#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208404.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_7208404
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                 113.269(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.732(3)
_cell_length_b                   28.950(3)
_cell_length_c                   20.193(3)
_cell_measurement_reflns_used    13972
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      1.98
_cell_volume                     10597(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0399
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43834
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192.00
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.036
_platon_squeeze_details
;
;
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12204
_refine_ls_number_restraints     247
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                9865
_reflns_number_total             12204
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           Rum-FPhTPTcoronene
_cod_database_code               7208404
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 -0.208421(13) 0.278997(8) 0.024848(15) 0.03377(12) Uani 1.0 8 d .
Ru2 Ru 0.442650(19) 0.5000 0.454407(19) 0.03479(13) Uani 1.0 4 d .
F1 F -0.3845(4) 0.4038(3) 0.1982(5) 0.236(4) Uani 1.0 8 d .
F2 F 0.0113(9) 0.1765(5) 0.3530(6) 0.114(6) Uani 0.2500 8 d .
F3 F -0.12688(19) 0.04984(12) 0.2315(3) 0.0752(11) Uani 0.7500 8 d .
F4 F 0.5471(4) 0.5000 0.1596(3) 0.155(3) Uani 1.0 4 d .
F5 F 0.3758(7) 0.2624(4) 0.4263(10) 0.255(8) Uani 0.5000 8 d .
O1 O -0.27883(13) 0.30563(8) 0.06789(14) 0.0417(6) Uani 1.0 8 d .
O2 O -0.35984(12) 0.24844(8) 0.02081(14) 0.0401(6) Uani 1.0 8 d .
O3 O -0.15655(12) 0.23893(8) 0.11550(13) 0.0385(5) Uani 1.0 8 d .
O4 O -0.23819(12) 0.18124(8) 0.06637(14) 0.0398(6) Uani 1.0 8 d .
O5 O 0.49103(19) 0.5000 0.38048(19) 0.0431(8) Uani 1.0 4 d .
O6 O 0.60377(19) 0.5000 0.4703(2) 0.0458(9) Uani 1.0 4 d .
O7 O 0.44343(12) 0.42860(9) 0.45557(13) 0.0426(6) Uani 1.0 8 d .
N1 N -0.13275(14) 0.33868(9) 0.08136(17) 0.0382(7) Uani 1.0 8 d .
N2 N -0.0475(2) 0.5000 0.1445(2) 0.0355(9) Uani 1.0 4 d .
N3 N 0.06124(15) 0.45872(9) 0.21245(16) 0.0374(7) Uani 1.0 8 d .
N4 N 0.3238(2) 0.5000 0.3688(2) 0.0383(9) Uani 1.0 4 d .
C1 C -0.33932(19) 0.28486(12) 0.0578(2) 0.0403(8) Uani 1.0 8 d .
C2 C -0.3870(3) 0.30546(15) 0.0909(3) 0.0566(10) Uani 1.0 8 d .
C3 C -0.3656(4) 0.3471(3) 0.1264(5) 0.110(2) Uani 1.0 8 d .
C4 C -0.4093(5) 0.3654(3) 0.1570(6) 0.134(3) Uani 1.0 8 d .
C5 C -0.4747(4) 0.3456(3) 0.1524(5) 0.112(2) Uani 1.0 8 d .
C6 C -0.4932(3) 0.3037(2) 0.1201(4) 0.0770(15) Uani 1.0 8 d .
C7 C -0.4483(3) 0.28299(16) 0.0886(3) 0.0581(11) Uani 1.0 8 d .
C8 C -0.18195(18) 0.19865(11) 0.11624(19) 0.0369(7) Uani 1.0 8 d .
C9 C -0.1406(2) 0.16898(13) 0.1799(2) 0.0442(8) Uani 1.0 8 d .
C10 C -0.0866(3) 0.18802(16) 0.2407(3) 0.0632(12) Uani 1.0 8 d .
C11 C -0.0471(4) 0.1592(2) 0.2989(3) 0.0839(16) Uani 1.0 8 d .
C12 C -0.0596(3) 0.11248(19) 0.2958(3) 0.0731(14) Uani 1.0 8 d .
C13 C -0.1138(3) 0.09447(15) 0.2348(3) 0.0570(10) Uani 1.0 8 d .
C14 C -0.1542(2) 0.12187(13) 0.1765(3) 0.0455(8) Uani 1.0 8 d .
C15 C -0.16316(18) 0.38103(11) 0.0637(2) 0.0400(8) Uani 1.0 8 d .
C16 C -0.12423(18) 0.42096(11) 0.0917(2) 0.0402(8) Uani 1.0 8 d .
C17 C -0.05157(17) 0.41797(11) 0.14090(19) 0.0361(7) Uani 1.0 8 d .
C18 C -0.02045(18) 0.37422(11) 0.1606(2) 0.0415(8) Uani 1.0 8 d .
C19 C -0.06275(19) 0.33598(12) 0.1296(3) 0.0438(9) Uani 1.0 8 d .
C20 C -0.00878(17) 0.46107(10) 0.16861(18) 0.0335(7) Uani 1.0 8 d .
C21 C 0.0943(2) 0.5000 0.2330(3) 0.0356(10) Uani 1.0 4 d .
C22 C 0.1739(2) 0.5000 0.2798(3) 0.0391(11) Uani 1.0 4 d .
C23 C 0.21277(19) 0.54124(12) 0.3033(3) 0.0468(9) Uani 1.0 8 d .
C24 C 0.2866(2) 0.53941(13) 0.3466(3) 0.0489(10) Uani 1.0 8 d .
C25 C 0.5600(3) 0.5000 0.4039(3) 0.0405(11) Uani 1.0 4 d .
C26 C 0.5953(3) 0.5000 0.3511(3) 0.0550(13) Uani 1.0 4 d .
C27 C 0.5528(4) 0.5000 0.2779(4) 0.0678(16) Uani 1.0 4 d .
C28 C 0.5895(5) 0.5000 0.2341(4) 0.087(2) Uani 1.0 4 d .
C29 C 0.6598(6) 0.5000 0.2523(6) 0.102(3) Uani 1.0 4 d .
C30 C 0.7034(5) 0.5000 0.3262(6) 0.103(3) Uani 1.0 4 d .
C31 C 0.6731(4) 0.5000 0.3764(5) 0.090(3) Uani 1.0 4 d .
C32 C 0.5000 0.40828(18) 0.5000 0.0440(12) Uani 1.0 4 d .
C33 C 0.5000 0.3574(2) 0.5000 0.0687(19) Uani 1.0 4 d .
C34 C 0.4364(4) 0.33300(19) 0.4649(5) 0.113(3) Uani 1.0 8 d .
C35 C 0.4375(5) 0.2841(3) 0.4670(7) 0.167(4) Uani 1.0 8 d .
C36 C 0.5000 0.2599(3) 0.5000 0.168(5) Uani 1.0 4 d .
C37 C 0.0362(2) 0.37302(12) 0.0232(3) 0.0466(9) Uani 1.0 8 d .
C38 C 0.07525(19) 0.41536(13) 0.0495(2) 0.0415(8) Uani 1.0 8 d .
C39 C 0.14971(19) 0.41620(13) 0.0981(2) 0.0447(9) Uani 1.0 8 d .
C40 C 0.1857(2) 0.45694(14) 0.1217(3) 0.0477(9) Uani 1.0 8 d .
C41 C 0.1502(3) 0.5000 0.0978(3) 0.0403(11) Uani 1.0 4 d .
C42 C 0.0746(3) 0.5000 0.0497(3) 0.0380(10) Uani 1.0 4 d .
C43 C 0.03764(19) 0.45729(12) 0.0248(2) 0.0377(7) Uani 1.0 8 d .
H3 H -0.3219 0.3623 0.1293 0.1317 Uiso 1.0 8 calc R
H5 H -0.5058 0.3609 0.1713 0.1346 Uiso 1.0 8 calc R
H6 H -0.5363 0.2884 0.1186 0.0924 Uiso 1.0 8 calc R
H7 H -0.4609 0.2536 0.0661 0.0697 Uiso 1.0 8 calc R
H10 H -0.0764 0.2202 0.2429 0.0758 Uiso 1.0 8 calc R
H12 H -0.0314 0.0930 0.3349 0.0877 Uiso 1.0 8 calc R
H14 H -0.1909 0.1086 0.1347 0.0546 Uiso 1.0 8 calc R
H15 H -0.2132 0.3834 0.0309 0.0480 Uiso 1.0 8 calc R
H16 H -0.1470 0.4503 0.0774 0.0482 Uiso 1.0 8 calc R
H18 H 0.0289 0.3708 0.1948 0.0498 Uiso 1.0 8 calc R
H19 H -0.0412 0.3063 0.1430 0.0525 Uiso 1.0 8 calc R
H23 H 0.1885 0.5701 0.2894 0.0561 Uiso 1.0 8 calc R
H24 H 0.3126 0.5677 0.3616 0.0587 Uiso 1.0 8 calc R
H27 H 0.5004 0.5000 0.2594 0.0813 Uiso 1.0 4 calc R
H29 H 0.6809 0.5000 0.2175 0.1218 Uiso 1.0 4 calc R
H30 H 0.7556 0.5000 0.3419 0.1242 Uiso 1.0 4 calc R
H31 H 0.7032 0.5000 0.4265 0.1084 Uiso 1.0 4 calc R
H34 H 0.3915 0.3489 0.4392 0.1350 Uiso 1.0 8 calc R
H36 H 0.5000 0.2271 0.5000 0.2018 Uiso 1.0 4 calc R
H37 H 0.0612 0.3444 0.0383 0.0559 Uiso 1.0 8 calc R
H39 H 0.1752 0.3879 0.1147 0.0537 Uiso 1.0 8 calc R
H40 H 0.2357 0.4565 0.1550 0.0572 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)
;
F F 0.0171 0.0103
;
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 88.47(7) yes 7_455 .
Ru1 Ru1 O2 90.18(7) yes 7_455 7_455
Ru1 Ru1 O3 89.72(7) yes 7_455 .
Ru1 Ru1 O4 89.60(7) yes 7_455 7_455
Ru1 Ru1 N1 173.88(10) yes 7_455 .
O1 Ru1 O2 178.42(9) yes . 7_455
O1 Ru1 O3 90.97(11) yes . .
O1 Ru1 O4 88.64(11) yes . 7_455
O1 Ru1 N1 85.55(11) yes . .
O2 Ru1 O3 89.85(11) yes 7_455 .
O2 Ru1 O4 90.52(11) yes 7_455 7_455
O2 Ru1 N1 95.82(11) yes 7_455 .
O3 Ru1 O4 179.23(10) yes . 7_455
O3 Ru1 N1 89.12(10) yes . .
O4 Ru1 N1 91.51(10) yes 7_455 .
Ru2 Ru2 O5 89.37(9) yes 2_656 .
Ru2 Ru2 O6 89.59(9) yes 2_656 2_656
Ru2 Ru2 O7 89.44(6) yes 2_656 .
Ru2 Ru2 O7 89.44(6) yes 2_656 4_565
Ru2 Ru2 N4 175.93(12) yes 2_656 .
O5 Ru2 O6 178.96(12) yes . 2_656
O5 Ru2 O7 90.27(9) yes . .
O5 Ru2 O7 90.27(9) yes . 4_565
O5 Ru2 N4 94.70(15) yes . .
O6 Ru2 O7 89.72(9) yes 2_656 .
O6 Ru2 O7 89.72(9) yes 2_656 4_565
O6 Ru2 N4 86.34(15) yes 2_656 .
O7 Ru2 O7 178.76(9) yes . 4_565
O7 Ru2 N4 90.54(6) yes . .
O7 Ru2 N4 90.54(6) yes 4_565 .
Ru1 O1 C1 120.0(3) yes . .
Ru1 O2 C1 118.1(3) yes 7_455 .
Ru1 O3 C8 117.77(19) yes . .
Ru1 O4 C8 117.5(3) yes 7_455 .
Ru2 O5 C25 118.1(4) yes . .
Ru2 O6 C25 117.5(4) yes 2_656 .
Ru2 O7 C32 118.2(3) yes . .
Ru1 N1 C15 115.00(19) yes . .
Ru1 N1 C19 127.1(3) yes . .
C15 N1 C19 117.9(3) yes . .
C20 N2 C20 114.4(3) yes . 4_565
C20 N3 C21 114.4(3) yes . .
Ru2 N4 C24 121.00(19) yes . .
Ru2 N4 C24 121.00(19) yes . 4_565
C24 N4 C24 117.5(4) yes . 4_565
O1 C1 O2 123.2(4) yes . .
O1 C1 C2 117.3(4) yes . .
O2 C1 C2 119.5(4) yes . .
C1 C2 C3 118.0(6) yes . .
C1 C2 C7 120.6(4) yes . .
C3 C2 C7 121.3(6) yes . .
C2 C3 C4 117.5(7) yes . .
F1 C4 C3 117.3(9) yes . .
F1 C4 C5 118.8(11) yes . .
C3 C4 C5 123.7(8) yes . .
C4 C5 C6 118.0(9) yes . .
C5 C6 C7 119.9(6) yes . .
C2 C7 C6 119.4(5) yes . .
O3 C8 O4 125.4(3) yes . .
O3 C8 C9 117.0(3) yes . .
O4 C8 C9 117.6(3) yes . .
C8 C9 C10 120.1(4) yes . .
C8 C9 C14 119.7(3) yes . .
C10 C9 C14 120.1(4) yes . .
C9 C10 C11 119.1(5) yes . .
F2 C11 C10 118.6(8) yes . .
F2 C11 C12 119.3(7) yes . .
C10 C11 C12 121.2(5) yes . .
C11 C12 C13 118.5(5) yes . .
F3 C13 C12 119.1(5) yes . .
F3 C13 C14 119.0(4) yes . .
C12 C13 C14 121.9(5) yes . .
C9 C14 C13 119.2(4) yes . .
N1 C15 C16 122.4(3) yes . .
C15 C16 C17 119.5(3) yes . .
C16 C17 C18 118.4(3) yes . .
C16 C17 C20 119.3(3) yes . .
C18 C17 C20 122.3(3) yes . .
C17 C18 C19 118.7(3) yes . .
N1 C19 C18 123.2(3) yes . .
N2 C20 N3 125.7(3) yes . .
N2 C20 C17 114.3(3) yes . .
N3 C20 C17 120.0(3) yes . .
N3 C21 N3 125.2(3) yes . 4_565
N3 C21 C22 117.39(17) yes . .
N3 C21 C22 117.39(17) yes 4_565 .
C21 C22 C23 121.26(18) yes . .
C21 C22 C23 121.26(18) yes . 4_565
C23 C22 C23 117.5(3) yes . 4_565
C22 C23 C24 119.0(4) yes . .
N4 C24 C23 123.5(4) yes . .
O5 C25 O6 125.5(7) yes . .
O5 C25 C26 118.5(5) yes . .
O6 C25 C26 116.1(5) yes . .
C25 C26 C27 120.6(6) yes . .
C25 C26 C31 119.4(6) yes . .
C27 C26 C31 120.0(8) yes . .
C26 C27 C28 116.5(7) yes . .
F4 C28 C27 117.2(8) yes . .
F4 C28 C29 115.2(10) yes . .
C27 C28 C29 127.7(9) yes . .
C28 C29 C30 116.4(12) yes . .
C29 C30 C31 121.8(10) yes . .
C26 C31 C30 117.6(8) yes . .
O7 C32 O7 124.7(5) yes . 2_656
O7 C32 C33 117.7(3) yes . .
O7 C32 C33 117.7(3) yes 2_656 .
C32 C33 C34 121.1(4) yes . .
C32 C33 C34 121.1(4) yes . 2_656
C34 C33 C34 117.9(6) yes . 2_656
C33 C34 C35 120.0(6) yes . .
F5 C35 C34 117.0(8) yes . .
F5 C35 C36 119.9(8) yes . .
C34 C35 C36 122.4(7) yes . .
C35 C36 C35 117.2(8) yes . 2_656
C37 C37 C38 121.2(4) yes 2_555 .
C37 C38 C39 122.2(4) yes . .
C37 C38 C43 118.4(3) yes . .
C39 C38 C43 119.4(4) yes . .
C38 C39 C40 121.0(4) yes . .
C39 C40 C41 121.6(4) yes . .
C40 C41 C40 123.1(4) yes . 4_565
C40 C41 C42 118.4(3) yes . .
C40 C41 C42 118.4(3) yes 4_565 .
C41 C42 C43 119.6(3) yes . .
C41 C42 C43 119.6(3) yes . 4_565
C43 C42 C43 120.7(4) yes . 4_565
C38 C43 C42 120.0(3) yes . .
C38 C43 C43 120.4(3) yes . 2_555
C42 C43 C43 119.6(4) yes . 2_555
C2 C3 H3 121.254 no . .
C4 C3 H3 121.246 no . .
C4 C5 H5 120.968 no . .
C6 C5 H5 120.985 no . .
C5 C6 H6 120.037 no . .
C7 C6 H6 120.054 no . .
C2 C7 H7 120.315 no . .
C6 C7 H7 120.313 no . .
C9 C10 H10 120.455 no . .
C11 C10 H10 120.441 no . .
C11 C12 H12 120.773 no . .
C13 C12 H12 120.774 no . .
C9 C14 H14 120.386 no . .
C13 C14 H14 120.393 no . .
N1 C15 H15 118.805 no . .
C16 C15 H15 118.799 no . .
C15 C16 H16 120.276 no . .
C17 C16 H16 120.270 no . .
C17 C18 H18 120.664 no . .
C19 C18 H18 120.666 no . .
N1 C19 H19 118.399 no . .
C18 C19 H19 118.372 no . .
C22 C23 H23 120.471 no . .
C24 C23 H23 120.480 no . .
N4 C24 H24 118.252 no . .
C23 C24 H24 118.263 no . .
C26 C27 H27 121.813 no . .
C28 C27 H27 121.690 no . .
C28 C29 H29 121.853 no . .
C30 C29 H29 121.765 no . .
C29 C30 H30 119.036 no . .
C31 C30 H30 119.130 no . .
C26 C31 H31 121.196 no . .
C30 C31 H31 121.204 no . .
C33 C34 H34 119.986 no . .
C35 C34 H34 120.030 no . .
C35 C36 H36 121.392 no . .
C35 C36 H36 121.388 no 2_656 .
C37 C37 H37 119.392 no 2_555 .
C38 C37 H37 119.401 no . .
C38 C39 H39 119.524 no . .
C40 C39 H39 119.508 no . .
C39 C40 H40 119.226 no . .
C41 C40 H40 119.183 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 2.2842(4) yes 7_455
Ru1 O1 2.058(3) yes .
Ru1 O2 2.068(3) yes 7_455
Ru1 O3 2.065(3) yes .
Ru1 O4 2.072(3) yes 7_455
Ru1 N1 2.274(3) yes .
Ru2 Ru2 2.2848(5) yes 2_656
Ru2 O5 2.065(5) yes .
Ru2 O6 2.062(5) yes 2_656
Ru2 O7 2.067(3) yes .
Ru2 O7 2.067(3) yes 4_565
Ru2 N4 2.299(4) yes .
F1 C4 1.359(12) yes .
F2 C11 1.333(14) yes .
F3 C13 1.314(6) yes .
F4 C28 1.403(9) yes .
F5 C35 1.327(15) yes .
O1 C1 1.279(5) yes .
O2 C1 1.263(5) yes .
O3 C8 1.272(4) yes .
O4 C8 1.272(4) yes .
O5 C25 1.252(7) yes .
O6 C25 1.276(6) yes .
O7 C32 1.267(4) yes .
N1 C15 1.349(4) yes .
N1 C19 1.341(4) yes .
N2 C20 1.341(4) yes .
N2 C20 1.341(4) yes 4_565
N3 C20 1.316(4) yes .
N3 C21 1.346(3) yes .
N4 C24 1.335(4) yes .
N4 C24 1.335(4) yes 4_565
C1 C2 1.476(7) yes .
C2 C3 1.382(9) yes .
C2 C7 1.359(7) yes .
C3 C4 1.351(16) yes .
C4 C5 1.380(13) yes .
C5 C6 1.358(10) yes .
C6 C7 1.412(9) yes .
C8 C9 1.492(5) yes .
C9 C10 1.383(6) yes .
C9 C14 1.386(6) yes .
C10 C11 1.400(7) yes .
C11 C12 1.373(8) yes .
C12 C13 1.376(6) yes .
C13 C14 1.382(6) yes .
C15 C16 1.379(5) yes .
C16 C17 1.387(4) yes .
C17 C18 1.395(5) yes .
C17 C20 1.486(5) yes .
C18 C19 1.379(5) yes .
C21 C22 1.479(5) yes .
C22 C23 1.397(4) yes .
C22 C23 1.397(4) yes 4_565
C23 C24 1.372(5) yes .
C25 C26 1.486(10) yes .
C26 C27 1.382(9) yes .
C26 C31 1.414(10) yes .
C27 C28 1.346(15) yes .
C28 C29 1.287(15) yes .
C29 C30 1.397(15) yes .
C30 C31 1.365(18) yes .
C32 C33 1.473(8) yes .
C33 C34 1.369(7) yes .
C33 C34 1.369(7) yes 2_656
C34 C35 1.417(9) yes .
C35 C36 1.343(10) yes .
C37 C37 1.365(5) yes 2_555
C37 C38 1.433(5) yes .
C38 C39 1.408(5) yes .
C38 C43 1.407(5) yes .
C39 C40 1.362(6) yes .
C40 C41 1.418(5) yes .
C41 C42 1.423(7) yes .
C42 C43 1.423(5) yes .
C42 C43 1.423(5) yes 4_565
C43 C43 1.426(5) yes 2_555
C3 H3 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C12 H12 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 0.950 no .
C29 H29 0.949 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C34 H34 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 C2 3.567(10) no .
F1 C6 3.580(9) no .
F2 C13 3.575(14) no .
F3 C9 3.582(6) no .
F3 C11 3.559(7) no .
F4 C26 3.599(9) no .
F4 C30 3.554(11) no .
F5 C33 3.592(13) no .
F5 C35 3.512(15) no 2_656
O1 C3 2.716(10) no .
O1 C7 3.591(6) no .
O1 C8 3.567(4) no .
O1 C8 3.488(5) no 7_455
O1 C15 3.183(5) no .
O2 C3 3.594(9) no .
O2 C7 2.794(7) no .
O2 C8 3.573(4) no .
O2 C8 3.534(5) no 7_455
O3 C1 3.579(5) no .
O3 C1 3.536(6) no 7_455
O3 C10 2.776(5) no .
O3 C19 3.314(5) no .
O4 C1 3.569(5) no .
O4 C1 3.553(6) no 7_455
O4 C14 2.781(5) no .
O4 C15 3.147(4) no 7_455
O5 C27 2.788(11) no .
O5 C32 3.545(5) no .
O6 C31 2.742(12) no .
O6 C32 3.546(5) no .
O7 C24 3.146(4) no 4_565
O7 C25 3.542(7) no .
O7 C25 3.533(6) no 2_656
O7 C34 2.781(7) no .
O7 C34 3.585(6) no 2_656
N1 C17 2.785(4) no .
N2 N3 2.364(4) no 4_565
N2 C16 2.718(4) no .
N2 C16 2.718(4) no 4_565
N2 C17 2.376(4) no 4_565
N2 C21 2.659(5) no .
N3 C18 2.889(4) no .
N3 C20 2.668(4) no 4_565
N3 C23 2.823(4) no 4_565
N4 C22 2.789(5) no .
N4 C23 2.385(5) no 4_565
C2 C5 2.756(12) no .
C3 C6 2.770(10) no .
C4 C7 2.712(10) no .
C9 C12 2.785(6) no .
C10 C13 2.755(7) no .
C11 C14 2.760(6) no .
C15 C18 2.728(5) no .
C16 C19 2.716(5) no .
C17 C20 3.594(5) no 4_565
C20 C22 3.593(5) no .
C22 C24 2.386(5) no 4_565
C23 C24 2.708(5) no 4_565
C26 C29 2.758(16) no .
C27 C30 2.737(12) no .
C28 C31 2.689(11) no .
C33 C35 2.413(9) no 2_656
C33 C36 2.823(11) no .
C34 C35 2.718(10) no 2_656
C37 C43 2.811(5) no 2_555
C38 C38 2.851(5) no 2_555
C38 C41 2.829(5) no .
C39 C42 2.810(5) no .
C40 C43 2.801(5) no .
C42 C42 2.833(7) no 2_555
Ru2 O7 3.066(3) no 3_666
Ru2 C32 2.891(5) no 3_666
F1 F4 3.058(7) no 1_455
F1 C28 2.973(8) no 1_455
F1 C29 2.993(8) no 1_455
F2 C33 3.217(15) no 7_556
F2 C34 3.415(15) no 7_556
F2 C34 3.16(2) no 8_455
F2 C35 3.554(18) no 7_556
F2 C35 3.37(3) no 8_455
F2 C36 3.574(15) no 7_556
F3 F3 2.886(5) no 4_555
F3 O5 3.319(5) no 5_445
F3 N4 3.585(7) no 5_445
F3 C24 3.398(7) no 5_445
F3 C27 3.592(8) no 5_445
F3 C40 3.487(5) no 8_455
F4 F1 3.058(7) no 1_655
F4 F1 3.058(7) no 4_665
O2 C6 3.542(6) no 2_455
O3 C6 3.419(7) no 8_555
O5 F3 3.319(5) no 5_555
O5 F3 3.319(5) no 8_555
O5 C32 3.545(5) no 3_666
O6 O7 2.912(5) no 3_666
O6 C32 3.546(5) no 3_666
O7 C12 3.417(7) no 8_555
N1 C37 3.500(7) no 2_555
N3 C40 3.597(7) no .
N4 F3 3.585(7) no 5_555
N4 F3 3.585(7) no 8_555
C5 C9 3.556(11) no 8_455
C5 C10 3.480(12) no 8_455
C6 O2 3.542(6) no 2_455
C6 O3 3.419(7) no 8_455
C6 C10 3.596(10) no 8_455
C7 C7 3.346(7) no 2_455
C9 C5 3.556(11) no 8_555
C10 C5 3.480(12) no 8_555
C10 C6 3.596(10) no 8_555
C11 C34 3.501(12) no 8_455
C12 O7 3.417(7) no 8_455
C15 C37 3.589(7) no 2_555
C15 C38 3.516(7) no 2_555
C15 C39 3.532(7) no 2_555
C16 C38 3.357(7) no 2_555
C16 C43 3.569(7) no 2_555
C18 C37 3.377(7) no .
C19 C37 3.590(7) no .
C19 C37 3.495(7) no 2_555
C20 C42 3.587(8) no .
C20 C43 3.374(6) no .
C21 C41 3.324(10) no .
C21 C42 3.566(9) no .
C22 C40 3.519(8) no .
C22 C40 3.519(8) no 4_565
C22 C41 3.517(9) no .
C23 C40 3.490(7) no 4_565
C24 F3 3.398(7) no 5_555
C25 O7 3.533(6) no 3_666
C27 F3 3.592(8) no 5_555
C27 F3 3.592(8) no 8_555
C28 F1 2.973(8) no 1_655
C28 F1 2.973(8) no 4_665
C29 F1 2.993(8) no 1_655
C29 F1 2.993(8) no 4_665
C33 F2 3.217(15) no 7_556
C33 F2 3.217(15) no 8_555
C34 F2 3.415(15) no 7_556
C34 F2 3.16(2) no 8_555
C34 C11 3.501(12) no 8_555
C35 F2 3.554(18) no 7_556
C35 F2 3.37(3) no 8_555
C36 F2 3.574(15) no 7_556
C36 F2 3.574(15) no 8_555
C37 N1 3.500(7) no 2_555
C37 C15 3.589(7) no 2_555
C37 C18 3.377(7) no .
C37 C19 3.590(7) no .
C37 C19 3.495(7) no 2_555
C38 C15 3.516(7) no 2_555
C38 C16 3.357(7) no 2_555
C39 C15 3.532(7) no 2_555
C40 F3 3.487(5) no 8_555
C40 N3 3.597(7) no .
C40 C22 3.519(8) no .
C40 C23 3.490(7) no 4_565
C41 C21 3.324(10) no .
C41 C22 3.517(9) no .
C42 C20 3.587(8) no .
C42 C20 3.587(8) no 4_565
C42 C21 3.566(9) no .
C42 C43 2.463(6) no 3_565
C43 C16 3.569(7) no 2_555
C43 C20 3.374(6) no .
C43 C43 2.855(5) no 3_565
Ru1 H15 3.0288 no .
Ru1 H19 3.3133 no .
Ru2 H24 3.1842 no .
Ru2 H24 3.1842 no 4_565
F1 H3 2.5018 no .
F1 H5 2.5573 no .
F2 H10 2.5490 no .
F2 H12 2.5388 no .
F3 H12 2.5226 no .
F3 H14 2.5216 no .
F4 H27 2.5248 no .
F4 H29 2.4290 no .
F5 H34 2.5243 no .
F5 H36 2.5255 no .
O1 H3 2.4059 no .
O1 H15 2.8413 no .
O2 H7 2.5040 no .
O2 H19 3.4864 no 7_455
O3 H10 2.4891 no .
O3 H19 2.8789 no .
O4 H14 2.4861 no .
O4 H15 2.6064 no 7_455
O5 H27 2.5242 no .
O6 H31 2.4499 no .
O7 H24 2.5313 no 4_565
O7 H34 2.4938 no .
N1 H16 3.2410 no .
N1 H18 3.2425 no .
N2 H16 2.3793 no .
N2 H16 2.3793 no 4_565
N3 H18 2.6129 no .
N3 H23 2.5162 no 4_565
N4 H23 3.2317 no .
N4 H23 3.2317 no 4_565
N4 H24 1.9710 no 4_565
C1 H3 2.6156 no .
C1 H7 2.6293 no .
C2 H6 3.2480 no .
C3 H5 3.2564 no .
C3 H7 3.2458 no .
C4 H6 3.2129 no .
C5 H3 3.2632 no .
C5 H7 3.2536 no .
C7 H3 3.2487 no .
C7 H5 3.2647 no .
C8 H10 2.6564 no .
C8 H14 2.6494 no .
C10 H12 3.2765 no .
C10 H14 3.2591 no .
C12 H10 3.2706 no .
C12 H14 3.2638 no .
C14 H10 3.2601 no .
C14 H12 3.2669 no .
C15 H19 3.1607 no .
C16 H18 3.2554 no .
C17 H15 3.2418 no .
C17 H19 3.2394 no .
C18 H16 3.2543 no .
C19 H15 3.1618 no .
C20 H16 2.6380 no .
C20 H18 2.7101 no .
C21 H23 2.6833 no .
C21 H23 2.6833 no 4_565
C22 H23 2.0492 no 4_565
C22 H24 3.2381 no .
C22 H24 3.2381 no 4_565
C23 H23 3.2557 no 4_565
C24 H24 3.1378 no 4_565
C25 H27 2.6809 no .
C25 H31 2.6785 no .
C26 H30 3.2400 no .
C27 H29 3.2124 no .
C27 H31 3.2830 no .
C28 H30 3.1367 no .
C29 H27 3.2040 no .
C29 H31 3.2756 no .
C31 H27 3.2910 no .
C31 H29 3.2738 no .
C32 H34 2.6408 no .
C32 H34 2.6408 no 2_656
C33 H34 2.0192 no 2_656
C34 H34 3.2100 no 2_656
C34 H36 3.2817 no .
C36 H34 3.2638 no .
C36 H34 3.2638 no 2_656
C37 H39 2.6686 no .
C38 H37 3.2927 no 2_555
C38 H40 3.2633 no .
C39 H37 2.6754 no .
C40 H40 2.6796 no 4_565
C41 H39 3.2793 no .
C41 H39 3.2793 no 4_565
C41 H40 2.0555 no 4_565
C42 H40 3.2968 no .
C42 H40 3.2968 no 4_565
C43 H37 3.2964 no .
C43 H39 3.2872 no .
H3 H15 3.5063 no .
H5 H6 2.3236 no .
H6 H7 2.3668 no .
H10 H19 3.4446 no .
H14 H15 3.1326 no 7_455
H15 H16 2.3160 no .
H16 H16 2.8794 no 4_565
H18 H19 2.3152 no .
H18 H23 3.4249 no 4_565
H23 H24 2.3040 no .
H24 H34 2.9637 no 4_565
H29 H30 2.3580 no .
H30 H31 2.3197 no .
H37 H37 2.2978 no 2_555
H37 H39 2.5069 no .
H39 H40 2.2933 no .
H40 H40 2.5181 no 4_565
F1 H29 3.0287 no 1_455
F2 H34 3.5227 no 8_455
F3 H24 3.3289 no 5_445
F3 H27 2.7553 no 5_445
F3 H40 2.5425 no 8_455
O2 H6 2.9834 no 2_455
O2 H7 3.2731 no 2_455
O2 H37 3.1961 no 8_455
O3 H6 2.4778 no 8_555
O4 H39 3.0330 no 8_455
O5 H12 2.8235 no 5_555
O5 H12 2.8235 no 8_555
O7 H12 2.7450 no 8_555
N1 H37 3.2490 no 2_555
C1 H6 3.4372 no 2_455
C6 H10 3.5410 no 8_455
C6 H19 3.4054 no 8_455
C7 H7 3.0439 no 2_455
C7 H19 3.5827 no 8_455
C8 H6 2.8798 no 8_555
C9 H5 2.8675 no 8_555
C9 H6 3.0503 no 8_555
C10 H5 2.8763 no 8_555
C10 H6 3.0755 no 8_555
C11 H5 3.0506 no 8_555
C11 H34 3.5010 no 8_455
C12 H5 3.1861 no 8_555
C12 H24 3.5301 no 5_445
C12 H34 3.5742 no 8_455
C13 H5 3.1658 no 8_555
C13 H24 3.4936 no 5_445
C13 H27 3.4532 no 5_445
C13 H40 3.1326 no 8_455
C14 H5 3.0141 no 8_555
C14 H39 3.1056 no 8_455
C14 H40 3.0514 no 8_455
C15 H37 3.5625 no 2_555
C15 H39 3.5220 no 2_555
C18 H37 3.5476 no .
C19 H37 3.4110 no 2_555
C22 H40 3.4430 no .
C22 H40 3.4430 no 4_565
C23 H40 3.2007 no 4_565
C24 H40 3.5953 no 4_565
C25 H12 3.2340 no 5_555
C25 H12 3.2340 no 8_555
C26 H12 3.5999 no 5_555
C26 H12 3.5999 no 8_555
C27 H12 3.5838 no 5_555
C27 H12 3.5838 no 8_555
C32 H12 3.1419 no 7_556
C32 H12 3.1419 no 8_555
C33 H12 3.4541 no 7_556
C33 H12 3.4541 no 8_555
C37 H18 3.5250 no .
C38 H16 3.5296 no 2_555
C39 H14 3.0201 no 8_555
C39 H15 3.4402 no 2_555
C40 H14 3.0166 no 8_555
C40 H23 3.4540 no 4_565
C43 H16 3.5316 no 2_555
H5 C9 2.8675 no 8_455
H5 C10 2.8763 no 8_455
H5 C11 3.0506 no 8_455
H5 C12 3.1861 no 8_455
H5 C13 3.1658 no 8_455
H5 C14 3.0141 no 8_455
H5 H10 3.3360 no 8_455
H5 H14 3.5404 no 8_455
H6 O2 2.9834 no 2_455
H6 O3 2.4778 no 8_455
H6 C1 3.4372 no 2_455
H6 C8 2.8798 no 8_455
H6 C9 3.0503 no 8_455
H6 C10 3.0755 no 8_455
H6 H10 2.9241 no 8_455
H6 H19 2.7919 no 8_455
H7 O2 3.2731 no 2_455
H7 C7 3.0439 no 2_455
H7 H7 2.4996 no 2_455
H7 H19 3.1431 no 8_455
H7 H37 2.9587 no 8_455
H10 C6 3.5410 no 8_555
H10 H5 3.3360 no 8_555
H10 H6 2.9241 no 8_555
H12 O5 2.8235 no 5_445
H12 O7 2.7450 no 8_455
H12 C25 3.2340 no 5_445
H12 C26 3.5999 no 5_445
H12 C27 3.5838 no 5_445
H12 C32 3.1419 no 7_556
H12 C33 3.4541 no 7_556
H12 H24 3.4095 no 5_445
H12 H27 3.2748 no 5_445
H12 H34 3.4809 no 8_455
H14 C39 3.0201 no 8_455
H14 C40 3.0166 no 8_455
H14 H5 3.5404 no 8_555
H14 H39 2.5122 no 8_455
H14 H40 2.5078 no 8_455
H15 C39 3.4402 no 2_555
H15 H39 3.3110 no 2_555
H16 C38 3.5296 no 2_555
H16 C43 3.5316 no 2_555
H18 C37 3.5250 no .
H18 H37 3.5448 no .
H19 C6 3.4054 no 8_555
H19 C7 3.5827 no 8_555
H19 H6 2.7919 no 8_555
H19 H7 3.1431 no 8_555
H23 C40 3.4540 no 4_565
H23 H40 3.2904 no 4_565
H24 F3 3.3289 no 5_555
H24 C12 3.5301 no 5_555
H24 C13 3.4936 no 5_555
H24 H12 3.4095 no 5_555
H27 F3 2.7553 no 5_555
H27 F3 2.7553 no 8_555
H27 C13 3.4532 no 5_555
H27 C13 3.4532 no 8_555
H27 H12 3.2748 no 5_555
H27 H12 3.2748 no 8_555
H29 F1 3.0287 no 1_655
H29 F1 3.0287 no 4_665
H34 F2 3.5227 no 8_555
H34 C11 3.5010 no 8_555
H34 C12 3.5742 no 8_555
H34 H12 3.4809 no 8_555
H37 O2 3.1961 no 8_555
H37 N1 3.2490 no 2_555
H37 C15 3.5625 no 2_555
H37 C18 3.5476 no .
H37 C19 3.4110 no 2_555
H37 H7 2.9587 no 8_555
H37 H18 3.5448 no .
H39 O4 3.0330 no 8_555
H39 C14 3.1056 no 8_555
H39 C15 3.5220 no 2_555
H39 H14 2.5122 no 8_555
H39 H15 3.3110 no 2_555
H40 F3 2.5425 no 8_555
H40 C13 3.1326 no 8_555
H40 C14 3.0514 no 8_555
H40 C22 3.4430 no .
H40 C23 3.2007 no 4_565
H40 C24 3.5953 no 4_565
H40 H14 2.5078 no 8_555
H40 H23 3.2904 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 -0.033 -0.006 0.472 5151 950 ' '
