#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/54/4115463.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_4115463
loop_
_publ_author_name
'Holger Piotrowski'
'Kurt Polborn'
'Gerhard Hilt'
'Kay Severin'
_publ_contact_author
;  Kay Severin
   Department Chemie, Ludwig-Maximilians-Universität München 
   Butenandstr. 5-13
   D-81377 München                                         
   Germany                                                       
;
_publ_contact_author_email       kse@cup.uni-muenchen.de
_publ_contact_author_phone       +49(0)892180-7772
_publ_section_title
;
 A Self-Assembled Metallomacrocyclic Ionophore with High Affinity and
 Selectivity for Li+ and Na+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2699
_journal_page_last               2700
_journal_paper_doi               10.1021/ja005804t
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source
;
crystal provided by K. Severin
;
_chemical_formula_moiety
'0.5(C7 H8), Ru3, 3(C5 H3 N O2), 3(C10 H14), 5(H2 O)'
_chemical_formula_sum            'C48.5 H65 N3 O11 Ru3'
_chemical_formula_weight         1169.26
_chemical_name_common            Ru-C5H3NO2-C10H14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_author_name               'Piotrowski, H.'
_audit_block_code                Ru_C5H3NO2_C10H14_e220_beck
_audit_creation_date             22-Sep-00
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                97.819(8)
_cell_angle_beta                 90.981(8)
_cell_angle_gamma                100.830(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8458(7)
_cell_length_b                   11.7704(8)
_cell_length_c                   21.5444(15)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.1
_cell_volume                     2427.2(3)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;
SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)
;
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17200
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.11
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.59989(20)
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                7814
_reflns_number_total             8725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja005804t_2.cif
_cod_data_source_block           e220
_cod_original_formula_sum        'C48.50 H65 N3 O11 Ru3'
_cod_database_code               4115463
#BEGIN Tags that were not found in dictionaries:
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 180.0
_kl_diffrn_detector_area_phi_incr 0.8
_kl_diffrn_detector_area_expos_time 1.00_min
_kl_diffrn_detector_area_plate_dist 70.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.006
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 17
_kl_diffrn_detector_area_profile_max 23
#END Tags that were not found in dictionaries
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
Ru1 Ru 0.824373(17) 0.082607(16) 0.106750(7) 0.01772(5) Uani 1 1 d . . .
C11 C 0.7859(3) 0.1921(2) 0.03692(11) 0.0289(5) Uani 1 1 d . . .
C111 C 0.8722(4) 0.3044(3) 0.02092(14) 0.0476(8) Uani 1 1 d . . .
H111 H 0.8623 0.3685 0.0551 0.057 Uiso 1 1 calc R . .
C211 C 1.0233(4) 0.3016(3) 0.01685(17) 0.0615(10) Uani 1 1 d . . .
H21A H 1.0581 0.2821 0.0562 0.092 Uiso 1 1 calc R . .
H21B H 1.0738 0.3784 0.0097 0.092 Uiso 1 1 calc R . .
H21C H 1.0368 0.2425 -0.0180 0.092 Uiso 1 1 calc R . .
C311 C 0.8124(6) 0.3326(5) -0.0402(2) 0.100(2) Uani 1 1 d . . .
H31A H 0.8658 0.4063 -0.0503 0.150 Uiso 1 1 calc R . .
H31B H 0.7156 0.3398 -0.0351 0.150 Uiso 1 1 calc R . .
H31C H 0.8177 0.2696 -0.0744 0.150 Uiso 1 1 calc R . .
C21 C 0.6892(3) 0.1965(2) 0.08470(12) 0.0312(6) Uani 1 1 d . . .
H21 H 0.6802 0.2704 0.1063 0.037 Uiso 1 1 calc R . .
C31 C 0.6064(2) 0.0955(3) 0.10121(12) 0.0322(6) Uani 1 1 d . . .
H31 H 0.5411 0.1021 0.1328 0.039 Uiso 1 1 calc R . .
C41 C 0.6195(3) -0.0153(3) 0.07129(12) 0.0339(6) Uani 1 1 d . . .
C141 C 0.5373(4) -0.1232(3) 0.09153(17) 0.0592(10) Uani 1 1 d . . .
H14A H 0.5079 -0.1049 0.1344 0.089 Uiso 1 1 calc R . .
H14B H 0.5945 -0.1831 0.0903 0.089 Uiso 1 1 calc R . .
H14C H 0.4556 -0.1523 0.0632 0.089 Uiso 1 1 calc R . .
C51 C 0.7160(3) -0.0223(2) 0.02367(11) 0.0317(6) Uani 1 1 d . . .
H51 H 0.7248 -0.0964 0.0022 0.038 Uiso 1 1 calc R . .
C61 C 0.7994(3) 0.0801(2) 0.00796(10) 0.0289(5) Uani 1 1 d . . .
H61 H 0.8663 0.0735 -0.0229 0.035 Uiso 1 1 calc R . .
N11A N 1.12297(19) 0.26560(16) 0.23858(8) 0.0190(4) Uani 1 1 d . . .
C21A C 1.0479(2) 0.20213(19) 0.18896(10) 0.0178(4) Uani 1 1 d . . .
O21A O 0.91730(15) 0.20352(14) 0.18140(7) 0.0198(3) Uani 1 1 d . . .
C31A C 1.1112(2) 0.1348(2) 0.14080(10) 0.0209(5) Uani 1 1 d . . .
O31A O 1.02811(16) 0.07250(15) 0.09423(7) 0.0238(4) Uani 1 1 d . . .
C41A C 1.2514(3) 0.1438(2) 0.14393(11) 0.0286(5) Uani 1 1 d . . .
H41A H 1.2961 0.1031 0.1118 0.034 Uiso 1 1 calc R . .
C51A C 1.3286(2) 0.2137(2) 0.19518(12) 0.0307(6) Uani 1 1 d . . .
H51A H 1.4264 0.2217 0.1977 0.037 Uiso 1 1 calc R . .
C61A C 1.2627(2) 0.2701(2) 0.24125(11) 0.0262(5) Uani 1 1 d . . .
H61A H 1.3159 0.3144 0.2766 0.031 Uiso 1 1 calc R . .
Ru2 Ru 1.051715(18) 0.388382(14) 0.306078(8) 0.01703(5) Uani 1 1 d . . .
C12 C 0.9988(3) 0.54419(19) 0.36247(11) 0.0241(5) Uani 1 1 d . . .
C112 C 0.9458(3) 0.5669(2) 0.42698(12) 0.0352(6) Uani 1 1 d . . .
H112 H 1.0203 0.5612 0.4579 0.042 Uiso 1 1 calc R . .
C212 C 0.8173(3) 0.4809(3) 0.43873(14) 0.0502(8) Uani 1 1 d . . .
H21D H 0.7399 0.4904 0.4120 0.075 Uiso 1 1 calc R . .
H21E H 0.7947 0.4955 0.4829 0.075 Uiso 1 1 calc R . .
H21F H 0.8342 0.4011 0.4290 0.075 Uiso 1 1 calc R . .
C312 C 0.9213(5) 0.6932(3) 0.43721(19) 0.0733(12) Uani 1 1 d . . .
H31D H 1.0056 0.7465 0.4284 0.110 Uiso 1 1 calc R . .
H31E H 0.8977 0.7135 0.4808 0.110 Uiso 1 1 calc R . .
H31F H 0.8450 0.7001 0.4090 0.110 Uiso 1 1 calc R . .
C22 C 0.9099(3) 0.50756(19) 0.30847(11) 0.0241(5) Uani 1 1 d . . .
H22 H 0.8126 0.4916 0.3131 0.029 Uiso 1 1 calc R . .
C32 C 0.9616(3) 0.4941(2) 0.24769(11) 0.0302(6) Uani 1 1 d . . .
H32 H 0.8990 0.4722 0.2122 0.036 Uiso 1 1 calc R . .
C42 C 1.1048(3) 0.5127(2) 0.23936(13) 0.0363(6) Uani 1 1 d . . .
C142 C 1.1600(5) 0.4923(3) 0.17526(15) 0.0605(10) Uani 1 1 d . . .
H14D H 1.0903 0.4371 0.1476 0.091 Uiso 1 1 calc R . .
H14E H 1.2443 0.4600 0.1779 0.091 Uiso 1 1 calc R . .
H14F H 1.1814 0.5665 0.1583 0.091 Uiso 1 1 calc R . .
C52 C 1.1965(3) 0.5454(2) 0.29311(13) 0.0343(6) Uani 1 1 d . . .
H52 H 1.2937 0.5576 0.2885 0.041 Uiso 1 1 calc R . .
C62 C 1.1430(3) 0.5595(2) 0.35312(12) 0.0285(5) Uani 1 1 d . . .
H62 H 1.2055 0.5802 0.3887 0.034 Uiso 1 1 calc R . .
N12A N 0.8695(2) 0.07352(16) 0.36175(8) 0.0200(4) Uani 1 1 d . . .
C22A C 0.9477(2) 0.17696(19) 0.35345(9) 0.0179(4) Uani 1 1 d . . .
O22A O 0.89761(16) 0.24995(13) 0.32383(7) 0.0183(3) Uani 1 1 d . . .
C32A C 1.0868(2) 0.21087(19) 0.37912(10) 0.0203(5) Uani 1 1 d . . .
O32A O 1.15451(17) 0.31576(14) 0.36935(7) 0.0238(3) Uani 1 1 d . . .
C42A C 1.1404(3) 0.1388(2) 0.41348(11) 0.0284(5) Uani 1 1 d . . .
H42A H 1.2319 0.1606 0.4315 0.034 Uiso 1 1 calc R . .
C52A C 1.0569(3) 0.0319(2) 0.42146(12) 0.0309(6) Uani 1 1 d . . .
H52A H 1.0916 -0.0197 0.4451 0.037 Uiso 1 1 calc R . .
C62A C 0.9265(3) 0.0023(2) 0.39541(11) 0.0268(5) Uani 1 1 d . . .
H62A H 0.8723 -0.0712 0.4008 0.032 Uiso 1 1 calc R . .
Ru3 Ru 0.654079(19) 0.017211(15) 0.336472(8) 0.01867(6) Uani 1 1 d . . .
C13 C 0.4295(2) -0.0058(2) 0.32142(11) 0.0255(5) Uani 1 1 d . . .
C113 C 0.3429(3) -0.0567(2) 0.26198(12) 0.0325(6) Uani 1 1 d . . .
H113 H 0.3806 -0.0101 0.2285 0.039 Uiso 1 1 calc R . .
C213 C 0.3530(4) -0.1827(3) 0.23979(15) 0.0503(8) Uani 1 1 d . . .
H21G H 0.4506 -0.1890 0.2369 0.075 Uiso 1 1 calc R . .
H21H H 0.3056 -0.2080 0.1985 0.075 Uiso 1 1 calc R . .
H21I H 0.3094 -0.2324 0.2697 0.075 Uiso 1 1 calc R . .
C313 C 0.1934(3) -0.0411(4) 0.27012(16) 0.0578(10) Uani 1 1 d . . .
H31G H 0.1518 -0.0876 0.3018 0.087 Uiso 1 1 calc R . .
H31H H 0.1406 -0.0673 0.2301 0.087 Uiso 1 1 calc R . .
H31I H 0.1918 0.0415 0.2837 0.087 Uiso 1 1 calc R . .
C23 C 0.4910(2) 0.1153(2) 0.33122(11) 0.0235(5) Uani 1 1 d . . .
H23 H 0.4727 0.1627 0.3009 0.028 Uiso 1 1 calc R . .
C33 C 0.5776(2) 0.1675(2) 0.38405(11) 0.0246(5) Uani 1 1 d . . .
H33 H 0.6152 0.2489 0.3893 0.030 Uiso 1 1 calc R . .
C43 C 0.6088(3) 0.0986(2) 0.42954(11) 0.0274(5) Uani 1 1 d . . .
C143 C 0.7095(3) 0.1518(3) 0.48334(12) 0.0373(6) Uani 1 1 d . . .
H14G H 0.7322 0.0899 0.5055 0.056 Uiso 1 1 calc R . .
H14H H 0.6681 0.2060 0.5122 0.056 Uiso 1 1 calc R . .
H14I H 0.7941 0.1942 0.4674 0.056 Uiso 1 1 calc R . .
C53 C 0.5497(3) -0.0211(2) 0.42084(11) 0.0300(6) Uani 1 1 d . . .
H53 H 0.5689 -0.0685 0.4510 0.036 Uiso 1 1 calc R . .
C63 C 0.4608(3) -0.0725(2) 0.36709(11) 0.0288(6) Uani 1 1 d . . .
H63 H 0.4221 -0.1537 0.3622 0.035 Uiso 1 1 calc R . .
N13A N 0.8336(2) -0.04638(17) 0.16614(9) 0.0218(4) Uani 1 1 d . . .
C23A C 0.7734(2) -0.04951(19) 0.22158(10) 0.0199(5) Uani 1 1 d . . .
O23A O 0.70783(16) 0.03231(13) 0.24421(7) 0.0205(3) Uani 1 1 d . . .
C33A C 0.7742(3) -0.1452(2) 0.25594(11) 0.0241(5) Uani 1 1 d . . .
O33A O 0.71150(19) -0.14079(14) 0.31022(8) 0.0272(4) Uani 1 1 d . . .
C43A C 0.8341(3) -0.2359(2) 0.23121(13) 0.0346(6) Uani 1 1 d . . .
H43A H 0.8335 -0.3012 0.2528 0.042 Uiso 1 1 calc R . .
C53A C 0.8962(3) -0.2309(2) 0.17356(14) 0.0381(7) Uani 1 1 d . . .
H53A H 0.9390 -0.2929 0.1556 0.046 Uiso 1 1 calc R . .
C63A C 0.8952(3) -0.1370(2) 0.14329(12) 0.0302(6) Uani 1 1 d . . .
H63A H 0.9395 -0.1344 0.1045 0.036 Uiso 1 1 calc R . .
C1 C 0.5318(9) 0.5037(8) 0.0640(6) 0.162(4) Uani 1 1 d . . .
H1 H 0.5550 0.5089 0.1074 0.194 Uiso 0.50 1 calc PR A 1
C7 C 0.5703(18) 0.5144(15) 0.1309(9) 0.154(7) Uani 0.50 1 d P B 2
H7A H 0.5297 0.5763 0.1542 0.231 Uiso 0.50 1 calc PR B 2
H7B H 0.6713 0.5340 0.1368 0.231 Uiso 0.50 1 calc PR B 2
H7C H 0.5355 0.4402 0.1462 0.231 Uiso 0.50 1 calc PR B 2
C2 C 0.6094(8) 0.5812(7) 0.0276(6) 0.154(4) Uani 1 1 d . B .
H2 H 0.6860 0.6368 0.0470 0.184 Uiso 1 1 calc R . .
C3 C 0.5778(8) 0.5794(8) -0.0365(6) 0.168(5) Uani 1 1 d . . .
H3 H 0.6302 0.6336 -0.0600 0.201 Uiso 1 1 calc R B .
O91 O 0.68542(19) 0.27192(16) 0.23946(9) 0.0359(4) Uani 1 1 d . . .
O92 O 1.4104(2) 0.39824(18) 0.41986(10) 0.0422(5) Uani 1 1 d . . .
O93 O 0.5587(3) -0.3372(2) 0.34388(13) 0.0703(8) Uani 1 1 d . . .
O94 O 1.5276(3) 0.3637(2) 0.53650(10) 0.0521(6) Uani 1 1 d . . .
O95 O 0.5521(2) 0.4300(2) 0.31103(11) 0.0554(6) Uani 1 1 d . . .
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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1840
0 0 -1 0.1790
0 1 0 0.1060
0 -1 0 0.0680
1 0 0 0.1210
-1 0 3 0.1930
-2 1 -2 0.1310
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
O31A Ru1 O21A 79.92(6) .
O31A Ru1 N13A 83.25(7) .
O21A Ru1 N13A 86.38(7) .
O31A Ru1 C61 88.34(8) .
O21A Ru1 C61 135.65(9) .
N13A Ru1 C61 134.76(9) .
O31A Ru1 C21 136.24(9) .
O21A Ru1 C21 91.36(8) .
N13A Ru1 C21 139.35(9) .
C61 Ru1 C21 68.37(10) .
O31A Ru1 C51 104.12(8) .
O21A Ru1 C51 171.42(9) .
N13A Ru1 C51 101.54(9) .
C61 Ru1 C51 38.28(10) .
C21 Ru1 C51 80.48(10) .
O31A Ru1 C11 101.97(8) .
O21A Ru1 C11 102.91(8) .
N13A Ru1 C11 169.96(8) .
C61 Ru1 C11 38.12(10) .
C21 Ru1 C11 38.18(10) .
C51 Ru1 C11 68.98(10) .
O31A Ru1 C31 169.20(8) .
O21A Ru1 C31 107.27(8) .
N13A Ru1 C31 104.94(9) .
C61 Ru1 C31 80.89(10) .
C21 Ru1 C31 37.76(11) .
C51 Ru1 C31 67.70(10) .
C11 Ru1 C31 68.89(10) .
O31A Ru1 C41 138.11(9) .
O21A Ru1 C41 140.57(8) .
N13A Ru1 C41 88.51(9) .
C61 Ru1 C41 69.01(10) .
C21 Ru1 C41 68.16(11) .
C51 Ru1 C41 37.85(10) .
C11 Ru1 C41 81.88(10) .
C31 Ru1 C41 37.41(11) .
C61 C11 C21 116.7(2) .
C61 C11 C111 123.4(2) .
C21 C11 C111 119.9(3) .
C61 C11 Ru1 69.13(15) .
C21 C11 Ru1 69.64(14) .
C111 C11 Ru1 130.29(19) .
C211 C111 C11 113.7(3) .
C211 C111 C311 111.3(3) .
C11 C111 C311 108.9(3) .
C211 C111 H111 107.6 .
C11 C111 H111 107.6 .
C311 C111 H111 107.6 .
C111 C211 H21A 109.5 .
C111 C211 H21B 109.5 .
H21A C211 H21B 109.5 .
C111 C211 H21C 109.5 .
H21A C211 H21C 109.5 .
H21B C211 H21C 109.5 .
C111 C311 H31A 109.5 .
C111 C311 H31B 109.5 .
H31A C311 H31B 109.5 .
C111 C311 H31C 109.5 .
H31A C311 H31C 109.5 .
H31B C311 H31C 109.5 .
C31 C21 C11 122.3(2) .
C31 C21 Ru1 72.43(16) .
C11 C21 Ru1 72.18(15) .
C31 C21 H21 118.9 .
C11 C21 H21 118.9 .
Ru1 C21 H21 129.0 .
C21 C31 C41 120.3(2) .
C21 C31 Ru1 69.80(14) .
C41 C31 Ru1 71.78(15) .
C21 C31 H31 119.8 .
C41 C31 H31 119.8 .
Ru1 C31 H31 131.4 .
C31 C41 C51 118.6(2) .
C31 C41 C141 120.3(3) .
C51 C41 C141 121.0(3) .
C31 C41 Ru1 70.81(14) .
C51 C41 Ru1 70.11(14) .
C141 C41 Ru1 128.6(2) .
C41 C141 H14A 109.5 .
C41 C141 H14B 109.5 .
H14A C141 H14B 109.5 .
C41 C141 H14C 109.5 .
H14A C141 H14C 109.5 .
H14B C141 H14C 109.5 .
C61 C51 C41 120.4(2) .
C61 C51 Ru1 69.51(13) .
C41 C51 Ru1 72.04(13) .
C61 C51 H51 119.8 .
C41 C51 H51 119.8 .
Ru1 C51 H51 131.4 .
C11 C61 C51 121.7(2) .
C11 C61 Ru1 72.76(14) .
C51 C61 Ru1 72.21(14) .
C11 C61 H61 119.2 .
C51 C61 H61 119.2 .
Ru1 C61 H61 128.1 .
C21A N11A C61A 118.65(19) .
C21A N11A Ru2 125.31(15) .
C61A N11A Ru2 114.91(14) .
O21A C21A N11A 120.98(19) .
O21A C21A C31A 117.90(19) .
N11A C21A C31A 121.1(2) .
C21A O21A Ru1 112.06(13) .
O31A C31A C41A 124.3(2) .
O31A C31A C21A 116.8(2) .
C41A C31A C21A 118.8(2) .
C31A O31A Ru1 112.38(13) .
C31A C41A C51A 119.2(2) .
C31A C41A H41A 120.4 .
C51A C41A H41A 120.4 .
C61A C51A C41A 119.6(2) .
C61A C51A H51A 120.2 .
C41A C51A H51A 120.2 .
C51A C61A N11A 122.5(2) .
C51A C61A H61A 118.7 .
N11A C61A H61A 118.7 .
O32A Ru2 O22A 78.97(6) .
O32A Ru2 N11A 83.98(7) .
O22A Ru2 N11A 86.81(6) .
O32A Ru2 C62 89.54(9) .
O22A Ru2 C62 136.67(8) .
N11A Ru2 C62 133.75(9) .
O32A Ru2 C22 137.47(8) .
O22A Ru2 C22 92.87(8) .
N11A Ru2 C22 137.69(8) .
C62 Ru2 C22 68.05(9) .
O32A Ru2 C52 103.59(9) .
O22A Ru2 C52 173.25(8) .
N11A Ru2 C52 99.62(9) .
C62 Ru2 C52 38.00(10) .
C22 Ru2 C52 81.02(10) .
O32A Ru2 C32 170.07(8) .
O22A Ru2 C32 108.62(9) .
N11A Ru2 C32 102.53(8) .
C62 Ru2 C32 80.54(10) .
C22 Ru2 C32 38.11(9) .
C52 Ru2 C32 68.16(11) .
O32A Ru2 C42 137.32(10) .
O22A Ru2 C42 141.65(9) .
N11A Ru2 C42 85.96(9) .
C62 Ru2 C42 68.55(10) .
C22 Ru2 C42 68.55(10) .
C52 Ru2 C42 38.05(11) .
C32 Ru2 C42 37.57(11) .
O32A Ru2 C12 103.77(8) .
O22A Ru2 C12 104.57(7) .
N11A Ru2 C12 167.17(8) .
C62 Ru2 C12 37.92(9) .
C22 Ru2 C12 37.72(9) .
C52 Ru2 C12 68.82(9) .
C32 Ru2 C12 68.52(9) .
C42 Ru2 C12 81.42(9) .
C22 C12 C62 116.7(2) .
C22 C12 C112 122.5(2) .
C62 C12 C112 120.8(2) .
C22 C12 Ru2 68.99(13) .
C62 C12 Ru2 68.77(13) .
C112 C12 Ru2 133.62(18) .
C12 C112 C212 113.9(2) .
C12 C112 C312 107.8(3) .
C212 C112 C312 111.5(3) .
C12 C112 H112 107.8 .
C212 C112 H112 107.8 .
C312 C112 H112 107.8 .
C112 C212 H21D 109.5 .
C112 C212 H21E 109.5 .
H21D C212 H21E 109.5 .
C112 C212 H21F 109.5 .
H21D C212 H21F 109.5 .
H21E C212 H21F 109.5 .
C112 C312 H31D 109.5 .
C112 C312 H31E 109.5 .
H31D C312 H31E 109.5 .
C112 C312 H31F 109.5 .
H31D C312 H31F 109.5 .
H31E C312 H31F 109.5 .
C12 C22 C32 121.8(2) .
C12 C22 Ru2 73.29(14) .
C32 C22 Ru2 71.66(14) .
C12 C22 H22 119.1 .
C32 C22 H22 119.1 .
Ru2 C22 H22 128.2 .
C42 C32 C22 120.5(2) .
C42 C32 Ru2 71.85(16) .
C22 C32 Ru2 70.23(14) .
C42 C32 H32 119.7 .
C22 C32 H32 119.7 .
Ru2 C32 H32 130.9 .
C32 C42 C52 118.8(2) .
C32 C42 C142 120.6(3) .
C52 C42 C142 120.5(3) .
C32 C42 Ru2 70.58(14) .
C52 C42 Ru2 70.06(14) .
C142 C42 Ru2 128.6(2) .
C42 C142 H14D 109.5 .
C42 C142 H14E 109.5 .
H14D C142 H14E 109.5 .
C42 C142 H14F 109.5 .
H14D C142 H14F 109.5 .
H14E C142 H14F 109.5 .
C62 C52 C42 119.8(2) .
C62 C52 Ru2 70.45(13) .
C42 C52 Ru2 71.89(14) .
C62 C52 H52 120.1 .
C42 C52 H52 120.1 .
Ru2 C52 H52 130.1 .
C52 C62 C12 122.3(2) .
C52 C62 Ru2 71.55(14) .
C12 C62 Ru2 73.31(13) .
C52 C62 H62 118.8 .
C12 C62 H62 118.8 .
Ru2 C62 H62 128.7 .
C22A N12A C62A 118.3(2) .
C22A N12A Ru3 125.80(16) .
C62A N12A Ru3 115.51(15) .
O22A C22A N12A 121.0(2) .
O22A C22A C32A 118.25(19) .
N12A C22A C32A 120.7(2) .
C22A O22A Ru2 111.67(13) .
O32A C32A C42A 124.1(2) .
O32A C32A C22A 116.1(2) .
C42A C32A C22A 119.8(2) .
C32A O32A Ru2 112.80(14) .
C32A C42A C52A 118.3(2) .
C32A C42A H42A 120.8 .
C52A C42A H42A 120.8 .
C62A C52A C42A 120.0(2) .
C62A C52A H52A 120.0 .
C42A C52A H52A 120.0 .
C52A C62A N12A 122.9(2) .
C52A C62A H62A 118.5 .
N12A C62A H62A 118.5 .
O33A Ru3 O23A 79.33(6) .
O33A Ru3 N12A 83.02(7) .
O23A Ru3 N12A 86.74(7) .
O33A Ru3 C63 89.69(8) .
O23A Ru3 C63 127.00(8) .
N12A Ru3 C63 143.54(9) .
O33A Ru3 C23 145.03(8) .
O23A Ru3 C23 92.79(7) .
N12A Ru3 C23 130.91(8) .
C63 Ru3 C23 67.90(9) .
O33A Ru3 C53 98.85(8) .
O23A Ru3 C53 165.69(9) .
N12A Ru3 C53 107.22(9) .
C63 Ru3 C53 38.71(10) .
C23 Ru3 C53 80.54(10) .
O33A Ru3 C33 166.60(8) .
O23A Ru3 C33 113.95(8) .
N12A Ru3 C33 99.00(8) .
C63 Ru3 C33 80.81(9) .
C23 Ru3 C33 37.80(9) .
C53 Ru3 C33 67.84(10) .
O33A Ru3 C13 108.50(8) .
O23A Ru3 C13 97.68(8) .
N12A Ru3 C13 168.20(8) .
C63 Ru3 C13 37.68(10) .
C23 Ru3 C13 38.31(9) .
C53 Ru3 C13 69.27(10) .
C33 Ru3 C13 69.21(9) .
O33A Ru3 C43 129.57(8) .
O23A Ru3 C43 149.77(8) .
N12A Ru3 C43 88.34(8) .
C63 Ru3 C43 69.12(9) .
C23 Ru3 C43 68.47(9) .
C53 Ru3 C43 37.66(10) .
C33 Ru3 C43 37.81(10) .
C13 Ru3 C43 82.34(9) .
C63 C13 C23 116.7(2) .
C63 C13 C113 123.7(2) .
C23 C13 C113 119.5(2) .
C63 C13 Ru3 69.87(14) .
C23 C13 Ru3 69.61(13) .
C113 C13 Ru3 128.11(16) .
C13 C113 C213 112.7(3) .
C13 C113 C313 110.3(2) .
C213 C113 C313 112.4(3) .
C13 C113 H113 107.0 .
C213 C113 H113 107.0 .
C313 C113 H113 107.0 .
C113 C213 H21G 109.5 .
C113 C213 H21H 109.5 .
H21G C213 H21H 109.5 .
C113 C213 H21I 109.5 .
H21G C213 H21I 109.5 .
H21H C213 H21I 109.5 .
C113 C313 H31G 109.5 .
C113 C313 H31H 109.5 .
H31G C313 H31H 109.5 .
C113 C313 H31I 109.5 .
H31G C313 H31I 109.5 .
H31H C313 H31I 109.5 .
C33 C23 C13 122.6(2) .
C33 C23 Ru3 72.25(14) .
C13 C23 Ru3 72.08(14) .
C33 C23 H23 118.7 .
C13 C23 H23 118.7 .
Ru3 C23 H23 129.6 .
C23 C33 C43 120.0(2) .
C23 C33 Ru3 69.96(13) .
C43 C33 Ru3 71.30(13) .
C23 C33 H33 120.0 .
C43 C33 H33 120.0 .
Ru3 C33 H33 131.5 .
C53 C43 C33 118.5(2) .
C53 C43 C143 121.2(3) .
C33 C43 C143 120.2(2) .
C53 C43 Ru3 70.04(13) .
C33 C43 Ru3 70.89(13) .
C143 C43 Ru3 127.69(17) .
C43 C143 H14G 109.5 .
C43 C143 H14H 109.5 .
H14G C143 H14H 109.5 .
C43 C143 H14I 109.5 .
H14G C143 H14I 109.5 .
H14H C143 H14I 109.5 .
C43 C53 C63 120.8(2) .
C43 C53 Ru3 72.30(13) .
C63 C53 Ru3 70.40(12) .
C43 C53 H53 119.6 .
C63 C53 H53 119.6 .
Ru3 C53 H53 130.3 .
C13 C63 C53 121.5(2) .
C13 C63 Ru3 72.45(13) .
C53 C63 Ru3 70.89(13) .
C13 C63 H63 119.2 .
C53 C63 H63 119.2 .
Ru3 C63 H63 130.1 .
C23A N13A C63A 118.3(2) .
C23A N13A Ru1 124.65(16) .
C63A N13A Ru1 116.79(15) .
O23A C23A N13A 120.8(2) .
O23A C23A C33A 118.21(19) .
N13A C23A C33A 121.0(2) .
C23A O23A Ru3 111.36(14) .
O33A C33A C43A 124.0(2) .
O33A C33A C23A 116.6(2) .
C43A C33A C23A 119.4(2) .
C33A O33A Ru3 112.49(14) .
C33A C43A C53A 118.8(2) .
C33A C43A H43A 120.6 .
C53A C43A H43A 120.6 .
C63A C53A C43A 119.7(2) .
C63A C53A H53A 120.2 .
C43A C53A H53A 120.2 .
C53A C63A N13A 122.9(2) .
C53A C63A H63A 118.6 .
N13A C63A H63A 118.6 .
C3 C1 C2 119.7(12) 2_665
C3 C1 C7 121.6(15) 2_665
C2 C1 C7 118.6(12) .
C3 C1 H1 120.1 2_665
C2 C1 H1 120.1 .
C7 C1 H1 1.5 .
C1 C7 H7A 109.5 .
C1 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C1 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C2 C1 122.6(9) .
C3 C2 H2 118.7 .
C1 C2 H2 118.7 .
C1 C3 C2 117.7(12) 2_665
C1 C3 H3 121.2 2_665
C2 C3 H3 121.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O31A 2.0519(15) .
Ru1 O21A 2.0704(15) .
Ru1 N13A 2.128(2) .
Ru1 C61 2.134(2) .
Ru1 C21 2.148(3) .
Ru1 C51 2.169(2) .
Ru1 C11 2.181(3) .
Ru1 C31 2.182(2) .
Ru1 C41 2.194(2) .
C11 C61 1.410(4) .
C11 C21 1.416(4) .
C11 C111 1.516(4) .
C111 C211 1.498(5) .
C111 C311 1.536(5) .
C111 H111 1.0000 .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C21 C31 1.402(4) .
C21 H21 0.9500 .
C31 C41 1.404(4) .
C31 H31 0.9500 .
C41 C51 1.415(4) .
C41 C141 1.495(4) .
C141 H14A 0.9800 .
C141 H14B 0.9800 .
C141 H14C 0.9800 .
C51 C61 1.411(4) .
C51 H51 0.9500 .
C61 H61 0.9500 .
N11A C21A 1.340(3) .
N11A C61A 1.367(3) .
N11A Ru2 2.1306(18) .
C21A O21A 1.297(3) .
C21A C31A 1.441(3) .
C31A O31A 1.327(3) .
C31A C41A 1.364(3) .
C41A C51A 1.402(3) .
C41A H41A 0.9500 .
C51A C61A 1.361(3) .
C51A H51A 0.9500 .
C61A H61A 0.9500 .
Ru2 O32A 2.0514(17) .
Ru2 O22A 2.0889(14) .
Ru2 C62 2.151(2) .
Ru2 C22 2.154(2) .
Ru2 C52 2.165(2) .
Ru2 C32 2.173(3) .
Ru2 C42 2.189(2) .
Ru2 C12 2.210(2) .
C12 C22 1.412(3) .
C12 C62 1.418(4) .
C12 C112 1.501(3) .
C112 C212 1.512(4) .
C112 C312 1.538(4) .
C112 H112 1.0000 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C22 C32 1.413(3) .
C22 H22 0.9500 .
C32 C42 1.405(4) .
C32 H32 0.9500 .
C42 C52 1.420(4) .
C42 C142 1.498(4) .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C52 C62 1.405(4) .
C52 H52 0.9500 .
C62 H62 0.9500 .
N12A C22A 1.349(3) .
N12A C62A 1.368(3) .
N12A Ru3 2.137(2) .
C22A O22A 1.298(3) .
C22A C32A 1.432(3) .
C32A O32A 1.334(3) .
C32A C42A 1.368(4) .
C42A C52A 1.401(4) .
C42A H42A 0.9500 .
C52A C62A 1.356(4) .
C52A H52A 0.9500 .
C62A H62A 0.9500 .
Ru3 O33A 2.0538(17) .
Ru3 O23A 2.0880(15) .
Ru3 C63 2.156(2) .
Ru3 C23 2.157(2) .
Ru3 C53 2.163(2) .
Ru3 C33 2.187(2) .
Ru3 C13 2.190(2) .
Ru3 C43 2.192(2) .
C13 C63 1.404(4) .
C13 C23 1.426(3) .
C13 C113 1.512(3) .
C113 C213 1.517(4) .
C113 C313 1.528(4) .
C113 H113 1.0000 .
C213 H21G 0.9800 .
C213 H21H 0.9800 .
C213 H21I 0.9800 .
C313 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C23 C33 1.407(3) .
C23 H23 0.9500 .
C33 C43 1.419(4) .
C33 H33 0.9500 .
C43 C53 1.406(4) .
C43 C143 1.499(4) .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C53 C63 1.431(4) .
C53 H53 0.9500 .
C63 H63 0.9500 .
N13A C23A 1.345(3) .
N13A C63A 1.363(3) .
C23A O23A 1.303(3) .
C23A C33A 1.431(3) .
C33A O33A 1.331(3) .
C33A C43A 1.365(4) .
C43A C53A 1.397(4) .
C43A H43A 0.9500 .
C53A C63A 1.359(4) .
C53A H53A 0.9500 .
C63A H63A 0.9500 .
C1 C3 1.377(11) 2_665
C1 C2 1.409(13) .
C1 C7 1.465(18) .
C1 H1 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C2 C3 1.406(14) .
C2 H2 0.9500 .
C3 C1 1.377(11) 2_665
C3 H3 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O31A Ru1 C11 C61 71.45(15) . .
O21A Ru1 C11 C61 153.70(14) . .
N13A Ru1 C11 C61 -49.1(5) . .
C21 Ru1 C11 C61 -130.9(2) . .
C51 Ru1 C11 C61 -29.25(15) . .
C31 Ru1 C11 C61 -102.54(16) . .
C41 Ru1 C11 C61 -66.15(16) . .
O31A Ru1 C11 C21 -157.64(14) . .
O21A Ru1 C11 C21 -75.40(15) . .
N13A Ru1 C11 C21 81.8(5) . .
C61 Ru1 C11 C21 130.9(2) . .
C51 Ru1 C11 C21 101.66(17) . .
C31 Ru1 C11 C21 28.36(15) . .
C41 Ru1 C11 C21 64.76(16) . .
O31A Ru1 C11 C111 -45.2(3) . .
O21A Ru1 C11 C111 37.1(3) . .
N13A Ru1 C11 C111 -165.7(4) . .
C61 Ru1 C11 C111 -116.6(3) . .
C21 Ru1 C11 C111 112.5(3) . .
C51 Ru1 C11 C111 -145.9(3) . .
C31 Ru1 C11 C111 140.8(3) . .
C41 Ru1 C11 C111 177.2(3) . .
C61 C11 C111 C211 -45.7(4) . .
C21 C11 C111 C211 132.0(3) . .
Ru1 C11 C111 C211 44.2(4) . .
C61 C11 C111 C311 79.0(4) . .
C21 C11 C111 C311 -103.3(4) . .
Ru1 C11 C111 C311 168.9(3) . .
C61 C11 C21 C31 -2.4(4) . .
C111 C11 C21 C31 179.7(3) . .
Ru1 C11 C21 C31 -54.7(2) . .
C61 C11 C21 Ru1 52.2(2) . .
C111 C11 C21 Ru1 -125.6(2) . .
O31A Ru1 C21 C31 166.19(12) . .
O21A Ru1 C21 C31 -117.01(14) . .
N13A Ru1 C21 C31 -31.0(2) . .
C61 Ru1 C21 C31 103.52(16) . .
C51 Ru1 C21 C31 65.67(15) . .
C11 Ru1 C21 C31 133.6(2) . .
C41 Ru1 C21 C31 28.37(14) . .
O31A Ru1 C21 C11 32.55(19) . .
O21A Ru1 C21 C11 109.35(14) . .
N13A Ru1 C21 C11 -164.63(13) . .
C61 Ru1 C21 C11 -30.12(15) . .
C51 Ru1 C21 C11 -67.97(15) . .
C31 Ru1 C21 C11 -133.6(2) . .
C41 Ru1 C21 C11 -105.27(16) . .
C11 C21 C31 C41 1.6(4) . .
Ru1 C21 C31 C41 -53.0(2) . .
C11 C21 C31 Ru1 54.6(2) . .
O31A Ru1 C31 C21 -61.8(5) . .
O21A Ru1 C31 C21 68.86(15) . .
N13A Ru1 C31 C21 159.69(14) . .
C61 Ru1 C31 C21 -66.26(15) . .
C51 Ru1 C31 C21 -103.75(16) . .
C11 Ru1 C31 C21 -28.65(14) . .
C41 Ru1 C31 C21 -133.5(2) . .
O31A Ru1 C31 C41 71.7(5) . .
O21A Ru1 C31 C41 -157.68(14) . .
N13A Ru1 C31 C41 -66.85(16) . .
C61 Ru1 C31 C41 67.20(16) . .
C21 Ru1 C31 C41 133.5(2) . .
C51 Ru1 C31 C41 29.71(15) . .
C11 Ru1 C31 C41 104.80(17) . .
C21 C31 C41 C51 -1.0(4) . .
Ru1 C31 C41 C51 -53.2(2) . .
C21 C31 C41 C141 176.3(3) . .
Ru1 C31 C41 C141 124.2(3) . .
C21 C31 C41 Ru1 52.1(2) . .
O31A Ru1 C41 C31 -164.55(14) . .
O21A Ru1 C41 C31 34.8(2) . .
N13A Ru1 C41 C31 117.29(16) . .
C61 Ru1 C41 C31 -102.86(18) . .
C21 Ru1 C41 C31 -28.61(16) . .
C51 Ru1 C41 C31 -131.6(2) . .
C11 Ru1 C41 C31 -65.65(16) . .
O31A Ru1 C41 C51 -32.9(2) . .
O21A Ru1 C41 C51 166.46(14) . .
N13A Ru1 C41 C51 -111.08(17) . .
C61 Ru1 C41 C51 28.78(17) . .
C21 Ru1 C41 C51 103.02(18) . .
C11 Ru1 C41 C51 65.99(17) . .
C31 Ru1 C41 C51 131.6(2) . .
O31A Ru1 C41 C141 81.5(3) . .
O21A Ru1 C41 C141 -79.1(3) . .
N13A Ru1 C41 C141 3.3(3) . .
C61 Ru1 C41 C141 143.2(3) . .
C21 Ru1 C41 C141 -142.6(3) . .
C51 Ru1 C41 C141 114.4(4) . .
C11 Ru1 C41 C141 -179.6(3) . .
C31 Ru1 C41 C141 -114.0(3) . .
C31 C41 C51 C61 1.5(4) . .
C141 C41 C51 C61 -175.8(3) . .
Ru1 C41 C51 C61 -52.0(2) . .
C31 C41 C51 Ru1 53.5(2) . .
C141 C41 C51 Ru1 -123.8(3) . .
O31A Ru1 C51 C61 -68.48(17) . .
O21A Ru1 C51 C61 48.7(6) . .
N13A Ru1 C51 C61 -154.33(15) . .
C21 Ru1 C51 C61 67.00(17) . .
C11 Ru1 C51 C61 29.13(16) . .
C31 Ru1 C51 C61 104.10(18) . .
C41 Ru1 C51 C61 133.5(2) . .
O31A Ru1 C51 C41 158.03(16) . .
O21A Ru1 C51 C41 -84.8(6) . .
N13A Ru1 C51 C41 72.18(17) . .
C61 Ru1 C51 C41 -133.5(2) . .
C21 Ru1 C51 C41 -66.49(17) . .
C11 Ru1 C51 C41 -104.36(18) . .
C31 Ru1 C51 C41 -29.39(17) . .
C21 C11 C61 C51 2.9(4) . .
C111 C11 C61 C51 -179.3(3) . .
Ru1 C11 C61 C51 55.4(2) . .
C21 C11 C61 Ru1 -52.5(2) . .
C111 C11 C61 Ru1 125.3(3) . .
C41 C51 C61 C11 -2.6(4) . .
Ru1 C51 C61 C11 -55.7(2) . .
C41 C51 C61 Ru1 53.1(2) . .
O31A Ru1 C61 C11 -111.90(15) . .
O21A Ru1 C61 C11 -38.17(19) . .
N13A Ru1 C61 C11 169.31(13) . .
C21 Ru1 C61 C11 30.17(15) . .
C51 Ru1 C61 C11 132.6(2) . .
C31 Ru1 C61 C11 67.26(16) . .
C41 Ru1 C61 C11 104.12(17) . .
O31A Ru1 C61 C51 115.50(16) . .
O21A Ru1 C61 C51 -170.76(14) . .
N13A Ru1 C61 C51 36.7(2) . .
C21 Ru1 C61 C51 -102.43(17) . .
C11 Ru1 C61 C51 -132.6(2) . .
C31 Ru1 C61 C51 -65.34(17) . .
C41 Ru1 C61 C51 -28.47(16) . .
C61A N11A C21A O21A -173.7(2) . .
Ru2 N11A C21A O21A -6.5(3) . .
C61A N11A C21A C31A 3.2(3) . .
Ru2 N11A C21A C31A 170.41(16) . .
N11A C21A O21A Ru1 -173.20(16) . .
C31A C21A O21A Ru1 9.8(2) . .
O31A Ru1 O21A C21A -8.76(14) . .
N13A Ru1 O21A C21A 75.02(15) . .
C61 Ru1 O21A C21A -85.82(18) . .
C21 Ru1 O21A C21A -145.61(15) . .
C51 Ru1 O21A C21A -127.6(5) . .
C11 Ru1 O21A C21A -108.86(15) . .
C31 Ru1 O21A C21A 179.54(15) . .
C41 Ru1 O21A C21A 158.24(17) . .
O21A C21A C31A O31A -4.6(3) . .
N11A C21A C31A O31A 178.4(2) . .
O21A C21A C31A C41A 172.0(2) . .
N11A C21A C31A C41A -5.0(3) . .
C41A C31A O31A Ru1 -179.6(2) . .
C21A C31A O31A Ru1 -3.3(3) . .
O21A Ru1 O31A C31A 6.34(15) . .
N13A Ru1 O31A C31A -81.16(16) . .
C61 Ru1 O31A C31A 143.38(17) . .
C21 Ru1 O31A C31A 87.67(19) . .
C51 Ru1 O31A C31A 178.59(17) . .
C11 Ru1 O31A C31A 107.54(17) . .
C31 Ru1 O31A C31A 139.0(5) . .
C41 Ru1 O31A C31A -161.30(16) . .
O31A C31A C41A C51A 179.1(2) . .
C21A C31A C41A C51A 2.8(4) . .
C31A C41A C51A C61A 0.9(4) . .
C41A C51A C61A N11A -2.8(4) . .
C21A N11A C61A C51A 0.7(4) . .
Ru2 N11A C61A C51A -167.8(2) . .
C21A N11A Ru2 O32A 138.08(18) . .
C61A N11A Ru2 O32A -54.29(17) . .
C21A N11A Ru2 O22A 58.85(18) . .
C61A N11A Ru2 O22A -133.52(17) . .
C21A N11A Ru2 C62 -138.35(18) . .
C61A N11A Ru2 C62 29.3(2) . .
C21A N11A Ru2 C22 -31.9(2) . .
C61A N11A Ru2 C22 135.71(17) . .
C21A N11A Ru2 C52 -119.11(19) . .
C61A N11A Ru2 C52 48.52(19) . .
C21A N11A Ru2 C32 -49.52(19) . .
C61A N11A Ru2 C32 118.11(18) . .
C21A N11A Ru2 C42 -83.46(19) . .
C61A N11A Ru2 C42 84.17(18) . .
C21A N11A Ru2 C12 -94.0(4) . .
C61A N11A Ru2 C12 73.6(4) . .
O32A Ru2 C12 C22 -157.40(13) . .
O22A Ru2 C12 C22 -75.45(14) . .
N11A Ru2 C12 C22 76.5(4) . .
C62 Ru2 C12 C22 131.7(2) . .
C52 Ru2 C12 C22 103.13(16) . .
C32 Ru2 C12 C22 29.16(14) . .
C42 Ru2 C12 C22 65.84(15) . .
O32A Ru2 C12 C62 70.86(16) . .
O22A Ru2 C12 C62 152.81(14) . .
N11A Ru2 C12 C62 -55.3(4) . .
C22 Ru2 C12 C62 -131.7(2) . .
C52 Ru2 C12 C62 -28.61(16) . .
C32 Ru2 C12 C62 -102.58(17) . .
C42 Ru2 C12 C62 -65.90(17) . .
O32A Ru2 C12 C112 -42.0(3) . .
O22A Ru2 C12 C112 40.0(3) . .
N11A Ru2 C12 C112 -168.1(3) . .
C62 Ru2 C12 C112 -112.8(3) . .
C22 Ru2 C12 C112 115.4(3) . .
C52 Ru2 C12 C112 -141.4(3) . .
C32 Ru2 C12 C112 144.6(3) . .
C42 Ru2 C12 C112 -178.7(3) . .
C22 C12 C112 C212 38.9(4) . .
C62 C12 C112 C212 -141.4(3) . .
Ru2 C12 C112 C212 -52.2(4) . .
C22 C12 C112 C312 -85.3(3) . .
C62 C12 C112 C312 94.4(3) . .
Ru2 C12 C112 C312 -176.5(2) . .
C62 C12 C22 C32 -4.0(3) . .
C112 C12 C22 C32 175.7(2) . .
Ru2 C12 C22 C32 -55.1(2) . .
C62 C12 C22 Ru2 51.14(19) . .
C112 C12 C22 Ru2 -129.2(2) . .
O32A Ru2 C22 C12 33.51(19) . .
O22A Ru2 C22 C12 110.29(13) . .
N11A Ru2 C22 C12 -161.29(13) . .
C62 Ru2 C22 C12 -29.63(14) . .
C52 Ru2 C22 C12 -66.84(15) . .
C32 Ru2 C22 C12 -132.7(2) . .
C42 Ru2 C22 C12 -104.24(16) . .
O32A Ru2 C22 C32 166.23(13) . .
O22A Ru2 C22 C32 -116.99(14) . .
N11A Ru2 C22 C32 -28.57(19) . .
C62 Ru2 C22 C32 103.09(16) . .
C52 Ru2 C22 C32 65.88(16) . .
C42 Ru2 C22 C32 28.48(15) . .
C12 Ru2 C22 C32 132.7(2) . .
C12 C22 C32 C42 2.4(4) . .
Ru2 C22 C32 C42 -53.4(2) . .
C12 C22 C32 Ru2 55.8(2) . .
O32A Ru2 C32 C42 64.3(5) . .
O22A Ru2 C32 C42 -156.82(14) . .
N11A Ru2 C32 C42 -65.97(15) . .
C62 Ru2 C32 C42 66.95(16) . .
C22 Ru2 C32 C42 133.3(2) . .
C52 Ru2 C32 C42 29.50(15) . .
C12 Ru2 C32 C42 104.40(16) . .
O32A Ru2 C32 C22 -69.0(5) . .
O22A Ru2 C32 C22 69.89(14) . .
N11A Ru2 C32 C22 160.74(13) . .
C62 Ru2 C32 C22 -66.33(15) . .
C52 Ru2 C32 C22 -103.78(16) . .
C42 Ru2 C32 C22 -133.3(2) . .
C12 Ru2 C32 C22 -28.89(13) . .
C22 C32 C42 C52 0.0(4) . .
Ru2 C32 C42 C52 -52.7(2) . .
C22 C32 C42 C142 176.7(2) . .
Ru2 C32 C42 C142 124.0(3) . .
C22 C32 C42 Ru2 52.7(2) . .
O32A Ru2 C42 C32 -166.75(13) . .
O22A Ru2 C42 C32 37.0(2) . .
N11A Ru2 C42 C32 116.64(15) . .
C62 Ru2 C42 C32 -102.78(16) . .
C22 Ru2 C42 C32 -28.86(14) . .
C52 Ru2 C42 C32 -132.1(2) . .
C12 Ru2 C42 C32 -65.71(15) . .
O32A Ru2 C42 C52 -34.6(2) . .
O22A Ru2 C42 C52 169.09(13) . .
N11A Ru2 C42 C52 -111.22(16) . .
C62 Ru2 C42 C52 29.36(15) . .
C22 Ru2 C42 C52 103.27(17) . .
C32 Ru2 C42 C52 132.1(2) . .
C12 Ru2 C42 C52 66.42(16) . .
O32A Ru2 C42 C142 79.0(3) . .
O22A Ru2 C42 C142 -77.2(4) . .
N11A Ru2 C42 C142 2.4(3) . .
C62 Ru2 C42 C142 143.0(3) . .
C22 Ru2 C42 C142 -143.1(3) . .
C52 Ru2 C42 C142 113.7(4) . .
C32 Ru2 C42 C142 -114.2(4) . .
C12 Ru2 C42 C142 -179.9(3) . .
C32 C42 C52 C62 -0.7(4) . .
C142 C42 C52 C62 -177.4(2) . .
Ru2 C42 C52 C62 -53.6(2) . .
C32 C42 C52 Ru2 52.9(2) . .
C142 C42 C52 Ru2 -123.8(3) . .
O32A Ru2 C52 C62 -71.17(17) . .
O22A Ru2 C52 C62 40.4(9) . .
N11A Ru2 C52 C62 -157.24(16) . .
C22 Ru2 C52 C62 65.66(16) . .
C32 Ru2 C52 C62 103.02(17) . .
C42 Ru2 C52 C62 132.2(2) . .
C12 Ru2 C52 C62 28.55(16) . .
O32A Ru2 C52 C42 156.66(15) . .
O22A Ru2 C52 C42 -91.8(8) . .
N11A Ru2 C52 C42 70.59(17) . .
C62 Ru2 C52 C42 -132.2(2) . .
C22 Ru2 C52 C42 -66.51(16) . .
C32 Ru2 C52 C42 -29.15(16) . .
C12 Ru2 C52 C42 -103.62(18) . .
C42 C52 C62 C12 -1.0(4) . .
Ru2 C52 C62 C12 -55.3(2) . .
C42 C52 C62 Ru2 54.3(2) . .
C22 C12 C62 C52 3.3(3) . .
C112 C12 C62 C52 -176.4(2) . .
Ru2 C12 C62 C52 54.5(2) . .
C22 C12 C62 Ru2 -51.24(19) . .
C112 C12 C62 Ru2 129.1(2) . .
O32A Ru2 C62 C52 113.07(16) . .
O22A Ru2 C62 C52 -173.63(15) . .
N11A Ru2 C62 C52 31.9(2) . .
C22 Ru2 C62 C52 -104.02(18) . .
C32 Ru2 C62 C52 -66.47(17) . .
C42 Ru2 C62 C52 -29.40(17) . .
C12 Ru2 C62 C52 -133.5(2) . .
O32A Ru2 C62 C12 -113.42(15) . .
O22A Ru2 C62 C12 -40.1(2) . .
N11A Ru2 C62 C12 165.37(13) . .
C22 Ru2 C62 C12 29.49(15) . .
C52 Ru2 C62 C12 133.5(2) . .
C32 Ru2 C62 C12 67.03(16) . .
C42 Ru2 C62 C12 104.11(18) . .
C62A N12A C22A O22A -177.56(19) . .
Ru3 N12A C22A O22A -5.4(3) . .
C62A N12A C22A C32A 0.2(3) . .
Ru3 N12A C22A C32A 172.35(14) . .
N12A C22A O22A Ru2 -170.70(15) . .
C32A C22A O22A Ru2 11.5(2) . .
O32A Ru2 O22A C22A -12.87(13) . .
N11A Ru2 O22A C22A 71.61(14) . .
C62 Ru2 O22A C22A -90.24(17) . .
C22 Ru2 O22A C22A -150.76(14) . .
C52 Ru2 O22A C22A -125.8(8) . .
C32 Ru2 O22A C22A 173.77(14) . .
C42 Ru2 O22A C22A 151.01(16) . .
C12 Ru2 O22A C22A -114.40(14) . .
O22A C22A C32A O32A -0.9(3) . .
N12A C22A C32A O32A -178.74(18) . .
O22A C22A C32A C42A 176.52(19) . .
N12A C22A C32A C42A -1.3(3) . .
C42A C32A O32A Ru2 172.22(18) . .
C22A C32A O32A Ru2 -10.4(2) . .
O22A Ru2 O32A C32A 12.46(13) . .
N11A Ru2 O32A C32A -75.46(14) . .
C62 Ru2 O32A C32A 150.42(15) . .
C22 Ru2 O32A C32A 94.59(17) . .
C52 Ru2 O32A C32A -173.93(15) . .
C32 Ru2 O32A C32A 153.0(5) . .
C42 Ru2 O32A C32A -152.82(15) . .
C12 Ru2 O32A C32A 114.93(15) . .
O32A C32A C42A C52A 178.4(2) . .
C22A C32A C42A C52A 1.2(3) . .
C32A C42A C52A C62A 0.0(4) . .
C42A C52A C62A N12A -1.1(4) . .
C22A N12A C62A C52A 1.0(3) . .
Ru3 N12A C62A C52A -171.9(2) . .
C22A N12A Ru3 O33A 140.79(17) . .
C62A N12A Ru3 O33A -46.85(16) . .
C22A N12A Ru3 O23A 61.15(17) . .
C62A N12A Ru3 O23A -126.49(16) . .
C22A N12A Ru3 C63 -139.28(18) . .
C62A N12A Ru3 C63 33.1(2) . .
C22A N12A Ru3 C23 -29.7(2) . .
C62A N12A Ru3 C23 142.64(16) . .
C22A N12A Ru3 C53 -122.07(18) . .
C62A N12A Ru3 C53 50.30(18) . .
C22A N12A Ru3 C33 -52.59(18) . .
C62A N12A Ru3 C33 119.77(16) . .
C22A N12A Ru3 C13 -51.3(5) . .
C62A N12A Ru3 C13 121.1(4) . .
C22A N12A Ru3 C43 -89.01(18) . .
C62A N12A Ru3 C43 83.36(17) . .
O33A Ru3 C13 C63 63.73(15) . .
O23A Ru3 C13 C63 144.99(14) . .
N12A Ru3 C13 C63 -103.6(4) . .
C23 Ru3 C13 C63 -130.2(2) . .
C53 Ru3 C13 C63 -28.96(14) . .
C33 Ru3 C13 C63 -102.24(15) . .
C43 Ru3 C13 C63 -65.52(15) . .
O33A Ru3 C13 C23 -166.03(12) . .
O23A Ru3 C13 C23 -84.76(13) . .
N12A Ru3 C13 C23 26.6(5) . .
C63 Ru3 C13 C23 130.2(2) . .
C53 Ru3 C13 C23 101.29(15) . .
C33 Ru3 C13 C23 28.00(13) . .
C43 Ru3 C13 C23 64.72(14) . .
O33A Ru3 C13 C113 -53.9(2) . .
O23A Ru3 C13 C113 27.3(2) . .
N12A Ru3 C13 C113 138.7(3) . .
C63 Ru3 C13 C113 -117.7(3) . .
C23 Ru3 C13 C113 112.1(3) . .
C53 Ru3 C13 C113 -146.6(3) . .
C33 Ru3 C13 C113 140.1(2) . .
C43 Ru3 C13 C113 176.8(2) . .
C63 C13 C113 C213 -28.8(3) . .
C23 C13 C113 C213 147.3(2) . .
Ru3 C13 C113 C213 61.0(3) . .
C63 C13 C113 C313 97.6(3) . .
C23 C13 C113 C313 -86.2(3) . .
Ru3 C13 C113 C313 -172.5(2) . .
C63 C13 C23 C33 -0.7(3) . .
C113 C13 C23 C33 -177.2(2) . .
Ru3 C13 C23 C33 -54.1(2) . .
C63 C13 C23 Ru3 53.31(19) . .
C113 C13 C23 Ru3 -123.1(2) . .
O33A Ru3 C23 C33 157.81(13) . .
O23A Ru3 C23 C33 -126.89(13) . .
N12A Ru3 C23 C33 -38.79(17) . .
C63 Ru3 C23 C33 104.02(15) . .
C53 Ru3 C23 C33 65.85(14) . .
C13 Ru3 C23 C33 134.3(2) . .
C43 Ru3 C23 C33 28.70(13) . .
O33A Ru3 C23 C13 23.5(2) . .
O23A Ru3 C23 C13 98.85(13) . .
N12A Ru3 C23 C13 -173.04(12) . .
C63 Ru3 C23 C13 -30.24(13) . .
C53 Ru3 C23 C13 -68.40(14) . .
C33 Ru3 C23 C13 -134.3(2) . .
C43 Ru3 C23 C13 -105.56(15) . .
C13 C23 C33 C43 1.2(3) . .
Ru3 C23 C33 C43 -52.82(19) . .
C13 C23 C33 Ru3 54.0(2) . .
O33A Ru3 C33 C23 -111.0(4) . .
O23A Ru3 C33 C23 60.94(14) . .
N12A Ru3 C33 C23 151.36(13) . .
C63 Ru3 C33 C23 -65.59(14) . .
C53 Ru3 C33 C23 -103.62(15) . .
C13 Ru3 C33 C23 -28.35(13) . .
C43 Ru3 C33 C23 -133.2(2) . .
O33A Ru3 C33 C43 22.3(4) . .
O23A Ru3 C33 C43 -165.83(13) . .
N12A Ru3 C33 C43 -75.42(14) . .
C63 Ru3 C33 C43 67.64(15) . .
C23 Ru3 C33 C43 133.2(2) . .
C53 Ru3 C33 C43 29.60(14) . .
C13 Ru3 C33 C43 104.87(15) . .
C23 C33 C43 C53 -1.0(3) . .
Ru3 C33 C43 C53 -53.20(19) . .
C23 C33 C43 C143 175.4(2) . .
Ru3 C33 C43 C143 123.2(2) . .
C23 C33 C43 Ru3 52.20(19) . .
O33A Ru3 C43 C53 -41.9(2) . .
O23A Ru3 C43 C53 157.89(16) . .
N12A Ru3 C43 C53 -121.48(16) . .
C63 Ru3 C43 C53 29.23(16) . .
C23 Ru3 C43 C53 102.82(17) . .
C33 Ru3 C43 C53 131.5(2) . .
C13 Ru3 C43 C53 65.77(17) . .
O33A Ru3 C43 C33 -173.46(12) . .
O23A Ru3 C43 C33 26.4(2) . .
N12A Ru3 C43 C33 107.00(14) . .
C63 Ru3 C43 C33 -102.28(16) . .
C23 Ru3 C43 C33 -28.69(13) . .
C53 Ru3 C43 C33 -131.5(2) . .
C13 Ru3 C43 C33 -65.74(14) . .
O33A Ru3 C43 C143 72.7(3) . .
O23A Ru3 C43 C143 -87.5(3) . .
N12A Ru3 C43 C143 -6.9(2) . .
C63 Ru3 C43 C143 143.8(3) . .
C23 Ru3 C43 C143 -142.6(3) . .
C53 Ru3 C43 C143 114.6(3) . .
C33 Ru3 C43 C143 -113.9(3) . .
C13 Ru3 C43 C143 -179.6(3) . .
C33 C43 C53 C63 0.5(3) . .
C143 C43 C53 C63 -175.8(2) . .
Ru3 C43 C53 C63 -53.1(2) . .
C33 C43 C53 Ru3 53.61(19) . .
C143 C43 C53 Ru3 -122.7(2) . .
O33A Ru3 C53 C43 148.57(16) . .
O23A Ru3 C53 C43 -129.9(3) . .
N12A Ru3 C53 C43 63.18(17) . .
C63 Ru3 C53 C43 -133.2(2) . .
C23 Ru3 C53 C43 -66.86(16) . .
C33 Ru3 C53 C43 -29.72(15) . .
C13 Ru3 C53 C43 -104.91(18) . .
O33A Ru3 C53 C63 -78.28(16) . .
O23A Ru3 C53 C63 3.2(4) . .
N12A Ru3 C53 C63 -163.67(15) . .
C23 Ru3 C53 C63 66.29(16) . .
C33 Ru3 C53 C63 103.43(17) . .
C13 Ru3 C53 C63 28.24(15) . .
C43 Ru3 C53 C63 133.2(2) . .
C23 C13 C63 C53 0.2(3) . .
C113 C13 C63 C53 176.4(2) . .
Ru3 C13 C63 C53 53.4(2) . .
C23 C13 C63 Ru3 -53.18(18) . .
C113 C13 C63 Ru3 123.1(2) . .
C43 C53 C63 C13 -0.1(4) . .
Ru3 C53 C63 C13 -54.1(2) . .
C43 C53 C63 Ru3 54.0(2) . .
O33A Ru3 C63 C13 -121.75(14) . .
O23A Ru3 C63 C13 -45.39(17) . .
N12A Ru3 C63 C13 160.47(13) . .
C23 Ru3 C63 C13 30.71(14) . .
C53 Ru3 C63 C13 133.6(2) . .
C33 Ru3 C63 C13 67.75(15) . .
C43 Ru3 C63 C13 105.11(16) . .
O33A Ru3 C63 C53 104.65(16) . .
O23A Ru3 C63 C53 -179.00(13) . .
N12A Ru3 C63 C53 26.9(2) . .
C23 Ru3 C63 C53 -102.90(17) . .
C33 Ru3 C63 C53 -65.86(16) . .
C13 Ru3 C63 C53 -133.6(2) . .
C43 Ru3 C63 C53 -28.50(16) . .
O31A Ru1 N13A C23A 139.60(18) . .
O21A Ru1 N13A C23A 59.34(18) . .
C61 Ru1 N13A C23A -139.51(18) . .
C21 Ru1 N13A C23A -28.5(2) . .
C51 Ru1 N13A C23A -117.30(19) . .
C11 Ru1 N13A C23A -98.5(5) . .
C31 Ru1 N13A C23A -47.57(19) . .
C41 Ru1 N13A C23A -81.55(19) . .
O31A Ru1 N13A C63A -46.17(17) . .
O21A Ru1 N13A C63A -126.44(18) . .
C61 Ru1 N13A C63A 34.7(2) . .
C21 Ru1 N13A C63A 145.70(18) . .
C51 Ru1 N13A C63A 56.92(19) . .
C11 Ru1 N13A C63A 75.8(5) . .
C31 Ru1 N13A C63A 126.65(18) . .
C41 Ru1 N13A C63A 92.67(19) . .
C63A N13A C23A O23A -177.0(2) . .
Ru1 N13A C23A O23A -2.9(3) . .
C63A N13A C23A C33A 0.2(3) . .
Ru1 N13A C23A C33A 174.32(16) . .
N13A C23A O23A Ru3 -170.87(16) . .
C33A C23A O23A Ru3 11.9(2) . .
O33A Ru3 O23A C23A -12.38(14) . .
N12A Ru3 O23A C23A 71.12(15) . .
C63 Ru3 O23A C23A -93.82(17) . .
C23 Ru3 O23A C23A -158.04(15) . .
C53 Ru3 O23A C23A -96.4(4) . .
C33 Ru3 O23A C23A 169.52(14) . .
C13 Ru3 O23A C23A -119.87(15) . .
C43 Ru3 O23A C23A 152.18(17) . .
O23A C23A C33A O33A -2.5(3) . .
N13A C23A C33A O33A -179.7(2) . .
O23A C23A C33A C43A 175.6(2) . .
N13A C23A C33A C43A -1.6(4) . .
C43A C33A O33A Ru3 173.4(2) . .
C23A C33A O33A Ru3 -8.5(3) . .
O23A Ru3 O33A C33A 11.17(16) . .
N12A Ru3 O33A C33A -76.81(16) . .
C63 Ru3 O33A C33A 139.01(17) . .
C23 Ru3 O33A C33A 90.63(19) . .
C53 Ru3 O33A C33A 176.77(17) . .
C33 Ru3 O33A C33A -176.4(3) . .
C13 Ru3 O33A C33A 105.77(17) . .
C43 Ru3 O33A C33A -158.82(16) . .
O33A C33A C43A C53A 179.6(3) . .
C23A C33A C43A C53A 1.7(4) . .
C33A C43A C53A C63A -0.4(4) . .
C43A C53A C63A N13A -1.1(4) . .
C23A N13A C63A C53A 1.2(4) . .
Ru1 N13A C63A C53A -173.4(2) . .
C3 C1 C2 C3 1.5(14) 2_665 .
C7 C1 C2 C3 -178.3(10) . .
C1 C2 C3 C1 -1.5(14) . 2_665
