#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342245.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_4342245
loop_
_publ_author_name
'Kosaka, Wataru'
'Morita, Takaumi'
'Yokoyama, Taiga'
'Zhang, Jun'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Fully Electron-Transferred Donor/Acceptor Layered Frameworks with
 TCNQ(2-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1518
_journal_page_last               1527
_journal_paper_doi               10.1021/ic502513p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C40 H32 B F16 O10 Ru2'
_chemical_formula_sum            'C40 H32 B F16 O10 Ru2'
_chemical_formula_weight         1189.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.233(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.769(8)
_cell_length_b                   15.677(7)
_cell_length_c                   16.921(8)
_cell_measurement_reflns_used    14274
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.01
_cell_volume                     4271(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34360
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2356.00
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.167
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                7408
_reflns_number_total             9459
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_012.cif
_cod_data_source_block           '_oCF3-23'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        4271(4)
_cod_database_code               4342245
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.45747(2) 1.03819(2) 0.94767(2) 0.02425(10) Uani 1 4 d .
Ru(2) Ru 0.47967(2) 0.56498(2) 0.47168(2) 0.02656(10) Uani 1 4 d .
F(1) F 0.39854(16) 0.91711(17) 0.70144(15) 0.0509(6) Uani 1 4 d .
F(2) F 0.53023(16) 0.92998(17) 0.76148(16) 0.0504(7) Uani 1 4 d .
F(3) F 0.4888(2) 0.8620(2) 0.64812(16) 0.0687(9) Uani 1 4 d .
F(4) F 0.77915(15) 0.90591(16) 1.01457(17) 0.0499(6) Uani 1 4 d .
F(5) F 0.69128(15) 0.91314(16) 0.89359(16) 0.0481(6) Uani 1 4 d .
F(6) F 0.82316(16) 0.90483(17) 0.90737(18) 0.0558(7) Uani 1 4 d .
F(7) F 0.23023(16) 0.64802(17) 0.46946(15) 0.0493(6) Uani 1 4 d .
F(8) F 0.22542(15) 0.51816(17) 0.42619(14) 0.0503(6) Uani 1 4 d .
F(9) F 0.11747(16) 0.5758(2) 0.44892(18) 0.0649(8) Uani 1 4 d .
F(10) F 0.64426(14) 0.76773(16) 0.57773(15) 0.0455(6) Uani 1 4 d .
F(11) F 0.77711(15) 0.76811(17) 0.62765(15) 0.0508(7) Uani 1 4 d .
F(12) F 0.71492(14) 0.65553(17) 0.56708(14) 0.0458(6) Uani 1 4 d .
F(13) F 0.5441(2) 1.4492(2) 0.9084(3) 0.0885(12) Uani 1 4 d .
F(14) F 0.46701(18) 1.3707(2) 0.80240(19) 0.0770(10) Uani 1 4 d .
F(15) F 0.60714(17) 1.3717(2) 0.82948(18) 0.0769(10) Uani 1 4 d .
F(16) F 0.54608(16) 1.30849(18) 0.91487(18) 0.0588(7) Uani 1 4 d .
O(1) O 0.44555(15) 0.93419(16) 0.87472(14) 0.0270(5) Uani 1 4 d .
O(2) O 0.53065(14) 0.85934(15) 0.97759(15) 0.0279(5) Uani 1 4 d .
O(3) O 0.55640(15) 1.07768(16) 0.91259(15) 0.0269(5) Uani 1 4 d .
O(4) O 0.64021(14) 1.00264(16) 1.01628(15) 0.0279(5) Uani 1 4 d .
O(5) O 0.37285(15) 1.11409(16) 0.84393(15) 0.0289(5) Uani 1 4 d .
O(6) O 0.55306(15) 0.62041(16) 0.57451(15) 0.0291(5) Uani 1 4 d .
O(7) O 0.59463(14) 0.49257(16) 0.63021(14) 0.0281(5) Uani 1 4 d .
O(8) O 0.38388(15) 0.56359(15) 0.52143(16) 0.0284(6) Uani 1 4 d .
O(9) O 0.42356(15) 0.43467(16) 0.57648(16) 0.0299(6) Uani 1 4 d .
O(10) O 0.43880(16) 0.69338(16) 0.41747(16) 0.0324(6) Uani 1 4 d .
C(1) C 0.4849(2) 0.8664(2) 0.9031(2) 0.0269(8) Uani 1 4 d .
C(2) C 0.4772(2) 0.7899(2) 0.8499(2) 0.0284(8) Uani 1 4 d .
C(3) C 0.4713(2) 0.7932(3) 0.7660(2) 0.0343(9) Uani 1 4 d .
C(4) C 0.4719(3) 0.8758(3) 0.7204(3) 0.0451(11) Uani 1 4 d .
C(5) C 0.4630(2) 0.7173(3) 0.7215(3) 0.0399(10) Uani 1 4 d .
C(6) C 0.4615(2) 0.6402(3) 0.7590(3) 0.0443(11) Uani 1 4 d .
C(7) C 0.4687(3) 0.6360(3) 0.8430(3) 0.0448(11) Uani 1 4 d .
C(8) C 0.4767(2) 0.7113(3) 0.8879(3) 0.0366(9) Uani 1 4 d .
C(9) C 0.6284(2) 1.0528(2) 0.9551(2) 0.0280(8) Uani 1 4 d .
C(10) C 0.7029(2) 1.0881(2) 0.9367(2) 0.0298(8) Uani 1 4 d .
C(11) C 0.7067(2) 1.1762(3) 0.9282(2) 0.0331(8) Uani 1 4 d .
C(12) C 0.7813(3) 1.2138(3) 0.9248(3) 0.0388(9) Uani 1 4 d .
C(13) C 0.8500(3) 1.1636(3) 0.9293(2) 0.0388(9) Uani 1 4 d .
C(14) C 0.8468(3) 1.0750(3) 0.9366(3) 0.0394(10) Uani 1 4 d .
C(15) C 0.7723(3) 1.0367(3) 0.9392(2) 0.0329(8) Uani 1 4 d .
C(16) C 0.7668(3) 0.9402(3) 0.9396(3) 0.0400(10) Uani 1 4 d .
C(17) C 0.2922(2) 1.0815(3) 0.7979(3) 0.0351(9) Uani 1 4 d .
C(18) C 0.2556(3) 1.1527(3) 0.7374(3) 0.0474(11) Uani 1 4 d .
C(19) C 0.3294(3) 1.2079(3) 0.7322(3) 0.0431(10) Uani 1 4 d .
C(20) C 0.4042(3) 1.1602(3) 0.7852(3) 0.0397(9) Uani 1 4 d .
C(21) C 0.5981(2) 0.5725(2) 0.6314(2) 0.0237(7) Uani 1 4 d .
C(22) C 0.6532(2) 0.6154(2) 0.7043(2) 0.0285(8) Uani 1 4 d .
C(23) C 0.7019(2) 0.6879(3) 0.6989(2) 0.0334(8) Uani 1 4 d .
C(24) C 0.7095(3) 0.7196(3) 0.6188(3) 0.0377(9) Uani 1 4 d .
C(25) C 0.7472(2) 0.7281(3) 0.7702(3) 0.0389(9) Uani 1 4 d .
C(26) C 0.7434(3) 0.6988(3) 0.8461(3) 0.0406(10) Uani 1 4 d .
C(27) C 0.6973(3) 0.6269(3) 0.8517(3) 0.0390(9) Uani 1 4 d .
C(28) C 0.6533(2) 0.5846(3) 0.7812(2) 0.0349(9) Uani 1 4 d .
C(29) C 0.3736(2) 0.4987(2) 0.5625(2) 0.0286(8) Uani 1 4 d .
C(30) C 0.3047(2) 0.4984(2) 0.6009(2) 0.0296(8) Uani 1 4 d .
C(31) C 0.2268(3) 0.5374(3) 0.5648(3) 0.0363(9) Uani 1 4 d .
C(32) C 0.2006(3) 0.5699(3) 0.4777(3) 0.0444(11) Uani 1 4 d .
C(33) C 0.1705(3) 0.5422(3) 0.6105(3) 0.0455(11) Uani 1 4 d .
C(34) C 0.1891(3) 0.5090(3) 0.6894(3) 0.0480(11) Uani 1 4 d .
C(35) C 0.2638(3) 0.4666(3) 0.7224(3) 0.0451(11) Uani 1 4 d .
C(36) C 0.3207(3) 0.4618(3) 0.6772(3) 0.0385(9) Uani 1 4 d .
C(37) C 0.4123(4) 0.7584(3) 0.4646(3) 0.0628(15) Uani 1 4 d .
C(38) C 0.4075(5) 0.8366(4) 0.4242(4) 0.109(3) Uani 1 4 d .
C(39) C 0.4312(3) 0.8213(3) 0.3444(3) 0.0544(12) Uani 1 4 d .
C(40) C 0.4729(3) 0.7350(3) 0.3586(3) 0.0466(11) Uani 1 4 d .
B(1) B 0.5423(3) 1.3764(3) 0.8638(3) 0.0382(11) Uani 1 4 d .
H(5) H 0.45843 0.71912 0.66423 0.0479 Uiso 1 4 calc R
H(6) H 0.45558 0.5892 0.72758 0.0532 Uiso 1 4 calc R
H(7) H 0.46803 0.58249 0.8692 0.0538 Uiso 1 4 calc R
H(8) H 0.4819 0.70913 0.94519 0.0439 Uiso 1 4 calc R
H(11) H 0.65911 1.21039 0.92472 0.0397 Uiso 1 4 calc R
H(12) H 0.78461 1.27386 0.91945 0.0465 Uiso 1 4 calc R
H(13) H 0.9005 1.18984 0.92741 0.0466 Uiso 1 4 calc R
H(14) H 0.89461 1.04123 0.93973 0.0473 Uiso 1 4 calc R
H(17A) H 0.25683 1.06997 0.8348 0.0422 Uiso 1 4 calc R
H(17B) H 0.29802 1.02826 0.76848 0.0422 Uiso 1 4 calc R
H(18A) H 0.21549 1.18687 0.75737 0.0568 Uiso 1 4 calc R
H(18B) H 0.2267 1.12893 0.68271 0.0568 Uiso 1 4 calc R
H(19A) H 0.33215 1.21263 0.67466 0.0517 Uiso 1 4 calc R
H(19B) H 0.32562 1.26586 0.75413 0.0517 Uiso 1 4 calc R
H(20A) H 0.42678 1.1205 0.75136 0.0476 Uiso 1 4 calc R
H(20B) H 0.44845 1.20048 0.81342 0.0476 Uiso 1 4 calc R
H(25) H 0.78101 0.77589 0.76702 0.0467 Uiso 1 4 calc R
H(26) H 0.77255 0.72815 0.89477 0.0487 Uiso 1 4 calc R
H(27) H 0.69584 0.60656 0.90413 0.0468 Uiso 1 4 calc R
H(28) H 0.62321 0.5343 0.78549 0.0419 Uiso 1 4 calc R
H(33) H 0.11814 0.5686 0.58753 0.0546 Uiso 1 4 calc R
H(34) H 0.15068 0.5152 0.72099 0.0576 Uiso 1 4 calc R
H(35) H 0.27569 0.4413 0.77541 0.0541 Uiso 1 4 calc R
H(36) H 0.37172 0.43252 0.69935 0.0462 Uiso 1 4 calc R
H(37A) H 0.35729 0.7434 0.4714 0.0753 Uiso 1 4 calc R
H(37B) H 0.45234 0.76253 0.51995 0.0753 Uiso 1 4 calc R
H(38A) H 0.44606 0.8781 0.45931 0.1309 Uiso 1 4 calc R
H(38B) H 0.3504 0.85966 0.41183 0.1309 Uiso 1 4 calc R
H(39A) H 0.38145 0.82015 0.29631 0.0653 Uiso 1 4 calc R
H(39B) H 0.46985 0.86577 0.33585 0.0653 Uiso 1 4 calc R
H(40A) H 0.46063 0.70208 0.30662 0.0559 Uiso 1 4 calc R
H(40B) H 0.53389 0.74131 0.38054 0.0559 Uiso 1 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(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
Ru(1) Ru(1) O(1) 89.10(7) yes 3_677 .
Ru(1) Ru(1) O(2) 90.03(7) yes 3_677 3_677
Ru(1) Ru(1) O(3) 90.14(7) yes 3_677 .
Ru(1) Ru(1) O(4) 89.02(7) yes 3_677 3_677
Ru(1) Ru(1) O(5) 179.88(8) yes 3_677 .
O(1) Ru(1) O(2) 178.90(10) yes . 3_677
O(1) Ru(1) O(3) 90.97(11) yes . .
O(1) Ru(1) O(4) 88.77(11) yes . 3_677
O(1) Ru(1) O(5) 90.97(10) yes . .
O(2) Ru(1) O(3) 89.71(11) yes 3_677 .
O(2) Ru(1) O(4) 90.54(11) yes 3_677 3_677
O(2) Ru(1) O(5) 89.90(10) yes 3_677 .
O(3) Ru(1) O(4) 179.12(10) yes . 3_677
O(3) Ru(1) O(5) 89.96(10) yes . .
O(4) Ru(1) O(5) 90.89(10) yes 3_677 .
Ru(2) Ru(2) O(6) 89.07(8) yes 3_666 .
Ru(2) Ru(2) O(7) 90.01(8) yes 3_666 3_666
Ru(2) Ru(2) O(8) 89.67(7) yes 3_666 .
Ru(2) Ru(2) O(9) 89.56(7) yes 3_666 3_666
Ru(2) Ru(2) O(10) 179.13(8) yes 3_666 .
O(6) Ru(2) O(7) 178.86(11) yes . 3_666
O(6) Ru(2) O(8) 90.55(11) yes . .
O(6) Ru(2) O(9) 88.95(11) yes . 3_666
O(6) Ru(2) O(10) 90.52(10) yes . .
O(7) Ru(2) O(8) 88.76(11) yes 3_666 .
O(7) Ru(2) O(9) 91.73(11) yes 3_666 3_666
O(7) Ru(2) O(10) 90.39(10) yes 3_666 .
O(8) Ru(2) O(9) 179.10(10) yes . 3_666
O(8) Ru(2) O(10) 89.57(10) yes . .
O(9) Ru(2) O(10) 91.19(11) yes 3_666 .
Ru(1) O(1) C(1) 119.4(2) yes . .
Ru(1) O(2) C(1) 118.3(2) yes 3_677 .
Ru(1) O(3) C(9) 117.9(3) yes . .
Ru(1) O(4) C(9) 119.4(2) yes 3_677 .
Ru(1) O(5) C(17) 121.3(2) yes . .
Ru(1) O(5) C(20) 121.9(2) yes . .
C(17) O(5) C(20) 105.7(3) yes . .
Ru(2) O(6) C(21) 118.8(2) yes . .
Ru(2) O(7) C(21) 118.2(2) yes 3_666 .
Ru(2) O(8) C(29) 119.0(2) yes . .
Ru(2) O(9) C(29) 118.8(2) yes 3_666 .
Ru(2) O(10) C(37) 121.1(3) yes . .
Ru(2) O(10) C(40) 123.8(2) yes . .
C(37) O(10) C(40) 107.9(3) yes . .
O(1) C(1) O(2) 123.1(3) yes . .
O(1) C(1) C(2) 119.9(3) yes . .
O(2) C(1) C(2) 117.0(3) yes . .
C(1) C(2) C(3) 123.9(3) yes . .
C(1) C(2) C(8) 116.5(4) yes . .
C(3) C(2) C(8) 119.6(4) yes . .
C(2) C(3) C(4) 122.8(4) yes . .
C(2) C(3) C(5) 119.1(4) yes . .
C(4) C(3) C(5) 118.0(4) yes . .
F(1) C(4) F(2) 107.8(4) yes . .
F(1) C(4) F(3) 105.7(3) yes . .
F(1) C(4) C(3) 113.4(4) yes . .
F(2) C(4) F(3) 105.4(4) yes . .
F(2) C(4) C(3) 112.9(3) yes . .
F(3) C(4) C(3) 111.0(4) yes . .
C(3) C(5) C(6) 121.0(4) yes . .
C(5) C(6) C(7) 120.5(4) yes . .
C(6) C(7) C(8) 118.9(4) yes . .
C(2) C(8) C(7) 120.8(4) yes . .
O(3) C(9) O(4) 123.5(4) yes . .
O(3) C(9) C(10) 119.2(3) yes . .
O(4) C(9) C(10) 117.1(3) yes . .
C(9) C(10) C(11) 117.4(3) yes . .
C(9) C(10) C(15) 121.4(3) yes . .
C(11) C(10) C(15) 120.7(4) yes . .
C(10) C(11) C(12) 119.3(4) yes . .
C(11) C(12) C(13) 120.0(4) yes . .
C(12) C(13) C(14) 121.3(4) yes . .
C(13) C(14) C(15) 119.2(4) yes . .
C(10) C(15) C(14) 119.5(4) yes . .
C(10) C(15) C(16) 121.3(4) yes . .
C(14) C(15) C(16) 119.1(4) yes . .
F(4) C(16) F(5) 107.0(4) yes . .
F(4) C(16) F(6) 106.3(3) yes . .
F(4) C(16) C(15) 114.3(4) yes . .
F(5) C(16) F(6) 106.8(3) yes . .
F(5) C(16) C(15) 111.0(3) yes . .
F(6) C(16) C(15) 111.1(4) yes . .
O(5) C(17) C(18) 104.0(3) yes . .
C(17) C(18) C(19) 105.9(3) yes . .
C(18) C(19) C(20) 103.6(4) yes . .
O(5) C(20) C(19) 104.7(3) yes . .
O(6) C(21) O(7) 123.7(3) yes . .
O(6) C(21) C(22) 117.3(3) yes . .
O(7) C(21) C(22) 118.9(3) yes . .
C(21) C(22) C(23) 123.2(3) yes . .
C(21) C(22) C(28) 117.4(3) yes . .
C(23) C(22) C(28) 119.3(3) yes . .
C(22) C(23) C(24) 121.7(3) yes . .
C(22) C(23) C(25) 119.6(4) yes . .
C(24) C(23) C(25) 118.6(4) yes . .
F(10) C(24) F(11) 106.2(3) yes . .
F(10) C(24) F(12) 105.9(3) yes . .
F(10) C(24) C(23) 113.1(4) yes . .
F(11) C(24) F(12) 106.7(4) yes . .
F(11) C(24) C(23) 112.0(3) yes . .
F(12) C(24) C(23) 112.4(3) yes . .
C(23) C(25) C(26) 120.1(4) yes . .
C(25) C(26) C(27) 120.3(4) yes . .
C(26) C(27) C(28) 120.4(4) yes . .
C(22) C(28) C(27) 120.1(4) yes . .
O(8) C(29) O(9) 122.9(4) yes . .
O(8) C(29) C(30) 119.1(3) yes . .
O(9) C(29) C(30) 117.8(3) yes . .
C(29) C(30) C(31) 123.4(3) yes . .
C(29) C(30) C(36) 116.4(3) yes . .
C(31) C(30) C(36) 120.1(4) yes . .
C(30) C(31) C(32) 123.4(4) yes . .
C(30) C(31) C(33) 118.4(4) yes . .
C(32) C(31) C(33) 118.2(4) yes . .
F(7) C(32) F(8) 107.0(4) yes . .
F(7) C(32) F(9) 106.1(3) yes . .
F(7) C(32) C(31) 113.2(3) yes . .
F(8) C(32) F(9) 106.6(3) yes . .
F(8) C(32) C(31) 111.9(4) yes . .
F(9) C(32) C(31) 111.6(4) yes . .
C(31) C(33) C(34) 121.0(4) yes . .
C(33) C(34) C(35) 120.1(5) yes . .
C(34) C(35) C(36) 119.2(4) yes . .
C(30) C(36) C(35) 121.0(4) yes . .
O(10) C(37) C(38) 109.6(5) yes . .
C(37) C(38) C(39) 107.5(5) yes . .
C(38) C(39) C(40) 102.9(4) yes . .
O(10) C(40) C(39) 105.1(4) yes . .
F(13) B(1) F(14) 110.0(4) yes . .
F(13) B(1) F(15) 112.4(4) yes . .
F(13) B(1) F(16) 108.2(4) yes . .
F(14) B(1) F(15) 110.0(4) yes . .
F(14) B(1) F(16) 107.1(4) yes . .
F(15) B(1) F(16) 108.9(4) yes . .
C(3) C(5) H(5) 119.520 no . .
C(6) C(5) H(5) 119.519 no . .
C(5) C(6) H(6) 119.757 no . .
C(7) C(6) H(6) 119.751 no . .
C(6) C(7) H(7) 120.531 no . .
C(8) C(7) H(7) 120.528 no . .
C(2) C(8) H(8) 119.575 no . .
C(7) C(8) H(8) 119.580 no . .
C(10) C(11) H(11) 120.332 no . .
C(12) C(11) H(11) 120.321 no . .
C(11) C(12) H(12) 119.980 no . .
C(13) C(12) H(12) 119.993 no . .
C(12) C(13) H(13) 119.354 no . .
C(14) C(13) H(13) 119.364 no . .
C(13) C(14) H(14) 120.414 no . .
C(15) C(14) H(14) 120.420 no . .
O(5) C(17) H(17A) 110.966 no . .
O(5) C(17) H(17B) 110.966 no . .
C(18) C(17) H(17A) 110.964 no . .
C(18) C(17) H(17B) 110.968 no . .
H(17A) C(17) H(17B) 108.967 no . .
C(17) C(18) H(18A) 110.571 no . .
C(17) C(18) H(18B) 110.570 no . .
C(19) C(18) H(18A) 110.562 no . .
C(19) C(18) H(18B) 110.554 no . .
H(18A) C(18) H(18B) 108.717 no . .
C(18) C(19) H(19A) 111.056 no . .
C(18) C(19) H(19B) 111.041 no . .
C(20) C(19) H(19A) 111.057 no . .
C(20) C(19) H(19B) 111.044 no . .
H(19A) C(19) H(19B) 109.016 no . .
O(5) C(20) H(20A) 110.801 no . .
O(5) C(20) H(20B) 110.807 no . .
C(19) C(20) H(20A) 110.800 no . .
C(19) C(20) H(20B) 110.809 no . .
H(20A) C(20) H(20B) 108.859 no . .
C(23) C(25) H(25) 119.941 no . .
C(26) C(25) H(25) 119.920 no . .
C(25) C(26) H(26) 119.840 no . .
C(27) C(26) H(26) 119.831 no . .
C(26) C(27) H(27) 119.817 no . .
C(28) C(27) H(27) 119.826 no . .
C(22) C(28) H(28) 119.926 no . .
C(27) C(28) H(28) 119.934 no . .
C(31) C(33) H(33) 119.505 no . .
C(34) C(33) H(33) 119.489 no . .
C(33) C(34) H(34) 119.948 no . .
C(35) C(34) H(34) 119.951 no . .
C(34) C(35) H(35) 120.395 no . .
C(36) C(35) H(35) 120.369 no . .
C(30) C(36) H(36) 119.489 no . .
C(35) C(36) H(36) 119.498 no . .
O(10) C(37) H(37A) 109.740 no . .
O(10) C(37) H(37B) 109.756 no . .
C(38) C(37) H(37A) 109.746 no . .
C(38) C(37) H(37B) 109.746 no . .
H(37A) C(37) H(37B) 108.203 no . .
C(37) C(38) H(38A) 110.209 no . .
C(37) C(38) H(38B) 110.214 no . .
C(39) C(38) H(38A) 110.206 no . .
C(39) C(38) H(38B) 110.206 no . .
H(38A) C(38) H(38B) 108.494 no . .
C(38) C(39) H(39A) 111.177 no . .
C(38) C(39) H(39B) 111.163 no . .
C(40) C(39) H(39A) 111.183 no . .
C(40) C(39) H(39B) 111.182 no . .
H(39A) C(39) H(39B) 109.109 no . .
O(10) C(40) H(40A) 110.736 no . .
O(10) C(40) H(40B) 110.741 no . .
C(39) C(40) H(40A) 110.731 no . .
C(39) C(40) H(40B) 110.740 no . .
H(40A) C(40) H(40B) 108.820 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
Ru(1) Ru(1) 2.2787(8) yes 3_677
Ru(1) O(1) 2.021(3) yes .
Ru(1) O(2) 2.020(3) yes 3_677
Ru(1) O(3) 2.010(3) yes .
Ru(1) O(4) 2.006(3) yes 3_677
Ru(1) O(5) 2.262(2) yes .
Ru(2) Ru(2) 2.2736(10) yes 3_666
Ru(2) O(6) 2.025(2) yes .
Ru(2) O(7) 2.034(2) yes 3_666
Ru(2) O(8) 2.011(3) yes .
Ru(2) O(9) 2.009(3) yes 3_666
Ru(2) O(10) 2.239(3) yes .
F(1) C(4) 1.347(6) yes .
F(2) C(4) 1.334(5) yes .
F(3) C(4) 1.348(6) yes .
F(4) C(16) 1.339(5) yes .
F(5) C(16) 1.356(5) yes .
F(6) C(16) 1.338(6) yes .
F(7) C(32) 1.344(5) yes .
F(8) C(32) 1.340(6) yes .
F(9) C(32) 1.344(5) yes .
F(10) C(24) 1.351(4) yes .
F(11) C(24) 1.338(5) yes .
F(12) C(24) 1.351(5) yes .
F(13) B(1) 1.364(6) yes .
F(14) B(1) 1.395(5) yes .
F(15) B(1) 1.371(6) yes .
F(16) B(1) 1.362(6) yes .
O(1) C(1) 1.273(4) yes .
O(2) C(1) 1.284(4) yes .
O(3) C(9) 1.282(4) yes .
O(4) C(9) 1.271(5) yes .
O(5) C(17) 1.453(4) yes .
O(5) C(20) 1.442(5) yes .
O(6) C(21) 1.287(4) yes .
O(7) C(21) 1.255(4) yes .
O(8) C(29) 1.271(5) yes .
O(9) C(29) 1.287(4) yes .
O(10) C(37) 1.439(6) yes .
O(10) C(40) 1.438(6) yes .
C(1) C(2) 1.483(5) yes .
C(2) C(3) 1.396(6) yes .
C(2) C(8) 1.391(6) yes .
C(3) C(4) 1.510(6) yes .
C(3) C(5) 1.394(6) yes .
C(5) C(6) 1.369(6) yes .
C(6) C(7) 1.395(7) yes .
C(7) C(8) 1.390(6) yes .
C(9) C(10) 1.476(6) yes .
C(10) C(11) 1.391(5) yes .
C(10) C(15) 1.407(6) yes .
C(11) C(12) 1.398(6) yes .
C(12) C(13) 1.380(6) yes .
C(13) C(14) 1.397(6) yes .
C(14) C(15) 1.397(6) yes .
C(15) C(16) 1.515(6) yes .
C(17) C(18) 1.524(6) yes .
C(18) C(19) 1.532(7) yes .
C(19) C(20) 1.519(5) yes .
C(21) C(22) 1.479(5) yes .
C(22) C(23) 1.418(6) yes .
C(22) C(28) 1.388(6) yes .
C(23) C(24) 1.483(6) yes .
C(23) C(25) 1.385(5) yes .
C(25) C(26) 1.382(6) yes .
C(26) C(27) 1.385(6) yes .
C(27) C(28) 1.383(5) yes .
C(29) C(30) 1.474(6) yes .
C(30) C(31) 1.417(5) yes .
C(30) C(36) 1.369(6) yes .
C(31) C(32) 1.505(6) yes .
C(31) C(33) 1.380(7) yes .
C(33) C(34) 1.384(7) yes .
C(34) C(35) 1.391(6) yes .
C(35) C(36) 1.382(7) yes .
C(37) C(38) 1.394(8) yes .
C(38) C(39) 1.529(10) yes .
C(39) C(40) 1.510(7) yes .
C(5) H(5) 0.950 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(11) H(11) 0.950 no .
C(12) H(12) 0.950 no .
C(13) H(13) 0.950 no .
C(14) H(14) 0.950 no .
C(17) H(17A) 0.990 no .
C(17) H(17B) 0.990 no .
C(18) H(18A) 0.990 no .
C(18) H(18B) 0.990 no .
C(19) H(19A) 0.990 no .
C(19) H(19B) 0.990 no .
C(20) H(20A) 0.990 no .
C(20) H(20B) 0.990 no .
C(25) H(25) 0.950 no .
C(26) H(26) 0.950 no .
C(27) H(27) 0.950 no .
C(28) H(28) 0.950 no .
C(33) H(33) 0.950 no .
C(34) H(34) 0.950 no .
C(35) H(35) 0.950 no .
C(36) H(36) 0.950 no .
C(37) H(37A) 0.990 no .
C(37) H(37B) 0.990 no .
C(38) H(38A) 0.990 no .
C(38) H(38B) 0.990 no .
C(39) H(39A) 0.990 no .
C(39) H(39B) 0.990 no .
C(40) H(40A) 0.990 no .
C(40) H(40B) 0.990 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
F(1) O(1) 2.828(4) no .
F(1) C(1) 3.408(4) no .
F(1) C(2) 3.189(4) no .
F(1) C(5) 3.300(5) no .
F(2) F(5) 2.997(3) no .
F(2) O(1) 2.686(4) no .
F(2) O(3) 3.386(4) no .
F(2) C(1) 2.887(5) no .
F(2) C(2) 2.931(5) no .
F(2) C(5) 3.524(5) no .
F(3) C(5) 2.678(6) no .
F(4) O(4) 2.787(4) no .
F(4) C(9) 3.359(4) no .
F(4) C(10) 3.254(5) no .
F(4) C(14) 3.300(5) no .
F(5) O(2) 3.482(4) no .
F(5) O(3) 3.504(4) no .
F(5) O(4) 2.830(4) no .
F(5) C(1) 3.584(5) no .
F(5) C(9) 2.757(5) no .
F(5) C(10) 2.831(5) no .
F(5) C(14) 3.565(5) no .
F(6) C(14) 2.722(5) no .
F(7) O(8) 2.810(4) no .
F(7) C(29) 3.409(4) no .
F(7) C(30) 3.233(4) no .
F(7) C(33) 3.285(6) no .
F(7) C(37) 3.531(7) no .
F(8) F(12) 2.892(4) no 3_666
F(8) O(7) 3.414(4) no 3_666
F(8) O(8) 2.788(3) no .
F(8) C(29) 2.896(4) no .
F(8) C(30) 2.899(4) no .
F(8) C(33) 3.511(6) no .
F(9) C(33) 2.681(6) no .
F(10) O(6) 2.762(4) no .
F(10) C(21) 3.344(4) no .
F(10) C(22) 3.183(5) no .
F(10) C(25) 3.292(5) no .
F(11) C(25) 2.673(5) no .
F(12) O(6) 2.806(4) no .
F(12) O(7) 3.597(4) no .
F(12) O(9) 3.184(3) no 3_666
F(12) C(21) 2.812(5) no .
F(12) C(22) 2.864(5) no .
F(12) C(25) 3.516(5) no .
F(12) C(29) 3.323(4) no 3_666
O(1) C(3) 2.984(5) no .
O(1) C(4) 2.915(6) no .
O(1) C(8) 3.530(5) no .
O(1) C(9) 3.519(4) no .
O(1) C(9) 3.446(5) no 3_677
O(1) C(17) 3.430(5) no .
O(2) C(3) 3.591(5) no .
O(2) C(8) 2.782(5) no .
O(2) C(9) 3.519(5) no .
O(2) C(9) 3.466(5) no 3_677
O(3) C(1) 3.511(5) no .
O(3) C(1) 3.491(5) no 3_677
O(3) C(11) 2.904(5) no .
O(3) C(15) 3.580(5) no .
O(3) C(20) 3.125(4) no .
O(4) C(1) 3.496(4) no .
O(4) C(1) 3.476(5) no 3_677
O(4) C(11) 3.434(5) no .
O(4) C(15) 2.917(5) no .
O(4) C(16) 2.946(6) no .
O(4) C(17) 3.304(5) no 3_677
O(6) C(23) 2.974(4) no .
O(6) C(24) 2.961(5) no .
O(6) C(28) 3.477(5) no .
O(6) C(29) 3.521(5) no .
O(6) C(29) 3.460(5) no 3_666
O(6) C(37) 3.355(6) no .
O(7) C(23) 3.578(5) no .
O(7) C(28) 2.859(5) no .
O(7) C(29) 3.562(4) no .
O(7) C(29) 3.451(5) no 3_666
O(8) C(21) 3.557(4) no .
O(8) C(21) 3.431(5) no 3_666
O(8) C(31) 2.954(6) no .
O(8) C(32) 2.956(5) no .
O(8) C(36) 3.489(6) no .
O(8) C(37) 3.277(6) no .
O(9) C(21) 3.547(4) no .
O(9) C(21) 3.436(5) no 3_666
O(9) C(36) 2.775(6) no .
O(9) C(40) 3.199(5) no 3_666
C(1) C(4) 3.041(6) no .
C(2) C(6) 2.778(6) no .
C(3) C(7) 2.794(6) no .
C(5) C(8) 2.762(7) no .
C(9) C(16) 2.983(6) no .
C(10) C(13) 2.770(6) no .
C(11) C(14) 2.804(6) no .
C(12) C(15) 2.794(6) no .
C(21) C(24) 3.013(6) no .
C(22) C(26) 2.780(5) no .
C(23) C(27) 2.778(6) no .
C(25) C(28) 2.782(6) no .
C(29) C(32) 3.066(5) no .
C(30) C(34) 2.767(7) no .
C(31) C(35) 2.793(6) no .
C(33) C(36) 2.760(6) no .
F(1) F(8) 2.997(3) no 2_556
F(1) F(9) 3.514(4) no 2_556
F(1) F(11) 3.566(4) no 4_465
F(1) F(12) 3.469(3) no 4_465
F(2) C(34) 3.364(6) no 4_565
F(3) F(10) 3.483(5) no .
F(3) C(37) 3.420(6) no .
F(4) F(13) 2.963(4) no 2_647
F(4) F(15) 2.841(4) no 2_647
F(4) F(16) 3.223(4) no 2_647
F(4) C(12) 3.426(5) no 2_647
F(4) B(1) 3.158(5) no 2_647
F(6) F(13) 3.358(5) no 2_647
F(6) F(16) 3.528(4) no 2_647
F(6) C(7) 3.005(6) no 4_565
F(6) C(8) 3.245(5) no 4_565
F(6) C(26) 3.538(5) no .
F(7) F(10) 2.942(4) no 4_465
F(7) F(11) 2.887(4) no 4_465
F(7) F(12) 3.538(4) no 4_465
F(7) C(18) 3.575(6) no 2_546
F(7) C(19) 3.408(5) no 2_546
F(7) C(24) 3.362(5) no 4_465
F(8) F(1) 2.997(3) no 2_546
F(8) C(18) 3.565(6) no 2_546
F(9) F(1) 3.514(4) no 2_546
F(9) F(10) 3.229(4) no 4_465
F(9) C(39) 3.521(6) no 4_465
F(10) F(3) 3.483(5) no .
F(10) F(7) 2.942(4) no 4_565
F(10) F(9) 3.229(4) no 4_565
F(10) C(31) 3.386(5) no 4_565
F(10) C(32) 3.336(6) no 4_565
F(10) C(33) 3.041(5) no 4_565
F(11) F(1) 3.566(4) no 4_565
F(11) F(7) 2.887(4) no 4_565
F(11) C(3) 3.569(4) no 4_565
F(11) C(5) 3.086(4) no 4_565
F(11) C(6) 3.567(5) no 4_565
F(11) C(31) 3.261(5) no 4_565
F(11) C(32) 3.566(5) no 4_565
F(11) C(33) 3.441(5) no 4_565
F(12) F(1) 3.469(3) no 4_565
F(12) F(7) 3.538(4) no 4_565
F(13) F(4) 2.963(4) no 2_657
F(13) F(6) 3.358(5) no 2_657
F(13) C(7) 3.259(5) no 1_565
F(13) C(14) 3.381(5) no 2_657
F(13) C(14) 3.494(6) no 4_475
F(13) C(16) 3.482(5) no 2_657
F(14) C(13) 3.333(6) no 4_475
F(14) C(14) 3.536(6) no 4_475
F(14) C(19) 3.423(6) no .
F(14) C(20) 3.451(6) no .
F(14) C(36) 3.105(5) no 1_565
F(14) C(40) 3.565(6) no 3_676
F(15) F(4) 2.841(4) no 2_657
F(15) C(17) 3.373(5) no 4_575
F(15) C(18) 3.308(6) no 4_575
F(15) C(28) 3.572(6) no 1_565
F(15) C(40) 3.512(6) no 3_676
F(16) F(4) 3.223(4) no 2_657
F(16) F(6) 3.528(4) no 2_657
F(16) C(8) 3.478(6) no 3_677
F(16) C(11) 3.357(5) no .
F(16) C(13) 3.393(6) no 4_475
O(4) C(27) 3.579(5) no 2_657
O(5) C(12) 3.563(5) no 4_475
O(6) C(5) 3.587(6) no .
C(3) F(11) 3.569(4) no 4_465
C(5) F(11) 3.086(4) no 4_465
C(5) O(6) 3.587(6) no .
C(6) F(11) 3.567(5) no 4_465
C(6) C(28) 3.251(6) no .
C(7) F(6) 3.005(6) no 4_465
C(7) F(13) 3.259(5) no 1_545
C(8) F(6) 3.245(5) no 4_465
C(8) F(16) 3.478(6) no 3_677
C(10) C(27) 3.556(5) no 2_657
C(11) F(16) 3.357(5) no .
C(12) F(4) 3.426(5) no 2_657
C(12) O(5) 3.563(5) no 4_575
C(13) F(14) 3.333(6) no 4_575
C(13) F(16) 3.393(6) no 4_575
C(14) F(13) 3.381(5) no 2_647
C(14) F(13) 3.494(6) no 4_575
C(14) F(14) 3.536(6) no 4_575
C(14) C(35) 3.561(6) no 4_565
C(16) F(13) 3.482(5) no 2_647
C(17) F(15) 3.373(5) no 4_475
C(17) C(28) 3.450(6) no 4_465
C(18) F(7) 3.575(6) no 2_556
C(18) F(8) 3.565(6) no 2_556
C(18) F(15) 3.308(6) no 4_475
C(19) F(7) 3.408(5) no 2_556
C(19) F(14) 3.423(6) no .
C(20) F(14) 3.451(6) no .
C(24) F(7) 3.362(5) no 4_565
C(26) F(6) 3.538(5) no .
C(27) O(4) 3.579(5) no 2_647
C(27) C(10) 3.556(5) no 2_647
C(28) F(15) 3.572(6) no 1_545
C(28) C(6) 3.251(6) no .
C(28) C(17) 3.450(6) no 4_565
C(31) F(10) 3.386(5) no 4_465
C(31) F(11) 3.261(5) no 4_465
C(32) F(10) 3.336(6) no 4_465
C(32) F(11) 3.566(5) no 4_465
C(33) F(10) 3.041(5) no 4_465
C(33) F(11) 3.441(5) no 4_465
C(33) C(38) 3.467(8) no 2_546
C(34) F(2) 3.364(6) no 4_465
C(34) C(38) 3.448(8) no 2_546
C(34) C(39) 3.524(7) no 2_546
C(35) C(14) 3.561(6) no 4_465
C(36) F(14) 3.105(5) no 1_545
C(37) F(3) 3.420(6) no .
C(38) C(33) 3.467(8) no 2_556
C(38) C(34) 3.448(8) no 2_556
C(39) F(9) 3.521(6) no 4_565
C(39) C(34) 3.524(7) no 2_556
C(40) F(14) 3.565(6) no 3_676
C(40) F(15) 3.512(6) no 3_676
B(1) F(4) 3.158(5) no 2_657
Ru(1) H(17A) 3.4092 no .
Ru(1) H(17B) 3.4401 no .
Ru(1) H(20A) 3.4653 no .
Ru(1) H(20B) 3.3859 no .
Ru(2) H(37A) 3.4684 no .
Ru(2) H(37B) 3.2678 no .
Ru(2) H(40A) 3.4676 no .
Ru(2) H(40B) 3.4104 no .
F(1) H(5) 3.3754 no .
F(1) H(17B) 2.8694 no .
F(1) H(20A) 3.2987 no .
F(2) H(20A) 3.4342 no .
F(3) H(5) 2.3297 no .
F(4) H(14) 3.3502 no .
F(4) H(17A) 2.8042 no 3_677
F(6) H(14) 2.4375 no .
F(7) H(33) 3.3428 no .
F(7) H(37A) 2.5957 no .
F(9) H(33) 2.3450 no .
F(10) H(25) 3.3805 no .
F(10) H(37B) 3.0920 no .
F(10) H(40B) 3.3582 no .
F(11) H(25) 2.3440 no .
O(1) H(17B) 3.0067 no .
O(1) H(20A) 3.5525 no .
O(2) H(8) 2.5028 no .
O(2) H(20B) 3.5798 no 3_677
O(3) H(11) 2.6720 no .
O(3) H(20A) 3.0500 no .
O(3) H(20B) 2.8462 no .
O(4) H(17A) 2.8625 no 3_677
O(4) H(17B) 3.5303 no 3_677
O(5) H(18A) 2.8721 no .
O(5) H(18B) 3.1248 no .
O(5) H(19A) 3.1565 no .
O(5) H(19B) 2.8151 no .
O(6) H(37B) 2.7924 no .
O(7) H(28) 2.6187 no .
O(7) H(40A) 3.4449 no 3_666
O(8) H(37A) 2.9412 no .
O(8) H(37B) 3.3259 no .
O(9) H(36) 2.4678 no .
O(9) H(40A) 3.1832 no 3_666
O(9) H(40B) 2.8913 no 3_666
O(10) H(38A) 2.9756 no .
O(10) H(38B) 2.9871 no .
O(10) H(39A) 2.8241 no .
O(10) H(39B) 3.1440 no .
C(1) H(8) 2.5702 no .
C(2) H(5) 3.2630 no .
C(2) H(7) 3.2766 no .
C(3) H(6) 3.2591 no .
C(3) H(8) 3.2653 no .
C(4) H(5) 2.6213 no .
C(5) H(7) 3.2569 no .
C(6) H(8) 3.2572 no .
C(7) H(5) 3.2544 no .
C(8) H(6) 3.2575 no .
C(9) H(11) 2.6037 no .
C(10) H(12) 3.2661 no .
C(10) H(14) 3.2837 no .
C(11) H(13) 3.2602 no .
C(12) H(14) 3.2746 no .
C(13) H(11) 3.2636 no .
C(14) H(12) 3.2743 no .
C(15) H(11) 3.2897 no .
C(15) H(13) 3.2656 no .
C(16) H(14) 2.6653 no .
C(17) H(19A) 3.1320 no .
C(17) H(19B) 3.0747 no .
C(17) H(20A) 2.6617 no .
C(17) H(20B) 3.1678 no .
C(18) H(20A) 2.8585 no .
C(18) H(20B) 3.2164 no .
C(19) H(17A) 3.2178 no .
C(19) H(17B) 2.9611 no .
C(20) H(17A) 3.1577 no .
C(20) H(17B) 2.6919 no .
C(20) H(18A) 3.0940 no .
C(20) H(18B) 3.0359 no .
C(21) H(28) 2.5921 no .
C(22) H(25) 3.2832 no .
C(22) H(27) 3.2576 no .
C(23) H(26) 3.2542 no .
C(23) H(28) 3.2819 no .
C(24) H(25) 2.6129 no .
C(25) H(27) 3.2554 no .
C(26) H(28) 3.2575 no .
C(27) H(25) 3.2559 no .
C(28) H(26) 3.2567 no .
C(29) H(36) 2.5451 no .
C(30) H(33) 3.2644 no .
C(30) H(35) 3.2499 no .
C(31) H(34) 3.2586 no .
C(31) H(36) 3.2708 no .
C(32) H(33) 2.6078 no .
C(33) H(35) 3.2626 no .
C(34) H(36) 3.2494 no .
C(35) H(33) 3.2582 no .
C(36) H(34) 3.2503 no .
C(37) H(39A) 2.9134 no .
C(37) H(39B) 3.1116 no .
C(37) H(40A) 3.1291 no .
C(37) H(40B) 2.8053 no .
C(38) H(40A) 3.1921 no .
C(38) H(40B) 2.8536 no .
C(39) H(37A) 3.0219 no .
C(39) H(37B) 3.0341 no .
C(40) H(37A) 3.0812 no .
C(40) H(37B) 2.8793 no .
C(40) H(38A) 2.9276 no .
C(40) H(38B) 3.1446 no .
H(5) H(6) 2.3084 no .
H(6) H(7) 2.3490 no .
H(7) H(8) 2.3414 no .
H(11) H(12) 2.3520 no .
H(11) H(20B) 3.5114 no .
H(12) H(13) 2.3202 no .
H(13) H(14) 2.3437 no .
H(17A) H(18A) 2.2468 no .
H(17A) H(18B) 2.6469 no .
H(17B) H(18A) 2.8263 no .
H(17B) H(18B) 2.2488 no .
H(17B) H(19A) 3.4221 no .
H(17B) H(20A) 2.6808 no .
H(18A) H(19A) 2.7348 no .
H(18A) H(19B) 2.2369 no .
H(18B) H(19A) 2.2365 no .
H(18B) H(19B) 2.7748 no .
H(18B) H(20A) 3.2317 no .
H(19A) H(20A) 2.2665 no .
H(19A) H(20B) 2.6062 no .
H(19B) H(20A) 2.8491 no .
H(19B) H(20B) 2.2681 no .
H(25) H(26) 2.3291 no .
H(26) H(27) 2.3296 no .
H(27) H(28) 2.3302 no .
H(33) H(34) 2.3259 no .
H(34) H(35) 2.3463 no .
H(35) H(36) 2.3296 no .
H(36) H(40A) 3.5391 no 3_666
H(36) H(40B) 3.5994 no 3_666
H(37A) H(38A) 2.6244 no .
H(37A) H(38B) 2.0704 no .
H(37A) H(39A) 3.3258 no .
H(37B) H(38A) 2.0703 no .
H(37B) H(38B) 2.6152 no .
H(37B) H(39B) 3.5947 no .
H(37B) H(40B) 3.0576 no .
H(38A) H(39A) 2.8171 no .
H(38A) H(39B) 2.2420 no .
H(38A) H(40B) 3.1052 no .
H(38B) H(39A) 2.2461 no .
H(38B) H(39B) 2.6672 no .
H(39A) H(40A) 2.2561 no .
H(39A) H(40B) 2.8384 no .
H(39B) H(40A) 2.6099 no .
H(39B) H(40B) 2.2535 no .
F(2) H(34) 2.4619 no 4_565
F(3) H(33) 2.8602 no 4_565
F(3) H(34) 3.2746 no 4_565
F(3) H(37B) 2.6012 no .
F(3) H(38A) 3.0829 no .
F(4) H(11) 3.3058 no 2_647
F(4) H(12) 2.7097 no 2_647
F(4) H(26) 3.4297 no .
F(4) H(27) 3.4119 no 2_657
F(5) H(26) 3.2021 no .
F(5) H(34) 3.0239 no 4_565
F(5) H(35) 3.5767 no 4_565
F(6) H(7) 2.6898 no 4_565
F(6) H(8) 3.1200 no 4_565
F(6) H(25) 3.0475 no .
F(6) H(26) 2.8873 no .
F(6) H(35) 3.2319 no 4_565
F(7) H(18B) 2.8777 no 2_546
F(7) H(19A) 2.5770 no 2_546
F(8) H(17B) 3.2104 no 2_546
F(8) H(18B) 2.8077 no 2_546
F(8) H(19A) 3.4954 no 2_546
F(9) H(19A) 3.2678 no 2_546
F(9) H(20A) 3.3349 no 2_546
F(9) H(38A) 3.0163 no 4_465
F(9) H(39B) 2.8250 no 4_465
F(9) H(40B) 3.2590 no 4_465
F(10) H(33) 2.6161 no 4_565
F(11) H(5) 2.9352 no 4_565
F(11) H(37A) 3.2891 no 4_565
F(13) H(7) 2.4419 no 1_565
F(13) H(13) 3.3300 no 4_475
F(13) H(14) 2.8748 no 2_657
F(13) H(14) 2.7080 no 4_475
F(13) H(27) 3.5589 no 1_565
F(13) H(28) 3.0670 no 1_565
F(14) H(7) 3.5062 no 1_565
F(14) H(13) 2.8174 no 4_475
F(14) H(14) 3.2185 no 4_475
F(14) H(19B) 2.8118 no .
F(14) H(20B) 2.6989 no .
F(14) H(35) 3.3026 no 1_565
F(14) H(36) 2.2307 no 1_565
F(14) H(40A) 2.7254 no 3_676
F(14) H(40B) 3.5552 no 3_676
F(15) H(11) 2.9943 no .
F(15) H(12) 3.3156 no .
F(15) H(17A) 2.6493 no 4_575
F(15) H(18A) 2.6215 no 4_575
F(15) H(28) 2.6903 no 1_565
F(15) H(40A) 2.5435 no 3_676
F(16) H(8) 2.5544 no 3_677
F(16) H(11) 2.4101 no .
F(16) H(13) 2.5089 no 4_475
F(16) H(14) 3.5744 no 4_475
F(16) H(20B) 2.6312 no .
O(2) H(12) 3.3779 no 2_647
O(2) H(13) 3.1529 no 2_647
O(4) H(27) 3.1553 no 2_657
O(5) H(12) 2.8223 no 4_475
O(5) H(13) 3.3605 no 4_475
O(6) H(5) 2.9265 no .
O(6) H(6) 3.4623 no .
O(7) H(6) 3.5488 no .
O(7) H(17B) 3.5709 no 4_565
O(7) H(18B) 2.8674 no 4_565
O(8) H(5) 3.4144 no .
O(8) H(6) 3.3808 no .
O(8) H(18B) 3.5831 no 2_546
O(9) H(6) 3.4536 no .
O(10) H(18A) 3.3432 no 2_546
O(10) H(18B) 2.9943 no 2_546
C(2) H(25) 3.3581 no 4_465
C(3) H(25) 3.3736 no 4_465
C(4) H(34) 3.4481 no 4_565
C(5) H(25) 3.3524 no 4_465
C(5) H(37B) 3.4378 no .
C(6) H(25) 3.3379 no 4_465
C(6) H(28) 3.1030 no .
C(7) H(25) 3.3468 no 4_465
C(7) H(28) 3.4084 no .
C(8) H(13) 3.2442 no 2_647
C(8) H(25) 3.3523 no 4_465
C(8) H(26) 3.5855 no 4_465
C(9) H(27) 3.3382 no 2_657
C(10) H(26) 3.5308 no 2_657
C(10) H(27) 2.7682 no 2_657
C(10) H(35) 3.3186 no 4_565
C(11) H(26) 3.0293 no 2_657
C(11) H(27) 3.0525 no 2_657
C(12) H(18A) 3.1506 no 4_575
C(12) H(19B) 3.1936 no 4_575
C(12) H(26) 3.4240 no 2_657
C(12) H(27) 3.2751 no 2_657
C(12) H(35) 3.4897 no 4_565
C(13) H(8) 3.1013 no 2_657
C(13) H(19B) 3.0821 no 4_575
C(13) H(20B) 3.5946 no 4_575
C(13) H(27) 3.2473 no 2_657
C(13) H(35) 3.0372 no 4_565
C(14) H(7) 3.5814 no 4_565
C(14) H(27) 3.0161 no 2_657
C(14) H(35) 2.6659 no 4_565
C(15) H(27) 2.7792 no 2_657
C(15) H(35) 2.8088 no 4_565
C(16) H(26) 3.4175 no .
C(16) H(35) 3.3809 no 4_565
C(17) H(12) 3.0883 no 4_475
C(17) H(28) 3.3212 no 4_465
C(18) H(12) 3.1956 no 4_475
C(18) H(39A) 3.4297 no 2_556
C(18) H(40A) 3.5765 no 2_556
C(19) H(12) 3.4666 no 4_475
C(19) H(13) 3.5640 no 4_475
C(19) H(40B) 3.4601 no 3_676
C(20) H(12) 3.5773 no 4_475
C(20) H(13) 3.3773 no 4_475
C(20) H(39B) 3.3527 no 3_676
C(20) H(40B) 3.5989 no 3_676
C(21) H(5) 3.4359 no .
C(21) H(6) 3.2565 no .
C(22) H(5) 3.5400 no .
C(22) H(6) 3.4690 no .
C(22) H(17B) 3.2673 no 4_565
C(27) H(17A) 3.2810 no 4_565
C(27) H(17B) 3.4759 no 4_565
C(28) H(6) 3.1850 no .
C(28) H(17A) 2.9705 no 4_565
C(28) H(17B) 3.0583 no 4_565
C(29) H(6) 3.0908 no .
C(30) H(6) 3.1601 no .
C(30) H(38B) 3.3516 no 2_546
C(31) H(38B) 3.1441 no 2_546
C(32) H(18B) 3.4003 no 2_546
C(32) H(19A) 3.3409 no 2_546
C(33) H(38A) 3.2466 no 2_546
C(33) H(38B) 2.8946 no 2_546
C(34) H(38A) 3.5339 no 2_546
C(34) H(38B) 2.8669 no 2_546
C(34) H(39A) 3.2223 no 2_546
C(34) H(39B) 3.4190 no 2_546
C(35) H(19B) 3.3100 no 1_545
C(35) H(38B) 3.0344 no 2_546
C(35) H(39A) 3.2982 no 2_546
C(36) H(6) 2.9587 no .
C(36) H(19B) 3.3279 no 1_545
C(36) H(38B) 3.2632 no 2_546
C(37) H(5) 3.3059 no .
C(37) H(18B) 3.5385 no 2_546
C(39) H(18A) 3.3300 no 2_546
C(39) H(20A) 3.3597 no 3_676
C(39) H(34) 3.3922 no 2_556
C(40) H(18A) 3.3070 no 2_546
C(40) H(19A) 3.5635 no 3_676
B(1) H(7) 3.4727 no 1_565
B(1) H(11) 3.2478 no .
B(1) H(13) 3.0528 no 4_475
B(1) H(14) 3.3508 no 4_475
B(1) H(20B) 3.1714 no .
B(1) H(28) 3.2756 no 1_565
B(1) H(36) 3.4989 no 1_565
B(1) H(40A) 3.1226 no 3_676
H(5) F(11) 2.9352 no 4_465
H(5) O(6) 2.9265 no .
H(5) O(8) 3.4144 no .
H(5) C(21) 3.4359 no .
H(5) C(22) 3.5400 no .
H(5) C(37) 3.3059 no .
H(5) H(37A) 3.2517 no .
H(5) H(37B) 2.5089 no .
H(6) O(6) 3.4623 no .
H(6) O(7) 3.5488 no .
H(6) O(8) 3.3808 no .
H(6) O(9) 3.4536 no .
H(6) C(21) 3.2565 no .
H(6) C(22) 3.4690 no .
H(6) C(28) 3.1850 no .
H(6) C(29) 3.0908 no .
H(6) C(30) 3.1601 no .
H(6) C(36) 2.9587 no .
H(6) H(28) 2.8394 no .
H(6) H(36) 2.8042 no .
H(7) F(6) 2.6898 no 4_465
H(7) F(13) 2.4419 no 1_545
H(7) F(14) 3.5062 no 1_545
H(7) C(14) 3.5814 no 4_465
H(7) B(1) 3.4727 no 1_545
H(7) H(14) 3.4660 no 2_647
H(7) H(14) 2.7429 no 4_465
H(7) H(28) 3.3777 no .
H(8) F(6) 3.1200 no 4_465
H(8) F(16) 2.5544 no 3_677
H(8) C(13) 3.1013 no 2_647
H(8) H(13) 2.5001 no 2_647
H(8) H(14) 3.5713 no 2_647
H(8) H(26) 3.5134 no 4_465
H(11) F(4) 3.3058 no 2_657
H(11) F(15) 2.9943 no .
H(11) F(16) 2.4101 no .
H(11) B(1) 3.2478 no .
H(11) H(26) 2.9603 no 2_657
H(12) F(4) 2.7097 no 2_657
H(12) F(15) 3.3156 no .
H(12) O(2) 3.3779 no 2_657
H(12) O(5) 2.8223 no 4_575
H(12) C(17) 3.0883 no 4_575
H(12) C(18) 3.1956 no 4_575
H(12) C(19) 3.4666 no 4_575
H(12) C(20) 3.5773 no 4_575
H(12) H(17A) 2.8089 no 4_575
H(12) H(18A) 2.7326 no 4_575
H(12) H(19B) 3.1244 no 4_575
H(13) F(13) 3.3300 no 4_575
H(13) F(14) 2.8174 no 4_575
H(13) F(16) 2.5089 no 4_575
H(13) O(2) 3.1529 no 2_657
H(13) O(5) 3.3605 no 4_575
H(13) C(8) 3.2442 no 2_657
H(13) C(19) 3.5640 no 4_575
H(13) C(20) 3.3773 no 4_575
H(13) B(1) 3.0528 no 4_575
H(13) H(8) 2.5001 no 2_657
H(13) H(19B) 2.9322 no 4_575
H(13) H(20B) 2.8619 no 4_575
H(13) H(35) 3.4947 no 4_565
H(14) F(13) 2.8748 no 2_647
H(14) F(13) 2.7080 no 4_575
H(14) F(14) 3.2185 no 4_575
H(14) F(16) 3.5744 no 4_575
H(14) B(1) 3.3508 no 4_575
H(14) H(7) 3.4660 no 2_657
H(14) H(7) 2.7429 no 4_565
H(14) H(8) 3.5713 no 2_657
H(14) H(27) 3.5455 no 2_657
H(14) H(35) 2.9466 no 4_565
H(17A) F(15) 2.6493 no 4_475
H(17A) C(27) 3.2810 no 4_465
H(17A) C(28) 2.9705 no 4_465
H(17A) H(12) 2.8089 no 4_475
H(17A) H(27) 3.2791 no 4_465
H(17A) H(28) 2.7099 no 4_465
H(17B) F(8) 3.2104 no 2_556
H(17B) O(7) 3.5709 no 4_465
H(17B) C(22) 3.2673 no 4_465
H(17B) C(27) 3.4759 no 4_465
H(17B) C(28) 3.0583 no 4_465
H(17B) H(28) 3.1795 no 4_465
H(18A) F(15) 2.6215 no 4_475
H(18A) O(10) 3.3432 no 2_556
H(18A) C(12) 3.1506 no 4_475
H(18A) C(39) 3.3300 no 2_556
H(18A) C(40) 3.3070 no 2_556
H(18A) H(12) 2.7326 no 4_475
H(18A) H(39A) 2.6472 no 2_556
H(18A) H(40A) 2.8571 no 2_556
H(18B) F(7) 2.8777 no 2_556
H(18B) F(8) 2.8077 no 2_556
H(18B) O(7) 2.8674 no 4_465
H(18B) O(8) 3.5831 no 2_556
H(18B) O(10) 2.9943 no 2_556
H(18B) C(32) 3.4003 no 2_556
H(18B) C(37) 3.5385 no 2_556
H(18B) H(37A) 3.1545 no 2_556
H(18B) H(39A) 3.5724 no 2_556
H(18B) H(40A) 3.3959 no 2_556
H(19A) F(7) 2.5770 no 2_556
H(19A) F(8) 3.4954 no 2_556
H(19A) F(9) 3.2678 no 2_556
H(19A) C(32) 3.3409 no 2_556
H(19A) C(40) 3.5635 no 3_676
H(19A) H(36) 3.5134 no 1_565
H(19A) H(37A) 3.4702 no 2_556
H(19A) H(39B) 3.5911 no 3_676
H(19A) H(40B) 2.7591 no 3_676
H(19B) F(14) 2.8118 no .
H(19B) C(12) 3.1936 no 4_475
H(19B) C(13) 3.0821 no 4_475
H(19B) C(35) 3.3100 no 1_565
H(19B) C(36) 3.3279 no 1_565
H(19B) H(12) 3.1244 no 4_475
H(19B) H(13) 2.9322 no 4_475
H(19B) H(35) 2.9265 no 1_565
H(19B) H(36) 2.9469 no 1_565
H(19B) H(39A) 3.4427 no 2_556
H(20A) F(9) 3.3349 no 2_556
H(20A) C(39) 3.3597 no 3_676
H(20A) H(39B) 2.5804 no 3_676
H(20A) H(40B) 3.3065 no 3_676
H(20B) F(14) 2.6989 no .
H(20B) F(16) 2.6312 no .
H(20B) C(13) 3.5946 no 4_475
H(20B) B(1) 3.1714 no .
H(20B) H(13) 2.8619 no 4_475
H(20B) H(39B) 3.3571 no 3_676
H(20B) H(40A) 3.2427 no 3_676
H(20B) H(40B) 3.4980 no 3_676
H(25) F(6) 3.0475 no .
H(25) C(2) 3.3581 no 4_565
H(25) C(3) 3.3736 no 4_565
H(25) C(5) 3.3524 no 4_565
H(25) C(6) 3.3379 no 4_565
H(25) C(7) 3.3468 no 4_565
H(25) C(8) 3.3523 no 4_565
H(26) F(4) 3.4297 no .
H(26) F(5) 3.2021 no .
H(26) F(6) 2.8873 no .
H(26) C(8) 3.5855 no 4_565
H(26) C(10) 3.5308 no 2_647
H(26) C(11) 3.0293 no 2_647
H(26) C(12) 3.4240 no 2_647
H(26) C(16) 3.4175 no .
H(26) H(8) 3.5134 no 4_565
H(26) H(11) 2.9603 no 2_647
H(27) F(4) 3.4119 no 2_647
H(27) F(13) 3.5589 no 1_545
H(27) O(4) 3.1553 no 2_647
H(27) C(9) 3.3382 no 2_647
H(27) C(10) 2.7682 no 2_647
H(27) C(11) 3.0525 no 2_647
H(27) C(12) 3.2751 no 2_647
H(27) C(13) 3.2473 no 2_647
H(27) C(14) 3.0161 no 2_647
H(27) C(15) 2.7792 no 2_647
H(27) H(14) 3.5455 no 2_647
H(27) H(17A) 3.2791 no 4_565
H(28) F(13) 3.0670 no 1_545
H(28) F(15) 2.6903 no 1_545
H(28) C(6) 3.1030 no .
H(28) C(7) 3.4084 no .
H(28) C(17) 3.3212 no 4_565
H(28) B(1) 3.2756 no 1_545
H(28) H(6) 2.8394 no .
H(28) H(7) 3.3777 no .
H(28) H(17A) 2.7099 no 4_565
H(28) H(17B) 3.1795 no 4_565
H(33) F(3) 2.8602 no 4_465
H(33) F(10) 2.6161 no 4_465
H(33) H(38A) 3.1984 no 2_546
H(33) H(38A) 3.1987 no 4_465
H(33) H(38B) 3.3174 no 2_546
H(34) F(2) 2.4619 no 4_465
H(34) F(3) 3.2746 no 4_465
H(34) F(5) 3.0239 no 4_465
H(34) C(4) 3.4481 no 4_465
H(34) C(39) 3.3922 no 2_546
H(34) H(38B) 3.3128 no 2_546
H(34) H(39A) 3.1046 no 2_546
H(34) H(39B) 3.0678 no 2_546
H(35) F(5) 3.5767 no 4_465
H(35) F(6) 3.2319 no 4_465
H(35) F(14) 3.3026 no 1_545
H(35) C(10) 3.3186 no 4_465
H(35) C(12) 3.4897 no 4_465
H(35) C(13) 3.0372 no 4_465
H(35) C(14) 2.6659 no 4_465
H(35) C(15) 2.8088 no 4_465
H(35) C(16) 3.3809 no 4_465
H(35) H(13) 3.4947 no 4_465
H(35) H(14) 2.9466 no 4_465
H(35) H(19B) 2.9265 no 1_545
H(35) H(38B) 3.5216 no 2_546
H(35) H(39A) 3.1993 no 2_546
H(36) F(14) 2.2307 no 1_545
H(36) B(1) 3.4989 no 1_545
H(36) H(6) 2.8042 no .
H(36) H(19A) 3.5134 no 1_545
H(36) H(19B) 2.9469 no 1_545
H(37A) F(11) 3.2891 no 4_465
H(37A) H(5) 3.2517 no .
H(37A) H(18B) 3.1545 no 2_546
H(37A) H(19A) 3.4702 no 2_546
H(37B) F(3) 2.6012 no .
H(37B) C(5) 3.4378 no .
H(37B) H(5) 2.5089 no .
H(38A) F(3) 3.0829 no .
H(38A) F(9) 3.0163 no 4_565
H(38A) C(33) 3.2466 no 2_556
H(38A) C(34) 3.5339 no 2_556
H(38A) H(33) 3.1984 no 2_556
H(38A) H(33) 3.1987 no 4_565
H(38B) C(30) 3.3516 no 2_556
H(38B) C(31) 3.1441 no 2_556
H(38B) C(33) 2.8946 no 2_556
H(38B) C(34) 2.8669 no 2_556
H(38B) C(35) 3.0344 no 2_556
H(38B) C(36) 3.2632 no 2_556
H(38B) H(33) 3.3174 no 2_556
H(38B) H(34) 3.3128 no 2_556
H(38B) H(35) 3.5216 no 2_556
H(39A) C(18) 3.4297 no 2_546
H(39A) C(34) 3.2223 no 2_556
H(39A) C(35) 3.2982 no 2_556
H(39A) H(18A) 2.6472 no 2_546
H(39A) H(18B) 3.5724 no 2_546
H(39A) H(19B) 3.4427 no 2_546
H(39A) H(34) 3.1046 no 2_556
H(39A) H(35) 3.1993 no 2_556
H(39B) F(9) 2.8250 no 4_565
H(39B) C(20) 3.3527 no 3_676
H(39B) C(34) 3.4190 no 2_556
H(39B) H(19A) 3.5911 no 3_676
H(39B) H(20A) 2.5804 no 3_676
H(39B) H(20B) 3.3571 no 3_676
H(39B) H(34) 3.0678 no 2_556
H(40A) F(14) 2.7254 no 3_676
H(40A) F(15) 2.5435 no 3_676
H(40A) C(18) 3.5765 no 2_546
H(40A) B(1) 3.1226 no 3_676
H(40A) H(18A) 2.8571 no 2_546
H(40A) H(18B) 3.3959 no 2_546
H(40A) H(20B) 3.2427 no 3_676
H(40B) F(9) 3.2590 no 4_565
H(40B) F(14) 3.5552 no 3_676
H(40B) C(19) 3.4601 no 3_676
H(40B) C(20) 3.5989 no 3_676
H(40B) H(19A) 2.7591 no 3_676
H(40B) H(20A) 3.3065 no 3_676
H(40B) H(20B) 3.4980 no 3_676
