#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208403.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_7208403
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 H84 F12 N12 O24 Ru6'
_chemical_formula_sum            'C144 H84 F12 N12 O24 Ru6'
_chemical_formula_weight         3200.71
_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                 112.663(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.738(3)
_cell_length_b                   28.910(4)
_cell_length_c                   19.689(3)
_cell_measurement_reflns_used    12054
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.20
_cell_volume                     10368(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0380
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192.00
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.046
_platon_squeeze_details
;
;
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9266
_refine_ls_number_restraints     190
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1470P)²+15.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                7532
_reflns_number_total             9296
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           Ruo-FPhTPTcoronene
_cod_database_code               7208403
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 -0.207818(17) 0.278430(11) 0.02643(2) 0.04514(18) Uani 1.0 8 d .
Ru2 Ru 0.44291(3) 0.5000 0.45436(3) 0.0537(2) Uani 1.0 4 d .
F1 F -0.3070(8) 0.3746(6) 0.1434(13) 0.234(11) Uani 0.5000 8 d .
F2 F -0.4585(5) 0.2395(3) 0.0801(6) 0.101(3) Uani 0.5000 8 d .
F3 F -0.0872(6) 0.2283(3) 0.2616(4) 0.218(5) Uani 1.0 8 d .
F4 F 0.5047(11) 0.5000 0.2457(7) 0.311(11) Uani 1.0 4 d .
F5 F 0.3682(6) 0.3505(3) 0.4534(8) 0.141(5) Uani 0.5000 8 d .
O1 O -0.27815(17) 0.30545(11) 0.0705(2) 0.0564(9) Uani 1.0 8 d .
O2 O -0.36087(17) 0.24955(12) 0.0188(2) 0.0554(8) Uani 1.0 8 d .
O3 O -0.15939(17) 0.23755(12) 0.11816(19) 0.0531(8) Uani 1.0 8 d .
O4 O -0.24251(18) 0.18153(12) 0.0662(2) 0.0570(9) Uani 1.0 8 d .
O5 O 0.4914(4) 0.5000 0.3766(3) 0.0787(17) Uani 1.0 4 d .
O6 O 0.6017(3) 0.5000 0.4684(4) 0.0875(19) Uani 1.0 4 d .
O7 O 0.4439(2) 0.42843(13) 0.4558(2) 0.0699(11) Uani 1.0 8 d .
N1 N -0.1322(2) 0.33855(13) 0.0843(3) 0.0537(10) Uani 1.0 8 d .
N2 N -0.0476(3) 0.5000 0.1495(3) 0.0515(14) Uani 1.0 4 d .
N3 N 0.0605(2) 0.45920(13) 0.2176(3) 0.0540(10) Uani 1.0 8 d .
N4 N 0.3243(3) 0.5000 0.3693(4) 0.0688(18) Uani 1.0 4 d .
C1 C -0.3399(3) 0.28562(17) 0.0574(4) 0.0569(12) Uani 1.0 8 d .
C2 C -0.3876(3) 0.3069(2) 0.0923(4) 0.0730(14) Uani 1.0 8 d .
C3 C -0.3726(5) 0.3511(3) 0.1243(7) 0.117(3) Uani 1.0 8 d .
C4 C -0.4123(5) 0.3697(4) 0.1620(7) 0.134(3) Uani 1.0 8 d .
C5 C -0.4750(5) 0.3477(4) 0.1590(7) 0.121(3) Uani 1.0 8 d .
C6 C -0.4938(4) 0.3051(3) 0.1252(5) 0.0862(18) Uani 1.0 8 d .
C7 C -0.4475(4) 0.2853(3) 0.0948(4) 0.0719(15) Uani 1.0 8 d .
C8 C -0.1854(3) 0.19755(18) 0.1179(3) 0.0566(12) Uani 1.0 8 d .
C9 C -0.1469(4) 0.1661(3) 0.1790(4) 0.0751(15) Uani 1.0 8 d .
C10 C -0.1003(5) 0.1829(4) 0.2468(5) 0.107(3) Uani 1.0 8 d .
C11 C -0.0588(7) 0.1535(5) 0.3050(6) 0.135(3) Uani 1.0 8 d .
C12 C -0.0682(6) 0.1077(4) 0.2930(6) 0.131(3) Uani 1.0 8 d .
C13 C -0.1149(5) 0.0878(4) 0.2254(6) 0.123(3) Uani 1.0 8 d .
C14 C -0.1547(4) 0.1180(3) 0.1684(6) 0.104(2) Uani 1.0 8 d .
C15 C -0.1622(3) 0.38060(16) 0.0673(3) 0.0580(13) Uani 1.0 8 d .
C16 C -0.1242(3) 0.42060(16) 0.0962(4) 0.0604(14) Uani 1.0 8 d .
C17 C -0.0509(3) 0.41758(16) 0.1454(3) 0.0500(11) Uani 1.0 8 d .
C18 C -0.0209(3) 0.37431(16) 0.1646(3) 0.0545(12) Uani 1.0 8 d .
C19 C -0.0617(3) 0.33563(16) 0.1330(3) 0.0534(12) Uani 1.0 8 d .
C20 C -0.0089(3) 0.46097(15) 0.1735(3) 0.0498(11) Uani 1.0 8 d .
C21 C 0.0931(4) 0.5000 0.2386(4) 0.0547(17) Uani 1.0 4 d .
C22 C 0.1731(4) 0.5000 0.2855(4) 0.0549(17) Uani 1.0 4 d .
C23 C 0.2127(3) 0.54134(18) 0.3071(4) 0.0690(16) Uani 1.0 8 d .
C24 C 0.2861(3) 0.54014(19) 0.3491(4) 0.0734(17) Uani 1.0 8 d .
C25 C 0.5618(7) 0.5000 0.4050(7) 0.111(4) Uani 1.0 4 d .
C26 C 0.5997(9) 0.5000 0.3488(9) 0.147(4) Uani 1.0 4 d .
C27 C 0.5740(12) 0.5000 0.2811(11) 0.156(4) Uani 1.0 4 d .
C28 C 0.6108(12) 0.5000 0.2334(10) 0.165(5) Uani 1.0 4 d .
C29 C 0.6860(12) 0.4644(9) 0.2688(11) 0.132(5) Uani 0.5000 8 d .
C30 C 0.7190(12) 0.4652(9) 0.3333(12) 0.139(5) Uani 0.5000 8 d .
C31 C 0.6762(13) 0.4650(10) 0.3829(12) 0.147(5) Uani 0.5000 8 d .
C32 C 0.5000 0.4083(3) 0.5000 0.0647(19) Uani 1.0 4 d .
C33 C 0.5000 0.3573(3) 0.5000 0.075(2) Uani 1.0 4 d .
C34 C 0.4350(5) 0.3320(3) 0.4770(5) 0.102(3) Uani 1.0 8 d .
C35 C 0.4366(6) 0.2839(3) 0.4793(7) 0.127(3) Uani 1.0 8 d .
C36 C 0.5000 0.2608(4) 0.5000 0.138(5) Uani 1.0 4 d .
C37 C 0.0358(3) 0.37279(16) 0.0235(4) 0.0618(13) Uani 1.0 8 d .
C38 C 0.0743(3) 0.41500(18) 0.0502(4) 0.0596(13) Uani 1.0 8 d .
C39 C 0.1489(3) 0.4162(2) 0.0998(4) 0.0680(15) Uani 1.0 8 d .
C40 C 0.1847(3) 0.4567(3) 0.1236(4) 0.0705(16) Uani 1.0 8 d .
C41 C 0.1492(4) 0.5000 0.0985(4) 0.0599(18) Uani 1.0 4 d .
C42 C 0.0744(3) 0.5000 0.0500(4) 0.0499(15) Uani 1.0 4 d .
C43 C 0.0374(3) 0.45749(16) 0.0252(3) 0.0527(12) Uani 1.0 8 d .
H4 H -0.3963 0.3973 0.1898 0.1607 Uiso 1.0 8 calc R
H5 H -0.5057 0.3619 0.1802 0.1451 Uiso 1.0 8 calc R
H6 H -0.5371 0.2896 0.1228 0.1034 Uiso 1.0 8 calc R
H11 H -0.0257 0.1654 0.3507 0.1617 Uiso 1.0 8 calc R
H12 H -0.0418 0.0874 0.3323 0.1570 Uiso 1.0 8 calc R
H13 H -0.1190 0.0552 0.2189 0.1479 Uiso 1.0 8 calc R
H14 H -0.1871 0.1060 0.1225 0.1243 Uiso 1.0 8 calc R
H15 H -0.2118 0.3830 0.0337 0.0696 Uiso 1.0 8 calc R
H16 H -0.1474 0.4499 0.0829 0.0725 Uiso 1.0 8 calc R
H18 H 0.0280 0.3710 0.1997 0.0653 Uiso 1.0 8 calc R
H19 H -0.0397 0.3060 0.1457 0.0641 Uiso 1.0 8 calc R
H23 H 0.1884 0.5702 0.2924 0.0827 Uiso 1.0 8 calc R
H24 H 0.3115 0.5686 0.3649 0.0880 Uiso 1.0 8 calc R
H35 H 0.3919 0.2672 0.4660 0.1527 Uiso 1.0 8 calc R
H36 H 0.5000 0.2280 0.5000 0.1661 Uiso 1.0 4 calc R
H37 H 0.0607 0.3442 0.0388 0.0742 Uiso 1.0 8 calc R
H39 H 0.1743 0.3879 0.1166 0.0816 Uiso 1.0 8 calc R
H40 H 0.2343 0.4562 0.1577 0.0846 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)
;
F F 0.0171 0.0103
;
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 88.48(9) yes 7_455 .
Ru1 Ru1 O2 90.35(9) yes 7_455 7_455
Ru1 Ru1 O3 89.84(9) yes 7_455 .
Ru1 Ru1 O4 89.21(10) yes 7_455 7_455
Ru1 Ru1 N1 173.76(13) yes 7_455 .
O1 Ru1 O2 178.82(13) yes . 7_455
O1 Ru1 O3 90.50(15) yes . .
O1 Ru1 O4 89.53(16) yes . 7_455
O1 Ru1 N1 85.29(15) yes . .
O2 Ru1 O3 89.63(15) yes 7_455 .
O2 Ru1 O4 90.33(16) yes 7_455 7_455
O2 Ru1 N1 95.88(16) yes 7_455 .
O3 Ru1 O4 179.05(13) yes . 7_455
O3 Ru1 N1 90.33(14) yes . .
O4 Ru1 N1 90.62(14) yes 7_455 .
Ru2 Ru2 O5 89.13(17) yes 2_656 .
Ru2 Ru2 O6 89.53(15) yes 2_656 2_656
Ru2 Ru2 O7 89.33(9) yes 2_656 .
Ru2 Ru2 O7 89.33(9) yes 2_656 4_565
Ru2 Ru2 N4 175.6(3) yes 2_656 .
O5 Ru2 O6 178.7(3) yes . 2_656
O5 Ru2 O7 90.32(14) yes . .
O5 Ru2 O7 90.32(14) yes . 4_565
O5 Ru2 N4 95.3(3) yes . .
O6 Ru2 O7 89.67(14) yes 2_656 .
O6 Ru2 O7 89.67(14) yes 2_656 4_565
O6 Ru2 N4 86.1(3) yes 2_656 .
O7 Ru2 O7 178.52(14) yes . 4_565
O7 Ru2 N4 90.64(9) yes . .
O7 Ru2 N4 90.64(9) yes 4_565 .
Ru1 O1 C1 119.4(4) yes . .
Ru1 O2 C1 117.9(4) yes 7_455 .
Ru1 O3 C8 118.1(3) yes . .
Ru1 O4 C8 118.3(4) yes 7_455 .
Ru2 O5 C25 113.9(8) yes . .
Ru2 O6 C25 118.8(9) yes 2_656 .
Ru2 O7 C32 118.2(5) yes . .
Ru1 N1 C15 115.2(3) yes . .
Ru1 N1 C19 126.9(3) yes . .
C15 N1 C19 118.0(4) yes . .
C20 N2 C20 114.4(5) yes . 4_565
C20 N3 C21 115.3(5) yes . .
Ru2 N4 C24 120.6(3) yes . .
Ru2 N4 C24 120.6(3) yes . 4_565
C24 N4 C24 117.5(5) yes . 4_565
O1 C1 O2 123.9(6) yes . .
O1 C1 C2 116.2(5) yes . .
O2 C1 C2 119.9(5) yes . .
C1 C2 C3 121.3(7) yes . .
C1 C2 C7 122.7(6) yes . .
C3 C2 C7 116.0(8) yes . .
F1 C3 C2 125.7(12) yes . .
F1 C3 C4 109.1(12) yes . .
C2 C3 C4 122.1(9) yes . .
C3 C4 C5 119.1(10) yes . .
C4 C5 C6 120.3(11) yes . .
C5 C6 C7 118.3(8) yes . .
F2 C7 C2 120.8(8) yes . .
F2 C7 C6 114.5(8) yes . .
C2 C7 C6 123.6(7) yes . .
O3 C8 O4 124.5(5) yes . .
O3 C8 C9 118.8(5) yes . .
O4 C8 C9 116.6(5) yes . .
C8 C9 C10 121.0(7) yes . .
C8 C9 C14 119.9(6) yes . .
C10 C9 C14 119.0(7) yes . .
F3 C10 C9 123.4(8) yes . .
F3 C10 C11 114.2(8) yes . .
C9 C10 C11 122.3(10) yes . .
C10 C11 C12 117.0(9) yes . .
C11 C12 C13 124.1(10) yes . .
C12 C13 C14 117.5(9) yes . .
C9 C14 C13 120.1(8) yes . .
N1 C15 C16 122.8(4) yes . .
C15 C16 C17 119.1(5) yes . .
C16 C17 C18 118.0(4) yes . .
C16 C17 C20 119.0(4) yes . .
C18 C17 C20 123.1(4) yes . .
C17 C18 C19 119.9(4) yes . .
N1 C19 C18 122.1(5) yes . .
N2 C20 N3 125.0(4) yes . .
N2 C20 C17 114.7(4) yes . .
N3 C20 C17 120.3(4) yes . .
N3 C21 N3 124.8(6) yes . 4_565
N3 C21 C22 117.5(3) yes . .
N3 C21 C22 117.5(3) yes 4_565 .
C21 C22 C23 121.4(3) yes . .
C21 C22 C23 121.4(3) yes . 4_565
C23 C22 C23 117.1(6) yes . 4_565
C22 C23 C24 120.0(5) yes . .
N4 C24 C23 122.7(5) yes . .
O5 C25 O6 128.6(15) yes . .
O5 C25 C26 115.3(11) yes . .
O6 C25 C26 116.1(12) yes . .
C25 C26 C27 131.3(18) yes . .
C25 C26 C31 108.2(13) yes . .
C25 C26 C31 108.2(13) yes . 4_565
C27 C26 C31 110.8(17) yes . .
C27 C26 C31 110.8(17) yes . 4_565
C31 C26 C31 71.8(14) yes . 4_565
F4 C27 C26 120(3) yes . .
F4 C27 C28 111.1(18) yes . .
C26 C27 C28 129(2) yes . .
C27 C28 C29 108.7(14) yes . .
C27 C28 C29 108.7(14) yes . 4_565
C29 C28 C29 73.6(14) yes . 4_565
C28 C29 C30 117(3) yes . .
C29 C30 C30 91(2) yes . 4_565
C29 C30 C31 118(3) yes . .
C30 C30 C31 90.2(18) yes 4_565 .
C26 C31 C30 111.7(18) yes . .
O7 C32 O7 124.9(8) yes . 2_656
O7 C32 C33 117.6(4) yes . .
O7 C32 C33 117.6(4) yes 2_656 .
C32 C33 C34 121.7(5) yes . .
C32 C33 C34 121.7(5) yes . 2_656
C34 C33 C34 116.7(8) yes . 2_656
F5 C34 C33 124.6(8) yes . .
F5 C34 C35 115.0(9) yes . .
C33 C34 C35 120.5(8) yes . .
C34 C35 C36 121.1(10) yes . .
C35 C36 C35 120.0(11) yes . 2_656
C37 C37 C38 121.2(5) yes 2_555 .
C37 C38 C39 122.5(5) yes . .
C37 C38 C43 118.9(5) yes . .
C39 C38 C43 118.5(5) yes . .
C38 C39 C40 121.6(5) yes . .
C39 C40 C41 121.2(5) yes . .
C40 C41 C40 122.7(6) yes . 4_565
C40 C41 C42 118.6(4) yes . .
C40 C41 C42 118.6(4) yes 4_565 .
C41 C42 C43 119.9(3) yes . .
C41 C42 C43 119.9(3) yes . 4_565
C43 C42 C43 120.3(5) yes . 4_565
C38 C43 C42 120.2(4) yes . .
C38 C43 C43 119.9(5) yes . 2_555
C42 C43 C43 119.9(4) yes . 2_555
C3 C4 H4 120.463 no . .
C5 C4 H4 120.480 no . .
C4 C5 H5 119.854 no . .
C6 C5 H5 119.858 no . .
C5 C6 H6 120.869 no . .
C7 C6 H6 120.874 no . .
C10 C11 H11 121.513 no . .
C12 C11 H11 121.513 no . .
C11 C12 H12 117.959 no . .
C13 C12 H12 117.970 no . .
C12 C13 H13 121.262 no . .
C14 C13 H13 121.252 no . .
C9 C14 H14 119.916 no . .
C13 C14 H14 119.941 no . .
N1 C15 H15 118.583 no . .
C16 C15 H15 118.576 no . .
C15 C16 H16 120.435 no . .
C17 C16 H16 120.428 no . .
C17 C18 H18 120.031 no . .
C19 C18 H18 120.038 no . .
N1 C19 H19 118.956 no . .
C18 C19 H19 118.944 no . .
C22 C23 H23 120.015 no . .
C24 C23 H23 119.998 no . .
N4 C24 H24 118.666 no . .
C23 C24 H24 118.659 no . .
C34 C35 H35 119.471 no . .
C36 C35 H35 119.406 no . .
C35 C36 H36 119.982 no . .
C35 C36 H36 119.982 no 2_656 .
C37 C37 H37 119.423 no 2_555 .
C38 C37 H37 119.412 no . .
C38 C39 H39 119.197 no . .
C40 C39 H39 119.220 no . .
C39 C40 H40 119.425 no . .
C41 C40 H40 119.421 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 2.2853(5) yes 7_455
Ru1 O1 2.054(5) yes .
Ru1 O2 2.054(5) yes 7_455
Ru1 O3 2.060(4) yes .
Ru1 O4 2.062(4) yes 7_455
Ru1 N1 2.288(4) yes .
Ru2 Ru2 2.2777(8) yes 2_656
Ru2 O5 2.095(8) yes .
Ru2 O6 2.030(9) yes 2_656
Ru2 O7 2.069(4) yes .
Ru2 O7 2.069(4) yes 4_565
Ru2 N4 2.294(6) yes .
F1 C3 1.380(17) yes .
F2 C7 1.356(10) yes .
F3 C10 1.348(13) yes .
F4 C27 1.27(3) yes .
F5 C34 1.329(13) yes .
O1 C1 1.280(7) yes .
O2 C1 1.263(7) yes .
O3 C8 1.265(7) yes .
O4 C8 1.279(6) yes .
O5 C25 1.282(15) yes .
O6 C25 1.192(14) yes .
O7 C32 1.258(6) yes .
N1 C15 1.337(6) yes .
N1 C19 1.354(6) yes .
N2 C20 1.343(5) yes .
N2 C20 1.343(5) yes 4_565
N3 C20 1.310(6) yes .
N3 C21 1.331(5) yes .
N4 C24 1.358(6) yes .
N4 C24 1.358(6) yes 4_565
C1 C2 1.495(11) yes .
C2 C3 1.404(11) yes .
C2 C7 1.356(10) yes .
C3 C4 1.379(19) yes .
C4 C5 1.373(15) yes .
C5 C6 1.381(12) yes .
C6 C7 1.393(12) yes .
C8 C9 1.467(8) yes .
C9 C10 1.384(10) yes .
C9 C14 1.406(10) yes .
C10 C11 1.408(14) yes .
C11 C12 1.345(17) yes .
C12 C13 1.416(14) yes .
C13 C14 1.399(13) yes .
C15 C16 1.377(7) yes .
C16 C17 1.399(6) yes .
C17 C18 1.374(7) yes .
C17 C20 1.488(7) yes .
C18 C19 1.379(7) yes .
C21 C22 1.491(10) yes .
C22 C23 1.401(7) yes .
C22 C23 1.401(7) yes 4_565
C23 C24 1.364(8) yes .
C25 C26 1.56(3) yes .
C26 C27 1.23(3) yes .
C26 C31 1.72(3) yes .
C26 C31 1.72(3) yes 4_565
C27 C28 1.39(4) yes .
C28 C29 1.72(3) yes .
C28 C29 1.72(3) yes 4_565
C29 C30 1.18(3) yes .
C30 C30 2.01(4) yes 4_565
C30 C31 1.52(4) yes .
C32 C33 1.474(13) yes .
C33 C34 1.393(10) yes .
C33 C34 1.393(10) yes 2_656
C34 C35 1.392(11) yes .
C35 C36 1.336(12) yes .
C37 C37 1.360(7) yes 2_555
C37 C38 1.427(7) yes .
C38 C39 1.419(7) yes .
C38 C43 1.417(7) yes .
C39 C40 1.354(9) yes .
C40 C41 1.428(7) yes .
C41 C42 1.416(9) yes .
C42 C43 1.417(6) yes .
C42 C43 1.417(6) yes 4_565
C43 C43 1.425(6) yes 2_555
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 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 .
C35 H35 0.950 no .
C36 H36 0.949 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
F1 O1 2.65(2) no .
F1 C1 3.010(19) no .
F1 C5 3.53(2) no .
F2 O2 2.653(13) no .
F2 C1 2.874(12) no .
F2 C3 3.592(11) no .
F2 C5 3.563(14) no .
F3 O3 2.640(7) no .
F3 C8 2.885(8) no .
F3 C12 3.537(15) no .
F4 O5 2.689(19) no .
F4 C25 2.895(19) no .
F4 C29 3.58(4) no .
F4 C29 3.58(4) no 4_565
F4 C31 3.57(3) no .
F4 C31 3.57(3) no 4_565
F5 O7 2.693(11) no .
F5 C32 2.926(11) no .
F5 C36 3.536(13) no .
O1 C3 2.803(13) no .
O1 C8 3.554(6) no .
O1 C8 3.496(7) no 7_455
O1 C15 3.175(7) no .
O2 C7 2.864(9) no .
O2 C8 3.585(6) no .
O2 C8 3.509(8) no 7_455
O3 C1 3.573(6) no .
O3 C1 3.516(8) no 7_455
O3 C10 2.828(10) no .
O3 C14 3.587(9) no .
O3 C19 3.378(6) no .
O4 C1 3.539(7) no .
O4 C1 3.539(9) no 7_455
O4 C10 3.583(8) no .
O4 C14 2.782(9) no .
O4 C15 3.140(6) no 7_455
O5 C27 2.93(3) no .
O5 C32 3.556(8) no .
O6 C27 3.51(3) no .
O6 C31 2.82(3) no .
O6 C31 2.82(3) no 4_565
O6 C32 3.522(9) no .
O7 C24 3.145(7) no 4_565
O7 C25 3.535(14) no .
O7 C25 3.470(13) no 2_656
O7 C34 2.834(8) no .
O7 C34 3.578(9) no 2_656
N1 C17 2.784(6) no .
N2 N3 2.353(6) no 4_565
N2 C16 2.726(6) no .
N2 C16 2.726(6) no 4_565
N2 C17 2.384(5) no 4_565
N2 C21 2.652(9) no .
N3 C18 2.898(6) no .
N3 C20 2.653(6) no 4_565
N3 C23 2.837(6) no 4_565
N4 C22 2.799(9) no .
N4 C23 2.388(7) no 4_565
C2 C5 2.800(15) no .
C3 C6 2.743(13) no .
C4 C7 2.733(12) no .
C9 C12 2.759(12) no .
C10 C13 2.779(15) no .
C11 C14 2.818(13) no .
C15 C18 2.714(6) no .
C16 C19 2.719(7) no .
C20 C22 3.596(8) no .
C22 C24 2.395(8) no 4_565
C23 C24 2.722(8) no 4_565
C26 C29 2.92(4) no .
C26 C29 2.92(4) no 4_565
C26 C30 2.69(4) no 4_565
C27 C30 2.83(3) no .
C27 C30 2.83(3) no 4_565
C28 C30 2.49(3) no 4_565
C28 C31 2.90(3) no .
C28 C31 2.90(3) no 4_565
C29 C31 3.09(4) no 4_565
C33 C35 2.417(12) no 2_656
C33 C36 2.790(15) no .
C34 C35 2.724(14) no 2_656
C37 C43 2.817(7) no 2_555
C38 C38 2.837(7) no 2_555
C38 C41 2.836(6) no .
C39 C42 2.808(7) no .
C40 C43 2.806(7) no .
C42 C42 2.837(8) no 2_555
Ru2 O7 3.059(4) no 3_666
Ru2 C32 2.885(8) no 3_666
F2 F2 2.940(14) no 2_455
F2 O2 3.353(9) no 2_455
F2 C7 3.484(12) no 2_455
F2 C19 3.404(12) no 8_455
F2 C37 3.420(9) no 8_455
F4 C13 3.383(18) no 5_555
F4 C13 3.383(18) no 8_555
O2 F2 3.353(9) no 2_455
O2 C6 3.547(7) no 2_455
O3 C6 3.446(9) no 8_555
O5 C12 3.506(12) no 5_555
O5 C12 3.506(12) no 8_555
O5 C32 3.556(8) no 3_666
O6 O7 2.890(8) no 3_666
O6 C32 3.522(9) no 3_666
O7 C12 3.291(13) no 8_555
N1 C37 3.495(9) no 2_555
N3 C40 3.597(9) no .
C4 C29 3.54(3) no 1_455
C5 C9 3.586(13) no 8_455
C6 O2 3.547(7) no 2_455
C6 O3 3.446(9) no 8_455
C7 F2 3.484(12) no 2_455
C7 C7 3.504(10) no 2_455
C9 C5 3.586(13) no 8_555
C11 C33 3.571(11) no 7_556
C11 C34 3.461(16) no 8_455
C12 O5 3.506(12) no 5_445
C12 O7 3.291(13) no 8_455
C13 F4 3.383(18) no 5_445
C15 C37 3.591(10) no 2_555
C15 C38 3.526(10) no 2_555
C15 C39 3.550(10) no 2_555
C16 C38 3.390(10) no 2_555
C16 C43 3.598(10) no 2_555
C18 C37 3.373(10) no .
C19 F2 3.404(12) no 8_555
C19 C37 3.565(10) no .
C19 C37 3.481(10) no 2_555
C20 C43 3.379(9) no .
C21 C41 3.345(13) no .
C21 C42 3.587(12) no .
C22 C40 3.514(11) no .
C22 C40 3.514(11) no 4_565
C22 C41 3.527(12) no .
C23 C40 3.438(10) no 4_565
C25 O7 3.470(13) no 3_666
C29 C4 3.54(3) no 1_655
C33 C11 3.571(11) no 7_556
C33 C11 3.571(11) no 8_555
C34 C11 3.461(16) no 8_555
C37 F2 3.420(9) no 8_555
C37 N1 3.495(9) no 2_555
C37 C15 3.591(10) no 2_555
C37 C18 3.373(10) no .
C37 C19 3.565(10) no .
C37 C19 3.481(10) no 2_555
C38 C15 3.526(10) no 2_555
C38 C16 3.390(10) no 2_555
C39 C15 3.550(10) no 2_555
C40 N3 3.597(9) no .
C40 C22 3.514(11) no .
C40 C23 3.438(10) no 4_565
C41 C21 3.345(13) no .
C41 C22 3.527(12) no .
C42 C21 3.587(12) no .
C42 C43 2.460(7) no 3_565
C43 C16 3.598(10) no 2_555
C43 C20 3.379(9) no .
C43 C43 2.841(7) no 3_565
Ru1 H15 3.0284 no .
Ru1 H19 3.3404 no .
Ru2 H24 3.1999 no .
Ru2 H24 3.1999 no 4_565
F1 H4 2.3692 no .
F1 H15 3.3740 no .
F2 H6 2.4945 no .
F3 H11 2.4935 no .
F3 H19 3.5750 no .
F5 H24 2.8739 no 4_565
F5 H35 2.4496 no .
O1 H15 2.8275 no .
O2 H19 3.4675 no 7_455
O3 H19 2.9674 no .
O4 H14 2.5028 no .
O4 H15 2.6065 no 7_455
O7 H24 2.5364 no 4_565
N1 H16 3.2317 no .
N1 H18 3.2408 no .
N2 H16 2.3892 no .
N2 H16 2.3892 no 4_565
N3 H18 2.6188 no .
N3 H23 2.5297 no 4_565
N4 H23 3.2367 no .
N4 H23 3.2367 no 4_565
N4 H24 1.9956 no 4_565
C2 H4 3.2860 no .
C2 H6 3.2702 no .
C3 H5 3.2302 no .
C4 H6 3.2503 no .
C6 H4 3.2470 no .
C7 H5 3.2439 no .
C8 H14 2.6504 no .
C9 H11 3.3035 no .
C9 H13 3.2953 no .
C10 H12 3.2070 no .
C10 H14 3.2621 no .
C11 H13 3.2863 no .
C12 H14 3.2726 no .
C13 H11 3.2975 no .
C14 H12 3.2578 no .
C15 H19 3.1631 no .
C16 H18 3.2416 no .
C17 H15 3.2462 no .
C17 H19 3.2336 no .
C18 H16 3.2405 no .
C19 H15 3.1636 no .
C20 H16 2.6460 no .
C20 H18 2.6954 no .
C21 H23 2.6915 no .
C21 H23 2.6915 no 4_565
C22 H23 2.0487 no 4_565
C22 H24 3.2465 no .
C22 H24 3.2465 no 4_565
C23 H23 3.2565 no 4_565
C24 H24 3.1783 no 4_565
C33 H35 3.2693 no .
C33 H35 3.2693 no 2_656
C34 H36 3.2325 no .
C35 H35 3.1686 no 2_656
C36 H35 1.9831 no 2_656
C37 H39 2.6757 no .
C38 H37 3.2815 no 2_555
C38 H40 3.2738 no .
C39 H37 2.6816 no .
C40 H40 2.6926 no 4_565
C41 H39 3.2780 no .
C41 H39 3.2780 no 4_565
C41 H40 2.0674 no 4_565
C42 H40 3.3019 no .
C42 H40 3.3019 no 4_565
C43 H37 3.3046 no .
C43 H39 3.2937 no .
H4 H5 2.3297 no .
H5 H6 2.3419 no .
H11 H12 2.2872 no .
H12 H13 2.3550 no .
H13 H14 2.3661 no .
H14 H15 2.9686 no 7_455
H15 H16 2.3122 no .
H16 H16 2.8980 no 4_565
H18 H19 2.3142 no .
H18 H23 3.4339 no 4_565
H23 H24 2.2952 no .
H35 H36 2.2764 no .
H37 H37 2.2932 no 2_555
H37 H39 2.5142 no .
H39 H40 2.2849 no .
H40 H40 2.5325 no 4_565
Ru2 H12 3.5795 no 5_555
Ru2 H12 3.5795 no 8_555
F2 H19 2.7501 no 8_455
F2 H37 3.4295 no 7_455
F2 H37 2.6259 no 8_455
F3 H6 3.2855 no 8_555
F4 H12 3.3672 no 5_555
F4 H12 3.3672 no 8_555
F4 H13 2.7917 no 5_555
F4 H13 2.7917 no 8_555
F5 H11 3.4583 no 8_555
O2 H6 2.9733 no 2_455
O2 H37 3.2186 no 8_455
O3 H6 2.5057 no 8_555
O4 H39 2.9937 no 8_455
O5 H12 2.6711 no 5_555
O5 H12 2.6711 no 8_555
O5 H13 3.4232 no 5_555
O5 H13 3.4232 no 8_555
O7 H12 2.5948 no 8_555
N1 H37 3.2443 no 2_555
C1 H6 3.4433 no 2_455
C6 H19 3.4017 no 8_455
C7 H19 3.5619 no 8_455
C8 H6 2.9151 no 8_555
C9 H5 2.8939 no 8_555
C9 H6 3.0679 no 8_555
C10 H5 2.9615 no 8_555
C10 H6 3.2401 no 8_555
C11 H5 3.0533 no 8_555
C12 H5 3.0564 no 8_555
C12 H24 3.3950 no 5_445
C13 H5 3.0058 no 8_555
C13 H40 3.0332 no 8_455
C14 H5 2.9197 no 8_555
C14 H39 3.1315 no 8_455
C14 H40 3.0140 no 8_455
C15 H37 3.5628 no 2_555
C15 H39 3.5411 no 2_555
C18 H37 3.5459 no .
C19 H37 3.5774 no .
C19 H37 3.3976 no 2_555
C22 H40 3.4268 no .
C22 H40 3.4268 no 4_565
C23 H40 3.1320 no 4_565
C24 H40 3.5071 no 4_565
C25 H12 3.2187 no 5_555
C25 H12 3.2187 no 8_555
C28 H4 3.0787 no 1_655
C28 H4 3.0787 no 4_665
C29 H4 2.6230 no 1_655
C30 H4 3.4734 no 1_655
C32 H11 3.5063 no 7_556
C32 H11 3.5063 no 8_555
C32 H12 3.0826 no 7_556
C32 H12 3.0826 no 8_555
C33 H11 2.8607 no 7_556
C33 H11 2.8607 no 8_555
C33 H12 3.4703 no 7_556
C33 H12 3.4703 no 8_555
C34 H11 3.1692 no 7_556
C34 H11 2.8779 no 8_555
C35 H11 3.4503 no 7_556
C35 H11 3.2514 no 8_555
C36 H11 3.5074 no 7_556
C36 H11 3.5074 no 8_555
C37 H18 3.5330 no .
C38 H16 3.5896 no 2_555
C39 H14 3.1572 no 8_555
C39 H15 3.4468 no 2_555
C39 H23 3.5871 no 4_565
C40 H14 3.1172 no 8_555
C40 H23 3.3856 no 4_565
C43 H16 3.5865 no 2_555
H4 C28 3.0787 no 1_455
H4 C29 2.6230 no 1_455
H4 C30 3.4734 no 1_455
H5 C9 2.8939 no 8_455
H5 C10 2.9615 no 8_455
H5 C11 3.0533 no 8_455
H5 C12 3.0564 no 8_455
H5 C13 3.0058 no 8_455
H5 C14 2.9197 no 8_455
H5 H13 3.5567 no 8_455
H5 H14 3.4426 no 8_455
H6 F3 3.2855 no 8_455
H6 O2 2.9733 no 2_455
H6 O3 2.5057 no 8_455
H6 C1 3.4433 no 2_455
H6 C8 2.9151 no 8_455
H6 C9 3.0679 no 8_455
H6 C10 3.2401 no 8_455
H6 H19 2.8040 no 8_455
H11 F5 3.4583 no 8_455
H11 C32 3.5063 no 7_556
H11 C33 2.8607 no 7_556
H11 C34 3.1692 no 7_556
H11 C34 2.8779 no 8_455
H11 C35 3.4503 no 7_556
H11 C35 3.2514 no 8_455
H11 C36 3.5074 no 7_556
H12 Ru2 3.5795 no 5_445
H12 F4 3.3672 no 5_445
H12 O5 2.6711 no 5_445
H12 O7 2.5948 no 8_455
H12 C25 3.2187 no 5_445
H12 C32 3.0826 no 7_556
H12 C33 3.4703 no 7_556
H12 H24 3.2456 no 5_445
H13 F4 2.7917 no 5_445
H13 O5 3.4232 no 5_445
H13 H5 3.5567 no 8_555
H13 H13 3.1923 no 4_555
H13 H40 2.6940 no 8_455
H14 C39 3.1572 no 8_455
H14 C40 3.1172 no 8_455
H14 H5 3.4426 no 8_555
H14 H39 2.6985 no 8_455
H14 H40 2.6342 no 8_455
H15 C39 3.4468 no 2_555
H15 H39 3.3188 no 2_555
H16 C38 3.5896 no 2_555
H16 C43 3.5865 no 2_555
H18 C37 3.5330 no .
H18 H37 3.5558 no .
H19 F2 2.7501 no 8_555
H19 C6 3.4017 no 8_555
H19 C7 3.5619 no 8_555
H19 H6 2.8040 no 8_555
H19 H37 3.5770 no .
H23 C39 3.5871 no 4_565
H23 C40 3.3856 no 4_565
H23 H39 3.5749 no 4_565
H23 H40 3.2080 no 4_565
H24 C12 3.3950 no 5_555
H24 H12 3.2456 no 5_555
H37 F2 3.4295 no 7_455
H37 F2 2.6259 no 8_555
H37 O2 3.2186 no 8_555
H37 N1 3.2443 no 2_555
H37 C15 3.5628 no 2_555
H37 C18 3.5459 no .
H37 C19 3.5774 no .
H37 C19 3.3976 no 2_555
H37 H18 3.5558 no .
H37 H19 3.5770 no .
H39 O4 2.9937 no 8_555
H39 C14 3.1315 no 8_555
H39 C15 3.5411 no 2_555
H39 H14 2.6985 no 8_555
H39 H15 3.3188 no 2_555
H39 H23 3.5749 no 4_565
H40 C13 3.0332 no 8_555
H40 C14 3.0140 no 8_555
H40 C22 3.4268 no .
H40 C23 3.1320 no 4_565
H40 C24 3.5071 no 4_565
H40 H13 2.6940 no 8_555
H40 H14 2.6342 no 8_555
H40 H23 3.2080 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 -0.047 -0.008 -0.025 4778 831 ' '
