# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rut2k
_database_code_depnum_ccdc_archive 'CCDC 1472260'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

#=====================================================================

# 5. Chemical Data

_chemical_formula_iupac          'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_moiety         'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_sum            'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_weight         1732.12
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'
B B 0.0013 0.0007 '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'
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'

#==========================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.515(5)
_cell_length_b                   14.999(5)
_cell_length_c                   15.692(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.150(5)
_cell_angle_gamma                90.00
_cell_volume                     3396.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4956
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.30
_cell_special_details            
;
?  # Insert any comments here.
;

_exptl_crystal_description       prisms
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17

_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.879

#==========================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
The first 50 frames were rescanned at the end of data collection to
evaluate any possible decay phenomenon.  Since it was judged to be
negligible, no decay correction was applied to the data.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         NONE
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            33103
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             6158
_reflns_number_gt                4727
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material  
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;


#=========================================================================

# 8. Refinement Data

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0272P)²+5.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00096(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6158
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.484

#=========================================================================
# 9. Atomic Coordinates and Displacement Parameters

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 0.30118(2) 0.10389(2) 0.87199(2) 0.01022(11) Uani 1 1 d . . .
Ru2 Ru 0.5000 0.0000 1.0000 0.01009(13) Uani 1 2 d S . .
F1 F 0.3577(3) 0.0755(3) 0.4286(2) 0.0705(12) Uani 1 1 d . . .
F2A F 0.3464(12) 0.2179(17) 0.4302(13) 0.063(6) Uani 0.73(6) 1 d P . .
F2B F 0.379(5) 0.246(2) 0.398(4) 0.068(13) Uani 0.27(6) 1 d P . .
F3 F 0.4174(3) 0.1454(2) 0.3213(2) 0.0612(10) Uani 1 1 d . . .
F4 F 0.2616(3) 0.1438(2) 0.3272(2) 0.0639(11) Uani 1 1 d . . .
O1 O 0.1696(2) -0.1022(2) 0.7430(2) 0.0208(7) Uani 1 1 d . . .
O2 O 0.27855(19) -0.02242(18) 0.81909(18) 0.0139(6) Uani 1 1 d . . .
O3 O 0.4863(2) 0.2922(2) 0.9735(2) 0.0278(8) Uani 1 1 d . . .
O4 O 0.40769(18) 0.06570(18) 0.94407(17) 0.0120(6) Uani 1 1 d . . .
O5 O 0.4004(2) 0.2165(2) 1.05938(19) 0.0228(7) Uani 1 1 d . . .
O6 O 0.4662(2) -0.1044(2) 0.91595(19) 0.0146(6) Uani 1 1 d . . .
O10A O 0.6044(6) 0.4306(4) 0.9232(5) 0.049(3) Uani 0.74(2) 1 d P A 1
O10B O 0.6539(15) 0.4565(10) 0.8966(10) 0.029(6) Uani 0.26(2) 1 d P A 1
O11 O 0.3046(2) -0.1884(2) 0.9047(2) 0.0303(8) Uani 1 1 d . . .
O12 O 0.2692(3) 0.6375(2) 0.9400(3) 0.0426(10) Uani 1 1 d . . .
O13 O 0.5118(7) 0.3554(7) 0.8280(7) 0.032(4) Uiso 0.307(11) 1 d P . .
N1 N 0.1877(2) 0.1250(2) 0.7920(2) 0.0120(8) Uani 1 1 d . . .
N2 N 0.2754(2) 0.2411(2) 0.8929(2) 0.0124(7) Uani 1 1 d . . .
N3 N 0.3833(2) 0.1257(2) 0.7726(2) 0.0115(7) Uani 1 1 d . . .
N4 N 0.2151(2) 0.0697(2) 0.9675(2) 0.0146(8) Uani 1 1 d . . .
N5 N 0.5894(2) 0.0448(2) 0.9124(2) 0.0136(8) Uani 1 1 d . . .
C2 C 0.3231(3) 0.2988(3) 0.9458(3) 0.0169(9) Uani 1 1 d . . .
C3 C 0.2926(3) 0.3852(3) 0.9592(3) 0.0216(10) Uani 1 1 d . . .
H3 H 0.3287 0.4245 0.9967 0.026 Uiso 1 1 calc R . .
C4 C 0.2092(3) 0.4127(3) 0.9172(3) 0.0208(10) Uani 1 1 d . . .
H4 H 0.1861 0.4707 0.9267 0.025 Uiso 1 1 calc R . .
C5 C 0.1592(3) 0.3547(3) 0.8606(3) 0.0175(10) Uani 1 1 d . . .
H5 H 0.1019 0.3729 0.8308 0.021 Uiso 1 1 calc R . .
C6 C 0.1938(3) 0.2704(3) 0.8482(3) 0.0147(9) Uani 1 1 d . . .
C7 C 0.1465(3) 0.2059(3) 0.7888(2) 0.0132(9) Uani 1 1 d . . .
C8 C 0.0663(3) 0.2185(3) 0.7330(3) 0.0178(10) Uani 1 1 d . . .
H8 H 0.0359 0.2746 0.7300 0.021 Uiso 1 1 calc R . .
C9 C 0.0311(3) 0.1485(3) 0.6816(3) 0.0200(10) Uani 1 1 d . . .
H9 H -0.0227 0.1572 0.6424 0.024 Uiso 1 1 calc R . .
C10 C 0.0743(3) 0.0656(3) 0.6873(3) 0.0174(10) Uani 1 1 d . . .
H10 H 0.0508 0.0171 0.6525 0.021 Uiso 1 1 calc R . .
C11 C 0.1524(3) 0.0558(3) 0.7449(3) 0.0124(9) Uani 1 1 d . . .
C12 C 0.2026(3) -0.0303(3) 0.7684(3) 0.0143(9) Uani 1 1 d . . .
C13 C 0.4352(3) 0.0571(3) 0.7477(3) 0.0125(9) Uani 1 1 d . . .
H13 H 0.4365 0.0030 0.7793 0.015 Uiso 1 1 calc R . .
C14 C 0.4858(3) 0.0626(3) 0.6788(3) 0.0156(9) Uani 1 1 d . . .
H14 H 0.5213 0.0129 0.6638 0.019 Uiso 1 1 calc R . .
C15 C 0.4854(3) 0.1410(3) 0.6308(3) 0.0183(10) Uani 1 1 d . . .
C16 C 0.4328(3) 0.2109(3) 0.6572(3) 0.0219(10) Uani 1 1 d . . .
H16 H 0.4305 0.2658 0.6268 0.026 Uiso 1 1 calc R . .
C17 C 0.3840(3) 0.2014(3) 0.7270(3) 0.0175(10) Uani 1 1 d . . .
H17 H 0.3491 0.2507 0.7438 0.021 Uiso 1 1 calc R . .
C18 C 0.5397(3) 0.1484(3) 0.5551(3) 0.0285(12) Uani 1 1 d . . .
H18A H 0.5172 0.1994 0.5199 0.043 Uiso 1 1 calc R . .
H18B H 0.5321 0.0937 0.5210 0.043 Uiso 1 1 calc R . .
H18C H 0.6054 0.1569 0.5751 0.043 Uiso 1 1 calc R . .
C19 C 0.1972(3) -0.0171(3) 0.9809(3) 0.0179(10) Uani 1 1 d . . .
H19 H 0.2267 -0.0607 0.9493 0.022 Uiso 1 1 calc R . .
C20 C 0.1379(3) -0.0455(3) 1.0385(3) 0.0239(11) Uani 1 1 d . . .
H20 H 0.1268 -0.1074 1.0454 0.029 Uiso 1 1 calc R . .
C22 C 0.1155(3) 0.1051(4) 1.0748(3) 0.0313(13) Uani 1 1 d . . .
H22 H 0.0892 0.1495 1.1079 0.038 Uiso 1 1 calc R . .
C23 C 0.1747(3) 0.1294(3) 1.0152(3) 0.0262(11) Uani 1 1 d . . .
H23 H 0.1873 0.1909 1.0079 0.031 Uiso 1 1 calc R . .
C24 C 0.0946(3) 0.0164(4) 1.0861(3) 0.0272(12) Uani 1 1 d . . .
C25 C 0.0314(3) -0.0117(4) 1.1511(3) 0.0409(15) Uani 1 1 d . . .
H25A H 0.0653 -0.0098 1.2085 0.061 Uiso 1 1 calc R . .
H25B H 0.0093 -0.0725 1.1385 0.061 Uiso 1 1 calc R . .
H25C H -0.0217 0.0290 1.1486 0.061 Uiso 1 1 calc R . .
C26 C 0.5975(3) 0.1326(3) 0.8970(3) 0.0170(10) Uani 1 1 d . . .
H26 H 0.5644 0.1738 0.9282 0.020 Uiso 1 1 calc R . .
C27 C 0.6525(3) 0.1649(3) 0.8372(3) 0.0213(10) Uani 1 1 d . . .
H27 H 0.6567 0.2273 0.8283 0.026 Uiso 1 1 calc R . .
C28 C 0.7015(3) 0.1069(3) 0.7900(3) 0.0205(10) Uani 1 1 d . . .
C29 C 0.6919(3) 0.0165(3) 0.8063(3) 0.0191(10) Uani 1 1 d . . .
H29 H 0.7235 -0.0259 0.7752 0.023 Uiso 1 1 calc R . .
C30 C 0.6370(3) -0.0122(3) 0.8672(3) 0.0167(10) Uani 1 1 d . . .
H30 H 0.6325 -0.0743 0.8777 0.020 Uiso 1 1 calc R . .
C31 C 0.7627(3) 0.1409(4) 0.7258(3) 0.0361(13) Uani 1 1 d . . .
H31A H 0.7324 0.1912 0.6944 0.054 Uiso 1 1 calc R . .
H31B H 0.7735 0.0931 0.6854 0.054 Uiso 1 1 calc R . .
H31C H 0.8220 0.1604 0.7557 0.054 Uiso 1 1 calc R . .
C32 C 0.4114(3) 0.2656(3) 0.9961(3) 0.0199(10) Uani 1 1 d . . .
B1 B 0.3477(5) 0.1476(5) 0.3760(5) 0.0483(19) Uani 1 1 d . . .
H31 H 0.412(4) -0.126(4) 0.922(4) 0.047(18) Uiso 1 1 d . . .
H33 H 0.510(5) -0.139(5) 0.920(5) 0.08(3) Uiso 1 1 d . . .


#=========================================================================
# 10. Molecular Geometry

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
Ru1 O4 1.903(3) . ?
Ru1 N1 1.987(3) . ?
Ru1 O2 2.080(3) . ?
Ru1 N3 2.088(3) . ?
Ru1 N4 2.114(3) . ?
Ru1 N2 2.123(3) . ?
Ru2 O4 1.812(3) 3_657 ?
Ru2 O4 1.812(3) . ?
Ru2 O6 2.072(3) 3_657 ?
Ru2 O6 2.072(3) . ?
Ru2 N5 2.100(3) 3_657 ?
Ru2 N5 2.100(3) . ?
F1 B1 1.358(8) . ?
F2A F2B 0.85(6) . ?
F2A B1 1.358(11) . ?
F2B B1 1.58(3) . ?
F3 B1 1.396(8) . ?
F4 B1 1.394(8) . ?
O1 C12 1.228(5) . ?
O2 C12 1.294(5) . ?
O3 C32 1.245(5) . ?
O5 C32 1.260(5) . ?
O6 H31 0.86(6) . ?
O6 H33 0.82(8) . ?
O10A O10B 0.952(17) . ?
N1 C11 1.344(5) . ?
N1 C7 1.352(5) . ?
N2 C2 1.340(5) . ?
N2 C6 1.381(5) . ?
N3 C17 1.341(5) . ?
N3 C13 1.357(5) . ?
N4 C23 1.343(6) . ?
N4 C19 1.349(6) . ?
N5 C26 1.347(5) . ?
N5 C30 1.347(5) . ?
C2 C3 1.392(6) . ?
C2 C32 1.517(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(6) . ?
C7 C8 1.393(6) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(6) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 C18 1.498(6) . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.379(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.384(7) . ?
C20 H20 0.9500 . ?
C22 C24 1.381(7) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.503(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(6) . ?
C28 C31 1.502(6) . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O4 Ru1 N1 171.56(13) . . ?
O4 Ru1 O2 92.67(11) . . ?
N1 Ru1 O2 78.93(12) . . ?
O4 Ru1 N3 89.95(12) . . ?
N1 Ru1 N3 90.20(13) . . ?
O2 Ru1 N3 85.59(12) . . ?
O4 Ru1 N4 90.56(12) . . ?
N1 Ru1 N4 88.50(13) . . ?
O2 Ru1 N4 88.94(13) . . ?
N3 Ru1 N4 174.53(13) . . ?
O4 Ru1 N2 110.20(12) . . ?
N1 Ru1 N2 78.19(13) . . ?
O2 Ru1 N2 157.12(12) . . ?
N3 Ru1 N2 95.02(13) . . ?
N4 Ru1 N2 89.92(13) . . ?
O4 Ru2 O4 180.00(15) 3_657 . ?
O4 Ru2 O6 89.45(13) 3_657 3_657 ?
O4 Ru2 O6 90.55(13) . 3_657 ?
O4 Ru2 O6 90.55(13) 3_657 . ?
O4 Ru2 O6 89.45(13) . . ?
O6 Ru2 O6 180.0 3_657 . ?
O4 Ru2 N5 89.19(13) 3_657 3_657 ?
O4 Ru2 N5 90.81(13) . 3_657 ?
O6 Ru2 N5 86.91(13) 3_657 3_657 ?
O6 Ru2 N5 93.09(13) . 3_657 ?
O4 Ru2 N5 90.81(13) 3_657 . ?
O4 Ru2 N5 89.19(13) . . ?
O6 Ru2 N5 93.09(13) 3_657 . ?
O6 Ru2 N5 86.91(13) . . ?
N5 Ru2 N5 180.000(1) 3_657 . ?
F2B F2A B1 88.0(18) . . ?
F2A F2B B1 59.4(19) . . ?
C12 O2 Ru1 114.6(3) . . ?
Ru2 O4 Ru1 164.30(17) . . ?
Ru2 O6 H31 112(4) . . ?
Ru2 O6 H33 107(5) . . ?
H31 O6 H33 118(6) . . ?
C11 N1 C7 122.2(4) . . ?
C11 N1 Ru1 117.8(3) . . ?
C7 N1 Ru1 120.0(3) . . ?
C2 N2 C6 117.8(4) . . ?
C2 N2 Ru1 129.4(3) . . ?
C6 N2 Ru1 112.7(3) . . ?
C17 N3 C13 116.8(4) . . ?
C17 N3 Ru1 124.7(3) . . ?
C13 N3 Ru1 118.3(3) . . ?
C23 N4 C19 117.0(4) . . ?
C23 N4 Ru1 124.1(3) . . ?
C19 N4 Ru1 119.0(3) . . ?
C26 N5 C30 117.8(4) . . ?
C26 N5 Ru2 120.2(3) . . ?
C30 N5 Ru2 121.9(3) . . ?
N2 C2 C3 123.0(4) . . ?
N2 C2 C32 117.5(4) . . ?
C3 C2 C32 119.4(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N2 C6 C5 121.7(4) . . ?
N2 C6 C7 115.5(4) . . ?
C5 C6 C7 122.8(4) . . ?
N1 C7 C8 118.7(4) . . ?
N1 C7 C6 113.3(3) . . ?
C8 C7 C6 128.0(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N1 C11 C10 121.1(4) . . ?
N1 C11 C12 112.4(3) . . ?
C10 C11 C12 126.4(4) . . ?
O1 C12 O2 123.8(4) . . ?
O1 C12 C11 120.7(4) . . ?
O2 C12 C11 115.4(4) . . ?
N3 C13 C14 122.8(4) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 116.6(4) . . ?
C16 C15 C18 122.3(4) . . ?
C14 C15 C18 121.1(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C17 C16 123.2(4) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 123.0(4) . . ?
N4 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C24 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C24 C20 H20 120.1 . . ?
C24 C22 C23 120.1(5) . . ?
C24 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N4 C23 C22 122.7(5) . . ?
N4 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C22 C24 C20 117.3(4) . . ?
C22 C24 C25 121.0(5) . . ?
C20 C24 C25 121.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 122.2(4) . . ?
N5 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 116.5(4) . . ?
C27 C28 C31 121.3(4) . . ?
C29 C28 C31 122.2(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N5 C30 C29 122.3(4) . . ?
N5 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 O5 126.9(4) . . ?
O3 C32 C2 117.5(4) . . ?
O5 C32 C2 115.5(4) . . ?
F2A B1 F1 104.2(14) . . ?
F2A B1 F4 107.7(6) . . ?
F1 B1 F4 109.4(6) . . ?
F2A B1 F3 117.6(15) . . ?
F1 B1 F3 108.5(5) . . ?
F4 B1 F3 109.2(6) . . ?
F2A B1 F2B 32.6(18) . . ?
F1 B1 F2B 127.4(18) . . ?
F4 B1 F2B 112.2(12) . . ?
F3 B1 F2B 87(3) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ru1 O2 C12 173.7(3) . . . . ?
N1 Ru1 O2 C12 -5.5(3) . . . . ?
N3 Ru1 O2 C12 -96.6(3) . . . . ?
N4 Ru1 O2 C12 83.2(3) . . . . ?
N2 Ru1 O2 C12 -4.1(5) . . . . ?
O4 Ru2 O4 Ru1 -141(100) 3_657 . . . ?
O6 Ru2 O4 Ru1 -166.7(6) 3_657 . . . ?
O6 Ru2 O4 Ru1 13.3(6) . . . . ?
N5 Ru2 O4 Ru1 -79.8(6) 3_657 . . . ?
N5 Ru2 O4 Ru1 100.2(6) . . . . ?
N1 Ru1 O4 Ru2 1.7(13) . . . . ?
O2 Ru1 O4 Ru2 -3.7(6) . . . . ?
N3 Ru1 O4 Ru2 -89.3(6) . . . . ?
N4 Ru1 O4 Ru2 85.3(6) . . . . ?
N2 Ru1 O4 Ru2 175.4(6) . . . . ?
O4 Ru1 N1 C11 -5.9(10) . . . . ?
O2 Ru1 N1 C11 -0.4(3) . . . . ?
N3 Ru1 N1 C11 85.0(3) . . . . ?
N4 Ru1 N1 C11 -89.6(3) . . . . ?
N2 Ru1 N1 C11 -179.9(3) . . . . ?
O4 Ru1 N1 C7 171.3(7) . . . . ?
O2 Ru1 N1 C7 176.8(3) . . . . ?
N3 Ru1 N1 C7 -97.7(3) . . . . ?
N4 Ru1 N1 C7 87.6(3) . . . . ?
N2 Ru1 N1 C7 -2.6(3) . . . . ?
O4 Ru1 N2 C2 1.2(4) . . . . ?
N1 Ru1 N2 C2 -179.7(4) . . . . ?
O2 Ru1 N2 C2 178.9(3) . . . . ?
N3 Ru1 N2 C2 -90.6(4) . . . . ?
N4 Ru1 N2 C2 91.8(4) . . . . ?
O4 Ru1 N2 C6 -174.2(2) . . . . ?
N1 Ru1 N2 C6 4.8(3) . . . . ?
O2 Ru1 N2 C6 3.4(5) . . . . ?
N3 Ru1 N2 C6 94.0(3) . . . . ?
N4 Ru1 N2 C6 -83.7(3) . . . . ?
O4 Ru1 N3 C17 -129.1(3) . . . . ?
N1 Ru1 N3 C17 59.3(3) . . . . ?
O2 Ru1 N3 C17 138.2(3) . . . . ?
N4 Ru1 N3 C17 135.5(13) . . . . ?
N2 Ru1 N3 C17 -18.9(3) . . . . ?
O4 Ru1 N3 C13 55.6(3) . . . . ?
N1 Ru1 N3 C13 -116.0(3) . . . . ?
O2 Ru1 N3 C13 -37.1(3) . . . . ?
N4 Ru1 N3 C13 -39.7(15) . . . . ?
N2 Ru1 N3 C13 165.9(3) . . . . ?
O4 Ru1 N4 C23 106.8(4) . . . . ?
N1 Ru1 N4 C23 -81.6(4) . . . . ?
O2 Ru1 N4 C23 -160.6(4) . . . . ?
N3 Ru1 N4 C23 -157.9(12) . . . . ?
N2 Ru1 N4 C23 -3.4(4) . . . . ?
O4 Ru1 N4 C19 -74.8(3) . . . . ?
N1 Ru1 N4 C19 96.8(3) . . . . ?
O2 Ru1 N4 C19 17.9(3) . . . . ?
N3 Ru1 N4 C19 20.5(15) . . . . ?
N2 Ru1 N4 C19 175.0(3) . . . . ?
O4 Ru2 N5 C26 -128.5(3) 3_657 . . . ?
O4 Ru2 N5 C26 51.5(3) . . . . ?
O6 Ru2 N5 C26 -39.0(3) 3_657 . . . ?
O6 Ru2 N5 C26 141.0(3) . . . . ?
N5 Ru2 N5 C26 94(100) 3_657 . . . ?
O4 Ru2 N5 C30 54.6(3) 3_657 . . . ?
O4 Ru2 N5 C30 -125.4(3) . . . . ?
O6 Ru2 N5 C30 144.1(3) 3_657 . . . ?
O6 Ru2 N5 C30 -35.9(3) . . . . ?
N5 Ru2 N5 C30 -83(100) 3_657 . . . ?
C6 N2 C2 C3 2.0(6) . . . . ?
Ru1 N2 C2 C3 -173.3(3) . . . . ?
C6 N2 C2 C32 178.7(4) . . . . ?
Ru1 N2 C2 C32 3.4(6) . . . . ?
N2 C2 C3 C4 0.8(7) . . . . ?
C32 C2 C3 C4 -175.9(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 N2 C6 C5 -3.5(6) . . . . ?
Ru1 N2 C6 C5 172.5(3) . . . . ?
C2 N2 C6 C7 177.6(4) . . . . ?
Ru1 N2 C6 C7 -6.3(4) . . . . ?
C4 C5 C6 N2 2.3(6) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
C11 N1 C7 C8 -2.0(6) . . . . ?
Ru1 N1 C7 C8 -179.1(3) . . . . ?
C11 N1 C7 C6 177.1(3) . . . . ?
Ru1 N1 C7 C6 0.0(4) . . . . ?
N2 C6 C7 N1 4.4(5) . . . . ?
C5 C6 C7 N1 -174.4(4) . . . . ?
N2 C6 C7 C8 -176.6(4) . . . . ?
C5 C6 C7 C8 4.5(7) . . . . ?
N1 C7 C8 C9 -0.5(6) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C7 N1 C11 C10 3.5(6) . . . . ?
Ru1 N1 C11 C10 -179.3(3) . . . . ?
C7 N1 C11 C12 -171.8(3) . . . . ?
Ru1 N1 C11 C12 5.4(4) . . . . ?
C9 C10 C11 N1 -2.4(6) . . . . ?
C9 C10 C11 C12 172.3(4) . . . . ?
Ru1 O2 C12 O1 -167.1(3) . . . . ?
Ru1 O2 C12 C11 9.9(4) . . . . ?
N1 C11 C12 O1 166.9(4) . . . . ?
C10 C11 C12 O1 -8.1(6) . . . . ?
N1 C11 C12 O2 -10.1(5) . . . . ?
C10 C11 C12 O2 174.8(4) . . . . ?
C17 N3 C13 C14 -0.8(6) . . . . ?
Ru1 N3 C13 C14 174.9(3) . . . . ?
N3 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C15 C18 -179.7(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C18 C15 C16 C17 -179.9(4) . . . . ?
C13 N3 C17 C16 1.2(6) . . . . ?
Ru1 N3 C17 C16 -174.2(3) . . . . ?
C15 C16 C17 N3 -0.6(7) . . . . ?
C23 N4 C19 C20 2.2(6) . . . . ?
Ru1 N4 C19 C20 -176.4(3) . . . . ?
N4 C19 C20 C24 -0.7(7) . . . . ?
C19 N4 C23 C22 -1.4(7) . . . . ?
Ru1 N4 C23 C22 177.1(4) . . . . ?
C24 C22 C23 N4 -1.0(8) . . . . ?
C23 C22 C24 C20 2.5(7) . . . . ?
C23 C22 C24 C25 179.3(4) . . . . ?
C19 C20 C24 C22 -1.7(7) . . . . ?
C19 C20 C24 C25 -178.5(4) . . . . ?
C30 N5 C26 C27 -0.1(6) . . . . ?
Ru2 N5 C26 C27 -177.2(3) . . . . ?
N5 C26 C27 C28 0.4(7) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C26 C27 C28 C31 -179.0(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C31 C28 C29 C30 178.4(4) . . . . ?
C26 N5 C30 C29 -0.5(6) . . . . ?
Ru2 N5 C30 C29 176.4(3) . . . . ?
C28 C29 C30 N5 1.0(6) . . . . ?
N2 C2 C32 O3 106.7(5) . . . . ?
C3 C2 C32 O3 -76.5(5) . . . . ?
N2 C2 C32 O5 -76.3(5) . . . . ?
C3 C2 C32 O5 100.6(5) . . . . ?
F2B F2A B1 F1 140(3) . . . . ?
F2B F2A B1 F4 -104(2) . . . . ?
F2B F2A B1 F3 20(3) . . . . ?
F2A F2B B1 F1 -52(4) . . . . ?
F2A F2B B1 F4 88.3(18) . . . . ?
F2A F2B B1 F3 -162(2) . . . . ?


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

#=========================================================================
#          END of CIF
#=========================================================================
_chemical_name_systematic        {[RuIII(bda)(pic)2(?-O)]2RuIV(pic)2(H2O)2}2+
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rut3k
_database_code_depnum_ccdc_archive 'CCDC 1472261'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

#=====================================================================

# 5. Chemical Data
_chemical_name_systematic        {[Ru3.5(bda)(pic)2(?-O)]2RuIV(pic)2(H2O)2}2+

_chemical_formula_iupac          'C60 H82 B F4 N10 O32 Ru3 S2'
_chemical_formula_moiety         'C60 H82 B F4 N10 O32 Ru3 S2'
_chemical_formula_sum            'C60 H82 B F4 N10 O32 Ru3 S2'
_chemical_formula_weight         1909.50
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'

#==========================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.229(3)
_cell_length_b                   17.001(3)
_cell_length_c                   17.204(3)
_cell_angle_alpha                65.62(3)
_cell_angle_beta                 84.91(3)
_cell_angle_gamma                71.63(3)
_cell_volume                     3846.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29112
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      19.98
_cell_special_details            
;
?  # Insert any comments here.
;

_exptl_crystal_description       prisms
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2

_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1946
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.863

#==========================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
The first 50 frames were rescanned at the end of data collection to
evaluate any possible decay phenomenon.  Since it was judged to be
negligible, no decay correction was applied to the data.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Rigaku R_AXIS RAPID imaging plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         NONE
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            50447
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_full        19.98
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             7140
_reflns_number_gt                5188
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material  
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;


#=========================================================================

# 8. Refinement Data

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+25.3847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_expression not_defined
_refine_ls_number_reflns         7140
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.596

#=========================================================================
# 9. Atomic Coordinates and Displacement Parameters

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 0.52401(6) 0.97577(6) 0.25859(6) 0.0242(3) Uani 1 1 d . . .
Ru2 Ru 0.67610(6) 0.74273(6) 0.31745(6) 0.0235(3) Uani 1 1 d . . .
Ru3 Ru 0.37193(6) 1.20831(6) 0.20088(6) 0.0236(3) Uani 1 1 d . . .
S1 S -0.1952(2) 1.2206(2) 0.30157(19) 0.0329(8) Uani 1 1 d . . .
S2 S -0.0596(2) 1.3398(2) 0.12014(19) 0.0333(8) Uani 1 1 d . . .
F1A F 0.1736(11) 0.7232(13) 0.1641(10) 0.096(2) Uiso 0.561(8) 1 d PD . .
F1B F 0.1972(14) 0.7151(16) 0.1564(12) 0.096(2) Uiso 0.439(8) 1 d PD . .
F2A F 0.2198(11) 0.7688(10) 0.2531(11) 0.096(2) Uiso 0.561(8) 1 d PD . .
F2B F 0.3122(12) 0.7489(13) 0.1947(12) 0.096(2) Uiso 0.439(8) 1 d PD . .
F3A F 0.3147(9) 0.6552(11) 0.2237(10) 0.096(2) Uiso 0.561(8) 1 d PD . .
F3B F 0.2840(14) 0.6184(11) 0.2775(12) 0.096(2) Uiso 0.439(8) 1 d PD . .
F4A F 0.1933(11) 0.6367(10) 0.3026(9) 0.096(2) Uiso 0.561(8) 1 d PD . .
F4B F 0.1854(13) 0.7519(13) 0.2692(13) 0.096(2) Uiso 0.439(8) 1 d PD . .
O1 O 0.6055(4) 0.8618(4) 0.2992(4) 0.0235(18) Uani 1 1 d . . .
O2 O 0.4431(4) 1.0893(4) 0.2173(4) 0.0229(18) Uani 1 1 d . . .
O3 O 0.5006(4) 0.9629(5) 0.1484(4) 0.0263(18) Uani 1 1 d . . .
H3A H 0.4838 0.9160 0.1615 0.039 Uiso 1 1 calc R . .
H3B H 0.4664 1.0134 0.1129 0.039 Uiso 1 1 d R . .
O4 O 0.5476(4) 0.9890(4) 0.3674(4) 0.0241(18) Uani 1 1 d . . .
H4A H 0.5303 1.0449 0.3581 0.036 Uiso 1 1 calc R . .
H4B H 0.5749 0.9371 0.4056 0.036 Uiso 1 1 d R . .
O5 O 0.6230(5) 0.7498(5) 0.2107(4) 0.0303(19) Uani 1 1 d . . .
O6 O 0.6231(6) 0.6736(5) 0.1319(5) 0.044(2) Uani 1 1 d . . .
O7 O 0.6405(5) 0.8348(5) 0.4722(4) 0.0306(19) Uani 1 1 d . . .
O8 O 0.7688(5) 0.8751(5) 0.4240(5) 0.0293(19) Uani 1 1 d . . .
O9 O 0.4376(5) 1.2035(5) 0.3011(4) 0.0260(18) Uani 1 1 d . . .
O10 O 0.4546(5) 1.2860(5) 0.3680(5) 0.036(2) Uani 1 1 d . . .
O11 O 0.3955(6) 1.1179(5) 0.0521(5) 0.038(2) Uani 1 1 d . . .
O12 O 0.2641(6) 1.0784(6) 0.0860(5) 0.040(2) Uani 1 1 d . . .
O13 O -0.2452(5) 1.1654(5) 0.2940(5) 0.046(2) Uani 1 1 d . . .
O14 O -0.2444(5) 1.2849(5) 0.3361(5) 0.039(2) Uani 1 1 d . . .
O15 O -0.1010(5) 1.1725(5) 0.3356(5) 0.037(2) Uani 1 1 d . . .
O16 O -0.1891(5) 1.2802(5) 0.1985(5) 0.035(2) Uani 1 1 d . . .
O17 O -0.1419(5) 1.3461(5) 0.1892(5) 0.036(2) Uani 1 1 d . . .
O18 O -0.0257(5) 1.4089(5) 0.1229(5) 0.040(2) Uani 1 1 d . . .
O19 O -0.1070(5) 1.3642(5) 0.0417(5) 0.034(2) Uani 1 1 d . . .
O20 O 0.0037(5) 1.2487(5) 0.1559(5) 0.044(2) Uani 1 1 d . . .
O21 O -0.0089(5) 1.0031(5) 0.3048(5) 0.042(2) Uani 1 1 d D . .
O22 O -0.0229(5) 1.2574(5) 0.4157(5) 0.036(2) Uani 1 1 d . . .
O23 O 1.0396(6) 0.6896(5) 0.0948(5) 0.044(2) Uani 1 1 d . . .
O24 O 0.9578(5) 0.8414(5) 0.4107(5) 0.034(2) Uani 1 1 d D . .
O25 O 0.6162(6) 1.1047(6) 0.3879(5) 0.034(2) Uani 1 1 d D . .
O26A O 0.4943(16) 1.5725(14) 0.2487(16) 0.099(8) Uani 0.50 1 d P . .
O26B O 0.5765(12) 0.3923(13) 0.2738(13) 0.070(6) Uani 0.50 1 d P . .
O27 O 0.0502(7) 0.6727(6) 0.4085(7) 0.057(3) Uani 1 1 d D . .
O28 O -0.0407(5) 1.5767(5) 0.2417(5) 0.042(2) Uani 1 1 d . . .
O29 O 0.9564(5) 0.6147(5) 0.7208(5) 0.036(2) Uani 1 1 d . . .
O30 O 0.4436(6) 0.8396(6) 0.1287(7) 0.067(3) Uani 1 1 d . . .
O31 O 0.0783(6) 1.0810(6) 0.1463(6) 0.062(3) Uani 1 1 d . . .
O32 O 0.2565(10) 0.9070(9) 0.1022(8) 0.129(5) Uani 1 1 d . . .
N1 N 0.6269(6) 1.0316(6) 0.1941(6) 0.026(2) Uani 1 1 d . . .
N2 N 0.4180(6) 0.9215(6) 0.3224(6) 0.024(2) Uani 1 1 d . . .
N3 N 0.7749(6) 0.7935(6) 0.2404(5) 0.026(2) Uani 1 1 d . . .
N4 N 0.5724(6) 0.6894(6) 0.3905(6) 0.028(2) Uani 1 1 d . . .
N5 N 0.7417(6) 0.6184(5) 0.3212(6) 0.021(2) Uani 1 1 d . . .
N6 N 0.4666(6) 1.2688(6) 0.1187(6) 0.025(2) Uani 1 1 d . . .
N7 N 0.2821(6) 1.1534(6) 0.2879(6) 0.020(2) Uani 1 1 d . . .
N8 N 0.2731(6) 1.2666(6) 0.0987(6) 0.026(2) Uani 1 1 d . . .
N9 N 0.7651(6) 0.6823(6) 0.4269(6) 0.026(2) Uani 1 1 d . . .
N10 N 0.3054(6) 1.3301(6) 0.2022(6) 0.027(2) Uani 1 1 d . . .
C1 C 0.6162(7) 1.0872(7) 0.1103(7) 0.024(3) Uani 1 1 d . . .
H1 H 0.5615 1.0984 0.0797 0.029 Uiso 1 1 calc R . .
C2 C 0.6813(8) 1.1287(8) 0.0668(8) 0.034(3) Uani 1 1 d . . .
H2 H 0.6693 1.1689 0.0082 0.041 Uiso 1 1 calc R . .
C3 C 0.3398(8) 0.9418(7) 0.2768(7) 0.029(3) Uani 1 1 d . . .
H3 H 0.3342 0.9799 0.2175 0.035 Uiso 1 1 calc R . .
C4 C 0.2683(8) 0.9079(8) 0.3147(7) 0.028(3) Uani 1 1 d . . .
H4 H 0.2139 0.9246 0.2811 0.034 Uiso 1 1 calc R . .
C5 C 0.2731(7) 0.8512(7) 0.3992(7) 0.024(3) Uani 1 1 d . . .
C6 C 0.7085(8) 1.0143(7) 0.2342(7) 0.027(3) Uani 1 1 d . . .
H6 H 0.7189 0.9747 0.2931 0.032 Uiso 1 1 calc R . .
C7 C 0.3538(8) 0.8315(7) 0.4461(7) 0.025(3) Uani 1 1 d . . .
H7 H 0.3603 0.7935 0.5055 0.030 Uiso 1 1 calc R . .
C8 C 0.7640(8) 1.1125(8) 0.1078(7) 0.029(3) Uani 1 1 d . . .
C9 C 0.7756(8) 1.0517(7) 0.1932(8) 0.029(3) Uani 1 1 d . . .
H9 H 0.8319 1.0359 0.2238 0.035 Uiso 1 1 calc R . .
C10 C 0.5404(8) 1.2754(8) 0.1505(7) 0.030(3) Uani 1 1 d . . .
H10 H 0.5534 1.2458 0.2105 0.036 Uiso 1 1 calc R . .
C11 C 0.4557(9) 1.3070(8) 0.0338(8) 0.038(3) Uani 1 1 d . . .
H11 H 0.4065 1.3012 0.0084 0.046 Uiso 1 1 calc R . .
C12 C 0.5125(9) 1.3550(8) -0.0199(8) 0.044(3) Uani 1 1 d . . .
H12 H 0.5016 1.3805 -0.0801 0.052 Uiso 1 1 calc R . .
C13 C 0.7206(7) 0.5993(8) 0.2574(7) 0.025(3) Uani 1 1 d . . .
C14 C 0.8014(7) 0.5573(8) 0.3860(7) 0.024(3) Uani 1 1 d . . .
C15 C 0.8425(7) 0.4693(8) 0.3910(7) 0.029(3) Uani 1 1 d . . .
H15 H 0.8839 0.4246 0.4376 0.035 Uiso 1 1 calc R . .
C16 C 0.7475(8) 0.8572(8) 0.1607(8) 0.035(3) Uani 1 1 d . . .
H16 H 0.6846 0.8756 0.1422 0.042 Uiso 1 1 calc R . .
C17 C 0.8083(9) 0.8972(7) 0.1042(7) 0.027(3) Uani 1 1 d . . .
H17 H 0.7866 0.9414 0.0483 0.033 Uiso 1 1 calc R . .
C18 C 0.7252(9) 0.8197(8) 0.4558(7) 0.029(3) Uani 1 1 d . . .
C19 C 0.8211(7) 0.4488(8) 0.3260(7) 0.029(3) Uani 1 1 d . . .
H19 H 0.8488 0.3896 0.3276 0.035 Uiso 1 1 calc R . .
C20 C 0.1980(7) 0.8098(8) 0.4391(7) 0.032(3) Uani 1 1 d . . .
H20A H 0.1375 0.8557 0.4185 0.048 Uiso 1 1 calc R . .
H20B H 0.2042 0.7875 0.5014 0.048 Uiso 1 1 calc R . .
H20C H 0.2032 0.7592 0.4236 0.048 Uiso 1 1 calc R . .
C21 C 0.5845(8) 1.3654(8) 0.0143(8) 0.036(3) Uani 1 1 d . . .
C22 C 0.2543(8) 1.2296(7) 0.0478(7) 0.027(3) Uani 1 1 d . . .
C23 C 0.2186(7) 1.3539(8) 0.0830(6) 0.023(3) Uani 1 1 d . . .
C24 C 0.1537(8) 1.4055(7) 0.0157(7) 0.026(3) Uani 1 1 d . . .
H24 H 0.1202 1.4667 0.0051 0.031 Uiso 1 1 calc R . .
C25 C 0.7598(7) 0.5139(8) 0.2590(7) 0.027(3) Uani 1 1 d . . .
H25 H 0.7451 0.4999 0.2147 0.033 Uiso 1 1 calc R . .
C26 C 0.8666(8) 0.7684(8) 0.2636(8) 0.033(3) Uani 1 1 d . . .
H26 H 0.8885 0.7225 0.3188 0.039 Uiso 1 1 calc R . .
C27 C 0.5981(8) 1.3230(8) 0.1005(8) 0.036(3) Uani 1 1 d . . .
H27 H 0.6484 1.3261 0.1270 0.043 Uiso 1 1 calc R . .
C28 C 0.5759(8) 0.6533(8) 0.4774(8) 0.031(3) Uani 1 1 d . . .
H28 H 0.6245 0.6556 0.5067 0.037 Uiso 1 1 calc R . .
C29 C 0.3148(7) 1.0937(7) 0.3676(7) 0.021(3) Uani 1 1 d . . .
H29 H 0.3783 1.0796 0.3819 0.025 Uiso 1 1 calc R . .
C30 C 0.1865(8) 1.2782(8) -0.0178(7) 0.033(3) Uani 1 1 d . . .
H30 H 0.1735 1.2496 -0.0507 0.039 Uiso 1 1 calc R . .
C31 C 0.1383(8) 1.3669(8) -0.0357(7) 0.033(3) Uani 1 1 d . . .
H31 H 0.0947 1.4013 -0.0829 0.040 Uiso 1 1 calc R . .
C32 C 0.8337(8) 1.1571(8) 0.0636(7) 0.036(3) Uani 1 1 d . . .
H32A H 0.8209 1.2144 0.0697 0.054 Uiso 1 1 calc R . .
H32B H 0.8310 1.1692 0.0028 0.054 Uiso 1 1 calc R . .
H32C H 0.8955 1.1173 0.0887 0.054 Uiso 1 1 calc R . .
C33 C 0.9660(9) 0.9155(8) 0.0708(8) 0.050(4) Uani 1 1 d . . .
H33A H 0.9689 0.9042 0.0191 0.075 Uiso 1 1 calc R . .
H33B H 1.0278 0.8896 0.0991 0.075 Uiso 1 1 calc R . .
H33C H 0.9442 0.9811 0.0554 0.075 Uiso 1 1 calc R . .
C34 C 0.9006(9) 0.8723(8) 0.1302(8) 0.033(3) Uani 1 1 d . . .
C35 C 0.6518(8) 0.6781(8) 0.1933(7) 0.026(3) Uani 1 1 d . . .
C36 C 0.7785(8) 0.7190(7) 0.4797(7) 0.028(3) Uani 1 1 d . . .
C37 C 0.8395(8) 0.6710(8) 0.5509(7) 0.031(3) Uani 1 1 d . . .
H37 H 0.8487 0.7000 0.5849 0.037 Uiso 1 1 calc R . .
C38 C 0.3100(10) 1.1323(8) 0.0638(7) 0.031(3) Uani 1 1 d . . .
C39 C 0.2363(7) 1.3879(7) 0.1441(7) 0.024(3) Uani 1 1 d . . .
C40 C 0.1889(8) 1.4714(8) 0.1466(7) 0.034(3) Uani 1 1 d . . .
H40 H 0.1401 1.5134 0.1057 0.041 Uiso 1 1 calc R . .
C41 C 0.2139(8) 1.4928(8) 0.2096(7) 0.031(3) Uani 1 1 d . . .
H41 H 0.1803 1.5483 0.2138 0.037 Uiso 1 1 calc R . .
C42 C 0.2876(8) 1.4329(8) 0.2657(7) 0.030(3) Uani 1 1 d . . .
H42 H 0.3077 1.4486 0.3066 0.036 Uiso 1 1 calc R . .
C43 C 0.8165(8) 0.5926(8) 0.4479(7) 0.027(3) Uani 1 1 d . . .
C44 C 0.8760(7) 0.5415(7) 0.5191(7) 0.028(3) Uani 1 1 d . . .
H44 H 0.9094 0.4798 0.5318 0.033 Uiso 1 1 calc R . .
C45 C 0.8861(8) 0.5812(8) 0.5714(7) 0.029(3) Uani 1 1 d . . .
H45 H 0.9253 0.5465 0.6218 0.035 Uiso 1 1 calc R . .
C46 C 0.4237(8) 0.8669(7) 0.4067(7) 0.027(3) Uani 1 1 d . . .
H46 H 0.4779 0.8524 0.4397 0.033 Uiso 1 1 calc R . .
C47 C 0.4336(7) 0.6495(8) 0.3959(8) 0.031(3) Uani 1 1 d . . .
H47 H 0.3838 0.6507 0.3654 0.038 Uiso 1 1 calc R . .
C48 C 0.4375(8) 0.6100(7) 0.4841(8) 0.036(3) Uani 1 1 d . . .
C49 C 0.5111(8) 0.6131(8) 0.5248(8) 0.037(3) Uani 1 1 d . . .
H49 H 0.5168 0.5876 0.5855 0.044 Uiso 1 1 calc R . .
C50 C 0.9278(8) 0.8065(8) 0.2106(8) 0.035(3) Uani 1 1 d . . .
H50 H 0.9907 0.7869 0.2300 0.042 Uiso 1 1 calc R . .
C51 C 0.2618(7) 1.0523(7) 0.4290(7) 0.024(3) Uani 1 1 d . . .
H51 H 0.2884 1.0126 0.4847 0.029 Uiso 1 1 calc R . .
C52 C 0.3319(7) 1.3511(8) 0.2626(6) 0.021(3) Uani 1 1 d . . .
C53 C 0.4122(8) 1.2770(9) 0.3152(8) 0.032(3) Uani 1 1 d . . .
C54 C 0.1705(8) 1.0671(7) 0.4113(7) 0.028(3) Uani 1 1 d . . .
C55 C 0.1338(8) 1.1303(7) 0.3294(8) 0.028(3) Uani 1 1 d . . .
H55 H 0.0702 1.1455 0.3145 0.034 Uiso 1 1 calc R . .
C56 C 0.1916(8) 1.1703(7) 0.2705(7) 0.029(3) Uani 1 1 d . . .
H56 H 0.1662 1.2120 0.2148 0.034 Uiso 1 1 calc R . .
C57 C 0.1102(8) 1.0214(8) 0.4769(7) 0.039(3) Uani 1 1 d . . .
H57A H 0.1493 0.9668 0.5222 0.059 Uiso 1 1 calc R . .
H57B H 0.0696 1.0045 0.4497 0.059 Uiso 1 1 calc R . .
H57C H 0.0726 1.0631 0.5015 0.059 Uiso 1 1 calc R . .
C58 C 0.3643(8) 0.5734(8) 0.5336(8) 0.043(3) Uani 1 1 d . . .
H58A H 0.3211 0.5733 0.4947 0.064 Uiso 1 1 calc R . .
H58B H 0.3308 0.6114 0.5634 0.064 Uiso 1 1 calc R . .
H58C H 0.3925 0.5112 0.5754 0.064 Uiso 1 1 calc R . .
C59 C 0.5002(8) 0.6874(8) 0.3509(8) 0.030(3) Uani 1 1 d . . .
H59 H 0.4955 0.7129 0.2903 0.036 Uiso 1 1 calc R . .
C60 C 0.6444(9) 1.4181(9) -0.0433(8) 0.058(4) Uani 1 1 d . . .
H60A H 0.6055 1.4786 -0.0808 0.087 Uiso 1 1 calc R . .
H60B H 0.6791 1.3862 -0.0780 0.087 Uiso 1 1 calc R . .
H60C H 0.6878 1.4240 -0.0088 0.087 Uiso 1 1 calc R . .
B3A B 0.2254(14) 0.6961(14) 0.2362(13) 0.096(2) Uiso 0.561(8) 1 d PD . .
B3B B 0.2436(15) 0.7074(15) 0.2249(14) 0.096(2) Uiso 0.439(8) 1 d PD . .
H21A H -0.018(7) 1.051(4) 0.313(7) 0.03(4) Uiso 1 1 d D . .
H24A H 0.902(2) 0.851(6) 0.398(6) 0.02(3) Uiso 1 1 d D . .
H25A H 0.570(5) 1.151(4) 0.383(7) 0.04(4) Uiso 1 1 d D . .
H25B H 0.650(6) 1.125(7) 0.347(5) 0.04(4) Uiso 1 1 d D . .
H27A H 0.090(6) 0.663(8) 0.373(6) 0.04(4) Uiso 1 1 d D . .
H27B H 0.017(8) 0.716(7) 0.422(9) 0.09(6) Uiso 1 1 d D . .


#=========================================================================
# 10. Molecular Geometry

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
Ru1 O2 1.809(6) . ?
Ru1 O1 1.817(7) . ?
Ru1 O4 2.050(6) . ?
Ru1 O3 2.068(7) . ?
Ru1 N1 2.084(9) . ?
Ru1 N2 2.110(9) . ?
Ru2 O1 1.875(7) . ?
Ru2 N5 2.009(8) . ?
Ru2 O5 2.015(7) . ?
Ru2 N3 2.070(9) . ?
Ru2 N9 2.102(9) . ?
Ru2 N4 2.123(9) . ?
Ru3 O2 1.884(6) . ?
Ru3 N10 2.006(9) . ?
Ru3 O9 2.030(7) . ?
Ru3 N7 2.067(9) . ?
Ru3 N8 2.105(9) . ?
Ru3 N6 2.123(9) . ?
S1 O13 1.431(8) . ?
S1 O14 1.432(8) . ?
S1 O15 1.444(8) . ?
S1 O16 1.652(8) . ?
S2 O19 1.427(8) . ?
S2 O18 1.441(8) . ?
S2 O20 1.443(8) . ?
S2 O17 1.658(8) . ?
F1A B3A 1.359(18) . ?
F2A B3A 1.359(19) . ?
F3A B3A 1.361(19) . ?
F4A B3A 1.350(18) . ?
F1B B3B 1.366(19) . ?
F2B B3B 1.387(19) . ?
F3B B3B 1.37(2) . ?
F4B B3B 1.37(2) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8501 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
O5 C35 1.308(13) . ?
O6 C35 1.216(13) . ?
O7 C18 1.263(13) . ?
O8 C18 1.238(13) . ?
O9 C53 1.303(13) . ?
O10 C53 1.243(13) . ?
O11 C38 1.261(14) . ?
O12 C38 1.242(13) . ?
O16 O17 1.461(10) . ?
O21 H21A 0.846(11) . ?
O24 H24A 0.850(11) . ?
O25 H25A 0.849(11) . ?
O25 H25B 0.848(11) . ?
O27 H27A 0.852(11) . ?
O27 H27B 0.850(11) . ?
N1 C1 1.348(13) . ?
N1 C6 1.365(13) . ?
N2 C46 1.353(13) . ?
N2 C3 1.356(13) . ?
N3 C16 1.349(14) . ?
N3 C26 1.370(13) . ?
N4 C28 1.360(13) . ?
N4 C59 1.360(13) . ?
N5 C14 1.332(13) . ?
N5 C13 1.357(13) . ?
N6 C11 1.333(14) . ?
N6 C10 1.347(13) . ?
N7 C29 1.346(13) . ?
N7 C56 1.351(13) . ?
N8 C22 1.363(13) . ?
N8 C23 1.378(13) . ?
N9 C36 1.355(13) . ?
N9 C43 1.383(13) . ?
N10 C39 1.340(13) . ?
N10 C52 1.358(13) . ?
C1 C2 1.382(15) . ?
C1 H1 0.9500 . ?
C2 C8 1.392(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(14) . ?
C4 H4 0.9500 . ?
C5 C7 1.404(14) . ?
C5 C20 1.497(14) . ?
C6 C9 1.364(14) . ?
C6 H6 0.9500 . ?
C7 C46 1.376(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(15) . ?
C8 C32 1.471(15) . ?
C9 H9 0.9500 . ?
C10 C27 1.382(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(16) . ?
C11 H11 0.9500 . ?
C12 C21 1.380(16) . ?
C12 H12 0.9500 . ?
C13 C25 1.374(15) . ?
C13 C35 1.486(16) . ?
C14 C15 1.396(15) . ?
C14 C43 1.485(15) . ?
C15 C19 1.392(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(15) . ?
C16 H16 0.9500 . ?
C17 C34 1.390(16) . ?
C17 H17 0.9500 . ?
C18 C36 1.536(15) . ?
C19 C25 1.382(15) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C27 1.356(15) . ?
C21 C60 1.496(16) . ?
C22 C30 1.386(15) . ?
C22 C38 1.520(16) . ?
C23 C24 1.381(14) . ?
C23 C39 1.470(15) . ?
C24 C31 1.370(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C50 1.364(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C49 1.389(15) . ?
C28 H28 0.9500 . ?
C29 C51 1.362(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.367(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.496(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C50 1.368(16) . ?
C36 C37 1.387(15) . ?
C37 C45 1.369(15) . ?
C37 H37 0.9500 . ?
C39 C40 1.392(15) . ?
C40 C41 1.392(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(15) . ?
C41 H41 0.9500 . ?
C42 C52 1.362(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(15) . ?
C44 C45 1.371(15) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C59 1.380(15) . ?
C47 C48 1.381(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(16) . ?
C48 C58 1.479(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.371(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.478(16) . ?
C54 C55 1.402(15) . ?
C54 C57 1.503(15) . ?
C55 C56 1.383(15) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O2 Ru1 O1 179.5(3) . . ?
O2 Ru1 O4 90.1(3) . . ?
O1 Ru1 O4 90.3(3) . . ?
O2 Ru1 O3 89.8(3) . . ?
O1 Ru1 O3 89.8(3) . . ?
O4 Ru1 O3 179.7(3) . . ?
O2 Ru1 N1 88.0(3) . . ?
O1 Ru1 N1 91.8(3) . . ?
O4 Ru1 N1 93.1(3) . . ?
O3 Ru1 N1 86.6(3) . . ?
O2 Ru1 N2 91.0(3) . . ?
O1 Ru1 N2 89.2(3) . . ?
O4 Ru1 N2 87.3(3) . . ?
O3 Ru1 N2 93.0(3) . . ?
N1 Ru1 N2 178.9(4) . . ?
O1 Ru2 N5 171.4(3) . . ?
O1 Ru2 O5 93.3(3) . . ?
N5 Ru2 O5 78.2(3) . . ?
O1 Ru2 N3 88.8(3) . . ?
N5 Ru2 N3 90.9(3) . . ?
O5 Ru2 N3 86.0(3) . . ?
O1 Ru2 N9 111.2(3) . . ?
N5 Ru2 N9 77.3(4) . . ?
O5 Ru2 N9 155.4(3) . . ?
N3 Ru2 N9 91.8(3) . . ?
O1 Ru2 N4 92.0(3) . . ?
N5 Ru2 N4 87.8(3) . . ?
O5 Ru2 N4 90.7(3) . . ?
N3 Ru2 N4 176.7(3) . . ?
N9 Ru2 N4 90.9(3) . . ?
O2 Ru3 N10 170.5(3) . . ?
O2 Ru3 O9 92.8(3) . . ?
N10 Ru3 O9 77.9(3) . . ?
O2 Ru3 N7 88.1(3) . . ?
N10 Ru3 N7 89.6(3) . . ?
O9 Ru3 N7 86.7(3) . . ?
O2 Ru3 N8 111.6(3) . . ?
N10 Ru3 N8 77.7(4) . . ?
O9 Ru3 N8 155.5(3) . . ?
N7 Ru3 N8 92.4(3) . . ?
O2 Ru3 N6 94.1(3) . . ?
N10 Ru3 N6 87.6(3) . . ?
O9 Ru3 N6 88.9(3) . . ?
N7 Ru3 N6 175.2(3) . . ?
N8 Ru3 N6 90.8(3) . . ?
O13 S1 O14 115.9(5) . . ?
O13 S1 O15 114.9(5) . . ?
O14 S1 O15 113.7(5) . . ?
O13 S1 O16 97.5(4) . . ?
O14 S1 O16 106.0(4) . . ?
O15 S1 O16 106.5(4) . . ?
O19 S2 O18 114.7(5) . . ?
O19 S2 O20 115.1(5) . . ?
O18 S2 O20 115.3(5) . . ?
O19 S2 O17 105.2(4) . . ?
O18 S2 O17 96.9(4) . . ?
O20 S2 O17 106.9(4) . . ?
Ru1 O1 Ru2 165.2(4) . . ?
Ru1 O2 Ru3 164.1(4) . . ?
Ru1 O3 H3A 109.5 . . ?
Ru1 O3 H3B 109.5 . . ?
H3A O3 H3B 118.3 . . ?
Ru1 O4 H4A 109.5 . . ?
Ru1 O4 H4B 109.5 . . ?
H4A O4 H4B 140.8 . . ?
C35 O5 Ru2 118.0(7) . . ?
C53 O9 Ru3 116.4(7) . . ?
O17 O16 S1 108.0(5) . . ?
O16 O17 S2 108.1(5) . . ?
H25A O25 H25B 104(10) . . ?
H27A O27 H27B 141(10) . . ?
C1 N1 C6 116.2(9) . . ?
C1 N1 Ru1 121.8(7) . . ?
C6 N1 Ru1 122.0(8) . . ?
C46 N2 C3 117.8(10) . . ?
C46 N2 Ru1 123.7(8) . . ?
C3 N2 Ru1 118.5(8) . . ?
C16 N3 C26 116.5(10) . . ?
C16 N3 Ru2 118.0(8) . . ?
C26 N3 Ru2 125.5(8) . . ?
C28 N4 C59 117.1(10) . . ?
C28 N4 Ru2 122.7(7) . . ?
C59 N4 Ru2 120.2(8) . . ?
C14 N5 C13 122.3(9) . . ?
C14 N5 Ru2 120.3(7) . . ?
C13 N5 Ru2 117.4(7) . . ?
C11 N6 C10 115.2(10) . . ?
C11 N6 Ru3 123.6(8) . . ?
C10 N6 Ru3 121.0(8) . . ?
C29 N7 C56 115.9(9) . . ?
C29 N7 Ru3 119.1(7) . . ?
C56 N7 Ru3 124.9(8) . . ?
C22 N8 C23 116.1(9) . . ?
C22 N8 Ru3 129.3(7) . . ?
C23 N8 Ru3 114.7(7) . . ?
C36 N9 C43 115.8(9) . . ?
C36 N9 Ru2 129.0(7) . . ?
C43 N9 Ru2 115.2(7) . . ?
C39 N10 C52 121.9(9) . . ?
C39 N10 Ru3 119.4(7) . . ?
C52 N10 Ru3 118.6(8) . . ?
N1 C1 C2 123.0(10) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C8 120.9(11) . . ?
C1 C2 H2 119.5 . . ?
C8 C2 H2 119.5 . . ?
N2 C3 C4 121.2(10) . . ?
N2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.1(10) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C7 116.2(10) . . ?
C4 C5 C20 122.1(10) . . ?
C7 C5 C20 121.7(10) . . ?
C9 C6 N1 122.6(11) . . ?
C9 C6 H6 118.7 . . ?
N1 C6 H6 118.7 . . ?
C46 C7 C5 120.4(10) . . ?
C46 C7 H7 119.8 . . ?
C5 C7 H7 119.8 . . ?
C2 C8 C9 115.2(10) . . ?
C2 C8 C32 122.1(11) . . ?
C9 C8 C32 122.7(11) . . ?
C6 C9 C8 121.9(11) . . ?
C6 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
N6 C10 C27 123.5(11) . . ?
N6 C10 H10 118.3 . . ?
C27 C10 H10 118.3 . . ?
N6 C11 C12 123.6(11) . . ?
N6 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C21 C12 C11 120.1(11) . . ?
C21 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5 C13 C25 119.9(10) . . ?
N5 C13 C35 112.1(10) . . ?
C25 C13 C35 127.9(11) . . ?
N5 C14 C15 120.0(10) . . ?
N5 C14 C43 113.7(10) . . ?
C15 C14 C43 126.3(10) . . ?
C19 C15 C14 118.2(11) . . ?
C19 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N3 C16 C17 122.6(11) . . ?
N3 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C34 C17 C16 119.8(11) . . ?
C34 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
O8 C18 O7 128.2(11) . . ?
O8 C18 C36 117.7(11) . . ?
O7 C18 C36 114.1(11) . . ?
C25 C19 C15 120.5(11) . . ?
C25 C19 H19 119.7 . . ?
C15 C19 H19 119.7 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C21 C12 116.1(11) . . ?
C27 C21 C60 123.9(12) . . ?
C12 C21 C60 120.0(12) . . ?
N8 C22 C30 121.9(10) . . ?
N8 C22 C38 118.5(10) . . ?
C30 C22 C38 119.6(10) . . ?
N8 C23 C24 123.2(10) . . ?
N8 C23 C39 113.9(9) . . ?
C24 C23 C39 122.8(10) . . ?
C31 C24 C23 119.0(10) . . ?
C31 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C13 C25 C19 119.1(11) . . ?
C13 C25 H25 120.5 . . ?
C19 C25 H25 120.5 . . ?
C50 C26 N3 122.7(11) . . ?
C50 C26 H26 118.7 . . ?
N3 C26 H26 118.7 . . ?
C21 C27 C10 121.3(11) . . ?
C21 C27 H27 119.4 . . ?
C10 C27 H27 119.4 . . ?
N4 C28 C49 122.4(11) . . ?
N4 C28 H28 118.8 . . ?
C49 C28 H28 118.8 . . ?
N7 C29 C51 123.6(10) . . ?
N7 C29 H29 118.2 . . ?
C51 C29 H29 118.2 . . ?
C31 C30 C22 120.5(11) . . ?
C31 C30 H30 119.7 . . ?
C22 C30 H30 119.7 . . ?
C30 C31 C24 119.0(11) . . ?
C30 C31 H31 120.5 . . ?
C24 C31 H31 120.5 . . ?
C8 C32 H32A 109.5 . . ?
C8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C50 C34 C17 117.0(10) . . ?
C50 C34 C33 122.6(12) . . ?
C17 C34 C33 120.4(11) . . ?
O6 C35 O5 123.9(11) . . ?
O6 C35 C13 121.8(11) . . ?
O5 C35 C13 114.3(10) . . ?
N9 C36 C37 123.1(10) . . ?
N9 C36 C18 116.9(10) . . ?
C37 C36 C18 119.9(10) . . ?
C45 C37 C36 119.1(10) . . ?
C45 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
O12 C38 O11 129.2(11) . . ?
O12 C38 C22 114.9(12) . . ?
O11 C38 C22 115.9(11) . . ?
N10 C39 C40 119.2(10) . . ?
N10 C39 C23 114.2(9) . . ?
C40 C39 C23 126.6(11) . . ?
C41 C40 C39 119.4(11) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 119.4(11) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C52 C42 C41 119.9(11) . . ?
C52 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 N9 123.1(10) . . ?
C44 C43 C14 123.6(10) . . ?
N9 C43 C14 113.4(9) . . ?
C45 C44 C43 118.9(10) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C37 C45 C44 119.8(10) . . ?
C37 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
N2 C46 C7 122.2(10) . . ?
N2 C46 H46 118.9 . . ?
C7 C46 H46 118.9 . . ?
C59 C47 C48 121.6(11) . . ?
C59 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 116.2(11) . . ?
C47 C48 C58 122.4(11) . . ?
C49 C48 C58 121.2(12) . . ?
C28 C49 C48 120.6(11) . . ?
C28 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C26 C50 C34 121.4(11) . . ?
C26 C50 H50 119.3 . . ?
C34 C50 H50 119.3 . . ?
C29 C51 C54 120.9(10) . . ?
C29 C51 H51 119.6 . . ?
C54 C51 H51 119.6 . . ?
N10 C52 C42 120.1(10) . . ?
N10 C52 C53 110.4(10) . . ?
C42 C52 C53 129.5(11) . . ?
O10 C53 O9 122.1(11) . . ?
O10 C53 C52 121.4(12) . . ?
O9 C53 C52 116.4(11) . . ?
C51 C54 C55 116.9(10) . . ?
C51 C54 C57 122.4(10) . . ?
C55 C54 C57 120.7(11) . . ?
C56 C55 C54 119.0(10) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
N7 C56 C55 123.6(11) . . ?
N7 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N4 C59 C47 122.2(11) . . ?
N4 C59 H59 118.9 . . ?
C47 C59 H59 118.9 . . ?
C21 C60 H60A 109.5 . . ?
C21 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C21 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F4A B3A F1A 109.4(15) . . ?
F4A B3A F2A 108.9(14) . . ?
F1A B3A F2A 110.0(15) . . ?
F4A B3A F3A 109.9(15) . . ?
F1A B3A F3A 108.2(14) . . ?
F2A B3A F3A 110.4(15) . . ?
F1B B3B F3B 111.1(15) . . ?
F1B B3B F4B 110.7(15) . . ?
F3B B3B F4B 110.4(15) . . ?
F1B B3B F2B 108.3(15) . . ?
F3B B3B F2B 108.9(15) . . ?
F4B B3B F2B 107.3(15) . . ?


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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru1 O1 Ru2 -38(38) . . . . ?
O4 Ru1 O1 Ru2 167.8(16) . . . . ?
O3 Ru1 O1 Ru2 -12.4(16) . . . . ?
N1 Ru1 O1 Ru2 -99.1(16) . . . . ?
N2 Ru1 O1 Ru2 80.6(16) . . . . ?
N5 Ru2 O1 Ru1 3(3) . . . . ?
O5 Ru2 O1 Ru1 5.2(16) . . . . ?
N3 Ru2 O1 Ru1 91.1(16) . . . . ?
N9 Ru2 O1 Ru1 -177.4(15) . . . . ?
N4 Ru2 O1 Ru1 -85.6(16) . . . . ?
O1 Ru1 O2 Ru3 -145(36) . . . . ?
O4 Ru1 O2 Ru3 8.8(14) . . . . ?
O3 Ru1 O2 Ru3 -170.9(14) . . . . ?
N1 Ru1 O2 Ru3 -84.3(15) . . . . ?
N2 Ru1 O2 Ru3 96.1(15) . . . . ?
N10 Ru3 O2 Ru1 -7(3) . . . . ?
O9 Ru3 O2 Ru1 4.3(15) . . . . ?
N7 Ru3 O2 Ru1 -82.4(15) . . . . ?
N8 Ru3 O2 Ru1 -174.2(14) . . . . ?
N6 Ru3 O2 Ru1 93.3(15) . . . . ?
O1 Ru2 O5 C35 -179.6(7) . . . . ?
N5 Ru2 O5 C35 0.0(7) . . . . ?
N3 Ru2 O5 C35 91.8(7) . . . . ?
N9 Ru2 O5 C35 6.1(12) . . . . ?
N4 Ru2 O5 C35 -87.5(7) . . . . ?
O2 Ru3 O9 C53 178.1(7) . . . . ?
N10 Ru3 O9 C53 -3.7(7) . . . . ?
N7 Ru3 O9 C53 -94.0(7) . . . . ?
N8 Ru3 O9 C53 -5.4(11) . . . . ?
N6 Ru3 O9 C53 84.1(7) . . . . ?
O13 S1 O16 O17 178.1(6) . . . . ?
O14 S1 O16 O17 58.3(6) . . . . ?
O15 S1 O16 O17 -63.2(6) . . . . ?
S1 O16 O17 S2 131.0(5) . . . . ?
O19 S2 O17 O16 62.0(6) . . . . ?
O18 S2 O17 O16 180.0(6) . . . . ?
O20 S2 O17 O16 -60.9(6) . . . . ?
O2 Ru1 N1 C1 -51.8(8) . . . . ?
O1 Ru1 N1 C1 127.7(8) . . . . ?
O4 Ru1 N1 C1 -141.9(7) . . . . ?
O3 Ru1 N1 C1 38.0(7) . . . . ?
N2 Ru1 N1 C1 -34(19) . . . . ?
O2 Ru1 N1 C6 127.8(8) . . . . ?
O1 Ru1 N1 C6 -52.6(8) . . . . ?
O4 Ru1 N1 C6 37.8(8) . . . . ?
O3 Ru1 N1 C6 -142.3(8) . . . . ?
N2 Ru1 N1 C6 146(18) . . . . ?
O2 Ru1 N2 C46 -127.2(8) . . . . ?
O1 Ru1 N2 C46 53.3(8) . . . . ?
O4 Ru1 N2 C46 -37.1(8) . . . . ?
O3 Ru1 N2 C46 143.0(8) . . . . ?
N1 Ru1 N2 C46 -145(18) . . . . ?
O2 Ru1 N2 C3 53.4(7) . . . . ?
O1 Ru1 N2 C3 -126.2(7) . . . . ?
O4 Ru1 N2 C3 143.4(7) . . . . ?
O3 Ru1 N2 C3 -36.5(7) . . . . ?
N1 Ru1 N2 C3 35(19) . . . . ?
O1 Ru2 N3 C16 -55.3(8) . . . . ?
N5 Ru2 N3 C16 116.2(8) . . . . ?
O5 Ru2 N3 C16 38.1(8) . . . . ?
N9 Ru2 N3 C16 -166.5(8) . . . . ?
N4 Ru2 N3 C16 50(6) . . . . ?
O1 Ru2 N3 C26 124.2(8) . . . . ?
N5 Ru2 N3 C26 -64.3(9) . . . . ?
O5 Ru2 N3 C26 -142.4(9) . . . . ?
N9 Ru2 N3 C26 13.0(9) . . . . ?
N4 Ru2 N3 C26 -131(6) . . . . ?
O1 Ru2 N4 C28 -97.9(8) . . . . ?
N5 Ru2 N4 C28 90.6(8) . . . . ?
O5 Ru2 N4 C28 168.7(8) . . . . ?
N3 Ru2 N4 C28 157(6) . . . . ?
N9 Ru2 N4 C28 13.3(8) . . . . ?
O1 Ru2 N4 C59 84.4(8) . . . . ?
N5 Ru2 N4 C59 -87.0(8) . . . . ?
O5 Ru2 N4 C59 -8.9(8) . . . . ?
N3 Ru2 N4 C59 -20(6) . . . . ?
N9 Ru2 N4 C59 -164.3(8) . . . . ?
O1 Ru2 N5 C14 -176.4(18) . . . . ?
O5 Ru2 N5 C14 -178.9(8) . . . . ?
N3 Ru2 N5 C14 95.4(8) . . . . ?
N9 Ru2 N5 C14 3.7(7) . . . . ?
N4 Ru2 N5 C14 -87.7(8) . . . . ?
O1 Ru2 N5 C13 2(3) . . . . ?
O5 Ru2 N5 C13 -0.9(7) . . . . ?
N3 Ru2 N5 C13 -86.6(7) . . . . ?
N9 Ru2 N5 C13 -178.3(8) . . . . ?
N4 Ru2 N5 C13 90.3(8) . . . . ?
O2 Ru3 N6 C11 99.1(8) . . . . ?
N10 Ru3 N6 C11 -90.3(9) . . . . ?
O9 Ru3 N6 C11 -168.2(9) . . . . ?
N7 Ru3 N6 C11 -145(4) . . . . ?
N8 Ru3 N6 C11 -12.6(9) . . . . ?
O2 Ru3 N6 C10 -84.8(8) . . . . ?
N10 Ru3 N6 C10 85.8(8) . . . . ?
O9 Ru3 N6 C10 7.9(8) . . . . ?
N7 Ru3 N6 C10 32(4) . . . . ?
N8 Ru3 N6 C10 163.5(8) . . . . ?
O2 Ru3 N7 C29 58.5(7) . . . . ?
N10 Ru3 N7 C29 -112.3(7) . . . . ?
O9 Ru3 N7 C29 -34.5(7) . . . . ?
N8 Ru3 N7 C29 170.0(7) . . . . ?
N6 Ru3 N7 C29 -58(4) . . . . ?
O2 Ru3 N7 C56 -119.0(8) . . . . ?
N10 Ru3 N7 C56 70.2(8) . . . . ?
O9 Ru3 N7 C56 148.0(8) . . . . ?
N8 Ru3 N7 C56 -7.5(8) . . . . ?
N6 Ru3 N7 C56 124(4) . . . . ?
O2 Ru3 N8 C22 1.8(10) . . . . ?
N10 Ru3 N8 C22 -176.1(9) . . . . ?
O9 Ru3 N8 C22 -174.3(8) . . . . ?
N7 Ru3 N8 C22 -87.0(9) . . . . ?
N6 Ru3 N8 C22 96.5(9) . . . . ?
O2 Ru3 N8 C23 -179.9(6) . . . . ?
N10 Ru3 N8 C23 2.1(7) . . . . ?
O9 Ru3 N8 C23 3.9(12) . . . . ?
N7 Ru3 N8 C23 91.2(7) . . . . ?
N6 Ru3 N8 C23 -85.2(7) . . . . ?
O1 Ru2 N9 C36 -2.9(10) . . . . ?
N5 Ru2 N9 C36 177.1(9) . . . . ?
O5 Ru2 N9 C36 171.0(8) . . . . ?
N3 Ru2 N9 C36 86.6(9) . . . . ?
N4 Ru2 N9 C36 -95.4(9) . . . . ?
O1 Ru2 N9 C43 176.9(7) . . . . ?
N5 Ru2 N9 C43 -3.2(7) . . . . ?
O5 Ru2 N9 C43 -9.3(12) . . . . ?
N3 Ru2 N9 C43 -93.7(7) . . . . ?
N4 Ru2 N9 C43 84.3(7) . . . . ?
O2 Ru3 N10 C39 -168.6(16) . . . . ?
O9 Ru3 N10 C39 -179.7(8) . . . . ?
N7 Ru3 N10 C39 -93.0(8) . . . . ?
N8 Ru3 N10 C39 -0.5(8) . . . . ?
N6 Ru3 N10 C39 90.9(8) . . . . ?
O2 Ru3 N10 C52 11(2) . . . . ?
O9 Ru3 N10 C52 0.1(7) . . . . ?
N7 Ru3 N10 C52 86.8(8) . . . . ?
N8 Ru3 N10 C52 179.3(8) . . . . ?
N6 Ru3 N10 C52 -89.3(8) . . . . ?
C6 N1 C1 C2 -2.9(14) . . . . ?
Ru1 N1 C1 C2 176.7(8) . . . . ?
N1 C1 C2 C8 2.0(16) . . . . ?
C46 N2 C3 C4 0.1(14) . . . . ?
Ru1 N2 C3 C4 179.6(8) . . . . ?
N2 C3 C4 C5 -1.4(16) . . . . ?
C3 C4 C5 C7 2.1(15) . . . . ?
C3 C4 C5 C20 -176.0(10) . . . . ?
C1 N1 C6 C9 0.9(14) . . . . ?
Ru1 N1 C6 C9 -178.7(7) . . . . ?
C4 C5 C7 C46 -1.5(15) . . . . ?
C20 C5 C7 C46 176.6(10) . . . . ?
C1 C2 C8 C9 0.9(15) . . . . ?
C1 C2 C8 C32 -178.8(10) . . . . ?
N1 C6 C9 C8 2.0(16) . . . . ?
C2 C8 C9 C6 -2.8(15) . . . . ?
C32 C8 C9 C6 176.8(10) . . . . ?
C11 N6 C10 C27 4.1(15) . . . . ?
Ru3 N6 C10 C27 -172.3(8) . . . . ?
C10 N6 C11 C12 -3.3(16) . . . . ?
Ru3 N6 C11 C12 173.0(9) . . . . ?
N6 C11 C12 C21 -0.3(18) . . . . ?
C14 N5 C13 C25 1.2(15) . . . . ?
Ru2 N5 C13 C25 -176.7(8) . . . . ?
C14 N5 C13 C35 179.4(9) . . . . ?
Ru2 N5 C13 C35 1.5(11) . . . . ?
C13 N5 C14 C15 -1.8(15) . . . . ?
Ru2 N5 C14 C15 176.1(7) . . . . ?
C13 N5 C14 C43 178.6(9) . . . . ?
Ru2 N5 C14 C43 -3.5(12) . . . . ?
N5 C14 C15 C19 1.6(15) . . . . ?
C43 C14 C15 C19 -178.9(10) . . . . ?
C26 N3 C16 C17 -0.9(15) . . . . ?
Ru2 N3 C16 C17 178.6(8) . . . . ?
N3 C16 C17 C34 -0.8(16) . . . . ?
C14 C15 C19 C25 -0.8(15) . . . . ?
C11 C12 C21 C27 3.2(17) . . . . ?
C11 C12 C21 C60 -179.1(11) . . . . ?
C23 N8 C22 C30 2.2(15) . . . . ?
Ru3 N8 C22 C30 -179.5(8) . . . . ?
C23 N8 C22 C38 -178.1(10) . . . . ?
Ru3 N8 C22 C38 0.2(15) . . . . ?
C22 N8 C23 C24 -5.5(14) . . . . ?
Ru3 N8 C23 C24 176.0(8) . . . . ?
C22 N8 C23 C39 175.1(9) . . . . ?
Ru3 N8 C23 C39 -3.4(11) . . . . ?
N8 C23 C24 C31 3.9(16) . . . . ?
C39 C23 C24 C31 -176.7(10) . . . . ?
N5 C13 C25 C19 -0.3(16) . . . . ?
C35 C13 C25 C19 -178.2(10) . . . . ?
C15 C19 C25 C13 0.2(16) . . . . ?
C16 N3 C26 C50 1.6(15) . . . . ?
Ru2 N3 C26 C50 -177.9(8) . . . . ?
C12 C21 C27 C10 -2.5(18) . . . . ?
C60 C21 C27 C10 179.9(11) . . . . ?
N6 C10 C27 C21 -1.2(18) . . . . ?
C59 N4 C28 C49 2.0(15) . . . . ?
Ru2 N4 C28 C49 -175.6(8) . . . . ?
C56 N7 C29 C51 -0.8(14) . . . . ?
Ru3 N7 C29 C51 -178.5(8) . . . . ?
N8 C22 C30 C31 2.4(17) . . . . ?
C38 C22 C30 C31 -177.2(11) . . . . ?
C22 C30 C31 C24 -4.1(17) . . . . ?
C23 C24 C31 C30 1.0(16) . . . . ?
C16 C17 C34 C50 1.9(16) . . . . ?
C16 C17 C34 C33 -179.2(10) . . . . ?
Ru2 O5 C35 O6 178.2(8) . . . . ?
Ru2 O5 C35 C13 0.7(12) . . . . ?
N5 C13 C35 O6 -178.9(10) . . . . ?
C25 C13 C35 O6 -0.9(18) . . . . ?
N5 C13 C35 O5 -1.4(13) . . . . ?
C25 C13 C35 O5 176.6(10) . . . . ?
C43 N9 C36 C37 -0.2(15) . . . . ?
Ru2 N9 C36 C37 179.5(8) . . . . ?
C43 N9 C36 C18 177.6(10) . . . . ?
Ru2 N9 C36 C18 -2.7(14) . . . . ?
O8 C18 C36 N9 -104.0(12) . . . . ?
O7 C18 C36 N9 76.3(12) . . . . ?
O8 C18 C36 C37 73.8(13) . . . . ?
O7 C18 C36 C37 -105.9(12) . . . . ?
N9 C36 C37 C45 -2.6(17) . . . . ?
C18 C36 C37 C45 179.7(11) . . . . ?
N8 C22 C38 O12 116.4(11) . . . . ?
C30 C22 C38 O12 -63.9(14) . . . . ?
N8 C22 C38 O11 -64.1(13) . . . . ?
C30 C22 C38 O11 115.6(12) . . . . ?
C52 N10 C39 C40 -1.3(15) . . . . ?
Ru3 N10 C39 C40 178.5(7) . . . . ?
C52 N10 C39 C23 179.0(9) . . . . ?
Ru3 N10 C39 C23 -1.2(12) . . . . ?
N8 C23 C39 N10 3.0(13) . . . . ?
C24 C23 C39 N10 -176.4(9) . . . . ?
N8 C23 C39 C40 -176.6(10) . . . . ?
C24 C23 C39 C40 3.9(17) . . . . ?
N10 C39 C40 C41 -0.4(16) . . . . ?
C23 C39 C40 C41 179.3(10) . . . . ?
C39 C40 C41 C42 3.0(16) . . . . ?
C40 C41 C42 C52 -4.0(16) . . . . ?
C36 N9 C43 C44 2.0(15) . . . . ?
Ru2 N9 C43 C44 -177.8(8) . . . . ?
C36 N9 C43 C14 -177.9(9) . . . . ?
Ru2 N9 C43 C14 2.4(11) . . . . ?
N5 C14 C43 C44 -179.3(10) . . . . ?
C15 C14 C43 C44 1.1(17) . . . . ?
N5 C14 C43 N9 0.6(13) . . . . ?
C15 C14 C43 N9 -179.0(10) . . . . ?
N9 C43 C44 C45 -1.0(16) . . . . ?
C14 C43 C44 C45 178.9(10) . . . . ?
C36 C37 C45 C44 3.6(17) . . . . ?
C43 C44 C45 C37 -2.0(16) . . . . ?
C3 N2 C46 C7 0.5(14) . . . . ?
Ru1 N2 C46 C7 -179.0(7) . . . . ?
C5 C7 C46 N2 0.2(15) . . . . ?
C59 C47 C48 C49 1.9(16) . . . . ?
C59 C47 C48 C58 176.7(10) . . . . ?
N4 C28 C49 C48 -1.3(17) . . . . ?
C47 C48 C49 C28 -0.7(16) . . . . ?
C58 C48 C49 C28 -175.6(10) . . . . ?
N3 C26 C50 C34 -0.5(17) . . . . ?
C17 C34 C50 C26 -1.3(17) . . . . ?
C33 C34 C50 C26 179.8(11) . . . . ?
N7 C29 C51 C54 2.6(16) . . . . ?
C39 N10 C52 C42 0.3(15) . . . . ?
Ru3 N10 C52 C42 -179.5(8) . . . . ?
C39 N10 C52 C53 -177.3(9) . . . . ?
Ru3 N10 C52 C53 2.9(11) . . . . ?
C41 C42 C52 N10 2.4(16) . . . . ?
C41 C42 C52 C53 179.5(10) . . . . ?
Ru3 O9 C53 O10 -171.3(8) . . . . ?
Ru3 O9 C53 C52 6.4(12) . . . . ?
N10 C52 C53 O10 171.7(9) . . . . ?
C42 C52 C53 O10 -5.6(18) . . . . ?
N10 C52 C53 O9 -6.0(13) . . . . ?
C42 C52 C53 O9 176.6(10) . . . . ?
C29 C51 C54 C55 -3.7(15) . . . . ?
C29 C51 C54 C57 178.9(10) . . . . ?
C51 C54 C55 C56 3.1(15) . . . . ?
C57 C54 C55 C56 -179.4(9) . . . . ?
C29 N7 C56 C55 0.3(14) . . . . ?
Ru3 N7 C56 C55 177.8(7) . . . . ?
C54 C55 C56 N7 -1.5(15) . . . . ?
C28 N4 C59 C47 -0.9(15) . . . . ?
Ru2 N4 C59 C47 176.9(8) . . . . ?
C48 C47 C59 N4 -1.1(17) . . . . ?


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

#=========================================================================
#          END of CIF
#=========================================================================
