#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318712.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_4318712
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            'C52.5 H60.5 F Li N3 O7 Ru3'
_chemical_formula_weight         1174.69
_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                115.783(6)
_cell_angle_beta                 103.291(5)
_cell_angle_gamma                97.565(6)
_cell_formula_units_Z            4
_cell_length_a                   14.8439(11)
_cell_length_b                   18.8894(13)
_cell_length_c                   20.9897(12)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      24.05825
_cell_measurement_theta_min      2.1441
_cell_volume                     4974.1(7)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_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 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'CCD Detector KM4CCD/SAPPHIRE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29404
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.211
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15404
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.652
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0953P)²+43.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                11482
_reflns_number_total             15404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025749k_s1_4.cif
_cod_data_source_block           1_LiF
_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        4974.1(6)
_cod_original_formula_sum        'C52.50 H60.50 F Li N3 O7 Ru3'
_cod_database_code               4318712
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 0.21588(5) 0.04687(4) 0.09820(4) 0.03224(19) Uani 1 1 d . . .
Ru2A Ru 0.22056(5) 0.03062(4) 0.34567(4) 0.0339(2) Uani 1 1 d . . .
Ru3A Ru 0.54294(5) 0.05380(4) 0.27549(4) 0.0344(2) Uani 1 1 d . . .
F1A F 0.3663(4) 0.2063(3) 0.3221(3) 0.0381(12) Uani 1 1 d . . .
O1A O 0.2113(4) 0.0388(3) 0.1941(3) 0.0310(13) Uani 1 1 d . . .
O2A O 0.1049(4) -0.0568(3) 0.0532(4) 0.0371(15) Uani 1 1 d . . .
O3A O 0.3484(4) 0.0369(3) 0.3201(3) 0.0313(13) Uani 1 1 d . . .
O4A O 0.2572(4) -0.0691(3) 0.3502(4) 0.0391(15) Uani 1 1 d . . .
O5A O 0.4161(4) 0.0494(3) 0.2029(3) 0.0342(14) Uani 1 1 d . . .
O6A O 0.5383(5) -0.0434(3) 0.1767(4) 0.0431(16) Uani 1 1 d . . .
N1A N 0.1530(5) -0.0530(4) 0.2300(4) 0.0356(17) Uani 1 1 d . . .
N2A N 0.4542(5) -0.0385(4) 0.2846(4) 0.0332(17) Uani 1 1 d . . .
N3A N 0.3039(6) -0.0363(4) 0.0867(4) 0.0377(18) Uani 1 1 d . . .
C1A C 0.1558(6) -0.0317(5) 0.1767(5) 0.033(2) Uani 1 1 d . . .
C2A C 0.0987(6) -0.0828(5) 0.1015(6) 0.038(2) Uani 1 1 d . . .
C3A C 0.0348(8) -0.1546(6) 0.0816(7) 0.054(3) Uani 1 1 d . . .
H3A H -0.0063 -0.1886 0.0315 0.065 Uiso 1 1 calc R . .
C4A C 0.0324(8) -0.1758(7) 0.1377(7) 0.066(4) Uani 1 1 d . . .
H4A H -0.0110 -0.2248 0.1257 0.079 Uiso 1 1 calc R . .
C5A C 0.0922(7) -0.1260(6) 0.2099(6) 0.048(3) Uani 1 1 d . . .
H5A H 0.0915 -0.1425 0.2467 0.058 Uiso 1 1 calc R . .
C6A C 0.3796(6) -0.0279(4) 0.3088(5) 0.0281(18) Uani 1 1 d . . .
C7A C 0.3313(6) -0.0860(5) 0.3267(5) 0.036(2) Uani 1 1 d . . .
C8A C 0.3678(6) -0.1508(5) 0.3205(6) 0.040(2) Uani 1 1 d . . .
H8A H 0.3422 -0.1873 0.3357 0.048 Uiso 1 1 calc R . .
C9A C 0.4435(7) -0.1621(5) 0.2913(6) 0.045(2) Uani 1 1 d . . .
H9A H 0.4663 -0.2089 0.2836 0.055 Uiso 1 1 calc R . .
C10A C 0.4858(7) -0.1072(5) 0.2735(6) 0.042(2) Uani 1 1 d . . .
H10A H 0.5370 -0.1165 0.2534 0.050 Uiso 1 1 calc R . .
C11A C 0.3885(7) -0.0180(5) 0.1374(5) 0.034(2) Uani 1 1 d . . .
C12A C 0.4535(7) -0.0689(5) 0.1240(6) 0.038(2) Uani 1 1 d . . .
C13A C 0.4262(8) -0.1385(5) 0.0558(6) 0.045(2) Uani 1 1 d . . .
H13A H 0.4682 -0.1726 0.0441 0.054 Uiso 1 1 calc R . .
C14A C 0.3358(8) -0.1585(5) 0.0038(6) 0.043(2) Uani 1 1 d . . .
H14A H 0.3151 -0.2074 -0.0426 0.052 Uiso 1 1 calc R . .
C15A C 0.2781(7) -0.1076(5) 0.0202(6) 0.042(2) Uani 1 1 d . . .
H15A H 0.2173 -0.1218 -0.0157 0.050 Uiso 1 1 calc R . .
C16A C 0.2961(7) 0.1001(5) 0.0466(6) 0.043(2) Uani 1 1 d . . .
C17A C 0.1953(7) 0.0734(5) 0.0056(6) 0.042(2) Uani 1 1 d . . .
H17A H 0.1738 0.0377 -0.0468 0.051 Uiso 1 1 calc R . .
C18A C 0.1276(7) 0.0997(5) 0.0425(5) 0.039(2) Uani 1 1 d . . .
H18A H 0.0614 0.0812 0.0141 0.047 Uiso 1 1 calc R . .
C19A C 0.1561(7) 0.1529(5) 0.1207(6) 0.039(2) Uani 1 1 d . . .
C20A C 0.2574(7) 0.1782(5) 0.1600(6) 0.042(2) Uani 1 1 d . . .
H20A H 0.2791 0.2129 0.2125 0.050 Uiso 1 1 calc R . .
C21A C 0.3270(7) 0.1538(5) 0.1239(6) 0.047(3) Uani 1 1 d . . .
H21A H 0.3935 0.1736 0.1518 0.056 Uiso 1 1 calc R . .
C22A C 0.3666(8) 0.0680(7) 0.0085(7) 0.061(3) Uani 1 1 d . . .
H22A H 0.4151 0.1135 0.0154 0.091 Uiso 1 1 calc R . .
H22B H 0.3331 0.0320 -0.0450 0.091 Uiso 1 1 calc R . .
H22C H 0.3980 0.0373 0.0301 0.091 Uiso 1 1 calc R . .
C23A C 0.0874(8) 0.1806(5) 0.1636(6) 0.044(2) Uani 1 1 d . . .
H23A H 0.1171 0.1902 0.2154 0.053 Uiso 1 1 calc R . .
C24A C 0.0716(10) 0.2621(7) 0.1691(7) 0.067(3) Uani 1 1 d . . .
H24A H 0.1339 0.3018 0.1889 0.101 Uiso 1 1 calc R . .
H24B H 0.0339 0.2829 0.2026 0.101 Uiso 1 1 calc R . .
H24C H 0.0371 0.2533 0.1194 0.101 Uiso 1 1 calc R . .
C25A C -0.0088(8) 0.1164(7) 0.1292(6) 0.057(3) Uani 1 1 d . . .
H25A H -0.0438 0.1116 0.0812 0.086 Uiso 1 1 calc R . .
H25B H -0.0469 0.1327 0.1631 0.086 Uiso 1 1 calc R . .
H25C H 0.0026 0.0637 0.1213 0.086 Uiso 1 1 calc R . .
C26A C 0.0994(10) 0.0858(9) 0.3406(7) 0.070(4) Uani 1 1 d . . .
C27A C 0.0955(7) 0.0424(7) 0.3823(6) 0.049(3) Uani 1 1 d . . .
H27A H 0.0392 0.0019 0.3692 0.059 Uiso 1 1 calc R . .
C28A C 0.1754(7) 0.0605(6) 0.4419(6) 0.042(2) Uani 1 1 d . . .
H28A H 0.1727 0.0315 0.4690 0.050 Uiso 1 1 calc R . .
C29A C 0.2613(8) 0.1209(6) 0.4640(6) 0.050(3) Uani 1 1 d . . .
C30A C 0.2637(10) 0.1606(6) 0.4197(8) 0.063(4) Uani 1 1 d . . .
H30A H 0.3207 0.1995 0.4312 0.075 Uiso 1 1 calc R . .
C31A C 0.1837(12) 0.1434(8) 0.3597(10) 0.080(5) Uani 1 1 d . . .
H31A H 0.1869 0.1713 0.3317 0.096 Uiso 1 1 calc R . .
C32A C 0.0104(14) 0.0593(15) 0.2738(9) 0.145(10) Uani 1 1 d . . .
H32A H -0.0224 0.1028 0.2840 0.217 Uiso 1 1 calc R . .
H32B H -0.0330 0.0099 0.2652 0.217 Uiso 1 1 calc R . .
H32C H 0.0294 0.0481 0.2294 0.217 Uiso 1 1 calc R . .
C33A C 0.3469(10) 0.1425(8) 0.5304(7) 0.076(4) Uani 1 1 d . . .
H33A H 0.4031 0.1730 0.5256 0.091 Uiso 1 1 calc R . .
C34A C 0.3263(11) 0.2026(10) 0.6000(9) 0.103(6) Uani 1 1 d . . .
H34A H 0.2747 0.1738 0.6088 0.155 Uiso 1 1 calc R . .
H34B H 0.3067 0.2464 0.5920 0.155 Uiso 1 1 calc R . .
H34C H 0.3844 0.2259 0.6435 0.155 Uiso 1 1 calc R . .
C35A C 0.3713(10) 0.0719(9) 0.5329(8) 0.088(4) Uani 1 1 d . . .
H35A H 0.3187 0.0415 0.5395 0.132 Uiso 1 1 calc R . .
H35B H 0.4300 0.0896 0.5748 0.132 Uiso 1 1 calc R . .
H35C H 0.3818 0.0368 0.4860 0.132 Uiso 1 1 calc R . .
C36A C 0.5982(7) 0.1301(6) 0.3981(6) 0.045(2) Uani 1 1 d . . .
C37A C 0.6639(7) 0.0848(6) 0.3723(6) 0.048(3) Uani 1 1 d . . .
H37A H 0.6852 0.0523 0.3937 0.058 Uiso 1 1 calc R . .
C38A C 0.6980(7) 0.0872(6) 0.3158(7) 0.050(3) Uani 1 1 d . . .
H38A H 0.7408 0.0558 0.2989 0.060 Uiso 1 1 calc R . .
C39A C 0.6682(7) 0.1368(5) 0.2836(6) 0.045(2) Uani 1 1 d . . .
C40A C 0.6031(6) 0.1809(5) 0.3100(6) 0.041(2) Uani 1 1 d . . .
H40A H 0.5821 0.2141 0.2895 0.049 Uiso 1 1 calc R . .
C41A C 0.5681(7) 0.1772(5) 0.3662(5) 0.041(2) Uani 1 1 d . . .
H41A H 0.5236 0.2072 0.3821 0.049 Uiso 1 1 calc R . .
C42A C 0.5598(8) 0.1237(7) 0.4572(6) 0.058(3) Uani 1 1 d . . .
H42A H 0.6023 0.1653 0.5069 0.086 Uiso 1 1 calc R . .
H42B H 0.5570 0.0695 0.4526 0.086 Uiso 1 1 calc R . .
H42C H 0.4952 0.1321 0.4500 0.086 Uiso 1 1 calc R . .
C43A C 0.7026(10) 0.1352(7) 0.2211(8) 0.073(4) Uani 1 1 d . . .
H43A H 0.7206 0.0828 0.1978 0.087 Uiso 1 1 calc R . .
C44A C 0.7947(15) 0.2044(9) 0.2551(13) 0.146(10) Uani 1 1 d . . .
H44A H 0.8262 0.1968 0.2172 0.219 Uiso 1 1 calc R . .
H44B H 0.8381 0.2036 0.2975 0.219 Uiso 1 1 calc R . .
H44C H 0.7786 0.2568 0.2721 0.219 Uiso 1 1 calc R . .
C45A C 0.6270(16) 0.1373(11) 0.1591(10) 0.121(7) Uani 1 1 d . . .
H45A H 0.5691 0.0931 0.1405 0.181 Uiso 1 1 calc R . .
H45B H 0.6523 0.1302 0.1182 0.181 Uiso 1 1 calc R . .
H45C H 0.6112 0.1898 0.1790 0.181 Uiso 1 1 calc R . .
Li1A Li 0.3415(11) 0.0994(8) 0.2664(9) 0.036(3) Uani 1 1 d . . .
O7A O 0.4781(5) 0.3099(4) 0.3022(5) 0.0518(18) Uani 1 1 d D . .
H1 H 0.453(7) 0.276(6) 0.316(7) 0.078 Uiso 1 1 d D . .
H2 H 0.440(7) 0.342(6) 0.302(7) 0.078 Uiso 1 1 d D . .
C46 C 0.4953(8) 0.3162(8) 0.0761(7) 0.122(6) Uiso 1 1 d GU . .
H46 H 0.4347 0.2858 0.0386 0.080 Uiso 1 1 calc R . .
C47 C 0.5153(9) 0.3151(7) 0.1437(8) 0.110(6) Uiso 1 1 d GU . .
H47 H 0.4686 0.2841 0.1523 0.080 Uiso 1 1 calc R . .
C48 C 0.6039(11) 0.3595(9) 0.1986(7) 0.155(9) Uiso 1 1 d GU . .
H48 H 0.6176 0.3588 0.2448 0.080 Uiso 1 1 calc R . .
C49 C 0.6724(8) 0.4049(8) 0.1859(8) 0.158(9) Uiso 1 1 d GU . .
H49 H 0.7329 0.4353 0.2235 0.080 Uiso 1 1 calc R . .
C50 C 0.6523(10) 0.4060(8) 0.1184(9) 0.135(7) Uiso 1 1 d GU . .
H50 H 0.6991 0.4370 0.1097 0.080 Uiso 1 1 calc R . .
C51 C 0.5637(11) 0.3616(9) 0.0635(7) 0.146(8) Uiso 1 1 d GU . .
H51 H 0.5500 0.3623 0.0173 0.080 Uiso 1 1 calc R . .
Ru1B Ru 0.07710(7) 0.56601(4) 0.16413(5) 0.0524(3) Uani 1 1 d . . .
Ru2B Ru 0.39124(6) 0.53051(4) 0.31844(6) 0.0541(3) Uani 1 1 d . . .
Ru3B Ru 0.09665(8) 0.57189(5) 0.42393(6) 0.0656(3) Uani 1 1 d . . .
F1B F 0.2668(4) 0.7219(3) 0.3774(3) 0.0405(12) Uani 1 1 d . . .
O1B O 0.2024(5) 0.5514(3) 0.2209(3) 0.0396(15) Uani 1 1 d . . .
O2B O 0.0874(8) 0.4602(4) 0.0803(4) 0.080(3) Uani 1 1 d . . .
O3B O 0.2766(4) 0.5434(3) 0.3598(3) 0.0360(14) Uani 1 1 d . . .
O4B O 0.3675(5) 0.4269(4) 0.3296(4) 0.0493(18) Uani 1 1 d . . .
O5B O 0.0824(5) 0.5690(4) 0.3210(4) 0.0489(18) Uani 1 1 d . . .
O6B O -0.0291(7) 0.4799(5) 0.3556(8) 0.091(4) Uani 1 1 d . . .
N1B N 0.2857(7) 0.4545(4) 0.2106(5) 0.046(2) Uani 1 1 d . . .
N2B N 0.1606(6) 0.4731(4) 0.3824(5) 0.046(2) Uani 1 1 d . . .
N3B N 0.0069(7) 0.4840(5) 0.1939(6) 0.060(3) Uani 1 1 d . . .
C1B C 0.2151(8) 0.4786(5) 0.1806(5) 0.041(2) Uani 1 1 d . . .
C2B C 0.1528(10) 0.4299(5) 0.1063(6) 0.059(3) Uani 1 1 d . . .
C3B C 0.1689(12) 0.3559(6) 0.0638(7) 0.079(5) Uani 1 1 d . . .
H3B H 0.1306 0.3229 0.0129 0.080 Uiso 1 1 calc R . .
C4B C 0.2406(13) 0.3300(7) 0.0952(8) 0.085(5) Uani 1 1 d . . .
H4B H 0.2501 0.2783 0.0664 0.080 Uiso 1 1 calc R . .
C5B C 0.2980(10) 0.3784(6) 0.1677(7) 0.067(4) Uani 1 1 d . . .
H5B H 0.3469 0.3599 0.1890 0.080 Uiso 1 1 calc R . .
C6B C 0.2397(7) 0.4786(5) 0.3633(5) 0.037(2) Uani 1 1 d . . .
C7B C 0.2897(7) 0.4158(5) 0.3470(5) 0.040(2) Uani 1 1 d . . .
C8B C 0.2539(8) 0.3490(5) 0.3553(6) 0.048(3) Uani 1 1 d . . .
H8B H 0.2861 0.3072 0.3480 0.080 Uiso 1 1 calc R . .
C9B C 0.1705(11) 0.3448(6) 0.3744(7) 0.069(4) Uani 1 1 d . . .
H9B H 0.1450 0.2991 0.3792 0.080 Uiso 1 1 calc R . .
C10B C 0.1248(9) 0.4046(6) 0.3864(7) 0.059(3) Uani 1 1 d . . .
H10B H 0.0668 0.3992 0.3977 0.080 Uiso 1 1 calc R . .
C11B C 0.0173(7) 0.5030(6) 0.2647(9) 0.060(4) Uani 1 1 d . . .
C12B C -0.0408(9) 0.4536(8) 0.2845(11) 0.073(4) Uani 1 1 d . . .
C13B C -0.1090(10) 0.3811(9) 0.2227(14) 0.108(7) Uani 1 1 d . . .
H13B H -0.1496 0.3453 0.2313 0.080 Uiso 1 1 calc R . .
C14B C -0.1149(12) 0.3640(10) 0.1506(14) 0.122(8) Uani 1 1 d . . .
H14B H -0.1592 0.3160 0.1093 0.080 Uiso 1 1 calc R . .
C15B C -0.0589(9) 0.4145(7) 0.1391(10) 0.091(5) Uani 1 1 d . . .
H15B H -0.0652 0.4011 0.0889 0.080 Uiso 1 1 calc R . .
C16B C -0.0314(9) 0.6313(7) 0.1807(11) 0.077(4) Uani 1 1 d . . .
C17B C -0.0339(12) 0.5985(7) 0.1043(10) 0.088(6) Uani 1 1 d . . .
H17B H -0.0927 0.5655 0.0655 0.080 Uiso 1 1 calc R . .
C18B C 0.0451(12) 0.6136(7) 0.0869(8) 0.080(5) Uani 1 1 d . . .
H18B H 0.0403 0.5897 0.0356 0.080 Uiso 1 1 calc R . .
C19B C 0.1344(10) 0.6627(6) 0.1400(6) 0.059(3) Uani 1 1 d . . .
C20B C 0.1368(8) 0.6958(5) 0.2168(6) 0.043(2) Uani 1 1 d . . .
H20B H 0.1966 0.7280 0.2548 0.080 Uiso 1 1 calc R . .
C21B C 0.0570(8) 0.6835(5) 0.2388(7) 0.054(3) Uani 1 1 d . . .
H21B H 0.0609 0.7087 0.2899 0.080 Uiso 1 1 calc R . .
C22B C -0.1156(10) 0.6108(9) 0.2040(12) 0.116(7) Uani 1 1 d . . .
H22D H -0.1713 0.5754 0.1594 0.080 Uiso 1 1 calc R . .
H22E H -0.1309 0.6612 0.2346 0.080 Uiso 1 1 calc R . .
H22F H -0.0995 0.5827 0.2331 0.080 Uiso 1 1 calc R . .
C23B C 0.2267(11) 0.6770(7) 0.1214(7) 0.073(4) Uani 1 1 d . . .
H23B H 0.2818 0.6870 0.1647 0.080 Uiso 1 1 calc R . .
C24B C 0.2400(13) 0.7522(8) 0.1118(9) 0.091(5) Uani 1 1 d . . .
H24D H 0.2996 0.7607 0.1003 0.080 Uiso 1 1 calc R . .
H24E H 0.2434 0.7998 0.1581 0.080 Uiso 1 1 calc R . .
H24F H 0.1856 0.7449 0.0707 0.080 Uiso 1 1 calc R . .
C25B C 0.2291(15) 0.6024(8) 0.0521(9) 0.106(6) Uani 1 1 d . . .
H25D H 0.2892 0.6139 0.0423 0.080 Uiso 1 1 calc R . .
H25E H 0.1747 0.5903 0.0089 0.080 Uiso 1 1 calc R . .
H25F H 0.2248 0.5554 0.0609 0.080 Uiso 1 1 calc R . .
C26B C 0.5068(7) 0.6156(7) 0.4210(6) 0.129(6) Uani 1 1 d GDU . .
C27B C 0.5420(6) 0.5550(7) 0.3754(10) 0.209(9) Uani 1 1 d GU . .
H27B H 0.5750 0.5249 0.3943 0.080 Uiso 1 1 calc R . .
C28B C 0.5288(8) 0.5385(5) 0.3020(10) 0.223(10) Uani 1 1 d GU . .
H28B H 0.5528 0.4971 0.2709 0.080 Uiso 1 1 calc R . .
C29B C 0.4804(9) 0.5825(7) 0.2743(6) 0.175(7) Uani 1 1 d GDU . .
C30B C 0.4453(7) 0.6431(6) 0.3199(6) 0.080(3) Uani 1 1 d GU . .
H30B H 0.4122 0.6731 0.3009 0.080 Uiso 1 1 calc R . .
C31B C 0.4585(6) 0.6596(4) 0.3932(5) 0.074(3) Uani 1 1 d GU . .
H31B H 0.4344 0.7010 0.4244 0.080 Uiso 1 1 calc R . .
C32B C 0.521(2) 0.6199(17) 0.4983(10) 0.337(19) Uani 1 1 d DU . .
H32D H 0.4947 0.6633 0.5284 0.080 Uiso 1 1 calc R . .
H32E H 0.5891 0.6316 0.5241 0.080 Uiso 1 1 calc R . .
H32F H 0.4866 0.5676 0.4913 0.080 Uiso 1 1 calc R . .
C33B C 0.497(2) 0.5509(18) 0.2017(13) 0.396(19) Uani 1 1 d DU . .
H33B H 0.4979 0.4924 0.1805 0.080 Uiso 1 1 calc R . .
C34B C 0.589(3) 0.607(2) 0.2083(17) 0.87(2) Uani 1 1 d DU . .
H34D H 0.5994 0.5853 0.1597 0.080 Uiso 1 1 calc R . .
H34E H 0.6442 0.6076 0.2452 0.080 Uiso 1 1 calc R . .
H34F H 0.5817 0.6620 0.2243 0.080 Uiso 1 1 calc R . .
C35B C 0.411(3) 0.563(3) 0.158(2) 0.58(4) Uani 1 1 d DU . .
H35D H 0.4116 0.5438 0.1064 0.080 Uiso 1 1 calc R . .
H35E H 0.4128 0.6209 0.1808 0.080 Uiso 1 1 calc R . .
H35F H 0.3523 0.5318 0.1573 0.080 Uiso 1 1 calc R . .
C36B C 0.1974(18) 0.6172(7) 0.5369(9) 0.106(7) Uani 1 1 d . . .
C37B C 0.1048(15) 0.5970(8) 0.5363(9) 0.102(6) Uani 1 1 d . . .
H37B H 0.0893 0.5613 0.5554 0.080 Uiso 1 1 calc R . .
C38B C 0.0295(16) 0.6276(9) 0.5080(10) 0.124(8) Uani 1 1 d . . .
H38B H -0.0342 0.6113 0.5073 0.080 Uiso 1 1 calc R . .
C39B C 0.054(2) 0.6831(10) 0.4809(13) 0.163(12) Uani 1 1 d . . .
C40B C 0.1499(19) 0.7033(7) 0.4833(11) 0.134(10) Uani 1 1 d . . .
H40B H 0.1669 0.7416 0.4673 0.080 Uiso 1 1 calc R . .
C41B C 0.2210(17) 0.6717(8) 0.5072(9) 0.124(9) Uani 1 1 d . . .
H41B H 0.2835 0.6850 0.5043 0.080 Uiso 1 1 calc R . .
C42B C 0.2726(15) 0.5780(11) 0.5592(9) 0.125(8) Uani 1 1 d . . .
H42D H 0.3336 0.6008 0.5560 0.080 Uiso 1 1 calc R . .
H42E H 0.2517 0.5190 0.5256 0.080 Uiso 1 1 calc R . .
H42F H 0.2812 0.5889 0.6107 0.080 Uiso 1 1 calc R . .
C43B C -0.017(3) 0.7162(18) 0.450(2) 0.27(3) Uani 1 1 d . . .
H43B H 0.0025 0.7272 0.4123 0.080 Uiso 1 1 calc R . .
C44B C -0.016(3) 0.7974(18) 0.515(2) 0.51(5) Uani 1 1 d . . .
H44D H -0.0647 0.8204 0.4961 0.080 Uiso 1 1 calc R . .
H44E H 0.0474 0.8357 0.5349 0.080 Uiso 1 1 calc R . .
H44F H -0.0304 0.7881 0.5541 0.080 Uiso 1 1 calc R . .
C45B C -0.117(3) 0.663(2) 0.415(2) 0.36(4) Uani 1 1 d . . .
H45D H -0.1598 0.6897 0.3959 0.080 Uiso 1 1 calc R . .
H45E H -0.1381 0.6535 0.4523 0.080 Uiso 1 1 calc R . .
H45F H -0.1193 0.6108 0.3738 0.080 Uiso 1 1 calc R . .
Li1B Li 0.2123(10) 0.6130(8) 0.3270(9) 0.037(3) Uani 1 1 d . . .
O7B O 0.1935(7) 0.8469(5) 0.4236(5) 0.062(2) Uani 1 1 d D . .
H3 H 0.236(8) 0.818(7) 0.414(7) 0.094 Uiso 1 1 d D . .
H4 H 0.175(9) 0.861(8) 0.388(6) 0.094 Uiso 1 1 d D . .
C52 C -0.1361(13) -0.1381(10) 0.3134(8) 0.089(9) Uiso 0.50 1 d PGU A -1
H52 H -0.1673 -0.1785 0.2627 0.080 Uiso 0.50 1 calc PR A -1
C53 C -0.1724(11) -0.0716(11) 0.3456(10) 0.076(7) Uiso 0.50 1 d PGU A -1
H53 H -0.2284 -0.0666 0.3170 0.080 Uiso 0.50 1 calc PR A -1
C54 C -0.1267(13) -0.0125(9) 0.4197(10) 0.080(8) Uiso 0.50 1 d PGU A -1
H54 H -0.1515 0.0330 0.4418 0.080 Uiso 0.50 1 calc PR A -1
C55 C -0.0447(13) -0.0198(10) 0.4616(8) 0.088(8) Uiso 0.50 1 d PGU A -1
H55 H -0.0135 0.0206 0.5123 0.080 Uiso 0.50 1 calc PR A -1
C56 C -0.0084(11) -0.0863(11) 0.4294(10) 0.073(7) Uiso 0.50 1 d PGU A -1
H56 H 0.0476 -0.0913 0.4581 0.080 Uiso 0.50 1 calc PR A -1
C57 C -0.0541(13) -0.1455(10) 0.3553(10) 0.094(9) Uiso 0.50 1 d PGU A -1
H57 H -0.0293 -0.1909 0.3333 0.080 Uiso 0.50 1 calc PR A -1
C58 C -0.239(3) -0.302(2) 0.082(2) 1.26(18) Uiso 1 1 d GU . .
H58 H -0.2029 -0.3384 0.0604 0.080 Uiso 1 1 calc R . .
C59 C -0.209(2) -0.220(2) 0.1002(18) 0.46(4) Uiso 1 1 d GU . .
H59 H -0.1532 -0.2013 0.0915 0.080 Uiso 1 1 calc R . .
C60 C -0.262(2) -0.1665(17) 0.1314(15) 0.271(19) Uiso 1 1 d GU . .
H60 H -0.2417 -0.1109 0.1440 0.080 Uiso 1 1 calc R . .
C61 C -0.344(2) -0.194(2) 0.1441(17) 0.45(4) Uiso 1 1 d GU . .
H61 H -0.3798 -0.1575 0.1654 0.080 Uiso 1 1 calc R . .
C62 C -0.373(2) -0.276(2) 0.1257(19) 0.81(9) Uiso 1 1 d GU . .
H62 H -0.4295 -0.2945 0.1344 0.080 Uiso 1 1 calc R . .
C63 C -0.321(3) -0.3293(18) 0.094(2) 0.39(3) Uiso 1 1 d GU . .
H63 H -0.3411 -0.3849 0.0818 0.080 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 78.6(2) . . ?
O2A Ru1A N3A 83.7(3) . . ?
O1A Ru1A N3A 84.5(3) . . ?
O2A Ru1A C20A 145.1(3) . . ?
O1A Ru1A C20A 91.6(3) . . ?
N3A Ru1A C20A 129.1(3) . . ?
O2A Ru1A C18A 91.6(3) . . ?
O1A Ru1A C18A 127.8(3) . . ?
N3A Ru1A C18A 145.8(3) . . ?
C20A Ru1A C18A 68.0(3) . . ?
O2A Ru1A C17A 101.1(3) . . ?
O1A Ru1A C17A 165.7(3) . . ?
N3A Ru1A C17A 109.7(3) . . ?
C20A Ru1A C17A 80.5(4) . . ?
C18A Ru1A C17A 38.0(3) . . ?
O2A Ru1A C16A 132.1(3) . . ?
O1A Ru1A C16A 147.8(3) . . ?
N3A Ru1A C16A 89.2(3) . . ?
C20A Ru1A C16A 68.3(4) . . ?
C18A Ru1A C16A 69.1(4) . . ?
C17A Ru1A C16A 38.3(4) . . ?
O2A Ru1A C21A 168.9(3) . . ?
O1A Ru1A C21A 112.5(3) . . ?
N3A Ru1A C21A 97.8(3) . . ?
C20A Ru1A C21A 38.2(4) . . ?
C18A Ru1A C21A 80.9(4) . . ?
C17A Ru1A C21A 68.0(4) . . ?
C16A Ru1A C21A 37.2(4) . . ?
O2A Ru1A C19A 109.1(3) . . ?
O1A Ru1A C19A 97.4(3) . . ?
N3A Ru1A C19A 167.2(3) . . ?
C20A Ru1A C19A 38.5(3) . . ?
C18A Ru1A C19A 37.8(3) . . ?
C17A Ru1A C19A 68.9(3) . . ?
C16A Ru1A C19A 82.4(3) . . ?
C21A Ru1A C19A 69.7(3) . . ?
O2A Ru1A Li1A 112.1(3) . . ?
O1A Ru1A Li1A 36.5(3) . . ?
N3A Ru1A Li1A 74.9(3) . . ?
C20A Ru1A Li1A 72.6(4) . . ?
C18A Ru1A Li1A 136.9(3) . . ?
C17A Ru1A Li1A 146.9(3) . . ?
C16A Ru1A Li1A 111.5(4) . . ?
C21A Ru1A Li1A 78.9(4) . . ?
C19A Ru1A Li1A 99.2(3) . . ?
O4A Ru2A O3A 79.3(2) . . ?
O4A Ru2A N1A 84.0(3) . . ?
O3A Ru2A N1A 85.9(3) . . ?
O4A Ru2A C28A 90.6(3) . . ?
O3A Ru2A C28A 138.6(3) . . ?
N1A Ru2A C28A 133.2(3) . . ?
O4A Ru2A C30A 135.6(5) . . ?
O3A Ru2A C30A 90.7(3) . . ?
N1A Ru2A C30A 138.8(4) . . ?
C28A Ru2A C30A 68.8(4) . . ?
O4A Ru2A C27A 106.4(3) . . ?
O3A Ru2A C27A 172.0(3) . . ?
N1A Ru2A C27A 100.1(4) . . ?
C28A Ru2A C27A 37.6(4) . . ?
C30A Ru2A C27A 81.3(4) . . ?
O4A Ru2A C31A 170.8(5) . . ?
O3A Ru2A C31A 105.0(4) . . ?
N1A Ru2A C31A 104.3(5) . . ?
C28A Ru2A C31A 80.8(4) . . ?
C30A Ru2A C31A 37.6(5) . . ?
C27A Ru2A C31A 68.5(4) . . ?
O4A Ru2A C29A 102.5(4) . . ?
O3A Ru2A C29A 104.6(3) . . ?
N1A Ru2A C29A 168.4(3) . . ?
C28A Ru2A C29A 38.4(4) . . ?
C30A Ru2A C29A 38.4(4) . . ?
C27A Ru2A C29A 68.9(4) . . ?
C31A Ru2A C29A 68.7(5) . . ?
O4A Ru2A C26A 141.5(4) . . ?
O3A Ru2A C26A 137.5(4) . . ?
N1A Ru2A C26A 87.8(4) . . ?
C28A Ru2A C26A 68.4(4) . . ?
C30A Ru2A C26A 67.7(5) . . ?
C27A Ru2A C26A 38.6(4) . . ?
C31A Ru2A C26A 37.1(5) . . ?
C29A Ru2A C26A 81.2(5) . . ?
O4A Ru2A Li1A 112.4(3) . . ?
O3A Ru2A Li1A 35.9(3) . . ?
N1A Ru2A Li1A 76.6(3) . . ?
C28A Ru2A Li1A 145.6(4) . . ?
C30A Ru2A Li1A 76.9(4) . . ?
C27A Ru2A Li1A 140.3(4) . . ?
C31A Ru2A Li1A 74.0(4) . . ?
C29A Ru2A Li1A 109.1(4) . . ?
C26A Ru2A Li1A 102.0(4) . . ?
O6A Ru3A O5A 79.7(2) . . ?
O6A Ru3A N2A 83.3(3) . . ?
O5A Ru3A N2A 85.5(2) . . ?
O6A Ru3A C38A 91.9(3) . . ?
O5A Ru3A C38A 148.6(3) . . ?
N2A Ru3A C38A 123.9(3) . . ?
O6A Ru3A C37A 115.5(3) . . ?
O5A Ru3A C37A 164.7(3) . . ?
N2A Ru3A C37A 95.6(3) . . ?
C38A Ru3A C37A 37.9(4) . . ?
O6A Ru3A C40A 124.7(3) . . ?
O5A Ru3A C40A 91.7(3) . . ?
N2A Ru3A C40A 150.9(3) . . ?
C38A Ru3A C40A 68.2(3) . . ?
C37A Ru3A C40A 79.9(4) . . ?
O6A Ru3A C41A 162.7(3) . . ?
O5A Ru3A C41A 98.1(3) . . ?
N2A Ru3A C41A 113.8(3) . . ?
C38A Ru3A C41A 81.0(4) . . ?
C37A Ru3A C41A 67.5(4) . . ?
C40A Ru3A C41A 37.9(4) . . ?
O6A Ru3A C39A 95.8(3) . . ?
O5A Ru3A C39A 111.8(3) . . ?
N2A Ru3A C39A 162.3(3) . . ?
C38A Ru3A C39A 38.4(4) . . ?
C37A Ru3A C39A 68.8(4) . . ?
C40A Ru3A C39A 37.8(3) . . ?
C41A Ru3A C39A 68.9(4) . . ?
O6A Ru3A C36A 152.5(3) . . ?
O5A Ru3A C36A 126.8(3) . . ?
N2A Ru3A C36A 91.1(3) . . ?
C38A Ru3A C36A 69.0(4) . . ?
C37A Ru3A C36A 38.1(4) . . ?
C40A Ru3A C36A 67.6(4) . . ?
C41A Ru3A C36A 36.9(4) . . ?
C39A Ru3A C36A 81.6(4) . . ?
O6A Ru3A Li1A 112.2(3) . . ?
O5A Ru3A Li1A 35.7(3) . . ?
N2A Ru3A Li1A 75.5(3) . . ?
C38A Ru3A Li1A 151.6(4) . . ?
C37A Ru3A Li1A 129.9(4) . . ?
C40A Ru3A Li1A 85.3(3) . . ?
C41A Ru3A Li1A 71.6(4) . . ?
C39A Ru3A Li1A 120.6(3) . . ?
C36A Ru3A Li1A 92.2(4) . . ?
C1A O1A Li1A 130.7(7) . . ?
C1A O1A Ru1A 111.5(6) . . ?
Li1A O1A Ru1A 104.3(5) . . ?
C2A O2A Ru1A 112.6(5) . . ?
C6A O3A Li1A 131.0(7) . . ?
C6A O3A Ru2A 112.5(5) . . ?
Li1A O3A Ru2A 105.2(5) . . ?
C7A O4A Ru2A 113.6(5) . . ?
C11A O5A Li1A 129.5(7) . . ?
C11A O5A Ru3A 111.5(5) . . ?
Li1A O5A Ru3A 105.1(6) . . ?
C12A O6A Ru3A 111.7(5) . . ?
C1A N1A C5A 118.7(8) . . ?
C1A N1A Ru2A 122.1(5) . . ?
C5A N1A Ru2A 118.4(7) . . ?
C6A N2A C10A 119.8(7) . . ?
C6A N2A Ru3A 123.2(5) . . ?
C10A N2A Ru3A 116.5(6) . . ?
C11A N3A C15A 118.1(8) . . ?
C11A N3A Ru1A 122.9(5) . . ?
C15A N3A Ru1A 118.5(7) . . ?
O1A C1A N1A 120.5(8) . . ?
O1A C1A C2A 117.9(8) . . ?
N1A C1A C2A 121.6(7) . . ?
O2A C2A C3A 122.3(9) . . ?
O2A C2A C1A 117.7(7) . . ?
C3A C2A C1A 119.9(9) . . ?
C2A C3A C4A 117.8(10) . . ?
C5A C4A C3A 120.6(9) . . ?
N1A C5A C4A 121.2(9) . . ?
O3A C6A N2A 121.0(7) . . ?
O3A C6A C7A 117.4(7) . . ?
N2A C6A C7A 121.5(7) . . ?
O4A C7A C8A 125.8(8) . . ?
O4A C7A C6A 116.2(7) . . ?
C8A C7A C6A 117.9(8) . . ?
C7A C8A C9A 118.7(8) . . ?
C10A C9A C8A 121.6(8) . . ?
C9A C10A N2A 120.2(9) . . ?
O5A C11A N3A 120.4(7) . . ?
O5A C11A C12A 117.3(8) . . ?
N3A C11A C12A 122.4(8) . . ?
O6A C12A C13A 124.2(8) . . ?
O6A C12A C11A 117.9(8) . . ?
C13A C12A C11A 117.8(9) . . ?
C12A C13A C14A 119.3(9) . . ?
C15A C14A C13A 119.7(9) . . ?
C14A C15A N3A 122.7(10) . . ?
C21A C16A C17A 119.0(9) . . ?
C21A C16A C22A 120.3(10) . . ?
C17A C16A C22A 120.6(10) . . ?
C21A C16A Ru1A 71.6(6) . . ?
C17A C16A Ru1A 70.1(5) . . ?
C22A C16A Ru1A 127.5(6) . . ?
C18A C17A C16A 120.7(9) . . ?
C18A C17A Ru1A 71.0(6) . . ?
C16A C17A Ru1A 71.6(6) . . ?
C17A C18A C19A 121.8(9) . . ?
C17A C18A Ru1A 71.0(5) . . ?
C19A C18A Ru1A 72.2(5) . . ?
C18A C19A C20A 116.0(9) . . ?
C18A C19A C23A 124.3(9) . . ?
C20A C19A C23A 119.7(9) . . ?
C18A C19A Ru1A 70.0(5) . . ?
C20A C19A Ru1A 68.9(5) . . ?
C23A C19A Ru1A 129.4(6) . . ?
C21A C20A C19A 123.2(9) . . ?
C21A C20A Ru1A 72.7(5) . . ?
C19A C20A Ru1A 72.6(5) . . ?
C16A C21A C20A 119.2(9) . . ?
C16A C21A Ru1A 71.1(5) . . ?
C20A C21A Ru1A 69.1(5) . . ?
C19A C23A C25A 112.2(8) . . ?
C19A C23A C24A 110.5(8) . . ?
C25A C23A C24A 110.4(9) . . ?
C31A C26A C27A 119.4(12) . . ?
C31A C26A C32A 124.9(14) . . ?
C27A C26A C32A 115.5(14) . . ?
C31A C26A Ru2A 70.8(6) . . ?
C27A C26A Ru2A 69.6(5) . . ?
C32A C26A Ru2A 128.0(9) . . ?
C28A C27A C26A 119.0(11) . . ?
C28A C27A Ru2A 70.1(5) . . ?
C26A C27A Ru2A 71.9(5) . . ?
C27A C28A C29A 122.6(10) . . ?
C27A C28A Ru2A 72.3(6) . . ?
C29A C28A Ru2A 72.7(5) . . ?
C28A C29A C30A 116.8(11) . . ?
C28A C29A C33A 122.5(11) . . ?
C30A C29A C33A 120.8(11) . . ?
C28A C29A Ru2A 68.9(5) . . ?
C30A C29A Ru2A 69.7(6) . . ?
C33A C29A Ru2A 132.0(8) . . ?
C31A C30A C29A 121.3(10) . . ?
C31A C30A Ru2A 72.1(7) . . ?
C29A C30A Ru2A 72.0(5) . . ?
C26A C31A C30A 120.8(11) . . ?
C26A C31A Ru2A 72.1(6) . . ?
C30A C31A Ru2A 70.4(6) . . ?
C35A C33A C29A 113.3(10) . . ?
C35A C33A C34A 115.3(14) . . ?
C29A C33A C34A 106.5(11) . . ?
C41A C36A C37A 118.5(10) . . ?
C41A C36A C42A 121.4(9) . . ?
C37A C36A C42A 120.1(10) . . ?
C41A C36A Ru3A 70.8(6) . . ?
C37A C36A Ru3A 69.6(6) . . ?
C42A C36A Ru3A 129.4(7) . . ?
C38A C37A C36A 121.4(10) . . ?
C38A C37A Ru3A 70.7(6) . . ?
C36A C37A Ru3A 72.3(6) . . ?
C37A C38A C39A 120.3(9) . . ?
C37A C38A Ru3A 71.4(6) . . ?
C39A C38A Ru3A 71.9(6) . . ?
C40A C39A C38A 117.2(9) . . ?
C40A C39A C43A 123.8(9) . . ?
C38A C39A C43A 118.9(9) . . ?
C40A C39A Ru3A 70.4(5) . . ?
C38A C39A Ru3A 69.7(5) . . ?
C43A C39A Ru3A 127.8(8) . . ?
C39A C40A C41A 122.2(9) . . ?
C39A C40A Ru3A 71.9(5) . . ?
C41A C40A Ru3A 71.7(5) . . ?
C36A C41A C40A 120.4(9) . . ?
C36A C41A Ru3A 72.3(5) . . ?
C40A C41A Ru3A 70.4(5) . . ?
C39A C43A C45A 114.3(11) . . ?
C39A C43A C44A 108.3(12) . . ?
C45A C43A C44A 112.7(14) . . ?
F1A Li1A O5A 122.4(8) . . ?
F1A Li1A O3A 115.9(8) . . ?
O5A Li1A O3A 98.6(7) . . ?
F1A Li1A O1A 118.4(8) . . ?
O5A Li1A O1A 99.0(7) . . ?
O3A Li1A O1A 97.8(6) . . ?
F1A Li1A Ru3A 107.6(6) . . ?
O5A Li1A Ru3A 39.2(3) . . ?
O3A Li1A Ru3A 73.7(5) . . ?
O1A Li1A Ru3A 131.5(6) . . ?
F1A Li1A Ru2A 102.8(6) . . ?
O5A Li1A Ru2A 130.7(6) . . ?
O3A Li1A Ru2A 38.9(3) . . ?
O1A Li1A Ru2A 72.5(4) . . ?
Ru3A Li1A Ru2A 112.6(4) . . ?
F1A Li1A Ru1A 109.2(7) . . ?
O5A Li1A Ru1A 73.3(5) . . ?
O3A Li1A Ru1A 129.9(6) . . ?
O1A Li1A Ru1A 39.2(3) . . ?
Ru3A Li1A Ru1A 112.5(4) . . ?
Ru2A Li1A Ru1A 111.6(4) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C46 120.0 . . ?
O2B Ru1B O1B 79.7(3) . . ?
O2B Ru1B N3B 83.4(4) . . ?
O1B Ru1B N3B 83.9(3) . . ?
O2B Ru1B C20B 139.3(4) . . ?
O1B Ru1B C20B 91.7(3) . . ?
N3B Ru1B C20B 135.6(4) . . ?
O2B Ru1B C16B 135.8(5) . . ?
O1B Ru1B C16B 142.9(5) . . ?
N3B Ru1B C16B 89.5(4) . . ?
C20B Ru1B C16B 68.1(4) . . ?
O2B Ru1B C17B 102.5(5) . . ?
O1B Ru1B C17B 169.1(5) . . ?
N3B Ru1B C17B 107.0(6) . . ?
C20B Ru1B C17B 79.6(4) . . ?
C16B Ru1B C17B 38.9(6) . . ?
O2B Ru1B C18B 90.2(4) . . ?
O1B Ru1B C18B 134.0(5) . . ?
N3B Ru1B C18B 139.8(5) . . ?
C20B Ru1B C18B 67.5(4) . . ?
C16B Ru1B C18B 68.0(6) . . ?
C17B Ru1B C18B 36.1(6) . . ?
O2B Ru1B C21B 170.6(4) . . ?
O1B Ru1B C21B 107.8(3) . . ?
N3B Ru1B C21B 102.7(4) . . ?
C20B Ru1B C21B 37.3(4) . . ?
C16B Ru1B C21B 38.5(5) . . ?
C17B Ru1B C21B 69.1(5) . . ?
C18B Ru1B C21B 80.5(5) . . ?
O2B Ru1B C19B 104.2(4) . . ?
O1B Ru1B C19B 102.1(4) . . ?
N3B Ru1B C19B 171.0(4) . . ?
C20B Ru1B C19B 38.5(4) . . ?
C16B Ru1B C19B 81.6(5) . . ?
C17B Ru1B C19B 67.0(6) . . ?
C18B Ru1B C19B 37.2(5) . . ?
C21B Ru1B C19B 69.2(4) . . ?
O2B Ru1B Li1B 113.5(4) . . ?
O1B Ru1B Li1B 36.7(3) . . ?
N3B Ru1B Li1B 74.8(4) . . ?
C20B Ru1B Li1B 75.7(4) . . ?
C16B Ru1B Li1B 106.4(6) . . ?
C17B Ru1B Li1B 143.9(5) . . ?
C18B Ru1B Li1B 142.1(4) . . ?
C21B Ru1B Li1B 75.3(4) . . ?
C19B Ru1B Li1B 105.8(4) . . ?
O4B Ru2B O3B 79.6(2) . . ?
O4B Ru2B N1B 83.7(3) . . ?
O3B Ru2B N1B 86.3(3) . . ?
O4B Ru2B C29B 137.4(4) . . ?
O3B Ru2B C29B 142.7(4) . . ?
N1B Ru2B C29B 92.4(4) . . ?
O4B Ru2B C28B 103.2(4) . . ?
O3B Ru2B C28B 166.6(5) . . ?
N1B Ru2B C28B 107.0(5) . . ?
C29B Ru2B C28B 37.84(13) . . ?
O4B Ru2B C30B 168.5(3) . . ?
O3B Ru2B C30B 107.2(3) . . ?
N1B Ru2B C30B 105.7(3) . . ?
C29B Ru2B C30B 37.74(14) . . ?
C28B Ru2B C30B 68.09(19) . . ?
O4B Ru2B C27B 88.3(3) . . ?
O3B Ru2B C27B 130.4(5) . . ?
N1B Ru2B C27B 140.3(5) . . ?
C29B Ru2B C27B 68.05(19) . . ?
C28B Ru2B C27B 37.68(14) . . ?
C30B Ru2B C27B 80.20(17) . . ?
O4B Ru2B C31B 136.0(4) . . ?
O3B Ru2B C31B 88.7(3) . . ?
N1B Ru2B C31B 138.1(4) . . ?
C29B Ru2B C31B 67.85(17) . . ?
C28B Ru2B C31B 80.20(17) . . ?
C30B Ru2B C31B 37.47(11) . . ?
C27B Ru2B C31B 67.5(2) . . ?
O4B Ru2B C26B 102.6(3) . . ?
O3B Ru2B C26B 98.8(4) . . ?
N1B Ru2B C26B 172.4(3) . . ?
C29B Ru2B C26B 80.20(17) . . ?
C28B Ru2B C26B 67.8(2) . . ?
C30B Ru2B C26B 67.57(17) . . ?
C27B Ru2B C26B 37.41(15) . . ?
C31B Ru2B C26B 37.31(13) . . ?
O4B Ru2B Li1B 112.1(3) . . ?
O3B Ru2B Li1B 35.8(3) . . ?
N1B Ru2B Li1B 76.2(4) . . ?
C29B Ru2B Li1B 108.0(5) . . ?
C28B Ru2B Li1B 144.7(4) . . ?
C30B Ru2B Li1B 77.1(4) . . ?
C27B Ru2B Li1B 141.7(5) . . ?
C31B Ru2B Li1B 75.7(4) . . ?
C26B Ru2B Li1B 104.7(5) . . ?
O6B Ru3B O5B 78.6(4) . . ?
O6B Ru3B N2B 82.3(3) . . ?
O5B Ru3B N2B 84.9(3) . . ?
O6B Ru3B C40B 141.2(8) . . ?
O5B Ru3B C40B 91.4(5) . . ?
N2B Ru3B C40B 134.6(7) . . ?
O6B Ru3B C38B 90.6(7) . . ?
O5B Ru3B C38B 131.6(6) . . ?
N2B Ru3B C38B 140.6(5) . . ?
C40B Ru3B C38B 68.3(6) . . ?
O6B Ru3B C37B 104.9(6) . . ?
O5B Ru3B C37B 169.1(4) . . ?
N2B Ru3B C37B 105.7(5) . . ?
C40B Ru3B C37B 79.5(6) . . ?
C38B Ru3B C37B 39.1(7) . . ?
O6B Ru3B C41B 172.7(5) . . ?
O5B Ru3B C41B 107.7(4) . . ?
N2B Ru3B C41B 101.8(7) . . ?
C40B Ru3B C41B 37.1(8) . . ?
C38B Ru3B C41B 82.4(7) . . ?
C37B Ru3B C41B 68.3(6) . . ?
O6B Ru3B C39B 106.5(8) . . ?
O5B Ru3B C39B 99.6(5) . . ?
N2B Ru3B C39B 170.7(8) . . ?
C40B Ru3B C39B 37.9(8) . . ?
C38B Ru3B C39B 38.6(5) . . ?
C37B Ru3B C39B 69.5(7) . . ?
C41B Ru3B C39B 69.2(10) . . ?
O6B Ru3B C36B 136.0(5) . . ?
O5B Ru3B C36B 143.8(5) . . ?
N2B Ru3B C36B 89.4(5) . . ?
C40B Ru3B C36B 67.8(8) . . ?
C38B Ru3B C36B 69.2(8) . . ?
C37B Ru3B C36B 36.7(6) . . ?
C41B Ru3B C36B 38.9(6) . . ?
C39B Ru3B C36B 82.1(9) . . ?
O6B Ru3B Li1B 111.2(4) . . ?
O5B Ru3B Li1B 35.9(3) . . ?
N2B Ru3B Li1B 75.6(3) . . ?
C40B Ru3B Li1B 75.3(5) . . ?
C38B Ru3B Li1B 141.6(5) . . ?
C37B Ru3B Li1B 143.6(6) . . ?
C41B Ru3B Li1B 75.8(4) . . ?
C39B Ru3B Li1B 103.4(4) . . ?
C36B Ru3B Li1B 108.2(6) . . ?
C1B O1B Li1B 132.4(7) . . ?
C1B O1B Ru1B 110.8(6) . . ?
Li1B O1B Ru1B 104.0(5) . . ?
C2B O2B Ru1B 111.7(6) . . ?
C6B O3B Li1B 130.1(7) . . ?
C6B O3B Ru2B 112.3(5) . . ?
Li1B O3B Ru2B 106.5(5) . . ?
C7B O4B Ru2B 112.2(5) . . ?
C11B O5B Li1B 127.6(8) . . ?
C11B O5B Ru3B 112.2(7) . . ?
Li1B O5B Ru3B 105.1(6) . . ?
C12B O6B Ru3B 112.2(7) . . ?
C1B N1B C5B 118.9(10) . . ?
C1B N1B Ru2B 123.9(6) . . ?
C5B N1B Ru2B 116.9(8) . . ?
C6B N2B C10B 118.9(8) . . ?
C6B N2B Ru3B 123.8(6) . . ?
C10B N2B Ru3B 116.6(6) . . ?
C11B N3B C15B 118.3(11) . . ?
C11B N3B Ru1B 122.4(6) . . ?
C15B N3B Ru1B 118.9(10) . . ?
O1B C1B N1B 119.7(8) . . ?
O1B C1B C2B 117.9(9) . . ?
N1B C1B C2B 122.4(8) . . ?
O2B C2B C3B 124.0(11) . . ?
O2B C2B C1B 118.2(9) . . ?
C3B C2B C1B 117.6(12) . . ?
C4B C3B C2B 120.1(12) . . ?
C5B C4B C3B 120.3(10) . . ?
C4B C5B N1B 120.7(13) . . ?
O3B C6B N2B 120.6(8) . . ?
O3B C6B C7B 116.9(8) . . ?
N2B C6B C7B 122.5(8) . . ?
O4B C7B C8B 124.7(8) . . ?
O4B C7B C6B 118.2(8) . . ?
C8B C7B C6B 117.0(9) . . ?
C9B C8B C7B 118.9(9) . . ?
C10B C9B C8B 121.2(10) . . ?
C9B C10B N2B 121.5(10) . . ?
O5B C11B N3B 121.4(9) . . ?
O5B C11B C12B 116.3(14) . . ?
N3B C11B C12B 122.3(12) . . ?
O6B C12B C13B 126.6(14) . . ?
O6B C12B C11B 117.8(13) . . ?
C13B C12B C11B 115.5(16) . . ?
C14B C13B C12B 119.3(13) . . ?
C15B C14B C13B 119.9(16) . . ?
C14B C15B N3B 124.7(18) . . ?
C17B C16B C21B 118.8(12) . . ?
C17B C16B C22B 123.6(15) . . ?
C21B C16B C22B 117.5(16) . . ?
C17B C16B Ru1B 70.7(8) . . ?
C21B C16B Ru1B 72.5(7) . . ?
C22B C16B Ru1B 126.0(8) . . ?
C18B C17B C16B 121.1(13) . . ?
C18B C17B Ru1B 72.3(9) . . ?
C16B C17B Ru1B 70.4(7) . . ?
C17B C18B C19B 123.7(14) . . ?
C17B C18B Ru1B 71.6(8) . . ?
C19B C18B Ru1B 73.3(7) . . ?
C18B C19B C20B 115.1(12) . . ?
C18B C19B C23B 124.4(12) . . ?
C20B C19B C23B 120.3(10) . . ?
C18B C19B Ru1B 69.5(7) . . ?
C20B C19B Ru1B 68.4(5) . . ?
C23B C19B Ru1B 128.3(8) . . ?
C21B C20B C19B 124.1(10) . . ?
C21B C20B Ru1B 73.1(5) . . ?
C19B C20B Ru1B 73.1(5) . . ?
C20B C21B C16B 117.0(12) . . ?
C20B C21B Ru1B 69.6(6) . . ?
C16B C21B Ru1B 69.1(7) . . ?
C24B C23B C19B 110.6(12) . . ?
C24B C23B C25B 110.9(10) . . ?
C19B C23B C25B 112.1(12) . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C32B 112.4(17) . . ?
C31B C26B C32B 127.4(17) . . ?
C27B C26B Ru2B 70.8(3) . . ?
C31B C26B Ru2B 71.3(3) . . ?
C32B C26B Ru2B 125.5(9) . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B Ru2B 70.5(3) . . ?
C26B C27B Ru2B 71.8(3) . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B Ru2B 71.0(3) . . ?
C27B C28B Ru2B 71.8(3) . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B C33B 141(2) . . ?
C28B C29B C33B 99(2) . . ?
C30B C29B Ru2B 71.7(3) . . ?
C28B C29B Ru2B 71.2(3) . . ?
C33B C29B Ru2B 133.0(11) . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B Ru2B 71.9(3) . . ?
C29B C30B Ru2B 70.6(3) . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B Ru2B 70.6(3) . . ?
C26B C31B Ru2B 71.4(3) . . ?
C29B C33B C35B 100(2) . . ?
C29B C33B C34B 109.8(17) . . ?
C35B C33B C34B 109(4) . . ?
C37B C36B C41B 119(2) . . ?
C37B C36B C42B 122.2(15) . . ?
C41B C36B C42B 119(2) . . ?
C37B C36B Ru3B 70.1(12) . . ?
C41B C36B Ru3B 69.7(11) . . ?
C42B C36B Ru3B 126.5(9) . . ?
C36B C37B C38B 122.9(16) . . ?
C36B C37B Ru3B 73.2(10) . . ?
C38B C37B Ru3B 70.4(9) . . ?
C39B C38B C37B 118.4(18) . . ?
C39B C38B Ru3B 71.5(7) . . ?
C37B C38B Ru3B 70.5(8) . . ?
C40B C39B C38B 117(2) . . ?
C40B C39B C43B 120.5(18) . . ?
C38B C39B C43B 123(2) . . ?
C40B C39B Ru3B 70.2(7) . . ?
C38B C39B Ru3B 69.9(7) . . ?
C43B C39B Ru3B 129(2) . . ?
C41B C40B C39B 125.1(16) . . ?
C41B C40B Ru3B 72.1(8) . . ?
C39B C40B Ru3B 71.9(8) . . ?
C40B C41B C36B 118.0(19) . . ?
C40B C41B Ru3B 70.8(12) . . ?
C36B C41B Ru3B 71.4(10) . . ?
C39B C43B C45B 115(2) . . ?
C39B C43B C44B 108(3) . . ?
C45B C43B C44B 108(2) . . ?
F1B Li1B O5B 120.8(8) . . ?
F1B Li1B O1B 119.0(8) . . ?
O5B Li1B O1B 99.6(7) . . ?
F1B Li1B O3B 118.2(9) . . ?
O5B Li1B O3B 98.2(7) . . ?
O1B Li1B O3B 96.4(6) . . ?
F1B Li1B Ru1B 108.5(7) . . ?
O5B Li1B Ru1B 73.9(5) . . ?
O1B Li1B Ru1B 39.3(4) . . ?
O3B Li1B Ru1B 128.6(6) . . ?
F1B Li1B Ru3B 107.1(6) . . ?
O5B Li1B Ru3B 39.1(4) . . ?
O1B Li1B Ru3B 131.3(6) . . ?
O3B Li1B Ru3B 73.5(5) . . ?
Ru1B Li1B Ru3B 112.9(4) . . ?
F1B Li1B Ru2B 105.1(6) . . ?
O5B Li1B Ru2B 129.8(6) . . ?
O1B Li1B Ru2B 72.3(4) . . ?
O3B Li1B Ru2B 37.7(3) . . ?
Ru1B Li1B Ru2B 111.5(4) . . ?
Ru3B Li1B Ru2B 111.3(5) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C59 C58 C63 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C58 120.0 . . ?
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 2.066(5) . ?
Ru1A O1A 2.099(6) . ?
Ru1A N3A 2.142(7) . ?
Ru1A C20A 2.156(8) . ?
Ru1A C18A 2.176(9) . ?
Ru1A C17A 2.177(10) . ?
Ru1A C16A 2.198(9) . ?
Ru1A C21A 2.204(9) . ?
Ru1A C19A 2.205(9) . ?
Ru1A Li1A 3.219(16) . ?
Ru2A O4A 2.062(6) . ?
Ru2A O3A 2.090(5) . ?
Ru2A N1A 2.127(8) . ?
Ru2A C28A 2.140(9) . ?
Ru2A C30A 2.160(10) . ?
Ru2A C27A 2.168(9) . ?
Ru2A C31A 2.182(10) . ?
Ru2A C29A 2.190(10) . ?
Ru2A C26A 2.199(10) . ?
Ru2A Li1A 3.212(14) . ?
Ru3A O6A 2.065(6) . ?
Ru3A O5A 2.099(6) . ?
Ru3A N2A 2.149(7) . ?
Ru3A C38A 2.160(10) . ?
Ru3A C37A 2.170(11) . ?
Ru3A C40A 2.170(8) . ?
Ru3A C41A 2.187(8) . ?
Ru3A C39A 2.190(9) . ?
Ru3A C36A 2.206(10) . ?
Ru3A Li1A 3.206(15) . ?
F1A Li1A 1.771(14) . ?
O1A C1A 1.318(9) . ?
O1A Li1A 1.976(17) . ?
O2A C2A 1.319(11) . ?
O3A C6A 1.310(9) . ?
O3A Li1A 1.952(16) . ?
O4A C7A 1.327(10) . ?
O5A C11A 1.326(10) . ?
O5A Li1A 1.938(15) . ?
O6A C12A 1.334(12) . ?
N1A C1A 1.350(12) . ?
N1A C5A 1.375(11) . ?
N2A C6A 1.324(10) . ?
N2A C10A 1.379(10) . ?
N3A C11A 1.335(12) . ?
N3A C15A 1.374(11) . ?
C1A C2A 1.409(13) . ?
C2A C3A 1.379(12) . ?
C3A C4A 1.406(16) . ?
C4A C5A 1.375(16) . ?
C6A C7A 1.460(12) . ?
C7A C8A 1.371(12) . ?
C8A C9A 1.396(13) . ?
C9A C10A 1.372(13) . ?
C11A C12A 1.437(12) . ?
C12A C13A 1.378(13) . ?
C13A C14A 1.403(15) . ?
C14A C15A 1.358(13) . ?
C16A C21A 1.406(15) . ?
C16A C17A 1.437(14) . ?
C16A C22A 1.495(14) . ?
C17A C18A 1.417(13) . ?
C18A C19A 1.421(13) . ?
C19A C20A 1.438(13) . ?
C19A C23A 1.510(13) . ?
C20A C21A 1.426(14) . ?
C23A C25A 1.530(15) . ?
C23A C24A 1.545(13) . ?
C26A C31A 1.39(2) . ?
C26A C27A 1.443(16) . ?
C26A C32A 1.52(2) . ?
C27A C28A 1.388(15) . ?
C28A C29A 1.424(13) . ?
C29A C30A 1.429(17) . ?
C29A C33A 1.509(18) . ?
C30A C31A 1.40(2) . ?
C33A C35A 1.45(2) . ?
C33A C34A 1.540(17) . ?
C36A C41A 1.389(14) . ?
C36A C37A 1.428(14) . ?
C36A C42A 1.521(15) . ?
C37A C38A 1.407(15) . ?
C38A C39A 1.432(14) . ?
C39A C40A 1.411(13) . ?
C39A C43A 1.503(16) . ?
C40A C41A 1.417(14) . ?
C43A C45A 1.53(2) . ?
C43A C44A 1.535(19) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
Ru1B O2B 2.063(8) . ?
Ru1B O1B 2.088(7) . ?
Ru1B N3B 2.143(10) . ?
Ru1B C20B 2.154(8) . ?
Ru1B C16B 2.154(13) . ?
Ru1B C17B 2.158(12) . ?
Ru1B C18B 2.166(13) . ?
Ru1B C21B 2.199(10) . ?
Ru1B C19B 2.215(10) . ?
Ru1B Li1B 3.200(17) . ?
Ru2B O4B 2.065(6) . ?
Ru2B O3B 2.077(6) . ?
Ru2B N1B 2.142(9) . ?
Ru2B C29B 2.142(9) . ?
Ru2B C28B 2.144(8) . ?
Ru2B C30B 2.156(8) . ?
Ru2B C27B 2.160(9) . ?
Ru2B C31B 2.172(7) . ?
Ru2B C26B 2.174(9) . ?
Ru2B Li1B 3.253(14) . ?
Ru3B O6B 2.076(11) . ?
Ru3B O5B 2.097(8) . ?
Ru3B N2B 2.140(7) . ?
Ru3B C40B 2.163(13) . ?
Ru3B C38B 2.163(11) . ?
Ru3B C37B 2.165(16) . ?
Ru3B C41B 2.180(17) . ?
Ru3B C39B 2.184(12) . ?
Ru3B C36B 2.20(2) . ?
Ru3B Li1B 3.213(15) . ?
F1B Li1B 1.810(14) . ?
O1B C1B 1.330(10) . ?
O1B Li1B 1.970(17) . ?
O2B C2B 1.320(15) . ?
O3B C6B 1.313(10) . ?
O3B Li1B 1.982(16) . ?
O4B C7B 1.306(12) . ?
O5B C11B 1.327(14) . ?
O5B Li1B 1.950(15) . ?
O6B C12B 1.311(18) . ?
N1B C1B 1.332(13) . ?
N1B C5B 1.389(12) . ?
N2B C6B 1.330(12) . ?
N2B C10B 1.377(11) . ?
N3B C11B 1.332(16) . ?
N3B C15B 1.354(14) . ?
C1B C2B 1.414(15) . ?
C2B C3B 1.381(15) . ?
C3B C4B 1.38(2) . ?
C4B C5B 1.37(2) . ?
C6B C7B 1.439(12) . ?
C7B C8B 1.402(13) . ?
C8B C9B 1.389(16) . ?
C9B C10B 1.353(15) . ?
C11B C12B 1.442(16) . ?
C12B C13B 1.44(2) . ?
C13B C14B 1.38(3) . ?
C14B C15B 1.32(2) . ?
C16B C17B 1.43(2) . ?
C16B C21B 1.434(18) . ?
C16B C22B 1.51(2) . ?
C17B C18B 1.34(2) . ?
C18B C19B 1.400(18) . ?
C19B C20B 1.442(15) . ?
C19B C23B 1.531(18) . ?
C20B C21B 1.394(15) . ?
C23B C24B 1.515(16) . ?
C23B C25B 1.534(17) . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C26B C32B 1.553(16) . ?
C27B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B C33B 1.467(16) . ?
C30B C31B 1.3900 . ?
C33B C35B 1.50(2) . ?
C33B C34B 1.552(17) . ?
C36B C37B 1.37(2) . ?
C36B C41B 1.46(2) . ?
C36B C42B 1.52(3) . ?
C37B C38B 1.45(3) . ?
C38B C39B 1.436(19) . ?
C39B C40B 1.41(3) . ?
C39B C43B 1.46(4) . ?
C40B C41B 1.38(3) . ?
C43B C45B 1.49(5) . ?
C43B C44B 1.54(3) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
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
O7A H1 F1A 0.90(6) 1.78(7) 2.632(8) 159(11) .
O7A H2 O4B 0.89(6) 1.99(7) 2.862(9) 165(12) .
O7B H3 F1B 0.89(6) 1.80(8) 2.622(9) 152(13) .
O7B H4 O4A 0.89(6) 2.19(11) 2.861(9) 131(11) 1_565
