 ' '
