#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318714.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_4318714
loop_
_publ_author_name
'Marie-Line Lehaire'
'Rosario Scopelliti'
'Kay Severin'
_publ_contact_author_address
;
Institut de Chimie Moléculaire et Biologique
Ecole Polytechnique Féderale de Lausanne
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+4121 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+4121 693 9302'
_publ_section_title
;
 Stabilization of Molecular LiF and LiFHF inside Metallamacrocyclic Hosts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5466
_journal_page_last               5474
_journal_paper_doi               10.1021/ic025749k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C55.5 H62.5 F2 Li N3 O6 Ru3'
_chemical_formula_weight         1215.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.737(14)
_cell_angle_beta                 94.985(15)
_cell_angle_gamma                99.633(17)
_cell_formula_units_Z            4
_cell_length_a                   9.880(2)
_cell_length_b                   22.193(4)
_cell_length_c                   23.801(4)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      23.9716
_cell_measurement_theta_min      1.16255
_cell_volume                     5115.4(17)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'marresearch mar345'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. ang exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31029
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.6510
_exptl_absorpt_correction_T_min  0.1800
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2470
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         16913
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+20.1015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                13620
_reflns_number_total             16913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025749k_s1_6.cif
_cod_data_source_block           1_LiFHF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5115.2(17)
_cod_original_formula_sum        'C55.50 H62.50 F2 Li N3 O6 Ru3'
_cod_database_code               4318714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
Ru1A Ru 0.45026(5) 0.45222(2) 0.20020(2) 0.04324(13) Uani 1 1 d . . .
Ru2A Ru 0.84534(5) 0.65326(2) 0.21637(2) 0.03868(13) Uani 1 1 d . . .
Ru3A Ru 0.68070(4) 0.54987(2) 0.403268(19) 0.03785(12) Uani 1 1 d . . .
F1A F 0.8458(3) 0.47814(16) 0.26959(15) 0.0473(8) Uani 1 1 d D . .
H1A H 0.881(7) 0.461(3) 0.2270(19) 0.071 Uiso 1 1 d D . .
F2A F 0.9280(5) 0.4389(2) 0.18976(19) 0.0755(12) Uani 1 1 d D . .
O1A O 0.6004(4) 0.53154(17) 0.20458(17) 0.0411(9) Uani 1 1 d . . .
O2A O 0.3424(4) 0.5102(2) 0.15689(19) 0.0511(11) Uani 1 1 d . . .
O3A O 0.7824(4) 0.61557(17) 0.29140(16) 0.0369(8) Uani 1 1 d . . .
O4A O 0.7907(4) 0.72805(17) 0.25767(17) 0.0413(9) Uani 1 1 d . . .
O5A O 0.5851(4) 0.51017(17) 0.32558(16) 0.0379(8) Uani 1 1 d . . .
O6A O 0.4769(4) 0.54776(18) 0.41677(16) 0.0382(8) Uani 1 1 d . . .
N1A N 0.6295(5) 0.6336(2) 0.1858(2) 0.0418(11) Uani 1 1 d . . .
N2A N 0.6625(5) 0.6353(2) 0.3672(2) 0.0386(10) Uani 1 1 d . . .
N3A N 0.3755(5) 0.4915(2) 0.2726(2) 0.0398(11) Uani 1 1 d . . .
C1A C 0.5519(6) 0.5778(3) 0.1835(2) 0.0394(13) Uani 1 1 d . . .
C2A C 0.4120(6) 0.5664(3) 0.1569(3) 0.0477(14) Uani 1 1 d . . .
C3A C 0.3616(7) 0.6144(3) 0.1326(3) 0.0509(15) Uani 1 1 d . . .
H3A H 0.2707 0.6082 0.1142 0.061 Uiso 1 1 calc R . .
C4A C 0.4435(7) 0.6713(3) 0.1352(3) 0.0519(15) Uani 1 1 d . . .
H4A H 0.4091 0.7044 0.1185 0.062 Uiso 1 1 calc R . .
C5A C 0.5763(7) 0.6804(3) 0.1622(3) 0.0469(14) Uani 1 1 d . . .
H5A H 0.6312 0.7200 0.1643 0.056 Uiso 1 1 calc R . .
C6A C 0.7210(5) 0.6533(3) 0.3209(2) 0.0380(12) Uani 1 1 d . . .
C7A C 0.7266(6) 0.7143(3) 0.3029(2) 0.0397(13) Uani 1 1 d . . .
C8A C 0.6670(6) 0.7538(3) 0.3337(3) 0.0447(14) Uani 1 1 d . . .
H8A H 0.6681 0.7945 0.3227 0.054 Uiso 1 1 calc R . .
C9A C 0.6031(6) 0.7343(3) 0.3825(3) 0.0462(14) Uani 1 1 d . . .
H9A H 0.5606 0.7617 0.4041 0.055 Uiso 1 1 calc R . .
C10A C 0.6033(6) 0.6767(3) 0.3977(2) 0.0414(13) Uani 1 1 d . . .
H10A H 0.5612 0.6640 0.4306 0.050 Uiso 1 1 calc R . .
C11A C 0.4509(6) 0.5101(3) 0.3212(2) 0.0368(12) Uani 1 1 d . . .
C12A C 0.3922(6) 0.5288(3) 0.3710(3) 0.0403(13) Uani 1 1 d . . .
C13A C 0.2503(6) 0.5243(3) 0.3681(3) 0.0431(13) Uani 1 1 d . . .
H13A H 0.2067 0.5350 0.4003 0.052 Uiso 1 1 calc R . .
C14A C 0.1721(6) 0.5035(3) 0.3168(3) 0.0438(14) Uani 1 1 d . . .
H14A H 0.0744 0.4994 0.3144 0.053 Uiso 1 1 calc R . .
C15A C 0.2338(6) 0.4892(3) 0.2704(3) 0.0449(14) Uani 1 1 d . . .
H15A H 0.1788 0.4772 0.2356 0.054 Uiso 1 1 calc R . .
C16A C 0.4263(7) 0.3651(3) 0.2415(3) 0.0485(15) Uani 1 1 d . . .
C17A C 0.3200(7) 0.3632(3) 0.1970(3) 0.0545(16) Uani 1 1 d . . .
H17A H 0.2263 0.3520 0.2042 0.065 Uiso 1 1 calc R . .
C18A C 0.3523(8) 0.3777(3) 0.1426(3) 0.066(2) Uani 1 1 d . . .
H18A H 0.2794 0.3769 0.1136 0.079 Uiso 1 1 calc R . .
C19A C 0.4926(9) 0.3939(3) 0.1292(4) 0.071(2) Uani 1 1 d . . .
C20A C 0.5966(8) 0.3966(3) 0.1748(4) 0.064(2) Uani 1 1 d . . .
H20A H 0.6904 0.4085 0.1680 0.077 Uiso 1 1 calc R . .
C21A C 0.5652(7) 0.3821(3) 0.2296(3) 0.0560(17) Uani 1 1 d . . .
H21A H 0.6377 0.3837 0.2589 0.067 Uiso 1 1 calc R . .
C22A C 0.3906(8) 0.3540(3) 0.3010(3) 0.0607(18) Uani 1 1 d . . .
H22A H 0.3057 0.3696 0.3072 0.091 Uiso 1 1 calc R . .
H22B H 0.4660 0.3752 0.3280 0.091 Uiso 1 1 calc R . .
H22C H 0.3769 0.3099 0.3063 0.091 Uiso 1 1 calc R . .
C23A C 0.5224(17) 0.4112(4) 0.0697(5) 0.140(7) Uani 1 1 d D . .
H23A H 0.4236 0.4063 0.0541 0.169 Uiso 1 1 calc R . .
C24A C 0.5527(19) 0.3571(5) 0.0375(5) 0.193(10) Uani 1 1 d . . .
H24A H 0.4725 0.3241 0.0350 0.080 Uiso 1 1 calc R . .
H24B H 0.6325 0.3432 0.0569 0.080 Uiso 1 1 calc R . .
H24C H 0.5731 0.3681 -0.0006 0.080 Uiso 1 1 calc R . .
C25A C 0.563(3) 0.4737(7) 0.0511(10) 0.68(6) Uani 1 1 d D . .
H25A H 0.6330 0.4733 0.0242 0.080 Uiso 1 1 calc R . .
H25B H 0.6016 0.5015 0.0839 0.080 Uiso 1 1 calc R . .
H25C H 0.4823 0.4875 0.0327 0.080 Uiso 1 1 calc R . .
C26A C 0.8970(7) 0.6365(3) 0.1296(3) 0.0513(16) Uani 1 1 d . . .
C27A C 0.9574(6) 0.6967(3) 0.1507(3) 0.0466(14) Uani 1 1 d . . .
H27A H 0.9407 0.7306 0.1299 0.056 Uiso 1 1 calc R . .
C28A C 1.0437(6) 0.7068(3) 0.2032(3) 0.0458(14) Uani 1 1 d . . .
H28A H 1.0836 0.7475 0.2166 0.055 Uiso 1 1 calc R . .
C29A C 1.0700(6) 0.6580(3) 0.2351(3) 0.0452(14) Uani 1 1 d . . .
C30A C 1.0047(6) 0.5977(3) 0.2133(3) 0.0434(13) Uani 1 1 d . . .
H30A H 1.0174 0.5637 0.2348 0.052 Uiso 1 1 calc R . .
C31A C 0.9219(7) 0.5868(3) 0.1608(3) 0.0518(16) Uani 1 1 d . . .
H31A H 0.8835 0.5462 0.1470 0.062 Uiso 1 1 calc R . .
C32A C 0.8010(8) 0.6257(4) 0.0758(3) 0.0645(19) Uani 1 1 d . . .
H32A H 0.8484 0.6097 0.0454 0.097 Uiso 1 1 calc R . .
H32B H 0.7733 0.6644 0.0655 0.097 Uiso 1 1 calc R . .
H32C H 0.7190 0.5960 0.0817 0.097 Uiso 1 1 calc R . .
C33A C 1.1562(6) 0.6658(3) 0.2909(3) 0.0477(14) Uani 1 1 d . . .
H33A H 1.1207 0.6310 0.3138 0.057 Uiso 1 1 calc R . .
C34A C 1.3061(7) 0.6621(3) 0.2822(3) 0.0591(17) Uani 1 1 d . . .
H34A H 1.3092 0.6257 0.2578 0.089 Uiso 1 1 calc R . .
H34B H 1.3577 0.6596 0.3188 0.089 Uiso 1 1 calc R . .
H34C H 1.3474 0.6988 0.2644 0.089 Uiso 1 1 calc R . .
C35A C 1.1476(7) 0.7253(3) 0.3247(3) 0.0558(16) Uani 1 1 d . . .
H35A H 1.1943 0.7603 0.3061 0.084 Uiso 1 1 calc R . .
H35B H 1.1924 0.7248 0.3630 0.084 Uiso 1 1 calc R . .
H35C H 1.0506 0.7290 0.3267 0.084 Uiso 1 1 calc R . .
C36A C 0.8783(6) 0.5946(3) 0.4478(3) 0.0458(14) Uani 1 1 d . . .
C37A C 0.7850(6) 0.5726(3) 0.4878(3) 0.0455(14) Uani 1 1 d . . .
H37A H 0.7673 0.5996 0.5175 0.055 Uiso 1 1 calc R . .
C38A C 0.7186(6) 0.5102(3) 0.4831(3) 0.0466(14) Uani 1 1 d . . .
H38A H 0.6568 0.4961 0.5100 0.056 Uiso 1 1 calc R . .
C39A C 0.7420(6) 0.4685(3) 0.4397(3) 0.0472(14) Uani 1 1 d . . .
C40A C 0.8353(6) 0.4919(3) 0.4001(3) 0.0437(13) Uani 1 1 d . . .
H40A H 0.8525 0.4653 0.3700 0.052 Uiso 1 1 calc R . .
C41A C 0.9025(6) 0.5536(3) 0.4046(3) 0.0472(14) Uani 1 1 d . . .
H41A H 0.9651 0.5676 0.3779 0.057 Uiso 1 1 calc R . .
C42A C 0.9349(7) 0.6620(3) 0.4491(3) 0.0589(18) Uani 1 1 d . . .
H42A H 1.0219 0.6711 0.4734 0.088 Uiso 1 1 calc R . .
H42B H 0.8684 0.6853 0.4639 0.088 Uiso 1 1 calc R . .
H42C H 0.9513 0.6736 0.4107 0.088 Uiso 1 1 calc R . .
C43A C 0.6677(7) 0.4029(3) 0.4321(3) 0.0536(16) Uani 1 1 d . . .
H43A H 0.6669 0.3889 0.3915 0.064 Uiso 1 1 calc R . .
C44A C 0.7473(9) 0.3622(4) 0.4677(4) 0.074(2) Uani 1 1 d . . .
H44A H 0.7505 0.3753 0.5078 0.111 Uiso 1 1 calc R . .
H44B H 0.8415 0.3659 0.4566 0.111 Uiso 1 1 calc R . .
H44C H 0.7009 0.3195 0.4614 0.111 Uiso 1 1 calc R . .
C45A C 0.5174(7) 0.3963(3) 0.4461(3) 0.0532(16) Uani 1 1 d . . .
H45A H 0.5153 0.4045 0.4869 0.080 Uiso 1 1 calc R . .
H45B H 0.4694 0.3546 0.4350 0.080 Uiso 1 1 calc R . .
H45C H 0.4714 0.4256 0.4255 0.080 Uiso 1 1 calc R . .
Li1A Li 0.7186(9) 0.5280(4) 0.2716(4) 0.040(2) Uani 1 1 d . . .
Ru1B Ru 0.17334(5) -0.07605(2) 0.28408(2) 0.03935(13) Uani 1 1 d . . .
Ru2B Ru 0.33260(5) 0.02419(2) 0.09519(2) 0.03898(13) Uani 1 1 d . . .
Ru3B Ru 0.54824(5) 0.12891(2) 0.30045(2) 0.03979(13) Uani 1 1 d . . .
F1B F 0.1597(3) 0.09635(16) 0.23024(15) 0.0474(8) Uani 1 1 d D . .
H1B H 0.151(7) 0.1381(19) 0.204(3) 0.071 Uiso 1 1 d D . .
F2B F 0.1670(5) 0.1846(2) 0.1828(2) 0.0741(12) Uani 1 1 d D . .
O1B O 0.2298(4) -0.03995(18) 0.20761(16) 0.0392(9) Uani 1 1 d . . .
O2B O 0.2281(4) -0.15144(17) 0.24441(17) 0.0414(9) Uani 1 1 d . . .
O3B O 0.4204(4) 0.06747(18) 0.17361(16) 0.0387(9) Uani 1 1 d . . .
O4B O 0.5392(4) 0.02911(19) 0.08549(17) 0.0412(9) Uani 1 1 d . . .
O5B O 0.4072(4) 0.04732(17) 0.29525(17) 0.0393(9) Uani 1 1 d . . .
O6B O 0.6625(4) 0.07438(18) 0.34534(18) 0.0452(10) Uani 1 1 d . . .
N1B N 0.3538(5) -0.0592(2) 0.1335(2) 0.0407(11) Uani 1 1 d . . .
N2B N 0.6279(5) 0.0906(2) 0.2285(2) 0.0387(10) Uani 1 1 d . . .
N3B N 0.3893(5) -0.0549(2) 0.3124(2) 0.0435(11) Uani 1 1 d . . .
C1B C 0.2948(6) -0.0766(3) 0.1800(2) 0.0382(12) Uani 1 1 d . . .
C2B C 0.2954(6) -0.1371(3) 0.1994(3) 0.0426(13) Uani 1 1 d . . .
C3B C 0.3606(6) -0.1768(3) 0.1708(3) 0.0477(14) Uani 1 1 d . . .
H3B H 0.3622 -0.2168 0.1831 0.057 Uiso 1 1 calc R . .
C4B C 0.4251(7) -0.1576(3) 0.1231(3) 0.0551(17) Uani 1 1 d . . .
H4B H 0.4717 -0.1845 0.1029 0.066 Uiso 1 1 calc R . .
C5B C 0.4210(6) -0.1000(3) 0.1053(3) 0.0485(15) Uani 1 1 d . . .
H5B H 0.4654 -0.0876 0.0729 0.058 Uiso 1 1 calc R . .
C6B C 0.5561(5) 0.0690(2) 0.1801(2) 0.0367(12) Uani 1 1 d . . .
C7B C 0.6202(6) 0.0498(3) 0.1324(2) 0.0384(12) Uani 1 1 d . . .
C8B C 0.7605(6) 0.0549(3) 0.1376(3) 0.0461(14) Uani 1 1 d . . .
H8B H 0.8067 0.0434 0.1065 0.055 Uiso 1 1 calc R . .
C9B C 0.8349(6) 0.0771(3) 0.1886(3) 0.0467(14) Uani 1 1 d . . .
H9B H 0.9324 0.0806 0.1923 0.056 Uiso 1 1 calc R . .
C10B C 0.7701(6) 0.0939(3) 0.2334(3) 0.0430(13) Uani 1 1 d . . .
H10B H 0.8224 0.1081 0.2683 0.052 Uiso 1 1 calc R . .
C11B C 0.4620(6) 0.0010(3) 0.3162(2) 0.0381(12) Uani 1 1 d . . .
C12B C 0.5985(6) 0.0165(3) 0.3443(3) 0.0453(14) Uani 1 1 d . . .
C13B C 0.6539(7) -0.0288(3) 0.3704(3) 0.0523(16) Uani 1 1 d . . .
H13B H 0.7417 -0.0202 0.3917 0.063 Uiso 1 1 calc R . .
C14B C 0.5756(7) -0.0893(3) 0.3648(3) 0.0534(16) Uani 1 1 d . . .
H14B H 0.6128 -0.1218 0.3813 0.064 Uiso 1 1 calc R . .
C15B C 0.4494(7) -0.1005(3) 0.3362(3) 0.0482(14) Uani 1 1 d . . .
H15B H 0.4000 -0.1413 0.3324 0.058 Uiso 1 1 calc R . .
C16B C 0.1326(6) -0.0609(3) 0.3722(3) 0.0508(16) Uani 1 1 d . . .
C17B C 0.0690(7) -0.1200(3) 0.3514(3) 0.0477(14) Uani 1 1 d . . .
H17B H 0.0870 -0.1545 0.3710 0.057 Uiso 1 1 calc R . .
C18B C -0.0237(6) -0.1285(3) 0.3002(3) 0.0441(14) Uani 1 1 d . . .
H18B H -0.0675 -0.1688 0.2873 0.053 Uiso 1 1 calc R . .
C19B C -0.0508(6) -0.0794(3) 0.2692(3) 0.0419(13) Uani 1 1 d . . .
C20B C 0.0170(6) -0.0189(3) 0.2905(3) 0.0457(14) Uani 1 1 d . . .
H20B H 0.0019 0.0155 0.2700 0.055 Uiso 1 1 calc R . .
C21B C 0.1057(7) -0.0099(3) 0.3412(3) 0.0539(17) Uani 1 1 d . . .
H21B H 0.1478 0.0304 0.3548 0.065 Uiso 1 1 calc R . .
C22B C 0.2360(8) -0.0518(4) 0.4237(3) 0.066(2) Uani 1 1 d . . .
H22D H 0.1877 -0.0494 0.4578 0.099 Uiso 1 1 calc R . .
H22E H 0.3015 -0.0138 0.4217 0.099 Uiso 1 1 calc R . .
H22F H 0.2859 -0.0864 0.4250 0.099 Uiso 1 1 calc R . .
C23B C -0.1426(6) -0.0867(3) 0.2141(3) 0.0500(15) Uani 1 1 d . . .
H23B H -0.1045 -0.0533 0.1901 0.060 Uiso 1 1 calc R . .
C24B C -0.2892(7) -0.0775(4) 0.2249(4) 0.066(2) Uani 1 1 d . . .
H24D H -0.3314 -0.1107 0.2468 0.099 Uiso 1 1 calc R . .
H24E H -0.3448 -0.0779 0.1887 0.099 Uiso 1 1 calc R . .
H24F H -0.2849 -0.0381 0.2460 0.099 Uiso 1 1 calc R . .
C25B C -0.1430(8) -0.1475(3) 0.1813(3) 0.0576(17) Uani 1 1 d . . .
H25D H -0.0495 -0.1498 0.1716 0.086 Uiso 1 1 calc R . .
H25E H -0.2056 -0.1505 0.1466 0.086 Uiso 1 1 calc R . .
H25F H -0.1740 -0.1814 0.2047 0.086 Uiso 1 1 calc R . .
C26B C 0.1251(7) -0.0194(3) 0.0591(3) 0.0552(17) Uani 1 1 d . . .
C27B C 0.2166(7) -0.0152(3) 0.0165(3) 0.0522(16) Uani 1 1 d . . .
H27B H 0.2241 -0.0506 -0.0063 0.063 Uiso 1 1 calc R . .
C28B C 0.2969(6) 0.0420(3) 0.0082(3) 0.0514(16) Uani 1 1 d . . .
H28B H 0.3604 0.0439 -0.0196 0.062 Uiso 1 1 calc R . .
C29B C 0.2871(7) 0.0965(3) 0.0393(3) 0.0542(16) Uani 1 1 d . . .
C30B C 0.1975(8) 0.0908(4) 0.0827(3) 0.061(2) Uani 1 1 d . . .
H30B H 0.1918 0.1259 0.1062 0.073 Uiso 1 1 calc R . .
C31B C 0.1155(6) 0.0337(4) 0.0919(3) 0.0591(19) Uani 1 1 d . . .
H31B H 0.0539 0.0315 0.1206 0.071 Uiso 1 1 calc R . .
C32B C 0.0429(8) -0.0808(4) 0.0714(4) 0.090(3) Uani 1 1 d . . .
H32D H -0.0486 -0.0867 0.0503 0.135 Uiso 1 1 calc R . .
H32E H 0.0328 -0.0816 0.1120 0.135 Uiso 1 1 calc R . .
H32F H 0.0914 -0.1138 0.0599 0.135 Uiso 1 1 calc R . .
C33B C 0.3831(10) 0.1561(4) 0.0298(4) 0.076(2) Uani 1 1 d . . .
H33B H 0.4641 0.1440 0.0125 0.091 Uiso 1 1 calc R . .
C34B C 0.3100(11) 0.1905(4) -0.0144(4) 0.087(3) Uani 1 1 d . . .
H34D H 0.2295 0.2034 0.0007 0.131 Uiso 1 1 calc R . .
H34E H 0.2800 0.1636 -0.0486 0.131 Uiso 1 1 calc R . .
H34F H 0.3736 0.2267 -0.0237 0.131 Uiso 1 1 calc R . .
C35B C 0.4374(14) 0.1935(5) 0.0807(5) 0.134(6) Uani 1 1 d . . .
H35D H 0.3768 0.1834 0.1106 0.201 Uiso 1 1 calc R . .
H35E H 0.4423 0.2369 0.0733 0.201 Uiso 1 1 calc R . .
H35F H 0.5300 0.1858 0.0928 0.201 Uiso 1 1 calc R . .
C36B C 0.5911(7) 0.2193(3) 0.2645(3) 0.0536(16) Uani 1 1 d . . .
C37B C 0.6733(7) 0.2199(3) 0.3162(3) 0.0503(15) Uani 1 1 d . . .
H37B H 0.7703 0.2327 0.3178 0.060 Uiso 1 1 calc R . .
C38B C 0.6124(7) 0.2014(3) 0.3656(3) 0.0504(15) Uani 1 1 d . . .
H38B H 0.6697 0.2017 0.3998 0.060 Uiso 1 1 calc R . .
C39B C 0.4675(7) 0.1825(3) 0.3653(3) 0.0496(15) Uani 1 1 d . . .
C40B C 0.3868(7) 0.1812(3) 0.3124(3) 0.0501(15) Uani 1 1 d . . .
H40B H 0.2901 0.1673 0.3104 0.060 Uiso 1 1 calc R . .
C41B C 0.4460(7) 0.1998(3) 0.2634(3) 0.0526(16) Uani 1 1 d . . .
H41B H 0.3889 0.1993 0.2291 0.063 Uiso 1 1 calc R . .
C42B C 0.6571(9) 0.2346(4) 0.2113(3) 0.069(2) Uani 1 1 d . . .
H42D H 0.6918 0.2787 0.2125 0.103 Uiso 1 1 calc R . .
H42E H 0.5886 0.2229 0.1786 0.103 Uiso 1 1 calc R . .
H42F H 0.7337 0.2122 0.2081 0.103 Uiso 1 1 calc R . .
C43B C 0.4005(8) 0.1616(3) 0.4185(3) 0.0588(17) Uani 1 1 d . . .
H43B H 0.3087 0.1358 0.4061 0.071 Uiso 1 1 calc R . .
C44B C 0.3750(9) 0.2191(4) 0.4523(3) 0.069(2) Uani 1 1 d . . .
H44D H 0.3264 0.2067 0.4852 0.103 Uiso 1 1 calc R . .
H44E H 0.3189 0.2419 0.4281 0.103 Uiso 1 1 calc R . .
H44F H 0.4636 0.2452 0.4650 0.103 Uiso 1 1 calc R . .
C45B C 0.4836(9) 0.1233(4) 0.4548(4) 0.077(2) Uani 1 1 d . . .
H45D H 0.5034 0.0889 0.4315 0.115 Uiso 1 1 calc R . .
H45E H 0.4304 0.1077 0.4855 0.115 Uiso 1 1 calc R . .
H45F H 0.5704 0.1488 0.4708 0.115 Uiso 1 1 calc R . .
Li1B Li 0.2841(10) 0.0479(5) 0.2262(4) 0.045(2) Uani 1 1 d . . .
C100 C 0.0341(9) 0.1765(4) 0.5297(3) 0.069(2) Uani 1 1 d . . .
H100 H 0.0471 0.2103 0.5568 0.082 Uiso 1 1 calc R . .
C101 C -0.0617(9) 0.1726(4) 0.4848(4) 0.071(2) Uani 1 1 d . . .
H101 H -0.1154 0.2042 0.4808 0.086 Uiso 1 1 calc R . .
C102 C -0.0836(9) 0.1247(4) 0.4450(3) 0.074(2) Uani 1 1 d . . .
H102 H -0.1504 0.1234 0.4135 0.089 Uiso 1 1 calc R . .
C103 C -0.0078(9) 0.0786(4) 0.4511(4) 0.078(3) Uani 1 1 d . . .
H103 H -0.0244 0.0440 0.4248 0.094 Uiso 1 1 calc R . .
C104 C 0.0939(9) 0.0829(4) 0.4964(5) 0.085(3) Uani 1 1 d . . .
H104 H 0.1503 0.0523 0.4998 0.102 Uiso 1 1 calc R . .
C105 C 0.1125(8) 0.1310(4) 0.5357(4) 0.073(2) Uani 1 1 d . . .
H105 H 0.1794 0.1331 0.5673 0.088 Uiso 1 1 calc R . .
C106 C 0.0429(10) 0.2405(8) 0.2912(7) 0.124(6) Uani 1 1 d . . .
H106 H 0.0562 0.2049 0.2701 0.149 Uiso 1 1 calc R . .
C107 C 0.0603(9) 0.2418(5) 0.3466(6) 0.094(3) Uani 1 1 d . . .
H107 H 0.0827 0.2070 0.3645 0.113 Uiso 1 1 calc R . .
C108 C 0.0467(10) 0.2922(5) 0.3783(4) 0.085(3) Uani 1 1 d . . .
H108 H 0.0627 0.2936 0.4183 0.102 Uiso 1 1 calc R . .
C109 C 0.0102(10) 0.3403(5) 0.3526(6) 0.100(4) Uani 1 1 d . . .
H109 H -0.0030 0.3754 0.3745 0.120 Uiso 1 1 calc R . .
C110 C -0.0078(12) 0.3392(8) 0.2961(9) 0.142(7) Uani 1 1 d . . .
H110 H -0.0310 0.3739 0.2781 0.171 Uiso 1 1 calc R . .
C111 C 0.0076(14) 0.2868(13) 0.2636(5) 0.168(11) Uani 1 1 d . . .
H111 H -0.0066 0.2847 0.2235 0.201 Uiso 1 1 calc R . .
C112 C 0.8172(17) 0.1953(6) 0.0481(8) 0.152(7) Uani 1 1 d . . .
H112 H 0.7486 0.1603 0.0509 0.182 Uiso 1 1 calc R . .
C113 C 0.9214(12) 0.2082(6) 0.0877(6) 0.109(4) Uani 1 1 d . . .
H113 H 0.9277 0.1818 0.1177 0.130 Uiso 1 1 calc R . .
C114 C 1.0170(12) 0.2570(6) 0.0865(5) 0.112(4) Uani 1 1 d . . .
H114 H 1.0948 0.2639 0.1139 0.134 Uiso 1 1 calc R . .
C115 C 1.0040(14) 0.2975(8) 0.0459(7) 0.164(7) Uani 1 1 d . . .
H115 H 1.0650 0.3356 0.0479 0.197 Uiso 1 1 calc R . .
C116 C 0.8980(15) 0.2821(10) 0.0002(6) 0.145(6) Uani 1 1 d . . .
H116 H 0.8933 0.3070 -0.0311 0.173 Uiso 1 1 calc R . .
C117 C 0.8050(17) 0.2309(8) 0.0034(8) 0.146(6) Uani 1 1 d . . .
H117 H 0.7311 0.2195 -0.0255 0.175 Uiso 1 1 calc R . .
C118 C 0.0771(9) 0.4967(4) 0.0502(4) 0.078(2) Uani 1 1 d . . .
H118 H 0.1318 0.4941 0.0846 0.094 Uiso 1 1 calc R . .
C119 C -0.0536(11) 0.4662(5) 0.0414(4) 0.103(3) Uani 1 1 d . . .
H119 H -0.0941 0.4427 0.0699 0.123 Uiso 1 1 calc R . .
C120 C 0.1272(12) 0.5304(7) 0.0098(5) 0.125(5) Uani 1 1 d . . .
H120 H 0.2181 0.5532 0.0165 0.149 Uiso 1 1 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Ru1A O1A 79.40(16) . . ?
O2A Ru1A C18A 89.7(3) . . ?
O1A Ru1A C18A 141.1(2) . . ?
O2A Ru1A N3A 83.77(18) . . ?
O1A Ru1A N3A 86.72(17) . . ?
C18A Ru1A N3A 129.5(3) . . ?
O2A Ru1A C20A 132.2(3) . . ?
O1A Ru1A C20A 91.1(2) . . ?
C18A Ru1A C20A 68.8(3) . . ?
N3A Ru1A C20A 142.9(3) . . ?
O2A Ru1A C17A 108.1(2) . . ?
O1A Ru1A C17A 171.7(2) . . ?
C18A Ru1A C17A 38.0(3) . . ?
N3A Ru1A C17A 97.5(2) . . ?
C20A Ru1A C17A 81.2(3) . . ?
O2A Ru1A C21A 168.7(2) . . ?
O1A Ru1A C21A 103.7(2) . . ?
C18A Ru1A C21A 81.1(3) . . ?
N3A Ru1A C21A 107.1(2) . . ?
C20A Ru1A C21A 37.9(3) . . ?
C17A Ru1A C21A 68.3(3) . . ?
O2A Ru1A C19A 99.8(3) . . ?
O1A Ru1A C19A 106.1(2) . . ?
C18A Ru1A C19A 38.8(3) . . ?
N3A Ru1A C19A 167.1(2) . . ?
C20A Ru1A C19A 38.1(3) . . ?
C17A Ru1A C19A 69.6(3) . . ?
C21A Ru1A C19A 68.9(3) . . ?
O2A Ru1A C16A 143.2(2) . . ?
O1A Ru1A C16A 135.8(2) . . ?
C18A Ru1A C16A 68.7(3) . . ?
N3A Ru1A C16A 87.6(2) . . ?
C20A Ru1A C16A 68.6(3) . . ?
C17A Ru1A C16A 38.0(3) . . ?
C21A Ru1A C16A 37.8(2) . . ?
C19A Ru1A C16A 82.1(3) . . ?
O2A Ru1A Li1A 110.6(2) . . ?
O1A Ru1A Li1A 35.1(2) . . ?
C18A Ru1A Li1A 151.0(3) . . ?
N3A Ru1A Li1A 75.0(2) . . ?
C20A Ru1A Li1A 82.1(3) . . ?
C17A Ru1A Li1A 139.4(3) . . ?
C21A Ru1A Li1A 75.9(3) . . ?
C19A Ru1A Li1A 114.6(3) . . ?
C16A Ru1A Li1A 101.5(3) . . ?
O4A Ru2A O3A 78.92(15) . . ?
O4A Ru2A N1A 83.67(17) . . ?
O3A Ru2A N1A 85.66(17) . . ?
O4A Ru2A C30A 143.8(2) . . ?
O3A Ru2A C30A 91.66(19) . . ?
N1A Ru2A C30A 130.9(2) . . ?
O4A Ru2A C27A 100.9(2) . . ?
O3A Ru2A C27A 166.4(2) . . ?
N1A Ru2A C27A 107.9(2) . . ?
C30A Ru2A C27A 80.4(2) . . ?
O4A Ru2A C28A 90.5(2) . . ?
O3A Ru2A C28A 127.9(2) . . ?
N1A Ru2A C28A 144.2(2) . . ?
C30A Ru2A C28A 67.8(2) . . ?
C27A Ru2A C28A 38.7(2) . . ?
O4A Ru2A C26A 132.4(2) . . ?
O3A Ru2A C26A 147.4(2) . . ?
N1A Ru2A C26A 89.1(2) . . ?
C30A Ru2A C26A 68.0(3) . . ?
C27A Ru2A C26A 37.9(2) . . ?
C28A Ru2A C26A 69.1(2) . . ?
O4A Ru2A C31A 168.5(2) . . ?
O3A Ru2A C31A 112.3(2) . . ?
N1A Ru2A C31A 99.1(2) . . ?
C30A Ru2A C31A 37.9(2) . . ?
C27A Ru2A C31A 67.6(2) . . ?
C28A Ru2A C31A 80.7(2) . . ?
C26A Ru2A C31A 37.1(3) . . ?
O4A Ru2A C29A 107.9(2) . . ?
O3A Ru2A C29A 98.2(2) . . ?
N1A Ru2A C29A 168.3(2) . . ?
C30A Ru2A C29A 38.4(2) . . ?
C27A Ru2A C29A 68.8(2) . . ?
C28A Ru2A C29A 37.2(2) . . ?
C26A Ru2A C29A 81.7(2) . . ?
C31A Ru2A C29A 69.1(2) . . ?
O4A Ru2A Li1A 110.6(2) . . ?
O3A Ru2A Li1A 35.68(19) . . ?
N1A Ru2A Li1A 73.9(2) . . ?
C30A Ru2A Li1A 75.8(2) . . ?
C27A Ru2A Li1A 148.3(2) . . ?
C28A Ru2A Li1A 139.9(2) . . ?
C26A Ru2A Li1A 112.2(2) . . ?
C31A Ru2A Li1A 80.8(2) . . ?
C29A Ru2A Li1A 102.8(2) . . ?
O6A Ru3A O5A 79.86(15) . . ?
O6A Ru3A N2A 84.04(17) . . ?
O5A Ru3A N2A 84.99(16) . . ?
O6A Ru3A C40A 141.9(2) . . ?
O5A Ru3A C40A 90.31(19) . . ?
N2A Ru3A C40A 132.1(2) . . ?
O6A Ru3A C38A 90.7(2) . . ?
O5A Ru3A C38A 131.0(2) . . ?
N2A Ru3A C38A 142.1(2) . . ?
C40A Ru3A C38A 68.3(2) . . ?
O6A Ru3A C37A 102.3(2) . . ?
O5A Ru3A C37A 168.5(2) . . ?
N2A Ru3A C37A 106.4(2) . . ?
C40A Ru3A C37A 81.1(2) . . ?
C38A Ru3A C37A 38.4(2) . . ?
O6A Ru3A C41A 170.3(2) . . ?
O5A Ru3A C41A 109.3(2) . . ?
N2A Ru3A C41A 99.7(2) . . ?
C40A Ru3A C41A 38.1(2) . . ?
C38A Ru3A C41A 80.8(2) . . ?
C37A Ru3A C41A 68.1(2) . . ?
O6A Ru3A C39A 106.7(2) . . ?
O5A Ru3A C39A 99.2(2) . . ?
N2A Ru3A C39A 169.0(2) . . ?
C40A Ru3A C39A 38.4(2) . . ?
C38A Ru3A C39A 37.9(2) . . ?
C37A Ru3A C39A 69.3(2) . . ?
C41A Ru3A C39A 69.3(2) . . ?
O6A Ru3A C36A 134.6(2) . . ?
O5A Ru3A C36A 144.0(2) . . ?
N2A Ru3A C36A 88.3(2) . . ?
C40A Ru3A C36A 68.5(2) . . ?
C38A Ru3A C36A 69.1(2) . . ?
C37A Ru3A C36A 38.2(2) . . ?
C41A Ru3A C36A 37.4(2) . . ?
C39A Ru3A C36A 82.3(2) . . ?
O6A Ru3A Li1A 111.8(2) . . ?
O5A Ru3A Li1A 35.17(19) . . ?
N2A Ru3A Li1A 74.8(2) . . ?
C40A Ru3A Li1A 74.4(2) . . ?
C38A Ru3A Li1A 140.4(2) . . ?
C37A Ru3A Li1A 145.7(2) . . ?
C41A Ru3A Li1A 77.9(2) . . ?
C39A Ru3A Li1A 102.8(2) . . ?
C36A Ru3A Li1A 109.1(2) . . ?
C1A O1A Li1A 130.3(4) . . ?
C1A O1A Ru1A 112.2(3) . . ?
Li1A O1A Ru1A 105.7(3) . . ?
C2A O2A Ru1A 113.2(4) . . ?
C6A O3A Li1A 127.7(4) . . ?
C6A O3A Ru2A 111.5(3) . . ?
Li1A O3A Ru2A 105.5(3) . . ?
C7A O4A Ru2A 113.3(3) . . ?
C11A O5A Li1A 130.7(4) . . ?
C11A O5A Ru3A 111.8(3) . . ?
Li1A O5A Ru3A 106.3(3) . . ?
C12A O6A Ru3A 112.5(3) . . ?
C1A N1A C5A 119.5(5) . . ?
C1A N1A Ru2A 123.9(4) . . ?
C5A N1A Ru2A 116.2(4) . . ?
C6A N2A C10A 118.5(5) . . ?
C6A N2A Ru3A 123.2(4) . . ?
C10A N2A Ru3A 117.7(4) . . ?
C11A N3A C15A 118.3(5) . . ?
C11A N3A Ru1A 124.9(4) . . ?
C15A N3A Ru1A 116.1(4) . . ?
O1A C1A N1A 121.3(5) . . ?
O1A C1A C2A 117.6(5) . . ?
N1A C1A C2A 121.1(6) . . ?
O2A C2A C3A 124.7(6) . . ?
O2A C2A C1A 117.2(6) . . ?
C3A C2A C1A 118.0(6) . . ?
C4A C3A C2A 119.8(6) . . ?
C3A C4A C5A 120.1(6) . . ?
N1A C5A C4A 121.4(6) . . ?
O3A C6A N2A 120.4(5) . . ?
O3A C6A C7A 117.4(5) . . ?
N2A C6A C7A 122.1(5) . . ?
O4A C7A C8A 124.7(5) . . ?
O4A C7A C6A 117.4(5) . . ?
C8A C7A C6A 118.0(5) . . ?
C7A C8A C9A 119.8(6) . . ?
C10A C9A C8A 119.3(6) . . ?
C9A C10A N2A 122.3(5) . . ?
O5A C11A N3A 119.9(5) . . ?
O5A C11A C12A 117.3(5) . . ?
N3A C11A C12A 122.8(5) . . ?
O6A C12A C13A 124.4(5) . . ?
O6A C12A C11A 117.8(5) . . ?
C13A C12A C11A 117.7(5) . . ?
C12A C13A C14A 118.7(6) . . ?
C15A C14A C13A 120.9(5) . . ?
C14A C15A N3A 121.5(6) . . ?
C21A C16A C17A 118.6(7) . . ?
C21A C16A C22A 121.1(7) . . ?
C17A C16A C22A 120.2(6) . . ?
C21A C16A Ru1A 70.5(4) . . ?
C17A C16A Ru1A 69.7(4) . . ?
C22A C16A Ru1A 127.7(4) . . ?
C18A C17A C16A 120.5(7) . . ?
C18A C17A Ru1A 70.0(4) . . ?
C16A C17A Ru1A 72.3(4) . . ?
C17A C18A C19A 122.0(8) . . ?
C17A C18A Ru1A 72.0(4) . . ?
C19A C18A Ru1A 72.6(4) . . ?
C20A C19A C18A 116.2(7) . . ?
C20A C19A C23A 123.6(9) . . ?
C18A C19A C23A 120.1(10) . . ?
C20A C19A Ru1A 69.7(4) . . ?
C18A C19A Ru1A 68.5(4) . . ?
C23A C19A Ru1A 128.9(6) . . ?
C21A C20A C19A 122.1(7) . . ?
C21A C20A Ru1A 72.0(4) . . ?
C19A C20A Ru1A 72.2(4) . . ?
C20A C21A C16A 120.5(7) . . ?
C20A C21A Ru1A 70.2(4) . . ?
C16A C21A Ru1A 71.7(4) . . ?
C25A C23A C24A 121.1(11) . . ?
C25A C23A C19A 126.7(11) . . ?
C24A C23A C19A 109.2(10) . . ?
C31A C26A C27A 119.1(6) . . ?
C31A C26A C32A 120.0(6) . . ?
C27A C26A C32A 120.9(7) . . ?
C31A C26A Ru2A 71.6(4) . . ?
C27A C26A Ru2A 69.7(3) . . ?
C32A C26A Ru2A 128.1(5) . . ?
C26A C27A C28A 120.7(6) . . ?
C26A C27A Ru2A 72.4(4) . . ?
C28A C27A Ru2A 70.9(3) . . ?
C29A C28A C27A 121.2(6) . . ?
C29A C28A Ru2A 72.9(3) . . ?
C27A C28A Ru2A 70.4(3) . . ?
C28A C29A C30A 116.8(6) . . ?
C28A C29A C33A 123.6(6) . . ?
C30A C29A C33A 119.5(6) . . ?
C28A C29A Ru2A 69.9(3) . . ?
C30A C29A Ru2A 69.0(3) . . ?
C33A C29A Ru2A 129.8(4) . . ?
C31A C30A C29A 122.5(6) . . ?
C31A C30A Ru2A 72.7(4) . . ?
C29A C30A Ru2A 72.7(3) . . ?
C26A C31A C30A 119.6(6) . . ?
C26A C31A Ru2A 71.3(4) . . ?
C30A C31A Ru2A 69.4(3) . . ?
C29A C33A C34A 110.2(5) . . ?
C29A C33A C35A 113.1(5) . . ?
C34A C33A C35A 110.5(5) . . ?
C41A C36A C37A 118.8(6) . . ?
C41A C36A C42A 121.6(6) . . ?
C37A C36A C42A 119.2(6) . . ?
C41A C36A Ru3A 70.6(3) . . ?
C37A C36A Ru3A 70.3(3) . . ?
C42A C36A Ru3A 125.0(4) . . ?
C38A C37A C36A 119.7(6) . . ?
C38A C37A Ru3A 70.3(3) . . ?
C36A C37A Ru3A 71.5(3) . . ?
C39A C38A C37A 122.0(6) . . ?
C39A C38A Ru3A 72.2(4) . . ?
C37A C38A Ru3A 71.4(4) . . ?
C38A C39A C40A 116.9(6) . . ?
C38A C39A C43A 123.0(6) . . ?
C40A C39A C43A 120.0(6) . . ?
C38A C39A Ru3A 69.9(4) . . ?
C40A C39A Ru3A 69.6(3) . . ?
C43A C39A Ru3A 128.6(4) . . ?
C41A C40A C39A 121.6(6) . . ?
C41A C40A Ru3A 71.6(3) . . ?
C39A C40A Ru3A 72.0(3) . . ?
C36A C41A C40A 121.0(6) . . ?
C36A C41A Ru3A 71.9(3) . . ?
C40A C41A Ru3A 70.3(3) . . ?
C39A C43A C44A 109.8(6) . . ?
C39A C43A C45A 112.4(5) . . ?
C44A C43A C45A 111.2(6) . . ?
F1A Li1A O1A 118.1(5) . . ?
F1A Li1A O5A 115.9(5) . . ?
O1A Li1A O5A 100.8(5) . . ?
F1A Li1A O3A 118.4(5) . . ?
O1A Li1A O3A 100.5(5) . . ?
O5A Li1A O3A 100.0(5) . . ?
F1A Li1A Ru1A 104.5(4) . . ?
O1A Li1A Ru1A 39.2(2) . . ?
O5A Li1A Ru1A 74.9(3) . . ?
O3A Li1A Ru1A 133.4(4) . . ?
F1A Li1A Ru3A 105.0(4) . . ?
O1A Li1A Ru3A 132.5(4) . . ?
O5A Li1A Ru3A 38.6(2) . . ?
O3A Li1A Ru3A 73.5(3) . . ?
Ru1A Li1A Ru3A 113.5(3) . . ?
F1A Li1A Ru2A 106.9(4) . . ?
O1A Li1A Ru2A 74.6(3) . . ?
O5A Li1A Ru2A 132.7(4) . . ?
O3A Li1A Ru2A 38.8(2) . . ?
Ru1A Li1A Ru2A 113.8(3) . . ?
Ru3A Li1A Ru2A 112.2(3) . . ?
O2B Ru1B O1B 79.54(15) . . ?
O2B Ru1B N3B 83.41(17) . . ?
O1B Ru1B N3B 85.81(17) . . ?
O2B Ru1B C17B 99.2(2) . . ?
O1B Ru1B C17B 166.6(2) . . ?
N3B Ru1B C17B 107.4(2) . . ?
O2B Ru1B C20B 146.5(2) . . ?
O1B Ru1B C20B 92.3(2) . . ?
N3B Ru1B C20B 128.7(2) . . ?
C17B Ru1B C20B 81.4(2) . . ?
O2B Ru1B C18B 91.37(19) . . ?
O1B Ru1B C18B 127.7(2) . . ?
N3B Ru1B C18B 144.7(2) . . ?
C17B Ru1B C18B 38.9(2) . . ?
C20B Ru1B C18B 68.0(2) . . ?
O2B Ru1B C21B 167.1(2) . . ?
O1B Ru1B C21B 113.3(2) . . ?
N3B Ru1B C21B 97.2(2) . . ?
C17B Ru1B C21B 68.3(3) . . ?
C20B Ru1B C21B 38.0(3) . . ?
C18B Ru1B C21B 80.7(2) . . ?
O2B Ru1B C16B 129.3(2) . . ?
O1B Ru1B C16B 149.3(2) . . ?
N3B Ru1B C16B 87.6(2) . . ?
C17B Ru1B C16B 37.6(2) . . ?
C20B Ru1B C16B 69.1(3) . . ?
C18B Ru1B C16B 69.0(2) . . ?
C21B Ru1B C16B 38.1(3) . . ?
O2B Ru1B C19B 110.03(19) . . ?
O1B Ru1B C19B 98.34(19) . . ?
N3B Ru1B C19B 166.4(2) . . ?
C17B Ru1B C19B 69.3(2) . . ?
C20B Ru1B C19B 38.6(2) . . ?
C18B Ru1B C19B 37.2(2) . . ?
C21B Ru1B C19B 69.3(2) . . ?
C16B Ru1B C19B 82.3(2) . . ?
O2B Ru1B Li1B 112.1(2) . . ?
O1B Ru1B Li1B 36.2(2) . . ?
N3B Ru1B Li1B 75.1(2) . . ?
C17B Ru1B Li1B 148.5(3) . . ?
C20B Ru1B Li1B 73.8(2) . . ?
C18B Ru1B Li1B 137.8(2) . . ?
C21B Ru1B Li1B 80.3(3) . . ?
C16B Ru1B Li1B 113.3(3) . . ?
C19B Ru1B Li1B 100.6(2) . . ?
O4B Ru2B O3B 79.51(15) . . ?
O4B Ru2B N1B 83.99(17) . . ?
O3B Ru2B N1B 85.38(17) . . ?
O4B Ru2B C28B 89.4(2) . . ?
O3B Ru2B C28B 141.5(2) . . ?
N1B Ru2B C28B 130.3(2) . . ?
O4B Ru2B C30B 131.1(3) . . ?
O3B Ru2B C30B 92.2(2) . . ?
N1B Ru2B C30B 143.8(3) . . ?
C28B Ru2B C30B 67.8(3) . . ?
O4B Ru2B C27B 107.9(2) . . ?
O3B Ru2B C27B 172.0(2) . . ?
N1B Ru2B C27B 98.1(2) . . ?
C28B Ru2B C27B 38.3(3) . . ?
C30B Ru2B C27B 80.8(3) . . ?
O4B Ru2B C31B 167.7(2) . . ?
O3B Ru2B C31B 104.5(2) . . ?
N1B Ru2B C31B 107.8(2) . . ?
C28B Ru2B C31B 80.3(2) . . ?
C30B Ru2B C31B 38.2(3) . . ?
C27B Ru2B C31B 67.7(3) . . ?
O4B Ru2B C26B 143.1(2) . . ?
O3B Ru2B C26B 135.9(2) . . ?
N1B Ru2B C26B 88.5(2) . . ?
C28B Ru2B C26B 68.4(2) . . ?
C30B Ru2B C26B 68.4(3) . . ?
C27B Ru2B C26B 37.7(3) . . ?
C31B Ru2B C26B 37.4(3) . . ?
O4B Ru2B C29B 99.1(2) . . ?
O3B Ru2B C29B 107.5(2) . . ?
N1B Ru2B C29B 167.1(2) . . ?
C28B Ru2B C29B 37.8(3) . . ?
C30B Ru2B C29B 37.7(3) . . ?
C27B Ru2B C29B 68.9(3) . . ?
C31B Ru2B C29B 68.6(3) . . ?
C26B Ru2B C29B 81.4(3) . . ?
O4B Ru2B Li1B 111.0(2) . . ?
O3B Ru2B Li1B 35.0(2) . . ?
N1B Ru2B Li1B 74.5(2) . . ?
C28B Ru2B Li1B 150.7(3) . . ?
C30B Ru2B Li1B 82.9(3) . . ?
C27B Ru2B Li1B 139.2(3) . . ?
C31B Ru2B Li1B 76.5(3) . . ?
C26B Ru2B Li1B 101.6(3) . . ?
C29B Ru2B Li1B 115.4(3) . . ?
O6B Ru3B O5B 79.64(15) . . ?
O6B Ru3B N2B 84.19(17) . . ?
O5B Ru3B N2B 85.58(17) . . ?
O6B Ru3B C40B 139.3(2) . . ?
O5B Ru3B C40B 91.0(2) . . ?
N2B Ru3B C40B 134.9(2) . . ?
O6B Ru3B C38B 89.4(2) . . ?
O5B Ru3B C38B 133.4(2) . . ?
N2B Ru3B C38B 138.6(2) . . ?
C40B Ru3B C38B 68.6(2) . . ?
O6B Ru3B C37B 103.0(2) . . ?
O5B Ru3B C37B 170.1(2) . . ?
N2B Ru3B C37B 104.1(2) . . ?
C40B Ru3B C37B 80.8(2) . . ?
C38B Ru3B C37B 38.0(2) . . ?
O6B Ru3B C41B 169.9(2) . . ?
O5B Ru3B C41B 108.6(2) . . ?
N2B Ru3B C41B 102.0(2) . . ?
C40B Ru3B C41B 37.6(3) . . ?
C38B Ru3B C41B 80.7(3) . . ?
C37B Ru3B C41B 67.9(3) . . ?
O6B Ru3B C39B 104.4(2) . . ?
O5B Ru3B C39B 101.1(2) . . ?
N2B Ru3B C39B 169.8(2) . . ?
C40B Ru3B C39B 38.4(2) . . ?
C38B Ru3B C39B 38.2(2) . . ?
C37B Ru3B C39B 69.0(2) . . ?
C41B Ru3B C39B 68.8(3) . . ?
O6B Ru3B C36B 135.8(2) . . ?
O5B Ru3B C36B 143.2(2) . . ?
N2B Ru3B C36B 88.3(2) . . ?
C40B Ru3B C36B 68.4(3) . . ?
C38B Ru3B C36B 68.4(3) . . ?
C37B Ru3B C36B 37.6(3) . . ?
C41B Ru3B C36B 37.8(3) . . ?
C39B Ru3B C36B 81.7(3) . . ?
O6B Ru3B Li1B 111.4(2) . . ?
O5B Ru3B Li1B 35.5(2) . . ?
N2B Ru3B Li1B 74.3(2) . . ?
C40B Ru3B Li1B 77.2(3) . . ?
C38B Ru3B Li1B 144.4(3) . . ?
C37B Ru3B Li1B 145.0(3) . . ?
C41B Ru3B Li1B 78.2(3) . . ?
C39B Ru3B Li1B 106.8(2) . . ?
C36B Ru3B Li1B 108.2(3) . . ?
C1B O1B Li1B 128.5(5) . . ?
C1B O1B Ru1B 110.9(3) . . ?
Li1B O1B Ru1B 104.3(4) . . ?
C2B O2B Ru1B 112.0(3) . . ?
C6B O3B Li1B 130.0(5) . . ?
C6B O3B Ru2B 111.5(3) . . ?
Li1B O3B Ru2B 106.3(3) . . ?
C7B O4B Ru2B 113.0(3) . . ?
C11B O5B Li1B 129.1(5) . . ?
C11B O5B Ru3B 112.7(3) . . ?
Li1B O5B Ru3B 106.4(4) . . ?
C12B O6B Ru3B 112.5(4) . . ?
C1B N1B C5B 118.4(5) . . ?
C1B N1B Ru2B 123.5(4) . . ?
C5B N1B Ru2B 117.8(4) . . ?
C6B N2B C10B 119.1(5) . . ?
C6B N2B Ru3B 126.1(4) . . ?
C10B N2B Ru3B 114.7(4) . . ?
C11B N3B C15B 117.8(5) . . ?
C11B N3B Ru1B 123.8(4) . . ?
C15B N3B Ru1B 117.6(4) . . ?
O1B C1B N1B 120.6(5) . . ?
O1B C1B C2B 118.1(5) . . ?
N1B C1B C2B 121.3(5) . . ?
O2B C2B C3B 123.5(6) . . ?
O2B C2B C1B 117.1(5) . . ?
C3B C2B C1B 119.4(6) . . ?
C2B C3B C4B 118.9(6) . . ?
C5B C4B C3B 120.1(6) . . ?
C4B C5B N1B 121.8(6) . . ?
N2B C6B O3B 120.1(5) . . ?
N2B C6B C7B 122.2(5) . . ?
O3B C6B C7B 117.6(5) . . ?
O4B C7B C8B 124.3(5) . . ?
O4B C7B C6B 117.7(5) . . ?
C8B C7B C6B 118.0(5) . . ?
C7B C8B C9B 119.4(6) . . ?
C10B C9B C8B 120.9(6) . . ?
C9B C10B N2B 120.4(6) . . ?
N3B C11B O5B 120.3(5) . . ?
N3B C11B C12B 123.4(5) . . ?
O5B C11B C12B 116.2(5) . . ?
O6B C12B C13B 123.7(6) . . ?
O6B C12B C11B 118.3(5) . . ?
C13B C12B C11B 117.9(6) . . ?
C12B C13B C14B 117.9(6) . . ?
C15B C14B C13B 120.5(6) . . ?
C14B C15B N3B 122.3(6) . . ?
C17B C16B C21B 118.7(6) . . ?
C17B C16B C22B 120.5(7) . . ?
C21B C16B C22B 120.7(6) . . ?
C17B C16B Ru1B 70.1(3) . . ?
C21B C16B Ru1B 70.5(4) . . ?
C22B C16B Ru1B 127.2(5) . . ?
C16B C17B C18B 120.2(6) . . ?
C16B C17B Ru1B 72.2(4) . . ?
C18B C17B Ru1B 70.8(3) . . ?
C19B C18B C17B 122.0(6) . . ?
C19B C18B Ru1B 72.6(3) . . ?
C17B C18B Ru1B 70.3(3) . . ?
C18B C19B C20B 117.3(6) . . ?
C18B C19B C23B 123.5(6) . . ?
C20B C19B C23B 119.1(6) . . ?
C18B C19B Ru1B 70.2(3) . . ?
C20B C19B Ru1B 69.4(3) . . ?
C23B C19B Ru1B 129.6(4) . . ?
C21B C20B C19B 121.1(6) . . ?
C21B C20B Ru1B 71.4(4) . . ?
C19B C20B Ru1B 72.0(3) . . ?
C20B C21B C16B 120.7(6) . . ?
C20B C21B Ru1B 70.6(3) . . ?
C16B C21B Ru1B 71.4(4) . . ?
C19B C23B C25B 112.6(6) . . ?
C19B C23B C24B 110.3(6) . . ?
C25B C23B C24B 111.8(6) . . ?
C31B C26B C27B 119.0(6) . . ?
C31B C26B C32B 120.0(7) . . ?
C27B C26B C32B 120.9(8) . . ?
C31B C26B Ru2B 70.8(4) . . ?
C27B C26B Ru2B 70.2(4) . . ?
C32B C26B Ru2B 128.5(5) . . ?
C26B C27B C28B 119.4(6) . . ?
C26B C27B Ru2B 72.1(4) . . ?
C28B C27B Ru2B 69.5(4) . . ?
C29B C28B C27B 123.2(6) . . ?
C29B C28B Ru2B 74.0(4) . . ?
C27B C28B Ru2B 72.3(4) . . ?
C28B C29B C30B 116.3(6) . . ?
C28B C29B C33B 119.9(7) . . ?
C30B C29B C33B 123.5(7) . . ?
C28B C29B Ru2B 68.2(4) . . ?
C30B C29B Ru2B 69.4(4) . . ?
C33B C29B Ru2B 127.1(5) . . ?
C29B C30B C31B 121.6(6) . . ?
C29B C30B Ru2B 72.9(4) . . ?
C31B C30B Ru2B 71.7(4) . . ?
C26B C31B C30B 120.5(6) . . ?
C26B C31B Ru2B 71.8(4) . . ?
C30B C31B Ru2B 70.2(4) . . ?
C35B C33B C29B 114.7(8) . . ?
C35B C33B C34B 113.2(8) . . ?
C29B C33B C34B 108.6(7) . . ?
C37B C36B C41B 118.4(7) . . ?
C37B C36B C42B 120.4(7) . . ?
C41B C36B C42B 121.0(7) . . ?
C37B C36B Ru3B 70.1(4) . . ?
C41B C36B Ru3B 70.2(4) . . ?
C42B C36B Ru3B 127.7(5) . . ?
C38B C37B C36B 120.6(6) . . ?
C38B C37B Ru3B 70.0(3) . . ?
C36B C37B Ru3B 72.3(4) . . ?
C37B C38B C39B 121.7(6) . . ?
C37B C38B Ru3B 71.9(4) . . ?
C39B C38B Ru3B 72.2(3) . . ?
C38B C39B C40B 116.8(6) . . ?
C38B C39B C43B 122.1(6) . . ?
C40B C39B C43B 121.1(6) . . ?
C38B C39B Ru3B 69.6(4) . . ?
C40B C39B Ru3B 69.5(4) . . ?
C43B C39B Ru3B 129.6(5) . . ?
C41B C40B C39B 121.9(6) . . ?
C41B C40B Ru3B 72.5(4) . . ?
C39B C40B Ru3B 72.1(4) . . ?
C40B C41B C36B 120.6(7) . . ?
C40B C41B Ru3B 70.0(4) . . ?
C36B C41B Ru3B 72.0(4) . . ?
C45B C43B C39B 113.8(6) . . ?
C45B C43B C44B 111.6(7) . . ?
C39B C43B C44B 107.9(6) . . ?
F1B Li1B O3B 116.9(6) . . ?
F1B Li1B O1B 121.3(5) . . ?
O3B Li1B O1B 100.0(5) . . ?
F1B Li1B O5B 115.5(5) . . ?
O3B Li1B O5B 99.2(5) . . ?
O1B Li1B O5B 100.3(5) . . ?
F1B Li1B Ru1B 108.0(4) . . ?
O3B Li1B Ru1B 132.4(5) . . ?
O1B Li1B Ru1B 39.5(2) . . ?
O5B Li1B Ru1B 73.8(3) . . ?
F1B Li1B Ru2B 108.6(4) . . ?
O3B Li1B Ru2B 38.7(2) . . ?
O1B Li1B Ru2B 73.1(3) . . ?
O5B Li1B Ru2B 130.7(4) . . ?
Ru1B Li1B Ru2B 112.6(3) . . ?
F1B Li1B Ru3B 101.4(4) . . ?
O3B Li1B Ru3B 74.8(3) . . ?
O1B Li1B Ru3B 132.7(5) . . ?
O5B Li1B Ru3B 38.1(2) . . ?
Ru1B Li1B Ru3B 111.9(3) . . ?
Ru2B Li1B Ru3B 113.5(3) . . ?
C101 C100 C105 119.4(8) . . ?
C100 C101 C102 122.0(8) . . ?
C101 C102 C103 119.1(8) . . ?
C102 C103 C104 119.4(8) . . ?
C105 C104 C103 120.1(8) . . ?
C104 C105 C100 119.9(8) . . ?
C107 C106 C111 122.6(13) . . ?
C106 C107 C108 120.8(12) . . ?
C109 C108 C107 119.1(11) . . ?
C110 C109 C108 120.4(12) . . ?
C109 C110 C111 119.9(13) . . ?
C106 C111 C110 117.2(11) . . ?
C113 C112 C117 121.8(15) . . ?
C114 C113 C112 121.4(14) . . ?
C113 C114 C115 119.8(12) . . ?
C114 C115 C116 119.5(14) . . ?
C117 C116 C115 117.1(14) . . ?
C116 C117 C112 119.9(14) . . ?
C120 C118 C119 118.3(9) . . ?
C118 C119 C120 118.7(10) . 2_565 ?
C118 C120 C119 122.9(10) . 2_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A O2A 2.061(5) . ?
Ru1A O1A 2.096(4) . ?
Ru1A C18A 2.137(6) . ?
Ru1A N3A 2.138(5) . ?
Ru1A C20A 2.159(7) . ?
Ru1A C17A 2.163(6) . ?
Ru1A C21A 2.182(7) . ?
Ru1A C19A 2.191(7) . ?
Ru1A C16A 2.198(6) . ?
Ru1A Li1A 3.193(9) . ?
Ru2A O4A 2.061(4) . ?
Ru2A O3A 2.106(4) . ?
Ru2A N1A 2.158(5) . ?
Ru2A C30A 2.160(6) . ?
Ru2A C27A 2.164(6) . ?
Ru2A C28A 2.171(6) . ?
Ru2A C26A 2.199(6) . ?
Ru2A C31A 2.203(6) . ?
Ru2A C29A 2.209(6) . ?
Ru2A Li1A 3.240(10) . ?
Ru3A O6A 2.060(4) . ?
Ru3A O5A 2.085(4) . ?
Ru3A N2A 2.146(5) . ?
Ru3A C40A 2.159(6) . ?
Ru3A C38A 2.162(6) . ?
Ru3A C37A 2.176(6) . ?
Ru3A C41A 2.177(6) . ?
Ru3A C39A 2.191(6) . ?
Ru3A C36A 2.193(6) . ?
Ru3A Li1A 3.211(10) . ?
F1A Li1A 1.811(10) . ?
O1A C1A 1.307(7) . ?
O1A Li1A 1.907(10) . ?
O2A C2A 1.319(8) . ?
O3A C6A 1.323(7) . ?
O3A Li1A 1.962(10) . ?
O4A C7A 1.319(7) . ?
O5A C11A 1.321(6) . ?
O5A Li1A 1.926(10) . ?
O6A C12A 1.321(7) . ?
N1A C1A 1.340(7) . ?
N1A C5A 1.361(8) . ?
N2A C6A 1.335(7) . ?
N2A C10A 1.378(7) . ?
N3A C11A 1.328(7) . ?
N3A C15A 1.389(7) . ?
C1A C2A 1.446(8) . ?
C2A C3A 1.379(9) . ?
C3A C4A 1.378(9) . ?
C4A C5A 1.388(9) . ?
C6A C7A 1.433(8) . ?
C7A C8A 1.357(8) . ?
C8A C9A 1.419(9) . ?
C9A C10A 1.347(8) . ?
C11A C12A 1.438(8) . ?
C12A C13A 1.384(8) . ?
C13A C14A 1.402(9) . ?
C14A C15A 1.357(9) . ?
C16A C21A 1.418(9) . ?
C16A C17A 1.419(10) . ?
C16A C22A 1.509(10) . ?
C17A C18A 1.400(10) . ?
C18A C19A 1.440(11) . ?
C19A C20A 1.420(12) . ?
C19A C23A 1.524(13) . ?
C20A C21A 1.408(11) . ?
C23A C25A 1.478(10) . ?
C23A C24A 1.479(14) . ?
C26A C31A 1.401(10) . ?
C26A C27A 1.418(9) . ?
C26A C32A 1.510(9) . ?
C27A C28A 1.436(9) . ?
C28A C29A 1.398(9) . ?
C29A C30A 1.437(8) . ?
C29A C33A 1.502(9) . ?
C30A C31A 1.418(9) . ?
C33A C34A 1.528(9) . ?
C33A C35A 1.531(9) . ?
C36A C41A 1.403(9) . ?
C36A C37A 1.429(9) . ?
C36A C42A 1.506(9) . ?
C37A C38A 1.425(9) . ?
C38A C39A 1.414(9) . ?
C39A C40A 1.430(9) . ?
C39A C43A 1.512(9) . ?
C40A C41A 1.413(9) . ?
C43A C44A 1.531(9) . ?
C43A C45A 1.536(9) . ?
Ru1B O2B 2.055(4) . ?
Ru1B O1B 2.105(4) . ?
Ru1B N3B 2.147(5) . ?
Ru1B C17B 2.163(6) . ?
Ru1B C20B 2.167(6) . ?
Ru1B C18B 2.169(6) . ?
Ru1B C21B 2.178(6) . ?
Ru1B C16B 2.190(6) . ?
Ru1B C19B 2.201(6) . ?
Ru1B Li1B 3.206(11) . ?
Ru2B O4B 2.060(4) . ?
Ru2B O3B 2.104(4) . ?
Ru2B N1B 2.134(5) . ?
Ru2B C28B 2.136(6) . ?
Ru2B C30B 2.165(6) . ?
Ru2B C27B 2.172(6) . ?
Ru2B C31B 2.185(6) . ?
Ru2B C26B 2.198(6) . ?
Ru2B C29B 2.211(7) . ?
Ru2B Li1B 3.228(10) . ?
Ru3B O6B 2.062(4) . ?
Ru3B O5B 2.083(4) . ?
Ru3B N2B 2.145(5) . ?
Ru3B C40B 2.153(6) . ?
Ru3B C38B 2.155(6) . ?
Ru3B C37B 2.180(6) . ?
Ru3B C41B 2.186(7) . ?
Ru3B C39B 2.189(6) . ?
Ru3B C36B 2.209(7) . ?
Ru3B Li1B 3.239(10) . ?
F1B Li1B 1.769(11) . ?
O1B C1B 1.306(7) . ?
O1B Li1B 1.952(11) . ?
O2B C2B 1.332(7) . ?
O3B C6B 1.330(6) . ?
O3B Li1B 1.929(11) . ?
O4B C7B 1.331(7) . ?
O5B C11B 1.336(7) . ?
O5B Li1B 1.959(11) . ?
O6B C12B 1.331(7) . ?
N1B C1B 1.338(7) . ?
N1B C5B 1.390(8) . ?
N2B C6B 1.323(7) . ?
N2B C10B 1.389(7) . ?
N3B C11B 1.321(8) . ?
N3B C15B 1.377(8) . ?
C1B C2B 1.441(8) . ?
C2B C3B 1.366(8) . ?
C3B C4B 1.400(9) . ?
C4B C5B 1.372(9) . ?
C6B C7B 1.427(8) . ?
C7B C8B 1.366(8) . ?
C8B C9B 1.388(9) . ?
C9B C10B 1.358(9) . ?
C11B C12B 1.432(8) . ?
C12B C13B 1.373(9) . ?
C13B C14B 1.426(9) . ?
C14B C15B 1.347(9) . ?
C16B C17B 1.404(9) . ?
C16B C21B 1.428(10) . ?
C16B C22B 1.508(10) . ?
C17B C18B 1.443(9) . ?
C18B C19B 1.395(9) . ?
C19B C20B 1.444(8) . ?
C19B C23B 1.513(9) . ?
C20B C21B 1.415(10) . ?
C23B C25B 1.526(9) . ?
C23B C24B 1.538(9) . ?
C26B C31B 1.404(10) . ?
C26B C27B 1.411(10) . ?
C26B C32B 1.521(10) . ?
C27B C28B 1.413(10) . ?
C28B C29B 1.409(10) . ?
C29B C30B 1.415(10) . ?
C29B C33B 1.531(10) . ?
C30B C31B 1.422(11) . ?
C33B C35B 1.445(13) . ?
C33B C34B 1.532(11) . ?
C36B C37B 1.413(10) . ?
C36B C41B 1.425(10) . ?
C36B C42B 1.501(10) . ?
C37B C38B 1.413(9) . ?
C38B C39B 1.422(9) . ?
C39B C40B 1.429(9) . ?
C39B C43B 1.535(10) . ?
C40B C41B 1.397(10) . ?
C43B C45B 1.523(11) . ?
C43B C44B 1.544(10) . ?
C100 C101 1.355(11) . ?
C100 C105 1.377(12) . ?
C101 C102 1.364(11) . ?
C102 C103 1.372(13) . ?
C103 C104 1.396(13) . ?
C104 C105 1.364(13) . ?
C106 C107 1.312(17) . ?
C106 C111 1.33(2) . ?
C107 C108 1.352(14) . ?
C108 C109 1.340(15) . ?
C109 C110 1.34(2) . ?
C110 C111 1.40(2) . ?
C112 C113 1.318(17) . ?
C112 C117 1.36(2) . ?
C113 C114 1.314(15) . ?
C114 C115 1.364(17) . ?
C115 C116 1.430(19) . ?
C116 C117 1.35(2) . ?
C118 C120 1.326(14) . ?
C118 C119 1.348(13) . ?
C119 C120 1.375(14) 2_565 ?
C120 C119 1.375(14) 2_565 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
F2A H1A F1A 1.161(16) 1.167(16) 2.319(5) 170(7) .
F1B H1B F2B 1.149(17) 1.166(17) 2.300(6) 167(7) .
