#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101863.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_4101863
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Natsuko Motokawa'
'Satoshi Matsunaga'
'Masahiro Yamashita'
'Kunihisa Sugimoto'
'Tatsuya Mori'
'Naoki Toyota'
'Kim R. Dunbar'
_publ_section_title
;
 Control of Charge Transfer in a Series of Ru2II,II/TCNQ Two-Dimensional
 Networks by Tuning the Electron Affinity of TCNQ Units: A Route to
 Synergistic Magnetic/Conducting Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1532
_journal_page_last               1544
_journal_paper_doi               10.1021/ja909489s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C52 H30 F28 N4 O16 Ru4 '
_chemical_formula_sum            'C52 H30 F28 N4 O16 Ru4'
_chemical_formula_weight         1903.06
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.627(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.542(14)
_cell_length_b                   20.644(16)
_cell_length_c                   8.788(7)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    117.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.3
_cell_volume                     3161(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      117.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14607
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         31.13
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            greenishblue
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3327
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2288
_reflns_number_total             3338
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja909489s_si_005.cif
_cod_data_source_block           '__Ru2-CF3-TCNQF4'
_cod_original_formula_sum        'C52 H30 F28 N4 O16 Ru4 '
_cod_database_code               4101863
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.23103(3) 0.19962(2) 0.45364(6) 0.02963(15) Uani 1.00 1 d . . .
F(1) F 0.3438(3) 0.2376(2) 0.0072(5) 0.084(2) Uani 1.00 1 d . . .
F(2) F 0.4233(2) 0.3014(2) 0.1368(5) 0.0730(17) Uani 1.00 1 d . . .
F(3) F 0.3152(2) 0.3364(2) 0.0301(5) 0.0721(17) Uani 1.00 1 d . . .
F(4) F 0.0382(3) 0.3911(2) 0.3307(6) 0.096(2) Uani 1.00 1 d . . .
F(5) F -0.0151(2) 0.3001(2) 0.3420(6) 0.086(2) Uani 1.00 1 d . . .
F(6) F 0.0394(3) 0.3239(3) 0.1483(6) 0.108(2) Uani 1.00 1 d . . .
F(7) F 0.0566(2) 0.11494(15) 0.1144(4) 0.0371(11) Uani 1.00 1 d . . .
O(1) O 0.2821(2) 0.2174(2) 0.2609(4) 0.0351(13) Uani 1.00 1 d . . .
O(2) O 0.1298(2) 0.2410(2) 0.3525(4) 0.0357(14) Uani 1.00 1 d . . .
O(3) O 0.1821(2) 0.1830(2) 0.6523(5) 0.0347(13) Uani 1.00 1 d . . .
O(4) O 0.3328(2) 0.1609(2) 0.5547(4) 0.0370(13) Uani 1.00 1 d . . .
N(1) N 0.1901(3) 0.1024(2) 0.3579(5) 0.0287(15) Uani 1.00 1 d . . .
C(1) C 0.3135(4) 0.2721(3) 0.2487(7) 0.037(2) Uani 1.00 1 d . . .
C(2) C 0.3500(4) 0.2868(3) 0.1035(8) 0.043(2) Uani 1.00 1 d . . .
C(3) C 0.1206(3) 0.3011(3) 0.3716(7) 0.0325(19) Uani 1.00 1 d . . .
C(4) C 0.0464(4) 0.3303(3) 0.2951(9) 0.047(2) Uani 1.00 1 d . . .
C(5) C 0.1618(3) 0.0579(2) 0.3032(6) 0.0243(17) Uani 1.00 1 d . . .
C(6) C 0.1268(5) 0.0000 0.2384(9) 0.024(2) Uani 1.00 2 d S . .
C(7) C 0.0634(4) 0.0000 0.1225(9) 0.022(2) Uani 1.00 2 d S . .
C(8) C 0.0292(3) 0.0573(2) 0.0573(6) 0.0252(17) Uani 1.00 1 d . . .
C(9) C 0.3760(11) 0.000000(10) 0.358(2) 0.201(11) Uani 1.00 2 d S . .
C(10) C 0.3505(10) 0.0000 0.189(2) 0.098(6) Uani 1.00 2 d S . .
C(11) C 0.3410(6) 0.0592(4) 0.1175(17) 0.098(4) Uani 1.00 1 d . . .
C(12) C 0.3162(7) 0.0580(5) -0.0472(18) 0.111(5) Uani 1.00 1 d . . .
C(13) C 0.3040(11) 0.0000 -0.122(2) 0.101(7) Uani 1.00 2 d S . .
C(14) C 0.2806(10) 0.000000(10) -0.285(2) 0.148(9) Uani 1.00 2 d S . .
C(15) C 0.000000(10) -0.1413(5) 0.500000(10) 0.068(4) Uani 1.00 2 d S . .
C(16) C 0.0000 -0.0680(4) 0.5000 0.040(3) Uani 1.00 2 d S . .
C(17) C -0.0538(4) -0.0336(3) 0.4040(7) 0.041(2) Uani 1.00 1 d . . .
H(1) H 0.4255 0.0190 0.3760 0.238 Uiso 1.00 1 c R . .
H(2) H 0.3781 -0.0433 0.3951 0.238 Uiso 1.00 1 c R . .
H(3) H 0.3409 0.0243 0.4100 0.238 Uiso 1.00 1 c R . .
H(4) H 0.3504 0.0987 0.1719 0.120 Uiso 1.00 1 c R . .
H(5) H 0.3085 0.0974 -0.1024 0.132 Uiso 1.00 1 c R . .
H(6) H 0.2509 0.0376 -0.3116 0.176 Uiso 1.00 1 c R . .
H(7) H 0.2508 -0.0375 -0.3116 0.176 Uiso 1.00 1 c R . .
H(8) H 0.3248 0.0000 -0.3379 0.176 Uiso 0.50 2 c R . .
H(9) H -0.0176 -0.1566 0.5917 0.080 Uiso 1.00 1 c R . .
H(10) H 0.0506 -0.1566 0.4940 0.080 Uiso 1.00 1 c R . .
H(11) H -0.0330 -0.1566 0.4143 0.080 Uiso 1.00 1 c R . .
H(12) H -0.0912 -0.0564 0.3377 0.049 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
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_2
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.67(12) yes 7_556 . .
Ru(1) Ru(1) O(2) 88.69(11) yes 7_556 . .
Ru(1) Ru(1) O(3) 88.97(11) yes 7_556 . .
Ru(1) Ru(1) O(4) 89.83(11) yes 7_556 . .
Ru(1) Ru(1) N(1) 177.96(12) yes 7_556 . .
O(1) Ru(1) O(2) 90.37(17) yes . . .
O(1) Ru(1) O(3) 178.27(17) yes . . .
O(1) Ru(1) O(4) 89.20(17) yes . . .
O(1) Ru(1) N(1) 90.10(18) yes . . .
O(2) Ru(1) O(3) 90.67(17) yes . . .
O(2) Ru(1) O(4) 178.46(16) yes . . .
O(2) Ru(1) N(1) 89.28(17) yes . . .
O(3) Ru(1) O(4) 89.73(17) yes . . .
O(3) Ru(1) N(1) 91.29(17) yes . . .
O(4) Ru(1) N(1) 92.19(17) yes . . .
Ru(1) O(1) C(1) 117.9(4) yes . . .
Ru(1) O(2) C(3) 117.7(3) yes . . .
Ru(1) O(3) C(1) 117.5(4) yes . . 7_556
Ru(1) O(4) C(3) 117.4(3) yes . . 7_556
Ru(1) N(1) C(5) 171.6(4) yes . . .
O(1) C(1) O(3) 125.9(6) yes . . 7_556
O(1) C(1) C(2) 118.5(6) yes . . .
O(3) C(1) C(2) 115.6(6) yes 7_556 . .
F(1) C(2) F(2) 109.0(6) yes . . .
F(1) C(2) F(3) 106.5(5) yes . . .
F(1) C(2) C(1) 111.8(6) yes . . .
F(2) C(2) F(3) 108.4(6) yes . . .
F(2) C(2) C(1) 110.7(5) yes . . .
F(3) C(2) C(1) 110.3(6) yes . . .
O(2) C(3) O(4) 126.3(5) yes . . 7_556
O(2) C(3) C(4) 116.5(5) yes . . .
O(4) C(3) C(4) 117.1(5) yes 7_556 . .
F(4) C(4) F(5) 104.9(6) yes . . .
F(4) C(4) F(6) 109.8(7) yes . . .
F(4) C(4) C(3) 112.8(6) yes . . .
F(5) C(4) F(6) 105.7(6) yes . . .
F(5) C(4) C(3) 110.8(6) yes . . .
F(6) C(4) C(3) 112.4(6) yes . . .
N(1) C(5) C(6) 178.0(6) yes . . .
C(5) C(6) C(5) 113.2(6) yes . . 4_555
C(5) C(6) C(7) 123.4(3) yes . . .
C(5) C(6) C(7) 123.4(3) yes 4_555 . .
C(6) C(7) C(8) 123.4(3) yes . . .
C(6) C(7) C(8) 123.4(3) yes . . 4_555
C(8) C(7) C(8) 113.1(6) yes . . 4_555
F(7) C(8) C(7) 117.8(4) yes . . .
F(7) C(8) C(8) 118.7(4) yes . . 2_555
C(7) C(8) C(8) 123.4(5) yes . . 2_555
C(9) C(10) C(11) 117.2(8) yes . . .
C(9) C(10) C(11) 117.2(8) yes . . 4_555
C(11) C(10) C(11) 125.6(15) yes . . 4_555
C(10) C(11) C(12) 116.2(11) yes . . .
C(11) C(12) C(13) 120.1(11) yes . . .
C(12) C(13) C(12) 121.8(15) yes . . 4_555
C(12) C(13) C(14) 119.1(9) yes . . .
C(12) C(13) C(14) 119.1(9) yes 4_555 . .
C(15) C(16) C(17) 120.8(4) yes . . .
C(15) C(16) C(17) 120.8(4) yes . . 2_556
C(17) C(16) C(17) 118.4(7) yes . . 2_556
C(16) C(17) C(17) 120.8(6) yes . . 4_555
C(10) C(9) H(1) 109.0 no . . .
C(10) C(9) H(1) 109.0 no . . 4_555
C(10) C(9) H(2) 109.5 no . . .
C(10) C(9) H(2) 109.5 no . . 4_555
C(10) C(9) H(3) 109.9 no . . .
C(10) C(9) H(3) 109.9 no . . 4_555
H(1) C(9) H(1) 48.9 no . . 4_555
H(1) C(9) H(2) 109.5 no . . .
H(1) C(9) H(2) 63.6 no . . 4_555
H(1) C(9) H(3) 109.5 no . . .
H(1) C(9) H(3) 140.3 no . . 4_555
H(1) C(9) H(2) 63.6 no 4_555 . .
H(1) C(9) H(2) 109.5 no 4_555 . 4_555
H(1) C(9) H(3) 140.3 no 4_555 . .
H(1) C(9) H(3) 109.5 no 4_555 . 4_555
H(2) C(9) H(2) 140.3 no . . 4_555
H(2) C(9) H(3) 109.5 no . . .
H(2) C(9) H(3) 48.9 no . . 4_555
H(2) C(9) H(3) 48.9 no 4_555 . .
H(2) C(9) H(3) 109.5 no 4_555 . 4_555
H(3) C(9) H(3) 63.6 no . . 4_555
C(10) C(11) H(4) 121.9 no . . .
C(12) C(11) H(4) 121.9 no . . .
C(11) C(12) H(5) 119.9 no . . .
C(13) C(12) H(5) 120.0 no . . .
C(13) C(14) H(6) 109.4 no . . .
C(13) C(14) H(6) 109.4 no . . 4_555
C(13) C(14) H(7) 109.4 no . . .
C(13) C(14) H(7) 109.4 no . . 4_555
C(13) C(14) H(8) 109.6 no . . .
H(6) C(14) H(6) 109.6 no . . 4_555
H(6) C(14) H(7) 109.5 no . . .
H(6) C(14) H(7) 0.2 no . . 4_555
H(6) C(14) H(8) 109.4 no . . .
H(6) C(14) H(7) 0.2 no 4_555 . .
H(6) C(14) H(7) 109.5 no 4_555 . 4_555
H(6) C(14) H(8) 109.4 no 4_555 . .
H(7) C(14) H(7) 109.3 no . . 4_555
H(7) C(14) H(8) 109.6 no . . .
H(7) C(14) H(8) 109.6 no 4_555 . .
C(16) C(15) H(9) 109.5 no . . .
C(16) C(15) H(9) 109.5 no . . 2_556
C(16) C(15) H(10) 109.5 no . . .
C(16) C(15) H(10) 109.5 no . . 2_556
C(16) C(15) H(11) 109.5 no . . .
C(16) C(15) H(11) 109.5 no . . 2_556
H(9) C(15) H(9) 141.1 no . . 2_556
H(9) C(15) H(10) 109.5 no . . .
H(9) C(15) H(10) 56.2 no . . 2_556
H(9) C(15) H(11) 109.5 no . . .
H(9) C(15) H(11) 56.2 no . . 2_556
H(9) C(15) H(10) 56.2 no 2_556 . .
H(9) C(15) H(10) 109.5 no 2_556 . 2_556
H(9) C(15) H(11) 56.2 no 2_556 . .
H(9) C(15) H(11) 109.5 no 2_556 . 2_556
H(10) C(15) H(10) 141.1 no . . 2_556
H(10) C(15) H(11) 109.5 no . . .
H(10) C(15) H(11) 56.3 no . . 2_556
H(10) C(15) H(11) 56.3 no 2_556 . .
H(10) C(15) H(11) 109.5 no 2_556 . 2_556
H(11) C(15) H(11) 141.1 no . . 2_556
C(16) C(17) H(12) 119.5 no . . .
C(17) C(17) H(12) 119.7 no 4_555 . .
C(14) H(6) H(7) 90.3 no . . 4_555
C(14) H(7) H(6) 89.5 no . . 4_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.3040(6) yes . 7_556
Ru(1) O(1) 2.039(4) yes . .
Ru(1) O(2) 2.075(4) yes . .
Ru(1) O(3) 2.061(4) yes . .
Ru(1) O(4) 2.060(4) yes . .
Ru(1) N(1) 2.260(4) yes . .
F(1) C(2) 1.319(9) yes . .
F(2) C(2) 1.320(9) yes . .
F(3) C(2) 1.321(8) yes . .
F(4) C(4) 1.306(9) yes . .
F(5) C(4) 1.350(10) yes . .
F(6) C(4) 1.289(10) yes . .
F(7) C(8) 1.359(6) yes . .
O(1) C(1) 1.265(8) yes . .
O(2) C(3) 1.265(7) yes . .
O(3) C(1) 1.267(8) yes . 7_556
O(4) C(3) 1.257(7) yes . 7_556
N(1) C(5) 1.126(7) yes . .
C(1) C(2) 1.524(10) yes . .
C(3) C(4) 1.518(10) yes . .
C(5) C(6) 1.431(7) yes . .
C(6) C(7) 1.419(11) yes . .
C(7) C(8) 1.416(6) yes . .
C(7) C(8) 1.416(6) yes . 4_555
C(8) C(8) 1.351(7) yes . 2_555
C(9) C(10) 1.50(2) yes . .
C(10) C(11) 1.375(14) yes . .
C(10) C(11) 1.375(14) yes . 4_555
C(11) C(12) 1.46(2) yes . .
C(12) C(13) 1.369(15) yes . .
C(13) C(14) 1.44(2) yes . .
C(15) C(16) 1.513(14) yes . .
C(16) C(17) 1.387(8) yes . .
C(16) C(17) 1.387(8) yes . 2_556
C(17) C(17) 1.386(9) yes . 4_555
C(9) H(1) 0.950 no . .
C(9) H(1) 0.950 no . 4_555
C(9) H(2) 0.950 no . .
C(9) H(2) 0.950 no . 4_555
C(9) H(3) 0.950 no . .
C(9) H(3) 0.950 no . 4_555
C(11) H(4) 0.950 no . .
C(12) H(5) 0.950 no . .
C(14) H(6) 0.950 no . .
C(14) H(6) 0.950 no . 4_555
C(14) H(7) 0.950 no . .
C(14) H(7) 0.950 no . 4_555
C(14) H(8) 0.950 no . .
C(15) H(9) 0.950 no . .
C(15) H(9) 0.950 no . 2_556
C(15) H(10) 0.950 no . .
C(15) H(10) 0.950 no . 2_556
C(15) H(11) 0.950 no . .
C(15) H(11) 0.950 no . 2_556
C(17) H(12) 0.950 no . .
H(6) H(7) 0.003 no . 4_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F(1) F(1) 3.317(8) ? . 7_555
F(1) F(3) 3.163(7) ? . 7_555
F(1) F(6) 2.886(8) ? . 7_555
F(1) O(1) 3.176(6) ? . 7_555
F(1) O(2) 3.278(6) ? . 7_555
F(1) C(1) 3.358(8) ? . 7_555
F(1) C(2) 3.463(9) ? . 7_555
F(1) C(3) 3.549(8) ? . 7_555
F(2) F(5) 2.890(7) ? . 8_555
F(2) F(6) 3.284(8) ? . 8_555
F(2) F(7) 2.858(6) ? . 7_555
F(2) F(7) 2.932(6) ? . 8_555
F(2) C(8) 3.529(7) ? . 7_555
F(2) C(8) 3.572(7) ? . 8_555
F(2) C(15) 3.522(5) ? . 5_555
F(3) F(1) 3.163(7) ? . 7_555
F(3) F(7) 2.887(6) ? . 7_555
F(3) O(1) 3.112(6) ? . 7_555
F(3) C(12) 3.191(13) ? . 7_555
F(4) F(4) 3.402(8) ? . 2_556
F(4) F(5) 3.498(8) ? . 2_556
F(5) F(2) 2.890(7) ? . 8_455
F(5) F(4) 3.498(8) ? . 2_556
F(5) F(5) 2.766(8) ? . 2_556
F(5) O(1) 3.565(6) ? . 8_455
F(5) O(4) 3.524(7) ? . 8_455
F(5) C(1) 3.372(8) ? . 8_455
F(5) C(2) 3.473(8) ? . 8_455
F(5) C(3) 3.291(9) ? . 2_556
F(5) C(4) 3.356(10) ? . 2_556
F(5) C(15) 3.558(10) ? . 3_556
F(6) F(1) 2.886(8) ? . 7_555
F(6) F(2) 3.284(8) ? . 8_455
F(7) F(2) 2.858(6) ? . 7_555
F(7) F(2) 2.932(6) ? . 8_455
F(7) F(3) 2.887(6) ? . 7_555
F(7) C(2) 3.345(8) ? . 7_555
O(1) F(1) 3.176(6) ? . 7_555
O(1) F(3) 3.112(6) ? . 7_555
O(1) F(5) 3.565(6) ? . 8_555
O(2) F(1) 3.278(6) ? . 7_555
O(2) C(15) 3.434(7) ? . 3_556
O(3) C(15) 3.428(4) ? . 3_556
O(4) F(5) 3.524(7) ? . 8_555
C(1) F(1) 3.358(8) ? . 7_555
C(1) F(5) 3.372(8) ? . 8_555
C(2) F(1) 3.463(9) ? . 7_555
C(2) F(5) 3.473(8) ? . 8_555
C(2) F(7) 3.345(8) ? . 7_555
C(3) F(1) 3.549(8) ? . 7_555
C(3) F(5) 3.291(9) ? . 2_556
C(4) F(5) 3.356(10) ? . 2_556
C(5) C(16) 3.497(6) ? . 3_556
C(5) C(17) 3.405(9) ? . 3_556
C(6) C(17) 3.595(11) ? . 2_556
C(6) C(17) 3.595(11) ? . 3_556
C(7) C(8) 2.437(8) ? . 3_555
C(7) C(17) 3.464(11) ? . .
C(7) C(17) 3.464(11) ? . 4_555
C(8) F(2) 3.529(7) ? . 7_555
C(8) F(2) 3.572(7) ? . 8_455
C(8) C(8) 2.723(7) ? . 3_555
C(8) C(17) 3.559(9) ? . 4_555
C(12) F(3) 3.191(13) ? . 7_555
C(15) F(2) 3.522(5) ? . 5_445
C(15) F(2) 3.522(5) ? . 6_546
C(15) F(5) 3.558(10) ? . 3_556
C(15) F(5) 3.558(10) ? . 4_555
C(15) O(2) 3.434(7) ? . 3_556
C(15) O(2) 3.434(7) ? . 4_555
C(15) O(3) 3.428(4) ? . 3_556
C(15) O(3) 3.428(4) ? . 4_555
C(16) C(5) 3.497(6) ? . 3_556
C(16) C(5) 3.497(6) ? . 4_555
C(16) C(16) 2.806(13) ? . 3_556
C(16) C(17) 2.411(10) ? . 3_556
C(17) C(5) 3.405(9) ? . 3_556
C(17) C(6) 3.595(11) ? . 2_556
C(17) C(7) 3.464(11) ? . .
C(17) C(8) 3.559(9) ? . 4_555
C(17) C(16) 2.411(10) ? . 3_556
C(17) C(17) 2.757(9) ? . 3_556
Ru(1) H(10) 3.345 ? . 4_555
F(1) H(4) 3.208 ? . .
F(1) H(5) 3.090 ? . .
F(2) H(9) 2.875 ? . 6_556
F(2) H(10) 3.339 ? . 6_556
F(2) H(11) 2.618 ? . 5_555
F(2) H(12) 3.451 ? . 5_555
F(3) H(4) 3.493 ? . 7_555
F(3) H(5) 2.701 ? . 7_555
F(4) H(1) 3.350 ? . 5_455
F(4) H(1) 3.180 ? . 7_556
F(4) H(1) 2.773 ? . 8_455
F(4) H(2) 3.226 ? . 5_455
F(4) H(2) 2.997 ? . 6_556
F(4) H(3) 3.410 ? . 7_556
F(4) H(4) 3.432 ? . 8_455
F(4) H(5) 3.544 ? . 7_555
F(4) H(8) 3.286 ? . 6_555
F(5) H(4) 3.369 ? . 8_455
F(5) H(9) 3.060 ? . 3_556
F(5) H(10) 3.383 ? . 3_556
F(5) H(10) 3.396 ? . 4_555
F(5) H(11) 3.053 ? . 4_555
F(6) H(5) 3.190 ? . 7_555
F(7) H(9) 2.879 ? . 3_556
F(7) H(10) 3.458 ? . 4_555
F(7) H(11) 3.334 ? . 4_555
O(1) H(4) 2.875 ? . .
O(2) H(9) 2.716 ? . 3_556
O(2) H(10) 2.629 ? . 4_555
O(2) H(11) 3.305 ? . 3_556
O(2) H(11) 3.443 ? . 4_555
O(3) H(5) 3.403 ? . 1_556
O(3) H(6) 3.238 ? . 1_556
O(3) H(7) 3.238 ? . 4_556
O(3) H(9) 3.434 ? . 3_556
O(3) H(9) 3.524 ? . 4_555
O(3) H(10) 2.610 ? . 4_555
O(3) H(11) 2.669 ? . 3_556
O(3) H(12) 3.069 ? . 3_556
O(4) H(2) 2.959 ? . 4_555
O(4) H(3) 3.105 ? . .
O(4) H(5) 3.358 ? . 1_556
O(4) H(6) 3.211 ? . 1_556
O(4) H(7) 3.214 ? . 4_556
O(4) H(8) 3.461 ? . 1_556
N(1) H(2) 3.496 ? . 4_555
N(1) H(3) 3.087 ? . .
N(1) H(4) 3.412 ? . .
N(1) H(6) 3.263 ? . 1_556
N(1) H(7) 3.264 ? . 4_556
N(1) H(9) 3.304 ? . 3_556
N(1) H(10) 3.057 ? . 4_555
N(1) H(12) 3.486 ? . 3_556
C(1) H(5) 3.584 ? . 7_555
C(1) H(10) 3.423 ? . 6_556
C(1) H(11) 3.260 ? . 5_555
C(2) H(11) 3.426 ? . 5_555
C(3) H(5) 3.494 ? . 7_555
C(3) H(9) 3.522 ? . 3_556
C(3) H(10) 3.445 ? . 4_555
C(4) H(5) 3.547 ? . 7_555
C(5) H(3) 3.248 ? . .
C(5) H(3) 3.597 ? . 4_555
C(5) H(6) 3.585 ? . 1_556
C(5) H(7) 3.585 ? . 4_556
C(5) H(9) 3.457 ? . 3_556
C(5) H(10) 3.395 ? . 4_555
C(5) H(12) 3.522 ? . 3_556
C(8) H(12) 3.425 ? . 4_555
C(9) H(8) 2.915 ? . 1_556
C(14) H(2) 3.571 ? . 1_554
C(14) H(2) 3.571 ? . 4_554
C(14) H(3) 3.037 ? . 1_554
C(14) H(3) 3.037 ? . 4_554
C(14) H(12) 3.501 ? . 2_555
C(14) H(12) 3.501 ? . 3_555
C(16) H(12) 3.264 ? . 3_556
C(17) H(6) 3.460 ? . 3_555
C(17) H(7) 3.457 ? . 2_555
H(1) F(4) 3.350 ? . 5_545
H(1) F(4) 3.180 ? . 7_556
H(1) F(4) 2.773 ? . 8_555
H(1) H(1) 3.204 ? . 2_656
H(1) H(1) 3.299 ? . 3_656
H(1) H(8) 3.259 ? . 1_556
H(2) F(4) 3.226 ? . 5_545
H(2) F(4) 2.997 ? . 6_546
H(2) O(4) 2.959 ? . 4_555
H(2) N(1) 3.496 ? . 4_555
H(2) C(14) 3.571 ? . 1_556
H(2) H(8) 2.772 ? . 1_556
H(3) F(4) 3.410 ? . 7_556
H(3) O(4) 3.105 ? . .
H(3) N(1) 3.087 ? . .
H(3) C(5) 3.248 ? . .
H(3) C(5) 3.597 ? . 4_555
H(3) C(14) 3.037 ? . 1_556
H(3) H(6) 3.073 ? . 1_556
H(3) H(6) 3.316 ? . 4_556
H(3) H(7) 3.317 ? . 1_556
H(3) H(7) 3.075 ? . 4_556
H(3) H(8) 2.320 ? . 1_556
H(4) F(1) 3.208 ? . .
H(4) F(3) 3.493 ? . 7_555
H(4) F(4) 3.432 ? . 8_555
H(4) F(5) 3.369 ? . 8_555
H(4) O(1) 2.875 ? . .
H(4) N(1) 3.412 ? . .
H(5) F(1) 3.090 ? . .
H(5) F(3) 2.701 ? . 7_555
H(5) F(4) 3.544 ? . 7_555
H(5) F(6) 3.190 ? . 7_555
H(5) O(3) 3.403 ? . 1_554
H(5) O(4) 3.358 ? . 1_554
H(5) C(1) 3.584 ? . 7_555
H(5) C(3) 3.494 ? . 7_555
H(5) C(4) 3.547 ? . 7_555
H(6) O(3) 3.238 ? . 1_554
H(6) O(4) 3.211 ? . 1_554
H(6) N(1) 3.263 ? . 1_554
H(6) C(5) 3.585 ? . 1_554
H(6) C(17) 3.460 ? . 3_555
H(6) H(3) 3.073 ? . 1_554
H(6) H(3) 3.316 ? . 4_554
H(6) H(12) 3.394 ? . 2_555
H(6) H(12) 2.811 ? . 3_555
H(7) O(3) 3.238 ? . 4_554
H(7) O(4) 3.214 ? . 4_554
H(7) N(1) 3.264 ? . 4_554
H(7) C(5) 3.585 ? . 4_554
H(7) C(17) 3.457 ? . 2_555
H(7) H(3) 3.317 ? . 1_554
H(7) H(3) 3.075 ? . 4_554
H(7) H(12) 2.809 ? . 2_555
H(7) H(12) 3.391 ? . 3_555
H(8) F(4) 3.286 ? . 6_545
H(8) F(4) 3.286 ? . 7_555
H(8) O(4) 3.461 ? . 1_554
H(8) O(4) 3.461 ? . 4_554
H(8) C(9) 2.915 ? . 1_554
H(8) H(1) 3.259 ? . 1_554
H(8) H(1) 3.259 ? . 4_554
H(8) H(2) 2.772 ? . 1_554
H(8) H(2) 2.772 ? . 4_554
H(8) H(3) 2.320 ? . 1_554
H(8) H(3) 2.320 ? . 4_554
H(9) F(2) 2.875 ? . 6_546
H(9) F(5) 3.060 ? . 3_556
H(9) F(7) 2.879 ? . 3_556
H(9) O(2) 2.716 ? . 3_556
H(9) O(3) 3.434 ? . 3_556
H(9) O(3) 3.524 ? . 4_555
H(9) N(1) 3.304 ? . 3_556
H(9) C(3) 3.522 ? . 3_556
H(9) C(5) 3.457 ? . 3_556
H(10) Ru(1) 3.345 ? . 4_555
H(10) F(2) 3.339 ? . 6_546
H(10) F(5) 3.383 ? . 3_556
H(10) F(5) 3.396 ? . 4_555
H(10) F(7) 3.458 ? . 4_555
H(10) O(2) 2.629 ? . 4_555
H(10) O(3) 2.610 ? . 4_555
H(10) N(1) 3.057 ? . 4_555
H(10) C(1) 3.423 ? . 6_546
H(10) C(3) 3.445 ? . 4_555
H(10) C(5) 3.395 ? . 4_555
H(11) F(2) 2.618 ? . 5_445
H(11) F(5) 3.053 ? . 4_555
H(11) F(7) 3.334 ? . 4_555
H(11) O(2) 3.305 ? . 3_556
H(11) O(2) 3.443 ? . 4_555
H(11) O(3) 2.669 ? . 3_556
H(11) C(1) 3.260 ? . 5_445
H(11) C(2) 3.426 ? . 5_445
H(12) F(2) 3.451 ? . 5_445
H(12) O(3) 3.069 ? . 3_556
H(12) N(1) 3.486 ? . 3_556
H(12) C(5) 3.522 ? . 3_556
H(12) C(8) 3.425 ? . 4_555
H(12) C(14) 3.501 ? . 2_555
H(12) C(16) 3.264 ? . 3_556
H(12) H(6) 3.394 ? . 2_555
H(12) H(6) 2.811 ? . 3_555
H(12) H(7) 2.809 ? . 2_555
H(12) H(7) 3.391 ? . 3_555
Ru(1) Ru(1) 2.3040(6) ? . 7_556
