# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 1421543'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H40 Cl N3 O5 Ru'
_chemical_formula_weight         845.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   34.655(3)
_cell_length_b                   10.7672(8)
_cell_length_c                   23.2262(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.455(8)
_cell_angle_gamma                90.00
_cell_volume                     8522.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      26.2295

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9190
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1409 (selected reflections only, before parameter refinement)
 R(int) =  0.0808 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53344
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7457
_reflns_number_gt                6081
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 eqiv $1 -0.5-x, 2.5-y, 1-z
 eqiv $2 x, 3-y, 0.5+z
 eqiv $3 x, 2-y, 0.5+z
 dfix -2.11 h37a h54a h35 h46b h31 h56c_$1 h37a h54b h22 h46c h31 h46a_$1
 dfix -2.11 h27b h56b_$3 h25 h56a_$3
 simu .01 c1 > N43 
 dfix 1.34 c17 o4 c24 o5
 dfix 1.43 c20 o4 c27 o5
 AFIX 66 on Ph rings
 dfix 1.53 c37 c44 c44 c45 c45 c46
 dfix 1.53 c37 c54 c54 c55 c55 c56
 dfix -3.6 c37 c46
 same c37 c54 c55 c56
 simu .005 c37 > c56
 same c101 cl2 cl1
 simu .005 c101 > cl2
 dfix 1.75 c101 cl1 c101 cl2
 dfix -2.8 cl1 cl2 
;

_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)+(0.1694P)²+249.5681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7457
_refine_ls_number_parameters     435
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.3601
_refine_ls_wR_factor_gt          0.3483
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.35412(3) 1.22588(8) 0.57749(4) 0.0318(3) Uani 1 1 d . . .
C1 C -0.3993(4) 1.1828(15) 0.5262(7) 0.060(3) Uani 1 1 d U . .
C2 C -0.3495(4) 1.0594(11) 0.6026(5) 0.041(3) Uani 1 1 d U . .
O1 O -0.4278(3) 1.1562(13) 0.4947(6) 0.089(4) Uani 1 1 d U . .
O2 O -0.3498(3) 0.9601(10) 0.6218(5) 0.067(3) Uani 1 1 d U . .
O3 O -0.3001(2) 1.5005(8) 0.5815(4) 0.0450(19) Uani 1 1 d U . .
C3 C -0.3234(3) 1.4344(10) 0.6032(5) 0.036(2) Uani 1 1 d U . .
C4 C -0.3661(3) 1.4323(10) 0.5871(5) 0.038(2) Uani 1 1 d U . .
C5 C -0.3824(3) 1.3568(11) 0.6295(5) 0.036(2) Uani 1 1 d U . .
C6 C -0.3497(3) 1.3004(10) 0.6672(4) 0.0311(19) Uani 1 1 d U . .
C7 C -0.3134(3) 1.3354(11) 0.6476(5) 0.036(2) Uani 1 1 d U . .
C8 C -0.3902(2) 1.5250(7) 0.5489(4) 0.045(2) Uani 1 1 d GU . .
C9 C -0.4268(2) 1.4950(7) 0.5164(4) 0.054(3) Uani 1 1 d GU . .
H9 H -0.4361 1.4140 0.5165 0.065 Uiso 1 1 calc R . .
C10 C -0.4494(2) 1.5860(9) 0.4838(4) 0.070(3) Uani 1 1 d GU . .
H10 H -0.4738 1.5659 0.4621 0.084 Uiso 1 1 calc R . .
C11 C -0.4354(3) 1.7070(8) 0.4837(5) 0.077(4) Uani 1 1 d GU . .
H11 H -0.4506 1.7679 0.4619 0.093 Uiso 1 1 calc R . .
C12 C -0.3989(3) 1.7370(7) 0.5162(5) 0.081(4) Uani 1 1 d GU . .
H12 H -0.3896 1.8180 0.5161 0.097 Uiso 1 1 calc R . .
C13 C -0.3763(2) 1.6460(8) 0.5488(4) 0.063(3) Uani 1 1 d GU . .
H13 H -0.3518 1.6661 0.5705 0.076 Uiso 1 1 calc R . .
C14 C -0.42301(18) 1.3665(7) 0.6421(4) 0.041(2) Uani 1 1 d GU . .
C15 C -0.4488(2) 1.2667(6) 0.6372(4) 0.050(3) Uani 1 1 d GU . .
H15 H -0.4413 1.1900 0.6244 0.061 Uiso 1 1 calc R . .
C16 C -0.4858(2) 1.2814(7) 0.6513(4) 0.056(3) Uani 1 1 d GU . .
H16 H -0.5031 1.2146 0.6480 0.067 Uiso 1 1 calc R . .
C17 C -0.49705(18) 1.3959(8) 0.6704(4) 0.057(3) Uani 1 1 d GDU . .
C18 C -0.4712(2) 1.4958(6) 0.6754(4) 0.056(3) Uani 1 1 d GU . .
H18 H -0.4787 1.5724 0.6882 0.067 Uiso 1 1 calc R . .
C19 C -0.4342(2) 1.4811(6) 0.6613(4) 0.047(2) Uani 1 1 d GU . .
H19 H -0.4169 1.5479 0.6646 0.057 Uiso 1 1 calc R . .
O4 O -0.5326(3) 1.4218(11) 0.6851(5) 0.069(3) Uani 1 1 d DU . .
C20 C -0.5582(5) 1.3191(17) 0.6890(9) 0.083(5) Uani 1 1 d DU . .
H20A H -0.5822 1.3489 0.6994 0.125 Uiso 1 1 calc R . .
H20B H -0.5457 1.2622 0.7184 0.125 Uiso 1 1 calc R . .
H20C H -0.5640 1.2775 0.6519 0.125 Uiso 1 1 calc R . .
C21 C -0.3527(2) 1.2399(7) 0.7249(2) 0.035(2) Uani 1 1 d GU . .
C22 C -0.3335(2) 1.2997(7) 0.7750(3) 0.049(2) Uani 1 1 d GU . .
H22 H -0.3185 1.3703 0.7717 0.058 Uiso 1 1 calc RD . .
C23 C -0.3366(3) 1.2542(8) 0.8299(3) 0.055(3) Uani 1 1 d GU . .
H23 H -0.3237 1.2942 0.8635 0.066 Uiso 1 1 calc R . .
C24 C -0.3589(3) 1.1488(8) 0.8348(2) 0.055(2) Uani 1 1 d GDU . .
C25 C -0.3781(2) 1.0889(7) 0.7847(3) 0.050(3) Uani 1 1 d GU . .
H25 H -0.3931 1.0184 0.7879 0.060 Uiso 1 1 calc RD . .
C26 C -0.3750(2) 1.1345(7) 0.7297(3) 0.042(2) Uani 1 1 d GU . .
H26 H -0.3879 1.0944 0.6962 0.051 Uiso 1 1 calc R . .
O5 O -0.3601(3) 1.1125(11) 0.8911(4) 0.071(3) Uani 1 1 d DU . .
C27 C -0.3815(7) 1.0025(17) 0.8981(8) 0.095(5) Uani 1 1 d DU . .
H27A H -0.3803 0.9863 0.9390 0.142 Uiso 1 1 calc R . .
H27B H -0.3704 0.9339 0.8804 0.142 Uiso 1 1 calc RD . .
H27C H -0.4084 1.0132 0.8795 0.142 Uiso 1 1 calc R . .
C28 C -0.27257(17) 1.3078(7) 0.6796(3) 0.040(2) Uani 1 1 d GU . .
C29 C -0.2452(2) 1.4034(6) 0.6870(4) 0.049(2) Uani 1 1 d GU . .
H29 H -0.2516 1.4800 0.6693 0.058 Uiso 1 1 calc R . .
C30 C -0.2082(2) 1.3846(8) 0.7208(4) 0.060(3) Uani 1 1 d GU . .
H30 H -0.1899 1.4486 0.7257 0.072 Uiso 1 1 calc R . .
C31 C -0.19869(18) 1.2701(9) 0.7472(4) 0.063(3) Uani 1 1 d GU . .
H31 H -0.1740 1.2575 0.7699 0.076 Uiso 1 1 calc RD . .
C32 C -0.2261(2) 1.1745(7) 0.7399(4) 0.058(3) Uani 1 1 d GU . .
H32 H -0.2197 1.0979 0.7576 0.070 Uiso 1 1 calc R . .
C33 C -0.2630(2) 1.1933(7) 0.7060(4) 0.048(2) Uani 1 1 d GU . .
H33 H -0.2814 1.1294 0.7011 0.058 Uiso 1 1 calc R . .
C34 C -0.3177(4) 1.2072(11) 0.5129(5) 0.041(2) Uani 1 1 d U . .
C35 C -0.2890(4) 1.2390(12) 0.4333(5) 0.044(2) Uani 1 1 d U . .
H35 H -0.2823 1.2764 0.4004 0.053 Uiso 1 1 calc RD . .
C36 C -0.2751(4) 1.1322(12) 0.4574(5) 0.044(2) Uani 1 1 d U . .
H36 H -0.2569 1.0805 0.4445 0.053 Uiso 1 1 calc R . .
N1 N -0.3156(3) 1.2841(10) 0.4669(5) 0.046(2) Uani 1 1 d U B .
N2 N -0.2928(3) 1.1129(9) 0.5052(4) 0.0432(19) Uani 1 1 d U . .
C37 C -0.3368(4) 1.4034(15) 0.4536(7) 0.067(3) Uani 1 1 d DU . .
H37A H -0.3197 1.4636 0.4399 0.080 Uiso 1 1 calc RD A 1
H37B H -0.3445 1.4359 0.4889 0.080 Uiso 1 1 calc R A 1
C44 C -0.3748(6) 1.382(3) 0.4046(8) 0.072(3) Uiso 0.665(18) 1 d PDU B 1
H44A H -0.3907 1.3174 0.4180 0.086 Uiso 0.665(18) 1 calc PR B 1
H44B H -0.3902 1.4575 0.4003 0.086 Uiso 0.665(18) 1 calc PR B 1
C45 C -0.3665(6) 1.345(3) 0.3450(9) 0.076(4) Uiso 0.665(18) 1 d PDU B 1
H45A H -0.3509 1.4080 0.3304 0.091 Uiso 0.665(18) 1 calc PR B 1
H45B H -0.3521 1.2670 0.3479 0.091 Uiso 0.665(18) 1 calc PR B 1
C46 C -0.4054(7) 1.330(3) 0.3038(12) 0.088(5) Uiso 0.665(18) 1 d PDU B 1
H46A H -0.4027 1.2708 0.2739 0.132 Uiso 0.665(18) 1 calc PR B 1
H46B H -0.4134 1.4087 0.2861 0.132 Uiso 0.665(18) 1 calc PRD B 1
H46C H -0.4249 1.3014 0.3253 0.132 Uiso 0.665(18) 1 calc PRD B 1
C54 C -0.3543(9) 1.402(3) 0.3825(9) 0.071(3) Uiso 0.335(18) 1 d PDU B 2
H54A H -0.3645 1.4849 0.3720 0.085 Uiso 0.335(18) 1 calc PRD B 2
H54B H -0.3322 1.3902 0.3628 0.085 Uiso 0.335(18) 1 calc PRD B 2
C55 C -0.3856(10) 1.311(4) 0.3566(16) 0.076(4) Uiso 0.335(18) 1 d PDU B 2
H55A H -0.4104 1.3526 0.3434 0.091 Uiso 0.335(18) 1 calc PR B 2
H55B H -0.3891 1.2480 0.3851 0.091 Uiso 0.335(18) 1 calc PR B 2
C56 C -0.3704(12) 1.253(5) 0.305(2) 0.090(6) Uiso 0.335(18) 1 d PDU B 2
H56A H -0.3896 1.1959 0.2847 0.135 Uiso 0.335(18) 1 calc PR B 2
H56B H -0.3464 1.2087 0.3189 0.135 Uiso 0.335(18) 1 calc PR B 2
H56C H -0.3656 1.3169 0.2783 0.135 Uiso 0.335(18) 1 calc PR B 2
C38 C -0.2849(2) 1.0052(6) 0.5370(3) 0.047(2) Uani 1 1 d GU . .
C39 C -0.2934(2) 0.8877(7) 0.5133(3) 0.055(3) Uani 1 1 d GU . .
H39 H -0.3057 0.8792 0.4744 0.066 Uiso 1 1 calc R . .
C40 C -0.2836(3) 0.7828(6) 0.5478(4) 0.060(3) Uani 1 1 d GU . .
H40 H -0.2893 0.7042 0.5320 0.072 Uiso 1 1 calc R . .
C41 C -0.2653(2) 0.7955(6) 0.6059(4) 0.063(3) Uani 1 1 d GU . .
H41 H -0.2588 0.7254 0.6290 0.076 Uiso 1 1 calc R . .
C42 C -0.2568(2) 0.9131(8) 0.6296(3) 0.061(3) Uani 1 1 d GU . .
H42 H -0.2446 0.9216 0.6684 0.074 Uiso 1 1 calc R . .
N3 N -0.2666(2) 1.0180(6) 0.5951(3) 0.050(2) Uani 1 1 d GU . .
C101 C -0.4521(3) 0.872(3) 0.6331(11) 0.15(2) Uiso 0.50 1 d PGD C -1
H10A H -0.4464 0.7870 0.6237 0.186 Uiso 0.50 1 calc PR C -1
H10B H -0.4277 0.9139 0.6492 0.186 Uiso 0.50 1 calc PR C -1
Cl1 Cl -0.4775(8) 0.951(3) 0.5707(10) 0.234(11) Uiso 0.50 1 d PD C -1
Cl2 Cl -0.4854(10) 0.878(4) 0.6822(13) 0.35(2) Uiso 0.50 1 d PD C -1


_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. 
;

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 C1 1.845(16) . ?
Ru1 C2 1.883(12) . ?
Ru1 C34 2.139(12) . ?
Ru1 C5 2.199(11) . ?
Ru1 C6 2.212(10) . ?
Ru1 C4 2.279(11) . ?
Ru1 C7 2.280(11) . ?
Ru1 C3 2.511(11) . ?
C1 O1 1.154(18) . ?
C2 O2 1.160(15) . ?
O3 C3 1.246(13) . ?
C3 C4 1.460(16) . ?
C3 C7 1.480(16) . ?
C4 C5 1.466(15) . ?
C4 C8 1.488(13) . ?
C5 C6 1.436(16) . ?
C5 C14 1.492(12) . ?
C6 C7 1.462(15) . ?
C6 C21 1.510(11) . ?
C7 C28 1.505(12) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 O4 1.365(9) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O4 C20 1.431(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 O5 1.373(9) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O5 C27 1.423(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N1 1.363(16) . ?
C34 N2 1.364(15) . ?
C35 C36 1.330(18) . ?
C35 N1 1.400(16) . ?
C35 H35 0.9300 . ?
C36 N2 1.378(15) . ?
C36 H36 0.9300 . ?
N1 C37 1.484(18) . ?
N2 C38 1.375(12) . ?
C37 C44 1.595(14) . ?
C37 C54 1.654(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C44 C45 1.518(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.512(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C54 C55 1.509(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.532(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C38 C39 1.3900 . ?
C38 N3 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 N3 1.3900 . ?
C42 H42 0.9300 . ?
C101 Cl2 1.765(15) . ?
C101 Cl1 1.771(15) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?

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
C1 Ru1 C2 88.6(7) . . ?
C1 Ru1 C34 93.6(6) . . ?
C2 Ru1 C34 95.8(5) . . ?
C1 Ru1 C5 96.0(5) . . ?
C2 Ru1 C5 117.5(4) . . ?
C34 Ru1 C5 145.5(4) . . ?
C1 Ru1 C6 127.2(5) . . ?
C2 Ru1 C6 93.8(4) . . ?
C34 Ru1 C6 138.3(4) . . ?
C5 Ru1 C6 38.0(4) . . ?
C1 Ru1 C4 99.2(6) . . ?
C2 Ru1 C4 154.8(4) . . ?
C34 Ru1 C4 107.6(4) . . ?
C5 Ru1 C4 38.2(4) . . ?
C6 Ru1 C4 62.4(4) . . ?
C1 Ru1 C7 158.9(5) . . ?
C2 Ru1 C7 105.4(5) . . ?
C34 Ru1 C7 100.5(4) . . ?
C5 Ru1 C7 63.6(4) . . ?
C6 Ru1 C7 37.9(4) . . ?
C4 Ru1 C7 61.7(4) . . ?
C1 Ru1 C3 130.7(6) . . ?
C2 Ru1 C3 140.3(5) . . ?
C34 Ru1 C3 88.4(4) . . ?
C5 Ru1 C3 60.6(4) . . ?
C6 Ru1 C3 59.9(4) . . ?
C4 Ru1 C3 35.1(4) . . ?
C7 Ru1 C3 35.6(4) . . ?
O1 C1 Ru1 179.2(14) . . ?
O2 C2 Ru1 172.3(11) . . ?
O3 C3 C4 127.3(11) . . ?
O3 C3 C7 127.3(11) . . ?
C4 C3 C7 105.3(9) . . ?
O3 C3 Ru1 133.8(8) . . ?
C4 C3 Ru1 63.8(6) . . ?
C7 C3 Ru1 63.7(6) . . ?
C3 C4 C5 109.5(10) . . ?
C3 C4 C8 125.1(9) . . ?
C5 C4 C8 122.0(10) . . ?
C3 C4 Ru1 81.1(6) . . ?
C5 C4 Ru1 67.9(6) . . ?
C8 C4 Ru1 133.5(8) . . ?
C6 C5 C4 106.6(9) . . ?
C6 C5 C14 125.3(9) . . ?
C4 C5 C14 125.8(10) . . ?
C6 C5 Ru1 71.5(6) . . ?
C4 C5 Ru1 73.9(6) . . ?
C14 C5 Ru1 133.1(7) . . ?
C5 C6 C7 109.2(9) . . ?
C5 C6 C21 123.4(9) . . ?
C7 C6 C21 126.1(9) . . ?
C5 C6 Ru1 70.5(6) . . ?
C7 C6 Ru1 73.5(6) . . ?
C21 C6 Ru1 132.5(7) . . ?
C6 C7 C3 107.4(9) . . ?
C6 C7 C28 125.5(9) . . ?
C3 C7 C28 124.5(9) . . ?
C6 C7 Ru1 68.5(6) . . ?
C3 C7 Ru1 80.7(6) . . ?
C28 C7 Ru1 130.9(7) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C4 121.7(7) . . ?
C13 C8 C4 118.2(7) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C5 123.0(6) . . ?
C19 C14 C5 117.0(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O4 C17 C16 125.3(7) . . ?
O4 C17 C18 114.7(7) . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 O4 C20 117.2(11) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C6 116.3(6) . . ?
C26 C21 C6 123.6(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O5 C24 C25 125.0(7) . . ?
O5 C24 C23 115.0(7) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 O5 C27 116.8(11) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C7 118.4(6) . . ?
C33 C28 C7 121.4(6) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
N1 C34 N2 103.1(10) . . ?
N1 C34 Ru1 127.9(9) . . ?
N2 C34 Ru1 129.0(9) . . ?
C36 C35 N1 106.8(10) . . ?
C36 C35 H35 126.6 . . ?
N1 C35 H35 126.6 . . ?
C35 C36 N2 106.8(11) . . ?
C35 C36 H36 126.6 . . ?
N2 C36 H36 126.6 . . ?
C34 N1 C35 111.1(10) . . ?
C34 N1 C37 126.4(11) . . ?
C35 N1 C37 122.4(11) . . ?
C34 N2 C38 128.8(9) . . ?
C34 N2 C36 112.2(10) . . ?
C38 N2 C36 119.0(9) . . ?
N1 C37 C44 109.6(15) . . ?
N1 C37 C54 106.2(14) . . ?
C44 C37 C54 34.9(14) . . ?
N1 C37 H37A 109.8 . . ?
C44 C37 H37A 109.8 . . ?
C54 C37 H37A 79.1 . . ?
N1 C37 H37B 109.8 . . ?
C44 C37 H37B 109.8 . . ?
C54 C37 H37B 137.6 . . ?
H37A C37 H37B 108.2 . . ?
C45 C44 C37 114.9(15) . . ?
C45 C44 H44A 108.5 . . ?
C37 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C37 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 108.0(18) . . ?
C46 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C54 C37 121(2) . . ?
C55 C54 H54A 107.2 . . ?
C37 C54 H54A 107.2 . . ?
C55 C54 H54B 107.2 . . ?
C37 C54 H54B 107.2 . . ?
H54A C54 H54B 106.8 . . ?
C54 C55 C56 105(2) . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C38 C39 123.3(7) . . ?
N2 C38 N3 116.7(7) . . ?
C39 C38 N3 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
N3 C42 C41 120.0 . . ?
N3 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 N3 C38 120.0 . . ?
Cl2 C101 Cl1 103.1(12) . . ?
Cl2 C101 H10A 111.1 . . ?
Cl1 C101 H10A 111.1 . . ?
Cl2 C101 H10B 111.1 . . ?
Cl1 C101 H10B 111.1 . . ?
H10A C101 H10B 109.1 . . ?

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
C2 Ru1 C1 O1 92(100) . . . . ?
C34 Ru1 C1 O1 -173(100) . . . . ?
C5 Ru1 C1 O1 -26(100) . . . . ?
C6 Ru1 C1 O1 -2(100) . . . . ?
C4 Ru1 C1 O1 -64(100) . . . . ?
C7 Ru1 C1 O1 -40(100) . . . . ?
C3 Ru1 C1 O1 -82(100) . . . . ?
C1 Ru1 C2 O2 -79(10) . . . . ?
C34 Ru1 C2 O2 -173(10) . . . . ?
C5 Ru1 C2 O2 17(10) . . . . ?
C6 Ru1 C2 O2 48(10) . . . . ?
C4 Ru1 C2 O2 30(10) . . . . ?
C7 Ru1 C2 O2 85(10) . . . . ?
C3 Ru1 C2 O2 93(10) . . . . ?
C1 Ru1 C3 O3 -86.5(13) . . . . ?
C2 Ru1 C3 O3 103.9(13) . . . . ?
C34 Ru1 C3 O3 6.9(12) . . . . ?
C5 Ru1 C3 O3 -157.5(13) . . . . ?
C6 Ru1 C3 O3 158.5(13) . . . . ?
C4 Ru1 C3 O3 -117.6(14) . . . . ?
C7 Ru1 C3 O3 117.6(14) . . . . ?
C1 Ru1 C3 C4 31.1(10) . . . . ?
C2 Ru1 C3 C4 -138.5(8) . . . . ?
C34 Ru1 C3 C4 124.4(7) . . . . ?
C5 Ru1 C3 C4 -39.9(6) . . . . ?
C6 Ru1 C3 C4 -84.0(7) . . . . ?
C7 Ru1 C3 C4 -124.9(9) . . . . ?
C1 Ru1 C3 C7 155.9(8) . . . . ?
C2 Ru1 C3 C7 -13.6(9) . . . . ?
C34 Ru1 C3 C7 -110.7(7) . . . . ?
C5 Ru1 C3 C7 85.0(7) . . . . ?
C6 Ru1 C3 C7 40.9(6) . . . . ?
C4 Ru1 C3 C7 124.9(9) . . . . ?
O3 C3 C4 C5 -170.8(11) . . . . ?
C7 C3 C4 C5 13.0(12) . . . . ?
Ru1 C3 C4 C5 62.7(8) . . . . ?
O3 C3 C4 C8 -11.5(18) . . . . ?
C7 C3 C4 C8 172.4(10) . . . . ?
Ru1 C3 C4 C8 -137.9(11) . . . . ?
O3 C3 C4 Ru1 126.5(11) . . . . ?
C7 C3 C4 Ru1 -49.7(7) . . . . ?
C1 Ru1 C4 C3 -156.6(8) . . . . ?
C2 Ru1 C4 C3 96.9(12) . . . . ?
C34 Ru1 C4 C3 -59.8(7) . . . . ?
C5 Ru1 C4 C3 115.3(9) . . . . ?
C6 Ru1 C4 C3 76.0(7) . . . . ?
C7 Ru1 C4 C3 32.8(6) . . . . ?
C1 Ru1 C4 C5 88.0(8) . . . . ?
C2 Ru1 C4 C5 -18.4(15) . . . . ?
C34 Ru1 C4 C5 -175.2(7) . . . . ?
C6 Ru1 C4 C5 -39.3(6) . . . . ?
C7 Ru1 C4 C5 -82.5(7) . . . . ?
C3 Ru1 C4 C5 -115.3(9) . . . . ?
C1 Ru1 C4 C8 -25.7(11) . . . . ?
C2 Ru1 C4 C8 -132.2(12) . . . . ?
C34 Ru1 C4 C8 71.0(11) . . . . ?
C5 Ru1 C4 C8 -113.8(13) . . . . ?
C6 Ru1 C4 C8 -153.1(12) . . . . ?
C7 Ru1 C4 C8 163.7(12) . . . . ?
C3 Ru1 C4 C8 130.9(13) . . . . ?
C3 C4 C5 C6 -6.9(12) . . . . ?
C8 C4 C5 C6 -167.0(10) . . . . ?
Ru1 C4 C5 C6 64.5(7) . . . . ?
C3 C4 C5 C14 156.7(10) . . . . ?
C8 C4 C5 C14 -3.5(17) . . . . ?
Ru1 C4 C5 C14 -132.0(11) . . . . ?
C3 C4 C5 Ru1 -71.3(8) . . . . ?
C8 C4 C5 Ru1 128.5(10) . . . . ?
C1 Ru1 C5 C6 148.5(8) . . . . ?
C2 Ru1 C5 C6 57.0(8) . . . . ?
C34 Ru1 C5 C6 -106.1(9) . . . . ?
C4 Ru1 C5 C6 -114.3(9) . . . . ?
C7 Ru1 C5 C6 -37.3(6) . . . . ?
C3 Ru1 C5 C6 -77.6(7) . . . . ?
C1 Ru1 C5 C4 -97.2(8) . . . . ?
C2 Ru1 C5 C4 171.3(7) . . . . ?
C34 Ru1 C5 C4 8.2(11) . . . . ?
C6 Ru1 C5 C4 114.3(9) . . . . ?
C7 Ru1 C5 C4 76.9(7) . . . . ?
C3 Ru1 C5 C4 36.6(6) . . . . ?
C1 Ru1 C5 C14 27.1(11) . . . . ?
C2 Ru1 C5 C14 -64.4(11) . . . . ?
C34 Ru1 C5 C14 132.5(10) . . . . ?
C6 Ru1 C5 C14 -121.4(13) . . . . ?
C4 Ru1 C5 C14 124.3(13) . . . . ?
C7 Ru1 C5 C14 -158.7(12) . . . . ?
C3 Ru1 C5 C14 161.0(12) . . . . ?
C4 C5 C6 C7 -2.3(12) . . . . ?
C14 C5 C6 C7 -165.9(10) . . . . ?
Ru1 C5 C6 C7 63.8(7) . . . . ?
C4 C5 C6 C21 165.3(9) . . . . ?
C14 C5 C6 C21 1.6(16) . . . . ?
Ru1 C5 C6 C21 -128.6(9) . . . . ?
C4 C5 C6 Ru1 -66.1(7) . . . . ?
C14 C5 C6 Ru1 130.3(11) . . . . ?
C1 Ru1 C6 C5 -40.7(10) . . . . ?
C2 Ru1 C6 C5 -131.8(7) . . . . ?
C34 Ru1 C6 C5 125.2(7) . . . . ?
C4 Ru1 C6 C5 39.5(6) . . . . ?
C7 Ru1 C6 C5 117.9(9) . . . . ?
C3 Ru1 C6 C5 79.6(7) . . . . ?
C1 Ru1 C6 C7 -158.6(8) . . . . ?
C2 Ru1 C6 C7 110.3(7) . . . . ?
C34 Ru1 C6 C7 7.3(10) . . . . ?
C5 Ru1 C6 C7 -117.9(9) . . . . ?
C4 Ru1 C6 C7 -78.5(7) . . . . ?
C3 Ru1 C6 C7 -38.3(6) . . . . ?
C1 Ru1 C6 C21 77.1(12) . . . . ?
C2 Ru1 C6 C21 -13.9(10) . . . . ?
C34 Ru1 C6 C21 -116.9(10) . . . . ?
C5 Ru1 C6 C21 117.8(12) . . . . ?
C4 Ru1 C6 C21 157.3(11) . . . . ?
C7 Ru1 C6 C21 -124.2(12) . . . . ?
C3 Ru1 C6 C21 -162.5(11) . . . . ?
C5 C6 C7 C3 10.4(12) . . . . ?
C21 C6 C7 C3 -156.7(9) . . . . ?
Ru1 C6 C7 C3 72.3(8) . . . . ?
C5 C6 C7 C28 172.4(10) . . . . ?
C21 C6 C7 C28 5.2(17) . . . . ?
Ru1 C6 C7 C28 -125.7(10) . . . . ?
C5 C6 C7 Ru1 -61.9(7) . . . . ?
C21 C6 C7 Ru1 131.0(10) . . . . ?
O3 C3 C7 C6 169.7(11) . . . . ?
C4 C3 C7 C6 -14.2(12) . . . . ?
Ru1 C3 C7 C6 -63.9(7) . . . . ?
O3 C3 C7 C28 7.5(18) . . . . ?
C4 C3 C7 C28 -176.4(10) . . . . ?
Ru1 C3 C7 C28 133.9(11) . . . . ?
O3 C3 C7 Ru1 -126.4(11) . . . . ?
C4 C3 C7 Ru1 49.7(8) . . . . ?
C1 Ru1 C7 C6 53.7(18) . . . . ?
C2 Ru1 C7 C6 -76.1(7) . . . . ?
C34 Ru1 C7 C6 -175.1(7) . . . . ?
C5 Ru1 C7 C6 37.4(6) . . . . ?
C4 Ru1 C7 C6 80.5(7) . . . . ?
C3 Ru1 C7 C6 112.9(9) . . . . ?
C1 Ru1 C7 C3 -59.2(18) . . . . ?
C2 Ru1 C7 C3 171.0(6) . . . . ?
C34 Ru1 C7 C3 72.0(7) . . . . ?
C5 Ru1 C7 C3 -75.5(7) . . . . ?
C6 Ru1 C7 C3 -112.9(9) . . . . ?
C4 Ru1 C7 C3 -32.4(6) . . . . ?
C1 Ru1 C7 C28 172.6(15) . . . . ?
C2 Ru1 C7 C28 42.9(10) . . . . ?
C34 Ru1 C7 C28 -56.2(10) . . . . ?
C5 Ru1 C7 C28 156.3(10) . . . . ?
C6 Ru1 C7 C28 118.9(12) . . . . ?
C4 Ru1 C7 C28 -160.6(10) . . . . ?
C3 Ru1 C7 C28 -128.2(12) . . . . ?
C3 C4 C8 C9 153.4(9) . . . . ?
C5 C4 C8 C9 -49.6(13) . . . . ?
Ru1 C4 C8 C9 39.3(13) . . . . ?
C3 C4 C8 C13 -30.2(14) . . . . ?
C5 C4 C8 C13 126.7(10) . . . . ?
Ru1 C4 C8 C13 -144.3(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C4 C8 C9 C10 176.3(9) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C4 C8 C13 C12 -176.4(9) . . . . ?
C6 C5 C14 C15 -76.0(12) . . . . ?
C4 C5 C14 C15 123.4(10) . . . . ?
Ru1 C5 C14 C15 21.5(13) . . . . ?
C6 C5 C14 C19 102.2(11) . . . . ?
C4 C5 C14 C19 -58.4(13) . . . . ?
Ru1 C5 C14 C19 -160.3(7) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C5 C14 C15 C16 178.1(9) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 O4 179.4(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
O4 C17 C18 C19 -179.5(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C5 C14 C19 C18 -178.2(9) . . . . ?
C16 C17 O4 C20 9.4(17) . . . . ?
C18 C17 O4 C20 -171.2(12) . . . . ?
C5 C6 C21 C22 -111.7(10) . . . . ?
C7 C6 C21 C22 53.7(12) . . . . ?
Ru1 C6 C21 C22 154.8(7) . . . . ?
C5 C6 C21 C26 64.5(12) . . . . ?
C7 C6 C21 C26 -130.1(10) . . . . ?
Ru1 C6 C21 C26 -29.0(12) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C6 C21 C22 C23 176.3(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 O5 -179.7(10) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
O5 C24 C25 C26 179.6(11) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C6 C21 C26 C25 -176.1(9) . . . . ?
C25 C24 O5 C27 2.5(18) . . . . ?
C23 C24 O5 C27 -177.9(13) . . . . ?
C6 C7 C28 C29 -132.5(10) . . . . ?
C3 C7 C28 C29 26.5(13) . . . . ?
Ru1 C7 C28 C29 136.2(7) . . . . ?
C6 C7 C28 C33 41.6(13) . . . . ?
C3 C7 C28 C33 -159.3(9) . . . . ?
Ru1 C7 C28 C33 -49.6(11) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C7 C28 C29 C30 174.2(8) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C7 C28 C33 C32 -174.0(8) . . . . ?
C1 Ru1 C34 N1 72.9(12) . . . . ?
C2 Ru1 C34 N1 161.8(11) . . . . ?
C5 Ru1 C34 N1 -33.2(16) . . . . ?
C6 Ru1 C34 N1 -95.9(12) . . . . ?
C4 Ru1 C34 N1 -28.0(12) . . . . ?
C7 Ru1 C34 N1 -91.4(11) . . . . ?
C3 Ru1 C34 N1 -57.8(11) . . . . ?
C1 Ru1 C34 N2 -102.7(12) . . . . ?
C2 Ru1 C34 N2 -13.8(12) . . . . ?
C5 Ru1 C34 N2 151.2(10) . . . . ?
C6 Ru1 C34 N2 88.5(12) . . . . ?
C4 Ru1 C34 N2 156.4(11) . . . . ?
C7 Ru1 C34 N2 93.0(11) . . . . ?
C3 Ru1 C34 N2 126.6(11) . . . . ?
N1 C35 C36 N2 -0.3(15) . . . . ?
N2 C34 N1 C35 -1.9(14) . . . . ?
Ru1 C34 N1 C35 -178.4(9) . . . . ?
N2 C34 N1 C37 -179.6(12) . . . . ?
Ru1 C34 N1 C37 4.0(19) . . . . ?
C36 C35 N1 C34 1.5(15) . . . . ?
C36 C35 N1 C37 179.2(12) . . . . ?
N1 C34 N2 C38 -176.1(11) . . . . ?
Ru1 C34 N2 C38 0.3(19) . . . . ?
N1 C34 N2 C36 1.7(14) . . . . ?
Ru1 C34 N2 C36 178.2(9) . . . . ?
C35 C36 N2 C34 -0.9(15) . . . . ?
C35 C36 N2 C38 177.2(11) . . . . ?
C34 N1 C37 C44 -98.9(16) . . . . ?
C35 N1 C37 C44 83.8(16) . . . . ?
C34 N1 C37 C54 -135.5(17) . . . . ?
C35 N1 C37 C54 47.1(19) . . . . ?
N1 C37 C44 C45 -66(2) . . . . ?
C54 C37 C44 C45 25(2) . . . . ?
C37 C44 C45 C46 -179(2) . . . . ?
N1 C37 C54 C55 66(3) . . . . ?
C44 C37 C54 C55 -35(3) . . . . ?
C37 C54 C55 C56 -131(3) . . . . ?
C34 N2 C38 C39 116.6(12) . . . . ?
C36 N2 C38 C39 -61.1(12) . . . . ?
C34 N2 C38 N3 -65.0(13) . . . . ?
C36 N2 C38 N3 117.2(10) . . . . ?
N2 C38 C39 C40 178.3(8) . . . . ?
N3 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 N3 0.0 . . . . ?
C41 C42 N3 C38 0.0 . . . . ?
N2 C38 N3 C42 -178.4(7) . . . . ?
C39 C38 N3 C42 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.643
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1421544'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H37 F3 N2 O8 Ru S'
_chemical_formula_weight         893.87

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   24.1374(17)
_cell_length_b                   14.9455(10)
_cell_length_c                   24.6819(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6170(10)
_cell_angle_gamma                90.00
_cell_volume                     8094.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6171
_cell_measurement_theta_min      2.270
_cell_measurement_theta_max      27.0955

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3656
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9097
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0887 (selected reflections only, before parameter refinement)
 R(int) =  0.0638 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76067
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.03
_reflns_number_total             14300
_reflns_number_gt                7852
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 simu .01 $c
 simu .01 $f
 isor .01 $f
 isor .01 c201 o201 o202 o203
 delu .01 s201 o203
 dfix 0.89 .01 o3 h3
 dfix 0.89 .01 o103 h103
;

_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)+(0.0515P)²+0.0000P] 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       ?
_refine_ls_number_reflns         14300
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.276400(19) -0.00487(3) 0.329216(19) 0.03624(14) Uani 1 1 d . . .
C1 C 0.2511(3) -0.0320(4) 0.3899(3) 0.0510(16) Uani 1 1 d . . .
C2 C 0.2478(3) -0.1162(4) 0.2927(3) 0.0517(16) Uani 1 1 d . . .
C3 C 0.3217(2) 0.1145(3) 0.3028(2) 0.0380(13) Uani 1 1 d U . .
C4 C 0.2767(2) 0.0748(3) 0.2501(2) 0.0339(12) Uani 1 1 d U . .
C5 C 0.2182(2) 0.0849(3) 0.2546(2) 0.0318(12) Uani 1 1 d U . .
C6 C 0.2298(2) 0.1275(3) 0.3099(2) 0.0314(12) Uani 1 1 d U . .
C7 C 0.2950(2) 0.1434(3) 0.3418(2) 0.0337(12) Uani 1 1 d U . .
C8 C 0.2843(2) 0.0462(4) 0.1963(2) 0.0398(13) Uani 1 1 d U . .
C9 C 0.2467(2) -0.0170(4) 0.1572(2) 0.0457(14) Uani 1 1 d U . .
H9 H 0.2176 -0.0461 0.1663 0.055 Uiso 1 1 calc R . .
C10 C 0.2517(3) -0.0374(4) 0.1050(3) 0.0602(17) Uani 1 1 d U . .
H10 H 0.2258 -0.0796 0.0790 0.072 Uiso 1 1 calc R . .
C11 C 0.2948(3) 0.0044(5) 0.0911(3) 0.0655(18) Uani 1 1 d U . .
H11 H 0.2979 -0.0090 0.0557 0.079 Uiso 1 1 calc R . .
C12 C 0.3331(3) 0.0653(4) 0.1294(3) 0.0590(16) Uani 1 1 d U . .
H12 H 0.3628 0.0927 0.1204 0.071 Uiso 1 1 calc R . .
C13 C 0.3281(3) 0.0867(4) 0.1815(2) 0.0504(15) Uani 1 1 d U . .
H13 H 0.3544 0.1288 0.2071 0.060 Uiso 1 1 calc R . .
C14 C 0.1582(2) 0.0710(3) 0.2042(2) 0.0316(12) Uani 1 1 d U . .
C15 C 0.1187(2) 0.0021(3) 0.2004(2) 0.0371(12) Uani 1 1 d U . .
H15 H 0.1293 -0.0380 0.2319 0.045 Uiso 1 1 calc R . .
C16 C 0.0638(2) -0.0094(3) 0.1510(2) 0.0390(13) Uani 1 1 d U . .
H16 H 0.0385 -0.0572 0.1491 0.047 Uiso 1 1 calc R . .
C17 C 0.0474(2) 0.0511(4) 0.1049(2) 0.0372(13) Uani 1 1 d U . .
C18 C 0.0859(2) 0.1208(3) 0.1076(2) 0.0407(13) Uani 1 1 d U . .
H18 H 0.0749 0.1613 0.0762 0.049 Uiso 1 1 calc R . .
C19 C 0.1407(2) 0.1305(3) 0.1567(2) 0.0376(13) Uani 1 1 d U . .
H19 H 0.1664 0.1777 0.1581 0.045 Uiso 1 1 calc R . .
C20 C -0.0461(2) -0.0252(4) 0.0486(2) 0.0579(17) Uani 1 1 d . . .
H20A H -0.0819 -0.0191 0.0121 0.087 Uiso 1 1 calc R . .
H20B H -0.0574 -0.0260 0.0816 0.087 Uiso 1 1 calc R . .
H20C H -0.0257 -0.0801 0.0480 0.087 Uiso 1 1 calc R . .
C21 C 0.1816(2) 0.1631(4) 0.3264(2) 0.0353(12) Uani 1 1 d U . .
C22 C 0.1785(2) 0.2544(4) 0.3330(2) 0.0414(14) Uani 1 1 d U . .
H22 H 0.2092 0.2906 0.3316 0.050 Uiso 1 1 calc R . .
C23 C 0.1307(3) 0.2933(4) 0.3416(2) 0.0473(14) Uani 1 1 d U . .
H23 H 0.1292 0.3550 0.3453 0.057 Uiso 1 1 calc R . .
C24 C 0.0856(3) 0.2405(4) 0.3447(2) 0.0471(14) Uani 1 1 d U . .
C25 C 0.0893(2) 0.1488(4) 0.3413(2) 0.0474(14) Uani 1 1 d U . .
H25 H 0.0602 0.1126 0.3459 0.057 Uiso 1 1 calc R . .
C26 C 0.1362(2) 0.1104(4) 0.3310(2) 0.0418(14) Uani 1 1 d U . .
H26 H 0.1374 0.0487 0.3270 0.050 Uiso 1 1 calc R . .
C27 C 0.0222(3) 0.3641(5) 0.3428(3) 0.096(3) Uani 1 1 d . . .
H27A H -0.0140 0.3769 0.3485 0.144 Uiso 1 1 calc R . .
H27B H 0.0160 0.3806 0.3031 0.144 Uiso 1 1 calc R . .
H27C H 0.0558 0.3976 0.3710 0.144 Uiso 1 1 calc R . .
C28 C 0.3247(2) 0.1964(4) 0.3967(2) 0.0390(13) Uani 1 1 d U . .
C29 C 0.3667(2) 0.2619(4) 0.4004(3) 0.0506(15) Uani 1 1 d U . .
H29 H 0.3749 0.2738 0.3675 0.061 Uiso 1 1 calc R . .
C30 C 0.3966(3) 0.3097(4) 0.4522(3) 0.0648(17) Uani 1 1 d U . .
H30 H 0.4251 0.3529 0.4541 0.078 Uiso 1 1 calc R . .
C31 C 0.3846(3) 0.2941(5) 0.5011(3) 0.0702(18) Uani 1 1 d U . .
H31 H 0.4059 0.3252 0.5363 0.084 Uiso 1 1 calc R . .
C32 C 0.3413(3) 0.2324(4) 0.4980(3) 0.0620(17) Uani 1 1 d U . .
H32 H 0.3320 0.2232 0.5305 0.074 Uiso 1 1 calc R . .
C33 C 0.3115(2) 0.1842(4) 0.4460(2) 0.0512(15) Uani 1 1 d U . .
H33 H 0.2820 0.1427 0.4440 0.061 Uiso 1 1 calc R . .
C34 C 0.3640(2) -0.0585(4) 0.3762(2) 0.0426(14) Uani 1 1 d . . .
C35 C 0.4538(3) -0.1241(4) 0.3965(3) 0.0611(17) Uani 1 1 d U . .
H35 H 0.4851 -0.1525 0.3906 0.073 Uiso 1 1 calc R . .
C36 C 0.4547(3) -0.1001(4) 0.4476(3) 0.0654(18) Uani 1 1 d U . .
H36 H 0.4862 -0.1092 0.4850 0.079 Uiso 1 1 calc R . .
C37 C 0.3823(3) -0.1161(5) 0.2900(3) 0.091(3) Uani 1 1 d . . .
H37A H 0.4150 -0.1474 0.2858 0.137 Uiso 1 1 calc R . .
H37B H 0.3754 -0.0601 0.2692 0.137 Uiso 1 1 calc R . .
H37C H 0.3459 -0.1517 0.2736 0.137 Uiso 1 1 calc R . .
C38 C 0.3852(3) -0.0219(5) 0.4834(3) 0.085(2) Uani 1 1 d . . .
H38A H 0.4190 -0.0312 0.5212 0.127 Uiso 1 1 calc R . .
H38B H 0.3498 -0.0515 0.4833 0.127 Uiso 1 1 calc R . .
H38C H 0.3772 0.0411 0.4770 0.127 Uiso 1 1 calc R . .
O1 O 0.2325(2) -0.0431(3) 0.42519(19) 0.0757(14) Uani 1 1 d . . .
O2 O 0.2298(2) -0.1833(3) 0.2700(2) 0.0878(16) Uani 1 1 d . . .
O3 O 0.37992(16) 0.1186(3) 0.31090(15) 0.0487(10) Uani 1 1 d D . .
H3 H 0.4072(19) 0.134(4) 0.3467(11) 0.073 Uiso 1 1 d D . .
O4 O -0.00627(16) 0.0480(2) 0.05497(15) 0.0507(10) Uani 1 1 d . . .
O5 O 0.03527(18) 0.2720(3) 0.3513(2) 0.0726(13) Uani 1 1 d . . .
N1 N 0.3983(2) -0.0996(3) 0.3530(2) 0.0541(13) Uani 1 1 d . . .
N2 N 0.3997(2) -0.0588(3) 0.4354(2) 0.0546(13) Uani 1 1 d . . .
Ru2 Ru 0.71539(2) 0.53804(3) 0.15499(2) 0.04501(15) Uani 1 1 d . . .
C101 C 0.7378(3) 0.6522(4) 0.1874(3) 0.0575(18) Uani 1 1 d . . .
C102 C 0.7436(3) 0.5645(4) 0.0957(3) 0.0554(17) Uani 1 1 d . . .
C103 C 0.6732(3) 0.4151(4) 0.1811(3) 0.0459(14) Uani 1 1 d U . .
C104 C 0.7106(2) 0.4633(4) 0.2338(2) 0.0423(13) Uani 1 1 d U . .
C105 C 0.7725(2) 0.4608(4) 0.2363(2) 0.0421(13) Uani 1 1 d U . .
C106 C 0.7702(2) 0.4132(3) 0.1857(2) 0.0379(13) Uani 1 1 d U . .
C107 C 0.7081(2) 0.3871(3) 0.1496(2) 0.0377(13) Uani 1 1 d U . .
C108 C 0.6954(2) 0.4911(4) 0.2833(2) 0.0457(14) Uani 1 1 d U . .
C109 C 0.6524(3) 0.4421(4) 0.2953(2) 0.0534(15) Uani 1 1 d U . .
H109 H 0.6315 0.3955 0.2700 0.064 Uiso 1 1 calc R . .
C110 C 0.6407(3) 0.4621(5) 0.3442(3) 0.0642(17) Uani 1 1 d U . .
H110 H 0.6113 0.4301 0.3511 0.077 Uiso 1 1 calc R . .
C111 C 0.6722(3) 0.5286(5) 0.3823(3) 0.0652(17) Uani 1 1 d U . .
H111 H 0.6647 0.5410 0.4156 0.078 Uiso 1 1 calc R . .
C112 C 0.7149(3) 0.5774(4) 0.3719(3) 0.0636(17) Uani 1 1 d U . .
H112 H 0.7362 0.6228 0.3980 0.076 Uiso 1 1 calc R . .
C113 C 0.7259(3) 0.5588(4) 0.3226(3) 0.0556(16) Uani 1 1 d U . .
H113 H 0.7546 0.5926 0.3156 0.067 Uiso 1 1 calc R . .
C114 C 0.6867(3) 0.3256(4) 0.0979(2) 0.0467(14) Uani 1 1 d U . .
C115 C 0.7091(3) 0.3302(4) 0.0541(3) 0.0557(16) Uani 1 1 d U . .
H115 H 0.7378 0.3736 0.0571 0.067 Uiso 1 1 calc R . .
C116 C 0.6896(3) 0.2723(4) 0.0072(3) 0.0657(17) Uani 1 1 d U . .
H116 H 0.7043 0.2775 -0.0220 0.079 Uiso 1 1 calc R . .
C117 C 0.6486(3) 0.2069(5) 0.0028(3) 0.0750(19) Uani 1 1 d U . .
H117 H 0.6359 0.1671 -0.0291 0.090 Uiso 1 1 calc R . .
C118 C 0.6260(3) 0.1995(4) 0.0450(3) 0.0742(19) Uani 1 1 d U . .
H118 H 0.5979 0.1549 0.0417 0.089 Uiso 1 1 calc R . .
C119 C 0.6449(3) 0.2584(4) 0.0924(3) 0.0619(17) Uani 1 1 d U . .
H119 H 0.6295 0.2529 0.1211 0.074 Uiso 1 1 calc R . .
C120 C 0.8291(2) 0.4863(4) 0.2876(2) 0.0437(13) Uani 1 1 d U . .
C121 C 0.8472(3) 0.4372(4) 0.3397(3) 0.0567(16) Uani 1 1 d U . .
H121 H 0.8227 0.3910 0.3426 0.068 Uiso 1 1 calc R . .
C122 C 0.9015(3) 0.4566(5) 0.3875(3) 0.0695(18) Uani 1 1 d U . .
H122 H 0.9133 0.4231 0.4222 0.083 Uiso 1 1 calc R . .
C123 C 0.9387(3) 0.5254(5) 0.3845(3) 0.0658(17) Uani 1 1 d U . .
C124 C 0.9211(3) 0.5745(4) 0.3341(3) 0.0657(17) Uani 1 1 d U . .
H124 H 0.9454 0.6213 0.3317 0.079 Uiso 1 1 calc R . .
C125 C 0.8665(3) 0.5549(4) 0.2859(3) 0.0561(16) Uani 1 1 d U . .
H125 H 0.8549 0.5892 0.2515 0.067 Uiso 1 1 calc R . .
C126 C 1.0310(3) 0.6066(6) 0.4338(3) 0.131(4) Uani 1 1 d . . .
H12A H 1.0667 0.6063 0.4708 0.197 Uiso 1 1 calc R . .
H12B H 1.0104 0.6630 0.4291 0.197 Uiso 1 1 calc R . .
H12C H 1.0426 0.5979 0.4014 0.197 Uiso 1 1 calc R . .
C127 C 0.8251(2) 0.3780(4) 0.1793(2) 0.0410(13) Uani 1 1 d U . .
C128 C 0.8693(3) 0.4305(4) 0.1733(3) 0.0539(15) Uani 1 1 d U . .
H128 H 0.8641 0.4921 0.1690 0.065 Uiso 1 1 calc R . .
C129 C 0.9210(3) 0.3915(4) 0.1738(3) 0.0595(16) Uani 1 1 d U . .
H129 H 0.9505 0.4271 0.1693 0.071 Uiso 1 1 calc R . .
C130 C 0.9298(3) 0.3004(4) 0.1807(3) 0.0501(15) Uani 1 1 d U . .
C131 C 0.8865(3) 0.2480(4) 0.1863(2) 0.0506(15) Uani 1 1 d U . .
H131 H 0.8920 0.1864 0.1907 0.061 Uiso 1 1 calc R . .
C132 C 0.8344(3) 0.2870(4) 0.1855(2) 0.0505(15) Uani 1 1 d U . .
H132 H 0.8047 0.2509 0.1892 0.061 Uiso 1 1 calc R . .
C133 C 0.9951(3) 0.1760(4) 0.1902(3) 0.070(2) Uani 1 1 d . . .
H13A H 1.0343 0.1632 0.1907 0.106 Uiso 1 1 calc R . .
H13B H 0.9642 0.1443 0.1579 0.106 Uiso 1 1 calc R . .
H13C H 0.9946 0.1573 0.2272 0.106 Uiso 1 1 calc R . .
C134 C 0.6270(3) 0.5827(4) 0.1017(3) 0.0547(17) Uani 1 1 d . . .
C135 C 0.5372(3) 0.6090(5) 0.0233(3) 0.072(2) Uani 1 1 d U . .
H135 H 0.5068 0.6090 -0.0153 0.087 Uiso 1 1 calc R . .
C136 C 0.5353(3) 0.6480(5) 0.0710(3) 0.074(2) Uani 1 1 d U . .
H136 H 0.5030 0.6807 0.0719 0.089 Uiso 1 1 calc R . .
C137 C 0.6018(3) 0.6622(5) 0.1786(3) 0.080(2) Uani 1 1 d . . .
H13D H 0.5672 0.6950 0.1776 0.120 Uiso 1 1 calc R . .
H13E H 0.6370 0.7003 0.1930 0.120 Uiso 1 1 calc R . .
H13F H 0.6090 0.6116 0.2047 0.120 Uiso 1 1 calc R . .
C138 C 0.6117(3) 0.5160(4) 0.0028(3) 0.074(2) Uani 1 1 d . . .
H13G H 0.5796 0.5169 -0.0367 0.111 Uiso 1 1 calc R . .
H13H H 0.6196 0.4554 0.0168 0.111 Uiso 1 1 calc R . .
H13I H 0.6479 0.5414 0.0021 0.111 Uiso 1 1 calc R . .
O101 O 0.7529(2) 0.7207(3) 0.2094(2) 0.0863(16) Uani 1 1 d . . .
O102 O 0.7649(2) 0.5754(3) 0.0628(2) 0.0771(14) Uani 1 1 d . . .
O103 O 0.61394(18) 0.3956(3) 0.15968(18) 0.0593(11) Uani 1 1 d D . .
H103 H 0.590(2) 0.430(3) 0.170(2) 0.071 Uiso 1 1 d D . .
O104 O 0.9914(2) 0.5367(4) 0.4340(2) 0.1059(18) Uani 1 1 d . . .
O105 O 0.98373(18) 0.2689(3) 0.1826(2) 0.0701(13) Uani 1 1 d . . .
N101 N 0.5899(2) 0.6310(3) 0.1184(2) 0.0587(14) Uani 1 1 d . . .
N102 N 0.5934(2) 0.5686(3) 0.0428(2) 0.0573(14) Uani 1 1 d . . .
S201 S 0.47423(8) 0.39744(14) 0.15481(9) 0.0803(6) Uani 1 1 d U . .
C201 C 0.4852(6) 0.3220(9) 0.2115(6) 0.148(4) Uani 1 1 d U . .
F201 F 0.4846(4) 0.3716(6) 0.2574(3) 0.220(3) Uani 1 1 d U . .
F202 F 0.5404(3) 0.2820(4) 0.2306(3) 0.165(2) Uani 1 1 d U . .
F203 F 0.4447(3) 0.2588(4) 0.1985(3) 0.197(3) Uani 1 1 d U . .
O201 O 0.52292(19) 0.4607(3) 0.1787(2) 0.0749(13) Uani 1 1 d U . .
O202 O 0.4145(2) 0.4310(4) 0.1396(2) 0.1106(19) Uani 1 1 d U . .
O203 O 0.4808(2) 0.3346(4) 0.1113(2) 0.1147(19) Uani 1 1 d U . .
S301 S 0.51936(8) 0.21039(12) 0.40270(8) 0.0625(5) Uani 1 1 d . . .
C301 C 0.5573(4) 0.1585(6) 0.3610(4) 0.086(2) Uani 1 1 d . . .
F301 F 0.5197(2) 0.1311(3) 0.3087(2) 0.1165(16) Uani 1 1 d U . .
F302 F 0.5915(2) 0.0916(3) 0.3901(2) 0.1327(19) Uani 1 1 d U . .
F303 F 0.5952(2) 0.2168(4) 0.3521(2) 0.1364(19) Uani 1 1 d U . .
O301 O 0.48179(17) 0.1380(3) 0.40700(17) 0.0640(12) Uani 1 1 d . . .
O302 O 0.5680(2) 0.2338(3) 0.4585(2) 0.0951(16) Uani 1 1 d . . .
O303 O 0.4860(2) 0.2820(3) 0.3650(2) 0.0872(15) Uani 1 1 d . . .
C401 C 0.2512(3) 0.2266(4) 0.0219(3) 0.0621(17) Uani 1 1 d U . .
C402 C 0.2277(3) 0.1911(5) -0.0342(3) 0.078(2) Uani 1 1 d U . .
H402 H 0.1879 0.1694 -0.0506 0.094 Uiso 1 1 calc R . .
C403 C 0.2625(4) 0.1871(5) -0.0671(3) 0.091(2) Uani 1 1 d U . .
H403 H 0.2458 0.1626 -0.1052 0.109 Uiso 1 1 calc R . .
C404 C 0.3208(3) 0.2187(5) -0.0439(3) 0.080(2) Uani 1 1 d U . .
H404 H 0.3441 0.2150 -0.0659 0.096 Uiso 1 1 calc R . .
C405 C 0.3446(3) 0.2554(4) 0.0111(3) 0.077(2) Uani 1 1 d U . .
H405 H 0.3840 0.2782 0.0267 0.092 Uiso 1 1 calc R . .
C406 C 0.3106(3) 0.2592(4) 0.0447(3) 0.0718(19) Uani 1 1 d U . .
H406 H 0.3277 0.2838 0.0827 0.086 Uiso 1 1 calc R . .
C407 C 0.2136(3) 0.2292(5) 0.0578(3) 0.085(2) Uani 1 1 d U . .
H40A H 0.2369 0.2562 0.0958 0.128 Uiso 1 1 calc R . .
H40B H 0.2025 0.1694 0.0634 0.128 Uiso 1 1 calc R . .
H40C H 0.1774 0.2638 0.0368 0.128 Uiso 1 1 calc R . .


_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. 
;

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 C2 1.881(7) . ?
Ru1 C1 1.882(7) . ?
Ru1 C34 2.101(5) . ?
Ru1 C6 2.227(5) . ?
Ru1 C5 2.238(5) . ?
Ru1 C7 2.256(5) . ?
Ru1 C4 2.290(5) . ?
Ru1 C3 2.323(5) . ?
C1 O1 1.146(6) . ?
C2 O2 1.143(6) . ?
C3 O3 1.335(6) . ?
C3 C7 1.431(6) . ?
C3 C4 1.432(6) . ?
C4 C5 1.470(6) . ?
C4 C8 1.477(7) . ?
C5 C6 1.424(6) . ?
C5 C14 1.478(6) . ?
C6 C7 1.456(6) . ?
C6 C21 1.482(6) . ?
C7 C28 1.473(7) . ?
C8 C9 1.385(7) . ?
C8 C13 1.393(7) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.379(6) . ?
C14 C19 1.390(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(7) . ?
C16 H16 0.9300 . ?
C17 O4 1.368(5) . ?
C17 C18 1.379(7) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O4 1.421(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.380(7) . ?
C21 C26 1.390(7) . ?
C22 C23 1.387(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9300 . ?
C24 O5 1.374(6) . ?
C24 C25 1.378(7) . ?
C25 C26 1.384(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O5 1.409(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.385(7) . ?
C28 C33 1.392(7) . ?
C29 C30 1.378(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.373(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N1 1.338(6) . ?
C34 N2 1.352(6) . ?
C35 C36 1.304(7) . ?
C35 N1 1.372(7) . ?
C35 H35 0.9300 . ?
C36 N2 1.377(7) . ?
C36 H36 0.9300 . ?
C37 N1 1.458(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N2 1.477(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O3 H3 0.885(10) . ?
Ru2 C101 1.866(7) . ?
Ru2 C102 1.895(7) . ?
Ru2 C134 2.095(6) . ?
Ru2 C105 2.226(5) . ?
Ru2 C106 2.229(5) . ?
Ru2 C107 2.263(5) . ?
Ru2 C104 2.287(5) . ?
Ru2 C103 2.320(5) . ?
C101 O101 1.145(6) . ?
C102 O102 1.140(6) . ?
C103 O103 1.334(6) . ?
C103 C107 1.428(7) . ?
C103 C104 1.430(7) . ?
C104 C105 1.469(7) . ?
C104 C108 1.476(7) . ?
C105 C106 1.419(7) . ?
C105 C120 1.474(7) . ?
C106 C107 1.442(7) . ?
C106 C127 1.495(7) . ?
C107 C114 1.480(7) . ?
C108 C113 1.384(7) . ?
C108 C109 1.397(7) . ?
C109 C110 1.383(7) . ?
C109 H109 0.9300 . ?
C110 C111 1.361(8) . ?
C110 H110 0.9300 . ?
C111 C112 1.370(8) . ?
C111 H111 0.9300 . ?
C112 C113 1.378(7) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 C119 1.389(7) . ?
C114 C115 1.397(7) . ?
C115 C116 1.364(7) . ?
C115 H115 0.9300 . ?
C116 C117 1.364(8) . ?
C116 H116 0.9300 . ?
C117 C118 1.366(8) . ?
C117 H117 0.9300 . ?
C118 C119 1.382(8) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 C125 1.379(7) . ?
C120 C121 1.385(7) . ?
C121 C122 1.380(8) . ?
C121 H121 0.9300 . ?
C122 C123 1.387(8) . ?
C122 H122 0.9300 . ?
C123 C124 1.351(8) . ?
C123 O104 1.359(7) . ?
C124 C125 1.390(8) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 O104 1.415(8) . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 C132 1.377(7) . ?
C127 C128 1.380(7) . ?
C128 C129 1.372(7) . ?
C128 H128 0.9300 . ?
C129 C130 1.378(7) . ?
C129 H129 0.9300 . ?
C130 C131 1.358(7) . ?
C130 O105 1.366(6) . ?
C131 C132 1.380(7) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 O105 1.412(7) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C134 N101 1.344(7) . ?
C134 N102 1.354(7) . ?
C135 C136 1.331(8) . ?
C135 N102 1.374(7) . ?
C135 H135 0.9300 . ?
C136 N101 1.373(7) . ?
C136 H136 0.9300 . ?
C137 N101 1.466(7) . ?
C137 H13D 0.9600 . ?
C137 H13E 0.9600 . ?
C137 H13F 0.9600 . ?
C138 N102 1.467(7) . ?
C138 H13G 0.9600 . ?
C138 H13H 0.9600 . ?
C138 H13I 0.9600 . ?
O103 H103 0.885(10) . ?
S201 O202 1.421(4) . ?
S201 O201 1.431(4) . ?
S201 O203 1.483(5) . ?
S201 C201 1.730(12) . ?
C201 F203 1.300(11) . ?
C201 F202 1.352(12) . ?
C201 F201 1.358(13) . ?
S301 O303 1.427(4) . ?
S301 O302 1.432(4) . ?
S301 O301 1.443(4) . ?
S301 C301 1.814(8) . ?
C301 F301 1.296(8) . ?
C301 F302 1.305(8) . ?
C301 F303 1.345(8) . ?
C401 C402 1.366(8) . ?
C401 C406 1.393(8) . ?
C401 C407 1.510(8) . ?
C402 C403 1.392(9) . ?
C402 H402 0.9300 . ?
C403 C404 1.365(9) . ?
C403 H403 0.9300 . ?
C404 C405 1.352(9) . ?
C404 H404 0.9300 . ?
C405 C406 1.388(9) . ?
C405 H405 0.9300 . ?
C406 H406 0.9300 . ?
C407 H40A 0.9600 . ?
C407 H40B 0.9600 . ?
C407 H40C 0.9600 . ?

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
C2 Ru1 C1 90.9(3) . . ?
C2 Ru1 C34 90.6(2) . . ?
C1 Ru1 C34 93.7(2) . . ?
C2 Ru1 C6 129.2(2) . . ?
C1 Ru1 C6 93.4(2) . . ?
C34 Ru1 C6 139.44(19) . . ?
C2 Ru1 C5 99.0(2) . . ?
C1 Ru1 C5 118.9(2) . . ?
C34 Ru1 C5 145.7(2) . . ?
C6 Ru1 C5 37.20(16) . . ?
C2 Ru1 C7 161.2(2) . . ?
C1 Ru1 C7 102.3(2) . . ?
C34 Ru1 C7 101.67(19) . . ?
C6 Ru1 C7 37.90(16) . . ?
C5 Ru1 C7 62.96(17) . . ?
C2 Ru1 C4 100.5(2) . . ?
C1 Ru1 C4 155.2(2) . . ?
C34 Ru1 C4 108.0(2) . . ?
C6 Ru1 C4 62.39(17) . . ?
C5 Ru1 C4 37.88(16) . . ?
C7 Ru1 C4 62.35(17) . . ?
C2 Ru1 C3 131.8(2) . . ?
C1 Ru1 C3 137.3(2) . . ?
C34 Ru1 C3 87.98(19) . . ?
C6 Ru1 C3 60.88(18) . . ?
C5 Ru1 C3 61.12(18) . . ?
C7 Ru1 C3 36.38(16) . . ?
C4 Ru1 C3 36.15(16) . . ?
O1 C1 Ru1 174.6(5) . . ?
O2 C2 Ru1 179.0(6) . . ?
O3 C3 C7 128.8(5) . . ?
O3 C3 C4 120.6(5) . . ?
C7 C3 C4 110.6(5) . . ?
O3 C3 Ru1 125.7(4) . . ?
C7 C3 Ru1 69.3(3) . . ?
C4 C3 Ru1 70.7(3) . . ?
C3 C4 C5 106.2(4) . . ?
C3 C4 C8 127.2(5) . . ?
C5 C4 C8 125.6(4) . . ?
C3 C4 Ru1 73.2(3) . . ?
C5 C4 Ru1 69.1(3) . . ?
C8 C4 Ru1 131.4(4) . . ?
C6 C5 C4 107.9(4) . . ?
C6 C5 C14 127.1(4) . . ?
C4 C5 C14 123.7(4) . . ?
C6 C5 Ru1 71.0(3) . . ?
C4 C5 Ru1 73.0(3) . . ?
C14 C5 Ru1 131.9(3) . . ?
C5 C6 C7 109.1(4) . . ?
C5 C6 C21 124.0(4) . . ?
C7 C6 C21 126.1(4) . . ?
C5 C6 Ru1 71.8(3) . . ?
C7 C6 Ru1 72.1(3) . . ?
C21 C6 Ru1 130.1(3) . . ?
C3 C7 C6 106.0(4) . . ?
C3 C7 C28 126.7(5) . . ?
C6 C7 C28 126.0(4) . . ?
C3 C7 Ru1 74.3(3) . . ?
C6 C7 Ru1 70.0(3) . . ?
C28 C7 Ru1 130.4(4) . . ?
C9 C8 C13 117.5(5) . . ?
C9 C8 C4 122.2(5) . . ?
C13 C8 C4 120.1(5) . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.9(6) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 117.4(4) . . ?
C15 C14 C5 124.7(4) . . ?
C19 C14 C5 117.8(4) . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O4 C17 C16 124.2(5) . . ?
O4 C17 C18 115.7(5) . . ?
C16 C17 C18 120.1(5) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.1(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.9(5) . . ?
C22 C21 C6 118.2(5) . . ?
C26 C21 C6 123.6(5) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 O5 124.8(6) . . ?
C23 C24 C25 119.7(5) . . ?
O5 C24 C25 115.5(5) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.5(5) . . ?
C29 C28 C7 120.3(5) . . ?
C33 C28 C7 122.2(5) . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.3(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
N1 C34 N2 103.4(5) . . ?
N1 C34 Ru1 126.8(4) . . ?
N2 C34 Ru1 129.8(4) . . ?
C36 C35 N1 107.5(6) . . ?
C36 C35 H35 126.3 . . ?
N1 C35 H35 126.3 . . ?
C35 C36 N2 106.6(6) . . ?
C35 C36 H36 126.7 . . ?
N2 C36 H36 126.7 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C3 O3 H3 117(4) . . ?
C17 O4 C20 117.9(4) . . ?
C24 O5 C27 118.1(5) . . ?
C34 N1 C35 111.4(5) . . ?
C34 N1 C37 126.7(5) . . ?
C35 N1 C37 121.9(5) . . ?
C34 N2 C36 111.1(5) . . ?
C34 N2 C38 127.4(5) . . ?
C36 N2 C38 121.4(5) . . ?
C101 Ru2 C102 90.4(3) . . ?
C101 Ru2 C134 90.9(3) . . ?
C102 Ru2 C134 92.8(2) . . ?
C101 Ru2 C105 97.3(2) . . ?
C102 Ru2 C105 121.2(2) . . ?
C134 Ru2 C105 144.8(2) . . ?
C101 Ru2 C106 126.5(2) . . ?
C102 Ru2 C106 94.8(2) . . ?
C134 Ru2 C106 141.7(2) . . ?
C105 Ru2 C106 37.15(18) . . ?
C101 Ru2 C107 159.8(2) . . ?
C102 Ru2 C107 101.9(2) . . ?
C134 Ru2 C107 104.3(2) . . ?
C105 Ru2 C107 62.61(19) . . ?
C106 Ru2 C107 37.45(17) . . ?
C101 Ru2 C104 101.0(2) . . ?
C102 Ru2 C104 157.0(2) . . ?
C134 Ru2 C104 106.9(2) . . ?
C105 Ru2 C104 37.95(17) . . ?
C106 Ru2 C104 62.31(18) . . ?
C107 Ru2 C104 62.14(18) . . ?
C101 Ru2 C103 133.4(2) . . ?
C102 Ru2 C103 136.1(2) . . ?
C134 Ru2 C103 88.7(2) . . ?
C105 Ru2 C103 61.10(19) . . ?
C106 Ru2 C103 60.63(18) . . ?
C107 Ru2 C103 36.28(17) . . ?
C104 Ru2 C103 36.16(18) . . ?
O101 C101 Ru2 177.3(6) . . ?
O102 C102 Ru2 173.7(5) . . ?
O103 C103 C107 119.9(5) . . ?
O103 C103 C104 129.6(5) . . ?
C107 C103 C104 110.5(5) . . ?
O103 C103 Ru2 125.8(4) . . ?
C107 C103 Ru2 69.7(3) . . ?
C104 C103 Ru2 70.7(3) . . ?
C103 C104 C105 105.8(5) . . ?
C103 C104 C108 127.8(5) . . ?
C105 C104 C108 124.8(5) . . ?
C103 C104 Ru2 73.2(3) . . ?
C105 C104 Ru2 68.8(3) . . ?
C108 C104 Ru2 133.3(4) . . ?
C106 C105 C104 108.0(5) . . ?
C106 C105 C120 124.6(5) . . ?
C104 C105 C120 126.4(5) . . ?
C106 C105 Ru2 71.5(3) . . ?
C104 C105 Ru2 73.3(3) . . ?
C120 C105 Ru2 130.1(4) . . ?
C105 C106 C107 109.2(5) . . ?
C105 C106 C127 124.0(5) . . ?
C107 C106 C127 125.4(5) . . ?
C105 C106 Ru2 71.3(3) . . ?
C107 C106 Ru2 72.6(3) . . ?
C127 C106 Ru2 133.3(4) . . ?
C103 C107 C106 106.3(5) . . ?
C103 C107 C114 125.4(5) . . ?
C106 C107 C114 126.9(5) . . ?
C103 C107 Ru2 74.0(3) . . ?
C106 C107 Ru2 70.0(3) . . ?
C114 C107 Ru2 131.4(4) . . ?
C113 C108 C109 117.5(5) . . ?
C113 C108 C104 122.9(5) . . ?
C109 C108 C104 119.4(5) . . ?
C110 C109 C108 120.7(6) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 C109 120.2(6) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 120.4(6) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C111 C112 C113 119.7(6) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C112 C113 C108 121.5(6) . . ?
C112 C113 H113 119.2 . . ?
C108 C113 H113 119.2 . . ?
C119 C114 C115 117.3(6) . . ?
C119 C114 C107 120.8(5) . . ?
C115 C114 C107 121.8(5) . . ?
C116 C115 C114 121.2(6) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C117 C116 C115 120.3(6) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C116 C117 C118 120.3(6) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C117 C118 C119 119.9(6) . . ?
C117 C118 H118 120.1 . . ?
C119 C118 H118 120.1 . . ?
C118 C119 C114 120.9(6) . . ?
C118 C119 H119 119.5 . . ?
C114 C119 H119 119.5 . . ?
C125 C120 C121 117.7(5) . . ?
C125 C120 C105 123.5(5) . . ?
C121 C120 C105 118.8(5) . . ?
C122 C121 C120 120.1(6) . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 121.1(6) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 O104 125.2(7) . . ?
C124 C123 C122 119.3(6) . . ?
O104 C123 C122 115.5(6) . . ?
C123 C124 C125 119.7(6) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C120 C125 C124 122.1(6) . . ?
C120 C125 H125 119.0 . . ?
C124 C125 H125 119.0 . . ?
O104 C126 H12A 109.5 . . ?
O104 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O104 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C132 C127 C128 118.4(5) . . ?
C132 C127 C106 116.5(5) . . ?
C128 C127 C106 124.8(5) . . ?
C129 C128 C127 119.9(6) . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C129 C130 120.8(5) . . ?
C128 C129 H129 119.6 . . ?
C130 C129 H129 119.6 . . ?
C131 C130 O105 124.1(6) . . ?
C131 C130 C129 119.8(5) . . ?
O105 C130 C129 116.1(5) . . ?
C130 C131 C132 119.5(6) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 H131 120.3 . . ?
C127 C132 C131 121.6(5) . . ?
C127 C132 H132 119.2 . . ?
C131 C132 H132 119.2 . . ?
O105 C133 H13A 109.5 . . ?
O105 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
O105 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
N101 C134 N102 103.6(5) . . ?
N101 C134 Ru2 127.8(5) . . ?
N102 C134 Ru2 128.5(5) . . ?
C136 C135 N102 106.0(6) . . ?
C136 C135 H135 127.0 . . ?
N102 C135 H135 127.0 . . ?
C135 C136 N101 107.4(6) . . ?
C135 C136 H136 126.3 . . ?
N101 C136 H136 126.3 . . ?
N101 C137 H13D 109.5 . . ?
N101 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
N101 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
N102 C138 H13G 109.5 . . ?
N102 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
N102 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C103 O103 H103 119(4) . . ?
C123 O104 C126 118.0(6) . . ?
C130 O105 C133 118.2(5) . . ?
C134 N101 C136 111.2(6) . . ?
C134 N101 C137 127.4(5) . . ?
C136 N101 C137 121.3(5) . . ?
C134 N102 C135 111.7(6) . . ?
C134 N102 C138 126.3(5) . . ?
C135 N102 C138 122.0(6) . . ?
O202 S201 O201 116.3(3) . . ?
O202 S201 O203 115.8(3) . . ?
O201 S201 O203 113.5(3) . . ?
O202 S201 C201 103.9(5) . . ?
O201 S201 C201 106.0(5) . . ?
O203 S201 C201 98.4(5) . . ?
F203 C201 F202 107.2(10) . . ?
F203 C201 F201 109.6(11) . . ?
F202 C201 F201 107.5(10) . . ?
F203 C201 S201 115.3(9) . . ?
F202 C201 S201 111.5(9) . . ?
F201 C201 S201 105.5(9) . . ?
O303 S301 O302 117.2(3) . . ?
O303 S301 O301 114.1(3) . . ?
O302 S301 O301 113.7(3) . . ?
O303 S301 C301 103.4(3) . . ?
O302 S301 C301 104.1(4) . . ?
O301 S301 C301 101.7(3) . . ?
F301 C301 F302 109.0(7) . . ?
F301 C301 F303 106.6(7) . . ?
F302 C301 F303 105.7(7) . . ?
F301 C301 S301 113.0(6) . . ?
F302 C301 S301 111.5(6) . . ?
F303 C301 S301 110.7(6) . . ?
C402 C401 C406 117.9(7) . . ?
C402 C401 C407 120.4(7) . . ?
C406 C401 C407 121.7(7) . . ?
C401 C402 C403 120.7(7) . . ?
C401 C402 H402 119.6 . . ?
C403 C402 H402 119.6 . . ?
C404 C403 C402 120.6(7) . . ?
C404 C403 H403 119.7 . . ?
C402 C403 H403 119.7 . . ?
C405 C404 C403 119.5(8) . . ?
C405 C404 H404 120.2 . . ?
C403 C404 H404 120.2 . . ?
C404 C405 C406 120.5(7) . . ?
C404 C405 H405 119.8 . . ?
C406 C405 H405 119.8 . . ?
C405 C406 C401 120.7(7) . . ?
C405 C406 H406 119.7 . . ?
C401 C406 H406 119.7 . . ?
C401 C407 H40A 109.5 . . ?
C401 C407 H40B 109.5 . . ?
H40A C407 H40B 109.5 . . ?
C401 C407 H40C 109.5 . . ?
H40A C407 H40C 109.5 . . ?
H40B C407 H40C 109.5 . . ?

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
C2 Ru1 C1 O1 -115(6) . . . . ?
C34 Ru1 C1 O1 154(6) . . . . ?
C6 Ru1 C1 O1 14(6) . . . . ?
C5 Ru1 C1 O1 -15(6) . . . . ?
C7 Ru1 C1 O1 51(6) . . . . ?
C4 Ru1 C1 O1 2(6) . . . . ?
C3 Ru1 C1 O1 63(6) . . . . ?
C1 Ru1 C2 O2 97(40) . . . . ?
C34 Ru1 C2 O2 -169(100) . . . . ?
C6 Ru1 C2 O2 2(40) . . . . ?
C5 Ru1 C2 O2 -22(40) . . . . ?
C7 Ru1 C2 O2 -38(40) . . . . ?
C4 Ru1 C2 O2 -61(40) . . . . ?
C3 Ru1 C2 O2 -82(40) . . . . ?
C2 Ru1 C3 O3 -78.3(5) . . . . ?
C1 Ru1 C3 O3 103.9(5) . . . . ?
C34 Ru1 C3 O3 10.7(4) . . . . ?
C6 Ru1 C3 O3 163.5(5) . . . . ?
C5 Ru1 C3 O3 -153.7(5) . . . . ?
C7 Ru1 C3 O3 123.6(6) . . . . ?
C4 Ru1 C3 O3 -114.3(6) . . . . ?
C2 Ru1 C3 C7 158.1(3) . . . . ?
C1 Ru1 C3 C7 -19.7(5) . . . . ?
C34 Ru1 C3 C7 -112.9(3) . . . . ?
C6 Ru1 C3 C7 39.9(3) . . . . ?
C5 Ru1 C3 C7 82.7(3) . . . . ?
C4 Ru1 C3 C7 122.1(4) . . . . ?
C2 Ru1 C3 C4 36.0(4) . . . . ?
C1 Ru1 C3 C4 -141.8(3) . . . . ?
C34 Ru1 C3 C4 125.0(3) . . . . ?
C6 Ru1 C3 C4 -82.1(3) . . . . ?
C5 Ru1 C3 C4 -39.4(3) . . . . ?
C7 Ru1 C3 C4 -122.1(4) . . . . ?
O3 C3 C4 C5 -177.7(4) . . . . ?
C7 C3 C4 C5 3.8(6) . . . . ?
Ru1 C3 C4 C5 61.7(3) . . . . ?
O3 C3 C4 C8 -9.0(8) . . . . ?
C7 C3 C4 C8 172.5(5) . . . . ?
Ru1 C3 C4 C8 -129.7(5) . . . . ?
O3 C3 C4 Ru1 120.7(5) . . . . ?
C7 C3 C4 Ru1 -57.8(4) . . . . ?
C2 Ru1 C4 C3 -153.5(3) . . . . ?
C1 Ru1 C4 C3 90.5(6) . . . . ?
C34 Ru1 C4 C3 -59.4(3) . . . . ?
C6 Ru1 C4 C3 77.6(3) . . . . ?
C5 Ru1 C4 C3 115.2(4) . . . . ?
C7 Ru1 C4 C3 34.6(3) . . . . ?
C2 Ru1 C4 C5 91.3(3) . . . . ?
C1 Ru1 C4 C5 -24.7(6) . . . . ?
C34 Ru1 C4 C5 -174.6(3) . . . . ?
C6 Ru1 C4 C5 -37.7(3) . . . . ?
C7 Ru1 C4 C5 -80.7(3) . . . . ?
C3 Ru1 C4 C5 -115.2(4) . . . . ?
C2 Ru1 C4 C8 -28.3(5) . . . . ?
C1 Ru1 C4 C8 -144.3(5) . . . . ?
C34 Ru1 C4 C8 65.8(5) . . . . ?
C6 Ru1 C4 C8 -157.3(5) . . . . ?
C5 Ru1 C4 C8 -119.6(6) . . . . ?
C7 Ru1 C4 C8 159.7(5) . . . . ?
C3 Ru1 C4 C8 125.2(6) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C8 C4 C5 C6 -170.5(5) . . . . ?
Ru1 C4 C5 C6 62.8(3) . . . . ?
C3 C4 C5 C14 166.2(5) . . . . ?
C8 C4 C5 C14 -2.7(8) . . . . ?
Ru1 C4 C5 C14 -129.4(5) . . . . ?
C3 C4 C5 Ru1 -64.4(3) . . . . ?
C8 C4 C5 Ru1 126.7(5) . . . . ?
C2 Ru1 C5 C6 148.1(3) . . . . ?
C1 Ru1 C5 C6 52.0(4) . . . . ?
C34 Ru1 C5 C6 -107.4(4) . . . . ?
C7 Ru1 C5 C6 -37.5(3) . . . . ?
C4 Ru1 C5 C6 -116.4(4) . . . . ?
C3 Ru1 C5 C6 -78.9(3) . . . . ?
C2 Ru1 C5 C4 -95.5(3) . . . . ?
C1 Ru1 C5 C4 168.5(3) . . . . ?
C34 Ru1 C5 C4 9.1(5) . . . . ?
C6 Ru1 C5 C4 116.4(4) . . . . ?
C7 Ru1 C5 C4 78.9(3) . . . . ?
C3 Ru1 C5 C4 37.5(3) . . . . ?
C2 Ru1 C5 C14 24.9(5) . . . . ?
C1 Ru1 C5 C14 -71.2(5) . . . . ?
C34 Ru1 C5 C14 129.4(5) . . . . ?
C6 Ru1 C5 C14 -123.2(6) . . . . ?
C7 Ru1 C5 C14 -160.7(5) . . . . ?
C4 Ru1 C5 C14 120.4(6) . . . . ?
C3 Ru1 C5 C14 157.9(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C14 C5 C6 C7 -168.5(5) . . . . ?
Ru1 C5 C6 C7 62.9(3) . . . . ?
C4 C5 C6 C21 169.2(4) . . . . ?
C14 C5 C6 C21 2.0(8) . . . . ?
Ru1 C5 C6 C21 -126.7(5) . . . . ?
C4 C5 C6 Ru1 -64.1(3) . . . . ?
C14 C5 C6 Ru1 128.6(5) . . . . ?
C2 Ru1 C6 C5 -42.4(4) . . . . ?
C1 Ru1 C6 C5 -136.2(3) . . . . ?
C34 Ru1 C6 C5 124.2(3) . . . . ?
C7 Ru1 C6 C5 117.9(4) . . . . ?
C4 Ru1 C6 C5 38.3(3) . . . . ?
C3 Ru1 C6 C5 79.6(3) . . . . ?
C2 Ru1 C6 C7 -160.3(3) . . . . ?
C1 Ru1 C6 C7 105.8(3) . . . . ?
C34 Ru1 C6 C7 6.2(4) . . . . ?
C5 Ru1 C6 C7 -117.9(4) . . . . ?
C4 Ru1 C6 C7 -79.6(3) . . . . ?
C3 Ru1 C6 C7 -38.3(3) . . . . ?
C2 Ru1 C6 C21 77.2(5) . . . . ?
C1 Ru1 C6 C21 -16.7(5) . . . . ?
C34 Ru1 C6 C21 -116.3(5) . . . . ?
C5 Ru1 C6 C21 119.6(6) . . . . ?
C7 Ru1 C6 C21 -122.5(6) . . . . ?
C4 Ru1 C6 C21 157.9(5) . . . . ?
C3 Ru1 C6 C21 -160.8(5) . . . . ?
O3 C3 C7 C6 177.1(5) . . . . ?
C4 C3 C7 C6 -4.6(6) . . . . ?
Ru1 C3 C7 C6 -63.2(3) . . . . ?
O3 C3 C7 C28 9.4(9) . . . . ?
C4 C3 C7 C28 -172.3(5) . . . . ?
Ru1 C3 C7 C28 129.1(5) . . . . ?
O3 C3 C7 Ru1 -119.7(5) . . . . ?
C4 C3 C7 Ru1 58.6(4) . . . . ?
C5 C6 C7 C3 3.5(5) . . . . ?
C21 C6 C7 C3 -166.7(5) . . . . ?
Ru1 C6 C7 C3 66.2(3) . . . . ?
C5 C6 C7 C28 171.4(5) . . . . ?
C21 C6 C7 C28 1.1(8) . . . . ?
Ru1 C6 C7 C28 -126.0(5) . . . . ?
C5 C6 C7 Ru1 -62.7(3) . . . . ?
C21 C6 C7 Ru1 127.1(5) . . . . ?
C2 Ru1 C7 C3 -59.8(8) . . . . ?
C1 Ru1 C7 C3 166.5(3) . . . . ?
C34 Ru1 C7 C3 70.1(3) . . . . ?
C6 Ru1 C7 C3 -114.1(4) . . . . ?
C5 Ru1 C7 C3 -77.2(3) . . . . ?
C4 Ru1 C7 C3 -34.3(3) . . . . ?
C2 Ru1 C7 C6 54.3(8) . . . . ?
C1 Ru1 C7 C6 -79.5(3) . . . . ?
C34 Ru1 C7 C6 -175.9(3) . . . . ?
C5 Ru1 C7 C6 36.8(3) . . . . ?
C4 Ru1 C7 C6 79.7(3) . . . . ?
C3 Ru1 C7 C6 114.1(4) . . . . ?
C2 Ru1 C7 C28 175.0(6) . . . . ?
C1 Ru1 C7 C28 41.2(5) . . . . ?
C34 Ru1 C7 C28 -55.2(5) . . . . ?
C6 Ru1 C7 C28 120.7(6) . . . . ?
C5 Ru1 C7 C28 157.5(5) . . . . ?
C4 Ru1 C7 C28 -159.6(5) . . . . ?
C3 Ru1 C7 C28 -125.2(6) . . . . ?
C3 C4 C8 C9 157.6(5) . . . . ?
C5 C4 C8 C9 -35.8(8) . . . . ?
Ru1 C4 C8 C9 56.9(7) . . . . ?
C3 C4 C8 C13 -26.3(8) . . . . ?
C5 C4 C8 C13 140.3(5) . . . . ?
Ru1 C4 C8 C13 -127.0(5) . . . . ?
C13 C8 C9 C10 -1.4(8) . . . . ?
C4 C8 C9 C10 174.8(5) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C11 C12 C13 C8 0.5(9) . . . . ?
C9 C8 C13 C12 0.8(8) . . . . ?
C4 C8 C13 C12 -175.5(5) . . . . ?
C6 C5 C14 C15 -82.2(7) . . . . ?
C4 C5 C14 C15 112.4(6) . . . . ?
Ru1 C5 C14 C15 15.2(8) . . . . ?
C6 C5 C14 C19 98.9(6) . . . . ?
C4 C5 C14 C19 -66.5(6) . . . . ?
Ru1 C5 C14 C19 -163.7(4) . . . . ?
C19 C14 C15 C16 1.0(8) . . . . ?
C5 C14 C15 C16 -177.9(5) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C15 C16 C17 O4 -178.0(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
O4 C17 C18 C19 178.9(4) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C14 0.0(8) . . . . ?
C15 C14 C19 C18 -0.2(7) . . . . ?
C5 C14 C19 C18 178.8(5) . . . . ?
C5 C6 C21 C22 -113.5(6) . . . . ?
C7 C6 C21 C22 55.3(7) . . . . ?
Ru1 C6 C21 C22 152.1(4) . . . . ?
C5 C6 C21 C26 61.1(7) . . . . ?
C7 C6 C21 C26 -130.0(5) . . . . ?
Ru1 C6 C21 C26 -33.3(7) . . . . ?
C26 C21 C22 C23 -2.4(8) . . . . ?
C6 C21 C22 C23 172.6(5) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C23 C24 O5 -177.8(5) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C23 C24 C25 C26 -4.1(8) . . . . ?
O5 C24 C25 C26 176.0(5) . . . . ?
C24 C25 C26 C21 2.7(8) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
C6 C21 C26 C25 -174.2(5) . . . . ?
C3 C7 C28 C29 35.1(8) . . . . ?
C6 C7 C28 C29 -130.3(6) . . . . ?
Ru1 C7 C28 C29 136.2(5) . . . . ?
C3 C7 C28 C33 -145.8(5) . . . . ?
C6 C7 C28 C33 48.8(8) . . . . ?
Ru1 C7 C28 C33 -44.7(7) . . . . ?
C33 C28 C29 C30 3.4(8) . . . . ?
C7 C28 C29 C30 -177.5(5) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C29 C30 C31 C32 -2.1(10) . . . . ?
C30 C31 C32 C33 2.4(10) . . . . ?
C31 C32 C33 C28 0.2(9) . . . . ?
C29 C28 C33 C32 -3.1(8) . . . . ?
C7 C28 C33 C32 177.8(5) . . . . ?
C2 Ru1 C34 N1 55.9(5) . . . . ?
C1 Ru1 C34 N1 146.8(5) . . . . ?
C6 Ru1 C34 N1 -113.7(5) . . . . ?
C5 Ru1 C34 N1 -51.2(7) . . . . ?
C7 Ru1 C34 N1 -109.8(5) . . . . ?
C4 Ru1 C34 N1 -45.4(5) . . . . ?
C3 Ru1 C34 N1 -75.9(5) . . . . ?
C2 Ru1 C34 N2 -125.8(5) . . . . ?
C1 Ru1 C34 N2 -34.9(5) . . . . ?
C6 Ru1 C34 N2 64.6(6) . . . . ?
C5 Ru1 C34 N2 127.1(5) . . . . ?
C7 Ru1 C34 N2 68.5(5) . . . . ?
C4 Ru1 C34 N2 132.9(5) . . . . ?
C3 Ru1 C34 N2 102.4(5) . . . . ?
N1 C35 C36 N2 -1.3(7) . . . . ?
C16 C17 O4 C20 -3.9(7) . . . . ?
C18 C17 O4 C20 176.7(5) . . . . ?
C23 C24 O5 C27 12.9(9) . . . . ?
C25 C24 O5 C27 -167.1(5) . . . . ?
N2 C34 N1 C35 -0.4(6) . . . . ?
Ru1 C34 N1 C35 178.2(4) . . . . ?
N2 C34 N1 C37 -178.7(6) . . . . ?
Ru1 C34 N1 C37 -0.1(9) . . . . ?
C36 C35 N1 C34 1.2(7) . . . . ?
C36 C35 N1 C37 179.5(6) . . . . ?
N1 C34 N2 C36 -0.4(6) . . . . ?
Ru1 C34 N2 C36 -179.0(4) . . . . ?
N1 C34 N2 C38 179.9(6) . . . . ?
Ru1 C34 N2 C38 1.4(9) . . . . ?
C35 C36 N2 C34 1.1(7) . . . . ?
C35 C36 N2 C38 -179.2(6) . . . . ?
C102 Ru2 C101 O101 -125(13) . . . . ?
C134 Ru2 C101 O101 142(13) . . . . ?
C105 Ru2 C101 O101 -4(13) . . . . ?
C106 Ru2 C101 O101 -29(13) . . . . ?
C107 Ru2 C101 O101 3(13) . . . . ?
C104 Ru2 C101 O101 35(13) . . . . ?
C103 Ru2 C101 O101 53(13) . . . . ?
C101 Ru2 C102 O102 107(6) . . . . ?
C134 Ru2 C102 O102 -162(6) . . . . ?
C105 Ru2 C102 O102 8(6) . . . . ?
C106 Ru2 C102 O102 -20(6) . . . . ?
C107 Ru2 C102 O102 -57(6) . . . . ?
C104 Ru2 C102 O102 -13(6) . . . . ?
C103 Ru2 C102 O102 -71(6) . . . . ?
C101 Ru2 C103 O103 93.8(5) . . . . ?
C102 Ru2 C103 O103 -88.7(5) . . . . ?
C134 Ru2 C103 O103 3.8(5) . . . . ?
C105 Ru2 C103 O103 165.0(6) . . . . ?
C106 Ru2 C103 O103 -152.2(6) . . . . ?
C107 Ru2 C103 O103 -112.8(6) . . . . ?
C104 Ru2 C103 O103 125.5(6) . . . . ?
C101 Ru2 C103 C107 -153.4(4) . . . . ?
C102 Ru2 C103 C107 24.1(5) . . . . ?
C134 Ru2 C103 C107 116.7(4) . . . . ?
C105 Ru2 C103 C107 -82.2(3) . . . . ?
C106 Ru2 C103 C107 -39.4(3) . . . . ?
C104 Ru2 C103 C107 -121.7(5) . . . . ?
C101 Ru2 C103 C104 -31.7(5) . . . . ?
C102 Ru2 C103 C104 145.8(4) . . . . ?
C134 Ru2 C103 C104 -121.6(3) . . . . ?
C105 Ru2 C103 C104 39.5(3) . . . . ?
C106 Ru2 C103 C104 82.3(3) . . . . ?
C107 Ru2 C103 C104 121.7(5) . . . . ?
O103 C103 C104 C105 177.6(5) . . . . ?
C107 C103 C104 C105 -3.0(6) . . . . ?
Ru2 C103 C104 C105 -61.4(3) . . . . ?
O103 C103 C104 C108 11.2(10) . . . . ?
C107 C103 C104 C108 -169.4(5) . . . . ?
Ru2 C103 C104 C108 132.2(6) . . . . ?
O103 C103 C104 Ru2 -121.0(6) . . . . ?
C107 C103 C104 Ru2 58.4(4) . . . . ?
C101 Ru2 C104 C103 157.1(3) . . . . ?
C102 Ru2 C104 C103 -84.5(7) . . . . ?
C134 Ru2 C104 C103 62.8(4) . . . . ?
C105 Ru2 C104 C103 -115.0(4) . . . . ?
C106 Ru2 C104 C103 -77.3(3) . . . . ?
C107 Ru2 C104 C103 -34.7(3) . . . . ?
C101 Ru2 C104 C105 -87.9(3) . . . . ?
C102 Ru2 C104 C105 30.5(7) . . . . ?
C134 Ru2 C104 C105 177.8(3) . . . . ?
C106 Ru2 C104 C105 37.7(3) . . . . ?
C107 Ru2 C104 C105 80.3(3) . . . . ?
C103 Ru2 C104 C105 115.0(4) . . . . ?
C101 Ru2 C104 C108 30.6(6) . . . . ?
C102 Ru2 C104 C108 148.9(6) . . . . ?
C134 Ru2 C104 C108 -63.7(6) . . . . ?
C105 Ru2 C104 C108 118.4(7) . . . . ?
C106 Ru2 C104 C108 156.2(6) . . . . ?
C107 Ru2 C104 C108 -161.3(6) . . . . ?
C103 Ru2 C104 C108 -126.5(7) . . . . ?
C103 C104 C105 C106 0.8(6) . . . . ?
C108 C104 C105 C106 167.7(5) . . . . ?
Ru2 C104 C105 C106 -63.5(4) . . . . ?
C103 C104 C105 C120 -167.8(5) . . . . ?
C108 C104 C105 C120 -0.9(9) . . . . ?
Ru2 C104 C105 C120 127.9(5) . . . . ?
C103 C104 C105 Ru2 64.4(4) . . . . ?
C108 C104 C105 Ru2 -128.7(5) . . . . ?
C101 Ru2 C105 C106 -145.4(3) . . . . ?
C102 Ru2 C105 C106 -50.4(4) . . . . ?
C134 Ru2 C105 C106 112.6(4) . . . . ?
C107 Ru2 C105 C106 37.2(3) . . . . ?
C104 Ru2 C105 C106 116.2(4) . . . . ?
C103 Ru2 C105 C106 78.5(3) . . . . ?
C101 Ru2 C105 C104 98.5(3) . . . . ?
C102 Ru2 C105 C104 -166.6(3) . . . . ?
C134 Ru2 C105 C104 -3.6(5) . . . . ?
C106 Ru2 C105 C104 -116.2(4) . . . . ?
C107 Ru2 C105 C104 -79.0(3) . . . . ?
C103 Ru2 C105 C104 -37.6(3) . . . . ?
C101 Ru2 C105 C120 -25.3(5) . . . . ?
C102 Ru2 C105 C120 69.6(6) . . . . ?
C134 Ru2 C105 C120 -127.4(5) . . . . ?
C106 Ru2 C105 C120 120.0(6) . . . . ?
C107 Ru2 C105 C120 157.2(6) . . . . ?
C104 Ru2 C105 C120 -123.8(6) . . . . ?
C103 Ru2 C105 C120 -161.4(6) . . . . ?
C104 C105 C106 C107 1.6(6) . . . . ?
C120 C105 C106 C107 170.5(5) . . . . ?
Ru2 C105 C106 C107 -63.1(4) . . . . ?
C104 C105 C106 C127 -165.2(5) . . . . ?
C120 C105 C106 C127 3.7(8) . . . . ?
Ru2 C105 C106 C127 130.2(5) . . . . ?
C104 C105 C106 Ru2 64.7(4) . . . . ?
C120 C105 C106 Ru2 -126.5(5) . . . . ?
C101 Ru2 C106 C105 44.5(4) . . . . ?
C102 Ru2 C106 C105 138.6(3) . . . . ?
C134 Ru2 C106 C105 -120.8(4) . . . . ?
C107 Ru2 C106 C105 -118.0(4) . . . . ?
C104 Ru2 C106 C105 -38.6(3) . . . . ?
C103 Ru2 C106 C105 -79.9(3) . . . . ?
C101 Ru2 C106 C107 162.6(3) . . . . ?
C102 Ru2 C106 C107 -103.4(3) . . . . ?
C134 Ru2 C106 C107 -2.7(5) . . . . ?
C105 Ru2 C106 C107 118.0(4) . . . . ?
C104 Ru2 C106 C107 79.5(3) . . . . ?
C103 Ru2 C106 C107 38.1(3) . . . . ?
C101 Ru2 C106 C127 -74.9(6) . . . . ?
C102 Ru2 C106 C127 19.1(5) . . . . ?
C134 Ru2 C106 C127 119.7(5) . . . . ?
C105 Ru2 C106 C127 -119.5(6) . . . . ?
C107 Ru2 C106 C127 122.5(6) . . . . ?
C104 Ru2 C106 C127 -158.0(6) . . . . ?
C103 Ru2 C106 C127 160.6(6) . . . . ?
O103 C103 C107 C106 -176.6(5) . . . . ?
C104 C103 C107 C106 4.0(6) . . . . ?
Ru2 C103 C107 C106 63.0(3) . . . . ?
O103 C103 C107 C114 -9.3(8) . . . . ?
C104 C103 C107 C114 171.2(5) . . . . ?
Ru2 C103 C107 C114 -129.8(5) . . . . ?
O103 C103 C107 Ru2 120.5(5) . . . . ?
C104 C103 C107 Ru2 -59.0(4) . . . . ?
C105 C106 C107 C103 -3.4(6) . . . . ?
C127 C106 C107 C103 163.2(5) . . . . ?
Ru2 C106 C107 C103 -65.7(4) . . . . ?
C105 C106 C107 C114 -170.4(5) . . . . ?
C127 C106 C107 C114 -3.8(8) . . . . ?
Ru2 C106 C107 C114 127.3(5) . . . . ?
C105 C106 C107 Ru2 62.3(4) . . . . ?
C127 C106 C107 Ru2 -131.2(5) . . . . ?
C101 Ru2 C107 C103 70.3(7) . . . . ?
C102 Ru2 C107 C103 -163.2(3) . . . . ?
C134 Ru2 C107 C103 -67.2(4) . . . . ?
C105 Ru2 C107 C103 77.7(3) . . . . ?
C106 Ru2 C107 C103 114.6(4) . . . . ?
C104 Ru2 C107 C103 34.6(3) . . . . ?
C101 Ru2 C107 C106 -44.3(8) . . . . ?
C102 Ru2 C107 C106 82.2(3) . . . . ?
C134 Ru2 C107 C106 178.2(3) . . . . ?
C105 Ru2 C107 C106 -36.9(3) . . . . ?
C104 Ru2 C107 C106 -80.0(3) . . . . ?
C103 Ru2 C107 C106 -114.6(4) . . . . ?
C101 Ru2 C107 C114 -166.3(6) . . . . ?
C102 Ru2 C107 C114 -39.8(5) . . . . ?
C134 Ru2 C107 C114 56.2(5) . . . . ?
C105 Ru2 C107 C114 -159.0(6) . . . . ?
C106 Ru2 C107 C114 -122.1(6) . . . . ?
C104 Ru2 C107 C114 158.0(6) . . . . ?
C103 Ru2 C107 C114 123.4(6) . . . . ?
C103 C104 C108 C113 -160.0(6) . . . . ?
C105 C104 C108 C113 36.0(8) . . . . ?
Ru2 C104 C108 C113 -56.8(8) . . . . ?
C103 C104 C108 C109 26.4(8) . . . . ?
C105 C104 C108 C109 -137.6(6) . . . . ?
Ru2 C104 C108 C109 129.6(5) . . . . ?
C113 C108 C109 C110 0.9(8) . . . . ?
C104 C108 C109 C110 174.9(5) . . . . ?
C108 C109 C110 C111 -1.7(9) . . . . ?
C109 C110 C111 C112 1.3(10) . . . . ?
C110 C111 C112 C113 -0.1(10) . . . . ?
C111 C112 C113 C108 -0.7(9) . . . . ?
C109 C108 C113 C112 0.3(9) . . . . ?
C104 C108 C113 C112 -173.5(5) . . . . ?
C103 C107 C114 C119 -31.0(8) . . . . ?
C106 C107 C114 C119 133.7(6) . . . . ?
Ru2 C107 C114 C119 -131.1(5) . . . . ?
C103 C107 C114 C115 151.5(5) . . . . ?
C106 C107 C114 C115 -43.9(8) . . . . ?
Ru2 C107 C114 C115 51.3(7) . . . . ?
C119 C114 C115 C116 1.5(9) . . . . ?
C107 C114 C115 C116 179.1(5) . . . . ?
C114 C115 C116 C117 -1.5(10) . . . . ?
C115 C116 C117 C118 0.9(11) . . . . ?
C116 C117 C118 C119 -0.2(11) . . . . ?
C117 C118 C119 C114 0.2(10) . . . . ?
C115 C114 C119 C118 -0.8(9) . . . . ?
C107 C114 C119 C118 -178.5(6) . . . . ?
C106 C105 C120 C125 74.7(8) . . . . ?
C104 C105 C120 C125 -118.4(6) . . . . ?
Ru2 C105 C120 C125 -19.7(8) . . . . ?
C106 C105 C120 C121 -102.9(6) . . . . ?
C104 C105 C120 C121 63.9(8) . . . . ?
Ru2 C105 C120 C121 162.7(4) . . . . ?
C125 C120 C121 C122 -1.0(9) . . . . ?
C105 C120 C121 C122 176.8(5) . . . . ?
C120 C121 C122 C123 0.3(10) . . . . ?
C121 C122 C123 C124 0.6(10) . . . . ?
C121 C122 C123 O104 -178.8(6) . . . . ?
O104 C123 C124 C125 178.6(6) . . . . ?
C122 C123 C124 C125 -0.8(10) . . . . ?
C121 C120 C125 C124 0.9(9) . . . . ?
C105 C120 C125 C124 -176.8(5) . . . . ?
C123 C124 C125 C120 0.0(10) . . . . ?
C105 C106 C127 C132 105.9(6) . . . . ?
C107 C106 C127 C132 -58.8(7) . . . . ?
Ru2 C106 C127 C132 -158.2(4) . . . . ?
C105 C106 C127 C128 -67.8(8) . . . . ?
C107 C106 C127 C128 127.6(6) . . . . ?
Ru2 C106 C127 C128 28.2(9) . . . . ?
C132 C127 C128 C129 -0.1(9) . . . . ?
C106 C127 C128 C129 173.5(5) . . . . ?
C127 C128 C129 C130 -0.7(9) . . . . ?
C128 C129 C130 C131 1.1(10) . . . . ?
C128 C129 C130 O105 -177.8(5) . . . . ?
O105 C130 C131 C132 178.2(5) . . . . ?
C129 C130 C131 C132 -0.6(9) . . . . ?
C128 C127 C132 C131 0.5(9) . . . . ?
C106 C127 C132 C131 -173.5(5) . . . . ?
C130 C131 C132 C127 -0.2(9) . . . . ?
C101 Ru2 C134 N101 -48.7(6) . . . . ?
C102 Ru2 C134 N101 -139.1(6) . . . . ?
C105 Ru2 C134 N101 55.4(7) . . . . ?
C106 Ru2 C134 N101 119.6(5) . . . . ?
C107 Ru2 C134 N101 117.8(5) . . . . ?
C104 Ru2 C134 N101 53.1(6) . . . . ?
C103 Ru2 C134 N101 84.8(5) . . . . ?
C101 Ru2 C134 N102 132.7(6) . . . . ?
C102 Ru2 C134 N102 42.2(6) . . . . ?
C105 Ru2 C134 N102 -123.3(5) . . . . ?
C106 Ru2 C134 N102 -59.1(7) . . . . ?
C107 Ru2 C134 N102 -60.8(6) . . . . ?
C104 Ru2 C134 N102 -125.6(5) . . . . ?
C103 Ru2 C134 N102 -93.9(5) . . . . ?
N102 C135 C136 N101 0.1(8) . . . . ?
C124 C123 O104 C126 1.4(11) . . . . ?
C122 C123 O104 C126 -179.2(7) . . . . ?
C131 C130 O105 C133 0.7(9) . . . . ?
C129 C130 O105 C133 179.5(5) . . . . ?
N102 C134 N101 C136 -1.3(7) . . . . ?
Ru2 C134 N101 C136 179.8(4) . . . . ?
N102 C134 N101 C137 177.2(6) . . . . ?
Ru2 C134 N101 C137 -1.8(9) . . . . ?
C135 C136 N101 C134 0.8(8) . . . . ?
C135 C136 N101 C137 -177.8(6) . . . . ?
N101 C134 N102 C135 1.4(7) . . . . ?
Ru2 C134 N102 C135 -179.7(4) . . . . ?
N101 C134 N102 C138 -177.7(5) . . . . ?
Ru2 C134 N102 C138 1.3(9) . . . . ?
C136 C135 N102 C134 -0.9(8) . . . . ?
C136 C135 N102 C138 178.2(6) . . . . ?
O202 S201 C201 F203 56.3(12) . . . . ?
O201 S201 C201 F203 179.4(10) . . . . ?
O203 S201 C201 F203 -63.1(11) . . . . ?
O202 S201 C201 F202 178.8(8) . . . . ?
O201 S201 C201 F202 -58.1(10) . . . . ?
O203 S201 C201 F202 59.4(9) . . . . ?
O202 S201 C201 F201 -64.8(9) . . . . ?
O201 S201 C201 F201 58.3(9) . . . . ?
O203 S201 C201 F201 175.9(8) . . . . ?
O303 S301 C301 F301 -58.2(7) . . . . ?
O302 S301 C301 F301 178.8(6) . . . . ?
O301 S301 C301 F301 60.4(7) . . . . ?
O303 S301 C301 F302 178.7(6) . . . . ?
O302 S301 C301 F302 55.7(7) . . . . ?
O301 S301 C301 F302 -62.7(7) . . . . ?
O303 S301 C301 F303 61.3(6) . . . . ?
O302 S301 C301 F303 -61.8(6) . . . . ?
O301 S301 C301 F303 179.9(5) . . . . ?
C406 C401 C402 C403 0.6(10) . . . . ?
C407 C401 C402 C403 -178.9(6) . . . . ?
C401 C402 C403 C404 -0.1(11) . . . . ?
C402 C403 C404 C405 -1.0(11) . . . . ?
C403 C404 C405 C406 1.5(11) . . . . ?
C404 C405 C406 C401 -1.0(10) . . . . ?
C402 C401 C406 C405 -0.1(10) . . . . ?
C407 C401 C406 C405 179.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O301 0.885(10) 1.80(3) 2.626(5) 155(5) .
O103 H103 O201 0.885(10) 1.78(3) 2.618(6) 157(6) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1421545'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 Cl3 F3 N2 O9 Ru S'
_chemical_formula_weight         997.20

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   12.0563(6)
_cell_length_b                   20.5906(11)
_cell_length_c                   35.1658(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.724(3)
_cell_angle_gamma                90.00
_cell_volume                     8686.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.2855
_cell_measurement_theta_max      27.817

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4048
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1380 (selected reflections only, before parameter refinement)
 R(int) =  0.0605 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            126772
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         26.00
_reflns_number_total             17081
_reflns_number_gt                13378
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 isor .01 c120 o303
 isor .01 $f
 isor .005 cl4 cl5 cl6 cl41 cl51 cl61
 eadp cl5 cl61
 eadp cl6 cl51
 eadp cl4 cl41
 simu c201 > o203
 simu c401 > cl3
 same c501 cl41 cl51 cl61
 simu .01 c501 > cl61
;

_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)+(0.0937P)²+94.1363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17081
_refine_ls_number_parameters     1095
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.01719(5) 0.87305(3) 0.189935(17) 0.02151(16) Uani 1 1 d . . .
O1 O 0.8381(5) 0.7756(3) 0.16471(19) 0.0432(16) Uani 1 1 d . . .
O2 O 1.1865(5) 0.7978(3) 0.14948(18) 0.0370(14) Uani 1 1 d . . .
O3 O 1.0679(4) 0.9763(3) 0.26066(14) 0.0240(11) Uani 1 1 d . . .
H3 H 1.1350 0.9652 0.2651 0.036 Uiso 1 1 calc R . .
O4 O 0.5298(5) 0.9894(3) 0.06414(18) 0.0371(14) Uani 1 1 d . . .
O5 O 1.1819(5) 1.0209(3) 0.01408(14) 0.0270(12) Uani 1 1 d . . .
O6 O 1.2692(4) 0.9376(3) 0.28832(16) 0.0310(13) Uani 1 1 d . . .
H6 H 1.3063 0.9622 0.3039 0.047 Uiso 1 1 calc R . .
N1 N 1.0039(6) 0.7969(3) 0.26654(19) 0.0291(15) Uani 1 1 d . . .
N2 N 1.1731(5) 0.8211(3) 0.2594(2) 0.0290(15) Uani 1 1 d . . .
C1 C 0.9059(6) 0.8117(4) 0.1755(2) 0.0259(16) Uani 1 1 d . . .
C2 C 1.1227(7) 0.8245(4) 0.1649(2) 0.0291(17) Uani 1 1 d . . .
C3 C 1.0359(6) 0.9702(3) 0.2233(2) 0.0199(14) Uani 1 1 d . . .
C4 C 0.9213(6) 0.9598(4) 0.2088(2) 0.0215(15) Uani 1 1 d . . .
C5 C 0.9175(6) 0.9588(4) 0.1671(2) 0.0224(15) Uani 1 1 d . . .
C6 C 1.0286(6) 0.9647(3) 0.1572(2) 0.0201(14) Uani 1 1 d . . .
C7 C 1.1040(6) 0.9711(4) 0.1922(2) 0.0214(15) Uani 1 1 d . . .
C8 C 0.8227(6) 0.9633(4) 0.2310(2) 0.0248(16) Uani 1 1 d . . .
C9 C 0.8185(6) 1.0106(4) 0.2590(2) 0.0243(16) Uani 1 1 d . . .
H9 H 0.8813 1.0377 0.2656 0.029 Uiso 1 1 calc R . .
C10 C 0.7229(7) 1.0183(4) 0.2775(2) 0.0286(17) Uani 1 1 d . . .
H10 H 0.7201 1.0512 0.2963 0.034 Uiso 1 1 calc R . .
C11 C 0.6319(7) 0.9785(4) 0.2687(2) 0.0307(18) Uani 1 1 d . . .
H11 H 0.5667 0.9838 0.2815 0.037 Uiso 1 1 calc R . .
C12 C 0.6362(6) 0.9314(4) 0.2415(2) 0.0324(19) Uani 1 1 d . . .
H12 H 0.5741 0.9034 0.2358 0.039 Uiso 1 1 calc R . .
C13 C 0.7309(6) 0.9239(4) 0.2220(2) 0.0277(17) Uani 1 1 d . . .
H13 H 0.7323 0.8918 0.2027 0.033 Uiso 1 1 calc R . .
C14 C 0.8129(6) 0.9642(4) 0.1403(2) 0.0221(15) Uani 1 1 d . . .
C15 C 0.7456(7) 1.0179(4) 0.1446(2) 0.0269(17) Uani 1 1 d . . .
H15 H 0.7653 1.0483 0.1644 0.032 Uiso 1 1 calc R . .
C16 C 0.6497(6) 1.0271(4) 0.1200(2) 0.0258(16) Uani 1 1 d . . .
H16 H 0.6036 1.0638 0.1232 0.031 Uiso 1 1 calc R . .
C17 C 0.6211(6) 0.9835(4) 0.0912(2) 0.0277(17) Uani 1 1 d . . .
C18 C 0.6868(6) 0.9295(4) 0.0867(2) 0.0295(17) Uani 1 1 d . . .
H18 H 0.6667 0.8991 0.0669 0.035 Uiso 1 1 calc R . .
C19 C 0.7831(6) 0.9202(4) 0.1118(2) 0.0271(17) Uani 1 1 d . . .
H19 H 0.8282 0.8830 0.1091 0.032 Uiso 1 1 calc R . .
C20 C 0.4616(7) 1.0447(5) 0.0662(3) 0.041(2) Uani 1 1 d . . .
H20A H 0.4003 1.0430 0.0457 0.062 Uiso 1 1 calc R . .
H20B H 0.5059 1.0840 0.0633 0.062 Uiso 1 1 calc R . .
H20C H 0.4311 1.0457 0.0910 0.062 Uiso 1 1 calc R . .
C21 C 1.0635(6) 0.9760(3) 0.11851(19) 0.0187(14) Uani 1 1 d . . .
C22 C 1.0628(6) 0.9285(4) 0.0904(2) 0.0214(15) Uani 1 1 d . . .
H22 H 1.0361 0.8862 0.0953 0.026 Uiso 1 1 calc R . .
C23 C 1.1010(6) 0.9420(4) 0.0546(2) 0.0217(15) Uani 1 1 d . . .
H23 H 1.0987 0.9094 0.0354 0.026 Uiso 1 1 calc R . .
C24 C 1.1415(6) 1.0027(4) 0.0478(2) 0.0210(15) Uani 1 1 d . . .
C25 C 1.1438(6) 1.0512(4) 0.0759(2) 0.0232(15) Uani 1 1 d . . .
H25 H 1.1722 1.0931 0.0711 0.028 Uiso 1 1 calc R . .
C26 C 1.1049(6) 1.0377(4) 0.1105(2) 0.0216(15) Uani 1 1 d . . .
H26 H 1.1061 1.0708 0.1294 0.026 Uiso 1 1 calc R . .
C27 C 1.1733(7) 0.9745(4) -0.0162(2) 0.0299(17) Uani 1 1 d . . .
H27A H 1.2044 0.9929 -0.0385 0.045 Uiso 1 1 calc R . .
H27B H 1.0947 0.9634 -0.0229 0.045 Uiso 1 1 calc R . .
H27C H 1.2148 0.9352 -0.0079 0.045 Uiso 1 1 calc R . .
C28 C 1.2219(6) 0.9907(4) 0.1938(2) 0.0208(15) Uani 1 1 d . . .
C29 C 1.2977(6) 0.9615(4) 0.1716(2) 0.0239(15) Uani 1 1 d . . .
H29 H 1.2751 0.9252 0.1561 0.029 Uiso 1 1 calc R . .
C30 C 1.4061(7) 0.9850(4) 0.1720(2) 0.0292(17) Uani 1 1 d . . .
H30 H 1.4564 0.9648 0.1566 0.035 Uiso 1 1 calc R . .
C31 C 1.4408(7) 1.0372(4) 0.1943(2) 0.0308(18) Uani 1 1 d . . .
H31 H 1.5153 1.0524 0.1948 0.037 Uiso 1 1 calc R . .
C32 C 1.3671(7) 1.0676(4) 0.2163(2) 0.0296(17) Uani 1 1 d . . .
H32 H 1.3907 1.1042 0.2314 0.036 Uiso 1 1 calc R . .
C33 C 1.2583(6) 1.0446(4) 0.2164(2) 0.0239(16) Uani 1 1 d . . .
H33 H 1.2084 1.0654 0.2318 0.029 Uiso 1 1 calc R . .
C34 C 1.0680(6) 0.8260(4) 0.2420(2) 0.0248(16) Uani 1 1 d . . .
C35 C 1.0692(8) 0.7729(4) 0.2980(3) 0.038(2) Uani 1 1 d . . .
H35 H 1.0437 0.7498 0.3188 0.045 Uiso 1 1 calc R . .
C36 C 1.1737(7) 0.7884(5) 0.2937(3) 0.038(2) Uani 1 1 d . . .
H36 H 1.2373 0.7788 0.3109 0.046 Uiso 1 1 calc R . .
C37 C 0.8833(7) 0.7867(5) 0.2613(3) 0.037(2) Uani 1 1 d . . .
H37A H 0.8593 0.7646 0.2837 0.056 Uiso 1 1 calc R . .
H37B H 0.8643 0.7599 0.2385 0.056 Uiso 1 1 calc R . .
H37C H 0.8455 0.8288 0.2580 0.056 Uiso 1 1 calc R . .
C38 C 1.2749(7) 0.8472(4) 0.2458(3) 0.0326(18) Uani 1 1 d . . .
H38A H 1.2549 0.8736 0.2226 0.039 Uiso 1 1 calc R . .
H38B H 1.3221 0.8107 0.2386 0.039 Uiso 1 1 calc R . .
C39 C 1.3405(7) 0.8885(4) 0.2756(3) 0.0342(19) Uani 1 1 d . . .
H39A H 1.3698 0.8611 0.2975 0.041 Uiso 1 1 calc R . .
H39B H 1.4044 0.9088 0.2646 0.041 Uiso 1 1 calc R . .
Ru2 Ru 0.49388(5) 0.67022(3) 0.949132(17) 0.02013(16) Uani 1 1 d . . .
O101 O 0.3357(6) 0.5890(3) 0.9916(2) 0.0465(17) Uani 1 1 d . . .
O102 O 0.6669(6) 0.5649(3) 0.96835(18) 0.0421(15) Uani 1 1 d . . .
O103 O 0.4394(4) 0.7786(3) 0.88083(14) 0.0235(11) Uani 1 1 d . . .
H103 H 0.3744 0.7642 0.8759 0.035 Uiso 1 1 calc R . .
O104 O 1.0078(5) 0.7822(3) 1.06095(18) 0.0412(15) Uani 1 1 d . . .
O105 O 0.4206(5) 0.8374(3) 1.13388(17) 0.0406(15) Uani 1 1 d . . .
O106 O 0.2465(5) 0.7386(3) 0.85218(17) 0.0341(13) Uani 1 1 d . . .
H106 H 0.2086 0.7678 0.8404 0.051 Uiso 1 1 calc R . .
N101 N 0.5102(5) 0.6009(3) 0.87037(17) 0.0250(14) Uani 1 1 d . . .
N102 N 0.3394(6) 0.6216(3) 0.87892(19) 0.0286(15) Uani 1 1 d . . .
C101 C 0.3946(7) 0.6191(4) 0.9748(2) 0.0314(18) Uani 1 1 d . . .
C102 C 0.6011(7) 0.6054(4) 0.9599(2) 0.0310(18) Uani 1 1 d . . .
C103 C 0.4720(6) 0.7699(3) 0.9176(2) 0.0199(14) Uani 1 1 d . . .
C104 C 0.5871(6) 0.7586(3) 0.9314(2) 0.0201(14) Uani 1 1 d . . .
C105 C 0.5918(6) 0.7552(4) 0.9729(2) 0.0197(14) Uani 1 1 d . . .
C106 C 0.4824(6) 0.7607(3) 0.9838(2) 0.0198(14) Uani 1 1 d . . .
C107 C 0.4059(6) 0.7689(4) 0.9492(2) 0.0222(15) Uani 1 1 d . . .
C108 C 0.6847(6) 0.7628(4) 0.9094(2) 0.0207(15) Uani 1 1 d . . .
C109 C 0.6863(6) 0.8080(4) 0.8798(2) 0.0226(15) Uani 1 1 d . . .
H109 H 0.6236 0.8351 0.8733 0.027 Uiso 1 1 calc R . .
C110 C 0.7814(7) 0.8131(4) 0.8598(2) 0.0290(18) Uani 1 1 d . . .
H110 H 0.7829 0.8436 0.8396 0.035 Uiso 1 1 calc R . .
C111 C 0.8729(6) 0.7736(4) 0.8696(2) 0.0293(18) Uani 1 1 d . . .
H111 H 0.9369 0.7770 0.8560 0.035 Uiso 1 1 calc R . .
C112 C 0.8715(7) 0.7299(4) 0.8986(2) 0.0310(18) Uani 1 1 d . . .
H112 H 0.9348 0.7032 0.9052 0.037 Uiso 1 1 calc R . .
C113 C 0.7792(6) 0.7242(4) 0.9184(2) 0.0234(15) Uani 1 1 d . . .
H113 H 0.7796 0.6934 0.9386 0.028 Uiso 1 1 calc R . .
C114 C 0.6970(6) 0.7589(4) 0.99877(19) 0.0197(14) Uani 1 1 d . . .
C115 C 0.7435(7) 0.7079(4) 1.0207(2) 0.0285(17) Uani 1 1 d . . .
H115 H 0.7041 0.6680 1.0212 0.034 Uiso 1 1 calc R . .
C116 C 0.8467(8) 0.7141(4) 1.0419(2) 0.0349(19) Uani 1 1 d . . .
H116 H 0.8780 0.6783 1.0562 0.042 Uiso 1 1 calc R . .
C117 C 0.9034(7) 0.7718(4) 1.0420(2) 0.0295(18) Uani 1 1 d . . .
C118 C 0.8567(6) 0.8250(4) 1.0225(2) 0.0256(16) Uani 1 1 d . . .
H118 H 0.8935 0.8659 1.0242 0.031 Uiso 1 1 calc R . .
C119 C 0.7549(6) 0.8181(3) 1.0003(2) 0.0193(14) Uani 1 1 d . . .
H119 H 0.7242 0.8541 0.9860 0.023 Uiso 1 1 calc R . .
C120 C 1.0683(9) 0.7265(5) 1.0748(3) 0.054(3) Uani 1 1 d U . .
H12A H 1.1408 0.7399 1.0875 0.082 Uiso 1 1 calc R . .
H12B H 1.0797 0.6976 1.0534 0.082 Uiso 1 1 calc R . .
H12C H 1.0262 0.7036 1.0931 0.082 Uiso 1 1 calc R . .
C121 C 0.4550(6) 0.7743(4) 1.0234(2) 0.0216(15) Uani 1 1 d . . .
C122 C 0.4856(7) 0.7331(4) 1.0536(2) 0.0307(18) Uani 1 1 d . . .
H122 H 0.5154 0.6915 1.0488 0.037 Uiso 1 1 calc R . .
C123 C 0.4733(8) 0.7517(5) 1.0916(2) 0.039(2) Uani 1 1 d . . .
H123 H 0.4935 0.7231 1.1123 0.047 Uiso 1 1 calc R . .
C124 C 0.4309(7) 0.8130(4) 1.0978(2) 0.0316(18) Uani 1 1 d . . .
C125 C 0.3976(7) 0.8532(4) 1.0681(2) 0.0301(18) Uani 1 1 d . . .
H125 H 0.3659 0.8943 1.0728 0.036 Uiso 1 1 calc R . .
C126 C 0.4101(6) 0.8342(4) 1.0309(2) 0.0278(17) Uani 1 1 d . . .
H126 H 0.3874 0.8626 1.0104 0.033 Uiso 1 1 calc R . .
C127 C 0.4656(10) 0.7996(6) 1.1652(3) 0.053(3) Uani 1 1 d . . .
H12D H 0.4530 0.8216 1.1891 0.079 Uiso 1 1 calc R . .
H12E H 0.5459 0.7940 1.1639 0.079 Uiso 1 1 calc R . .
H12F H 0.4293 0.7570 1.1644 0.079 Uiso 1 1 calc R . .
C128 C 0.2850(6) 0.7850(4) 0.9485(2) 0.0222(15) Uani 1 1 d . . .
C129 C 0.2181(6) 0.7552(4) 0.9733(2) 0.0263(16) Uani 1 1 d . . .
H129 H 0.2483 0.7226 0.9905 0.032 Uiso 1 1 calc R . .
C130 C 0.1062(7) 0.7734(4) 0.9729(3) 0.0329(19) Uani 1 1 d . . .
H130 H 0.0601 0.7529 0.9898 0.039 Uiso 1 1 calc R . .
C131 C 0.0624(7) 0.8211(4) 0.9480(3) 0.0339(19) Uani 1 1 d . . .
H131 H -0.0135 0.8336 0.9479 0.041 Uiso 1 1 calc R . .
C132 C 0.1291(7) 0.8506(4) 0.9233(3) 0.0319(18) Uani 1 1 d . . .
H132 H 0.0993 0.8832 0.9061 0.038 Uiso 1 1 calc R . .
C133 C 0.2399(7) 0.8322(4) 0.9237(2) 0.0287(17) Uani 1 1 d . . .
H133 H 0.2854 0.8525 0.9066 0.034 Uiso 1 1 calc R . .
C134 C 0.4457(6) 0.6266(4) 0.8963(2) 0.0239(15) Uani 1 1 d . . .
C135 C 0.4455(7) 0.5813(4) 0.8380(2) 0.0339(19) Uani 1 1 d . . .
H135 H 0.4718 0.5625 0.8159 0.041 Uiso 1 1 calc R . .
C136 C 0.3392(7) 0.5932(4) 0.8432(2) 0.0322(18) Uani 1 1 d . . .
H136 H 0.2758 0.5841 0.8258 0.039 Uiso 1 1 calc R . .
C137 C 0.6309(6) 0.5920(4) 0.8748(2) 0.0308(18) Uani 1 1 d . . .
H13A H 0.6546 0.5725 0.8515 0.046 Uiso 1 1 calc R . .
H13B H 0.6515 0.5632 0.8966 0.046 Uiso 1 1 calc R . .
H13C H 0.6675 0.6341 0.8794 0.046 Uiso 1 1 calc R . .
C138 C 0.2385(7) 0.6458(4) 0.8939(3) 0.0335(19) Uani 1 1 d . . .
H13D H 0.2589 0.6701 0.9178 0.040 Uiso 1 1 calc R . .
H13E H 0.1911 0.6087 0.8999 0.040 Uiso 1 1 calc R . .
C139 C 0.1736(7) 0.6900(4) 0.8649(3) 0.037(2) Uani 1 1 d . . .
H13F H 0.1413 0.6640 0.8428 0.044 Uiso 1 1 calc R . .
H13G H 0.1117 0.7110 0.8768 0.044 Uiso 1 1 calc R . .
C201 C 0.8884(9) 0.1947(5) 0.2549(3) 0.048(2) Uani 1 1 d U . .
F201 F 0.9398(7) 0.1807(4) 0.2877(2) 0.082(2) Uani 1 1 d U . .
F202 F 0.7916(5) 0.1630(3) 0.2507(2) 0.074(2) Uani 1 1 d U . .
F203 F 0.8642(5) 0.2578(3) 0.2543(2) 0.071(2) Uani 1 1 d U . .
S1 S 0.97240(19) 0.17433(11) 0.21606(7) 0.0366(5) Uani 1 1 d U . .
O201 O 0.8957(7) 0.1793(4) 0.1819(2) 0.063(2) Uani 1 1 d U . .
O202 O 1.0571(6) 0.2232(4) 0.2195(2) 0.0522(18) Uani 1 1 d U . .
O203 O 1.0081(5) 0.1094(3) 0.2245(2) 0.0444(16) Uani 1 1 d U . .
C301 C 0.4667(10) 1.0029(7) 0.4121(4) 0.069(4) Uani 1 1 d . . .
F301 F 0.4866(7) 1.0681(4) 0.4120(3) 0.090(2) Uani 1 1 d U . .
F302 F 0.3600(7) 0.9937(5) 0.4174(3) 0.100(3) Uani 1 1 d U . .
F303 F 0.5324(7) 0.9763(5) 0.4398(2) 0.095(3) Uani 1 1 d U . .
S2 S 0.4941(2) 0.97111(13) 0.36531(8) 0.0467(6) Uani 1 1 d . . .
O301 O 0.4156(6) 1.0049(4) 0.3382(2) 0.058(2) Uani 1 1 d . . .
O302 O 0.6097(6) 0.9896(4) 0.3624(2) 0.0513(18) Uani 1 1 d . . .
O303 O 0.4720(7) 0.9029(4) 0.3680(3) 0.067(2) Uani 1 1 d U . .
C401 C 0.1808(10) 0.6357(6) 0.1850(3) 0.058(3) Uani 1 1 d . . .
H401 H 0.1786 0.5896 0.1938 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.2613(3) 0.67837(14) 0.21979(8) 0.0594(7) Uani 1 1 d . . .
Cl2 Cl 0.0421(2) 0.66347(14) 0.17853(9) 0.0589(7) Uani 1 1 d . . .
Cl3 Cl 0.2424(2) 0.63586(15) 0.14141(9) 0.0603(7) Uani 1 1 d . . .
C501 C 0.3357(10) 0.4334(5) 0.8842(3) 0.059(3) Uani 1 1 d D . .
H501 H 0.2874 0.4707 0.8749 0.071 Uiso 1 1 calc R A 1
Cl4 Cl 0.447(3) 0.420(3) 0.8535(14) 0.0847(12) Uani 0.069(6) 1 d PDU B 1
Cl5 Cl 0.412(5) 0.452(2) 0.9282(9) 0.0840(11) Uani 0.069(6) 1 d PDU B 1
Cl6 Cl 0.258(5) 0.362(2) 0.8856(16) 0.0576(10) Uani 0.069(6) 1 d PDU B 1
Cl41 Cl 0.4757(3) 0.4260(2) 0.87307(16) 0.0847(12) Uani 0.93 1 d PDU B 2
Cl51 Cl 0.2671(4) 0.35947(18) 0.87412(11) 0.0576(10) Uani 0.93 1 d PDU B 2
Cl61 Cl 0.3288(5) 0.45561(18) 0.93170(11) 0.0840(11) Uani 0.93 1 d PDU B 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. 
;

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 C1 1.876(8) . ?
Ru1 C2 1.901(9) . ?
Ru1 C34 2.109(7) . ?
Ru1 C6 2.221(7) . ?
Ru1 C5 2.240(7) . ?
Ru1 C4 2.262(7) . ?
Ru1 C7 2.271(8) . ?
Ru1 C3 2.319(7) . ?
O1 C1 1.140(10) . ?
O2 C2 1.127(10) . ?
O3 C3 1.339(9) . ?
O3 H3 0.8400 . ?
O4 C17 1.387(9) . ?
O4 C20 1.411(11) . ?
O5 C24 1.377(8) . ?
O5 C27 1.428(9) . ?
O6 C39 1.427(10) . ?
O6 H6 0.8400 . ?
N1 C34 1.354(10) . ?
N1 C35 1.383(11) . ?
N1 C37 1.462(11) . ?
N2 C34 1.354(10) . ?
N2 C36 1.380(10) . ?
N2 C38 1.463(10) . ?
C3 C7 1.431(10) . ?
C3 C4 1.440(10) . ?
C4 C5 1.461(10) . ?
C4 C8 1.488(10) . ?
C5 C6 1.423(10) . ?
C5 C14 1.501(10) . ?
C6 C7 1.459(10) . ?
C6 C21 1.483(10) . ?
C7 C28 1.474(10) . ?
C8 C13 1.383(11) . ?
C8 C9 1.391(11) . ?
C9 C10 1.387(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.373(11) . ?
C14 C15 1.388(11) . ?
C15 C16 1.386(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(12) . ?
C18 C19 1.399(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(10) . ?
C21 C26 1.405(10) . ?
C22 C23 1.409(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(11) . ?
C25 C26 1.374(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(10) . ?
C28 C33 1.408(11) . ?
C29 C30 1.392(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.324(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.512(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Ru2 C102 1.871(9) . ?
Ru2 C101 1.891(9) . ?
Ru2 C134 2.094(8) . ?
Ru2 C105 2.226(7) . ?
Ru2 C106 2.238(7) . ?
Ru2 C104 2.259(7) . ?
Ru2 C107 2.292(7) . ?
Ru2 C103 2.336(7) . ?
O101 C101 1.148(10) . ?
O102 C102 1.168(10) . ?
O103 C103 1.325(9) . ?
O103 H103 0.8400 . ?
O104 C117 1.381(10) . ?
O104 C120 1.418(11) . ?
O105 C124 1.380(9) . ?
O105 C127 1.414(12) . ?
O106 C139 1.434(11) . ?
O106 H106 0.8400 . ?
N101 C134 1.362(9) . ?
N101 C135 1.375(10) . ?
N101 C137 1.459(10) . ?
N102 C134 1.367(10) . ?
N102 C136 1.385(10) . ?
N102 C138 1.459(10) . ?
C103 C107 1.432(10) . ?
C103 C104 1.444(10) . ?
C104 C105 1.456(10) . ?
C104 C108 1.473(10) . ?
C105 C106 1.414(10) . ?
C105 C114 1.487(10) . ?
C106 C107 1.460(10) . ?
C106 C121 1.492(10) . ?
C107 C128 1.492(10) . ?
C108 C109 1.399(11) . ?
C108 C113 1.399(10) . ?
C109 C110 1.408(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.387(12) . ?
C110 H110 0.9500 . ?
C111 C112 1.359(12) . ?
C111 H111 0.9500 . ?
C112 C113 1.378(11) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.388(10) . ?
C114 C119 1.402(10) . ?
C115 C116 1.391(12) . ?
C115 H115 0.9500 . ?
C116 C117 1.370(12) . ?
C116 H116 0.9500 . ?
C117 C118 1.383(11) . ?
C118 C119 1.395(10) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.381(11) . ?
C121 C126 1.382(11) . ?
C122 C123 1.411(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(12) . ?
C123 H123 0.9500 . ?
C124 C125 1.362(12) . ?
C125 C126 1.387(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 C133 1.380(11) . ?
C128 C129 1.390(11) . ?
C129 C130 1.400(11) . ?
C129 H129 0.9500 . ?
C130 C131 1.386(13) . ?
C130 H130 0.9500 . ?
C131 C132 1.383(13) . ?
C131 H131 0.9500 . ?
C132 C133 1.386(11) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C135 C136 1.336(12) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 C139 1.524(13) . ?
C138 H13D 0.9900 . ?
C138 H13E 0.9900 . ?
C139 H13F 0.9900 . ?
C139 H13G 0.9900 . ?
C201 F201 1.287(13) . ?
C201 F202 1.332(12) . ?
C201 F203 1.333(11) . ?
C201 S1 1.828(11) . ?
S1 O203 1.426(7) . ?
S1 O202 1.430(7) . ?
S1 O201 1.444(8) . ?
C301 F303 1.314(15) . ?
C301 F302 1.333(14) . ?
C301 F301 1.363(16) . ?
C301 S2 1.830(15) . ?
S2 O303 1.435(8) . ?
S2 O301 1.452(7) . ?
S2 O302 1.458(7) . ?
C401 Cl1 1.725(13) . ?
C401 Cl2 1.760(12) . ?
C401 Cl3 1.768(11) . ?
C401 H401 1.0000 . ?
C501 Cl61 1.742(13) . ?
C501 Cl6 1.74(2) . ?
C501 Cl51 1.752(11) . ?
C501 Cl5 1.76(2) . ?
C501 Cl41 1.776(14) . ?
C501 Cl4 1.83(2) . ?
C501 H501 1.0000 . ?

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
C1 Ru1 C2 90.8(4) . . ?
C1 Ru1 C34 93.6(3) . . ?
C2 Ru1 C34 90.6(3) . . ?
C1 Ru1 C6 120.8(3) . . ?
C2 Ru1 C6 97.4(3) . . ?
C34 Ru1 C6 144.3(3) . . ?
C1 Ru1 C5 95.2(3) . . ?
C2 Ru1 C5 127.5(3) . . ?
C34 Ru1 C5 140.6(3) . . ?
C6 Ru1 C5 37.2(3) . . ?
C1 Ru1 C4 103.8(3) . . ?
C2 Ru1 C4 159.3(3) . . ?
C34 Ru1 C4 102.7(3) . . ?
C6 Ru1 C4 62.7(3) . . ?
C5 Ru1 C4 37.9(3) . . ?
C1 Ru1 C7 157.3(3) . . ?
C2 Ru1 C7 99.0(3) . . ?
C34 Ru1 C7 106.6(3) . . ?
C6 Ru1 C7 37.9(3) . . ?
C5 Ru1 C7 62.7(3) . . ?
C4 Ru1 C7 62.3(3) . . ?
C1 Ru1 C3 138.5(3) . . ?
C2 Ru1 C3 130.7(3) . . ?
C34 Ru1 C3 87.2(3) . . ?
C6 Ru1 C3 61.4(3) . . ?
C5 Ru1 C3 61.5(3) . . ?
C4 Ru1 C3 36.6(2) . . ?
C7 Ru1 C3 36.3(2) . . ?
C3 O3 H3 109.5 . . ?
C17 O4 C20 117.6(7) . . ?
C24 O5 C27 116.9(6) . . ?
C39 O6 H6 109.5 . . ?
C34 N1 C35 110.6(7) . . ?
C34 N1 C37 127.3(7) . . ?
C35 N1 C37 122.0(7) . . ?
C34 N2 C36 110.7(7) . . ?
C34 N2 C38 127.0(7) . . ?
C36 N2 C38 122.2(7) . . ?
O1 C1 Ru1 176.2(7) . . ?
O2 C2 Ru1 177.4(7) . . ?
O3 C3 C7 128.2(6) . . ?
O3 C3 C4 122.2(6) . . ?
C7 C3 C4 109.5(6) . . ?
O3 C3 Ru1 125.5(5) . . ?
C7 C3 Ru1 70.0(4) . . ?
C4 C3 Ru1 69.5(4) . . ?
C3 C4 C5 106.8(6) . . ?
C3 C4 C8 126.6(7) . . ?
C5 C4 C8 125.4(7) . . ?
C3 C4 Ru1 73.8(4) . . ?
C5 C4 Ru1 70.2(4) . . ?
C8 C4 Ru1 130.6(5) . . ?
C6 C5 C4 107.9(6) . . ?
C6 C5 C14 126.3(7) . . ?
C4 C5 C14 124.7(6) . . ?
C6 C5 Ru1 70.7(4) . . ?
C4 C5 Ru1 71.9(4) . . ?
C14 C5 Ru1 132.1(5) . . ?
C5 C6 C7 108.9(6) . . ?
C5 C6 C21 126.7(7) . . ?
C7 C6 C21 123.3(6) . . ?
C5 C6 Ru1 72.1(4) . . ?
C7 C6 Ru1 72.9(4) . . ?
C21 C6 Ru1 130.3(5) . . ?
C3 C7 C6 106.6(6) . . ?
C3 C7 C28 126.7(6) . . ?
C6 C7 C28 125.1(6) . . ?
C3 C7 Ru1 73.7(4) . . ?
C6 C7 Ru1 69.2(4) . . ?
C28 C7 Ru1 133.2(5) . . ?
C13 C8 C9 119.2(7) . . ?
C13 C8 C4 120.9(7) . . ?
C9 C8 C4 119.6(7) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.8(8) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C19 C14 C15 119.4(7) . . ?
C19 C14 C5 123.6(7) . . ?
C15 C14 C5 117.0(7) . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 O4 124.9(7) . . ?
C18 C17 O4 114.6(7) . . ?
C17 C18 C19 119.1(8) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.7(7) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.1(6) . . ?
C22 C21 C6 124.2(6) . . ?
C26 C21 C6 117.7(6) . . ?
C21 C22 C23 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 O5 124.2(7) . . ?
C23 C24 C25 120.3(7) . . ?
O5 C24 C25 115.5(6) . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.0(7) . . ?
C29 C28 C7 122.8(7) . . ?
C33 C28 C7 119.0(6) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.7(7) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
N1 C34 N2 104.4(6) . . ?
N1 C34 Ru1 128.4(5) . . ?
N2 C34 Ru1 127.1(6) . . ?
C36 C35 N1 107.2(7) . . ?
C36 C35 H35 126.4 . . ?
N1 C35 H35 126.4 . . ?
C35 C36 N2 107.2(7) . . ?
C35 C36 H36 126.4 . . ?
N2 C36 H36 126.4 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 112.1(7) . . ?
N2 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N2 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O6 C39 C38 109.0(6) . . ?
O6 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
O6 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C102 Ru2 C101 87.9(4) . . ?
C102 Ru2 C134 89.9(3) . . ?
C101 Ru2 C134 93.0(3) . . ?
C102 Ru2 C105 98.9(3) . . ?
C101 Ru2 C105 126.6(3) . . ?
C134 Ru2 C105 139.5(3) . . ?
C102 Ru2 C106 124.3(3) . . ?
C101 Ru2 C106 97.3(3) . . ?
C134 Ru2 C106 144.5(3) . . ?
C105 Ru2 C106 36.9(3) . . ?
C102 Ru2 C104 106.1(3) . . ?
C101 Ru2 C104 159.5(3) . . ?
C134 Ru2 C104 101.7(3) . . ?
C105 Ru2 C104 37.9(2) . . ?
C106 Ru2 C104 62.5(3) . . ?
C102 Ru2 C107 160.6(3) . . ?
C101 Ru2 C107 100.2(3) . . ?
C134 Ru2 C107 107.1(3) . . ?
C105 Ru2 C107 62.0(3) . . ?
C106 Ru2 C107 37.6(3) . . ?
C104 Ru2 C107 61.9(3) . . ?
C102 Ru2 C103 140.0(3) . . ?
C101 Ru2 C103 132.0(3) . . ?
C134 Ru2 C103 87.0(3) . . ?
C105 Ru2 C103 61.2(2) . . ?
C106 Ru2 C103 61.1(2) . . ?
C104 Ru2 C103 36.6(2) . . ?
C107 Ru2 C103 36.0(2) . . ?
C103 O103 H103 109.5 . . ?
C117 O104 C120 117.0(7) . . ?
C124 O105 C127 116.9(7) . . ?
C139 O106 H106 109.5 . . ?
C134 N101 C135 110.7(7) . . ?
C134 N101 C137 127.4(6) . . ?
C135 N101 C137 121.9(6) . . ?
C134 N102 C136 110.6(7) . . ?
C134 N102 C138 126.3(7) . . ?
C136 N102 C138 123.0(7) . . ?
O101 C101 Ru2 177.6(8) . . ?
O102 C102 Ru2 176.8(7) . . ?
O103 C103 C107 128.8(6) . . ?
O103 C103 C104 122.1(6) . . ?
C107 C103 C104 109.1(6) . . ?
O103 C103 Ru2 126.2(5) . . ?
C107 C103 Ru2 70.3(4) . . ?
C104 C103 Ru2 68.8(4) . . ?
C103 C104 C105 106.6(6) . . ?
C103 C104 C108 127.2(6) . . ?
C105 C104 C108 125.1(6) . . ?
C103 C104 Ru2 74.6(4) . . ?
C105 C104 Ru2 69.8(4) . . ?
C108 C104 Ru2 129.6(5) . . ?
C106 C105 C104 108.9(6) . . ?
C106 C105 C114 126.3(6) . . ?
C104 C105 C114 123.8(6) . . ?
C106 C105 Ru2 72.0(4) . . ?
C104 C105 Ru2 72.3(4) . . ?
C114 C105 Ru2 131.2(5) . . ?
C105 C106 C107 108.3(6) . . ?
C105 C106 C121 124.6(6) . . ?
C107 C106 C121 125.2(6) . . ?
C105 C106 Ru2 71.1(4) . . ?
C107 C106 Ru2 73.2(4) . . ?
C121 C106 Ru2 134.2(5) . . ?
C103 C107 C106 107.1(6) . . ?
C103 C107 C128 126.9(7) . . ?
C106 C107 C128 125.2(6) . . ?
C103 C107 Ru2 73.7(4) . . ?
C106 C107 Ru2 69.2(4) . . ?
C128 C107 Ru2 130.5(5) . . ?
C109 C108 C113 118.4(7) . . ?
C109 C108 C104 120.1(7) . . ?
C113 C108 C104 121.5(7) . . ?
C108 C109 C110 119.7(7) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C111 C110 C109 119.9(7) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C112 C111 C110 120.4(7) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C111 C112 C113 120.5(8) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C112 C113 C108 121.2(7) . . ?
C112 C113 H113 119.4 . . ?
C108 C113 H113 119.4 . . ?
C115 C114 C119 117.7(7) . . ?
C115 C114 C105 124.9(7) . . ?
C119 C114 C105 117.3(6) . . ?
C114 C115 C116 121.1(7) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C117 C116 C115 120.1(8) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C116 C117 O104 124.5(7) . . ?
C116 C117 C118 120.5(7) . . ?
O104 C117 C118 115.0(8) . . ?
C117 C118 C119 119.2(7) . . ?
C117 C118 H118 120.4 . . ?
C119 C118 H118 120.4 . . ?
C118 C119 C114 121.2(7) . . ?
C118 C119 H119 119.4 . . ?
C114 C119 H119 119.4 . . ?
O104 C120 H12A 109.5 . . ?
O104 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
O104 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C126 118.8(7) . . ?
C122 C121 C106 122.4(7) . . ?
C126 C121 C106 118.3(7) . . ?
C121 C122 C123 121.0(7) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 118.2(8) . . ?
C124 C123 H123 120.9 . . ?
C122 C123 H123 120.9 . . ?
C125 C124 O105 115.9(7) . . ?
C125 C124 C123 121.1(7) . . ?
O105 C124 C123 123.0(8) . . ?
C124 C125 C126 120.0(7) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 120.9(8) . . ?
C121 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
O105 C127 H12D 109.5 . . ?
O105 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
O105 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C133 C128 C129 119.4(7) . . ?
C133 C128 C107 119.5(7) . . ?
C129 C128 C107 121.1(7) . . ?
C128 C129 C130 119.7(8) . . ?
C128 C129 H129 120.2 . . ?
C130 C129 H129 120.2 . . ?
C131 C130 C129 120.1(8) . . ?
C131 C130 H130 119.9 . . ?
C129 C130 H130 119.9 . . ?
C132 C131 C130 120.0(7) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C133 119.7(8) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C128 C133 C132 121.2(8) . . ?
C128 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
N101 C134 N102 104.2(6) . . ?
N101 C134 Ru2 129.3(6) . . ?
N102 C134 Ru2 126.3(5) . . ?
C136 C135 N101 107.8(7) . . ?
C136 C135 H135 126.1 . . ?
N101 C135 H135 126.1 . . ?
C135 C136 N102 106.7(7) . . ?
C135 C136 H136 126.7 . . ?
N102 C136 H136 126.7 . . ?
N101 C137 H13A 109.5 . . ?
N101 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
N101 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
N102 C138 C139 110.7(7) . . ?
N102 C138 H13D 109.5 . . ?
C139 C138 H13D 109.5 . . ?
N102 C138 H13E 109.5 . . ?
C139 C138 H13E 109.5 . . ?
H13D C138 H13E 108.1 . . ?
O106 C139 C138 109.6(7) . . ?
O106 C139 H13F 109.7 . . ?
C138 C139 H13F 109.7 . . ?
O106 C139 H13G 109.7 . . ?
C138 C139 H13G 109.7 . . ?
H13F C139 H13G 108.2 . . ?
F201 C201 F202 109.2(9) . . ?
F201 C201 F203 108.6(10) . . ?
F202 C201 F203 106.7(8) . . ?
F201 C201 S1 111.5(7) . . ?
F202 C201 S1 110.4(8) . . ?
F203 C201 S1 110.3(7) . . ?
O203 S1 O202 116.3(4) . . ?
O203 S1 O201 113.2(5) . . ?
O202 S1 O201 114.4(5) . . ?
O203 S1 C201 103.7(4) . . ?
O202 S1 C201 102.7(5) . . ?
O201 S1 C201 104.4(5) . . ?
F303 C301 F302 110.8(11) . . ?
F303 C301 F301 108.5(12) . . ?
F302 C301 F301 108.2(11) . . ?
F303 C301 S2 111.6(10) . . ?
F302 C301 S2 109.8(10) . . ?
F301 C301 S2 107.7(9) . . ?
O303 S2 O301 113.5(5) . . ?
O303 S2 O302 116.5(5) . . ?
O301 S2 O302 113.2(5) . . ?
O303 S2 C301 103.8(6) . . ?
O301 S2 C301 104.7(6) . . ?
O302 S2 C301 103.3(5) . . ?
Cl1 C401 Cl2 112.7(7) . . ?
Cl1 C401 Cl3 111.0(6) . . ?
Cl2 C401 Cl3 111.3(6) . . ?
Cl1 C401 H401 107.2 . . ?
Cl2 C401 H401 107.2 . . ?
Cl3 C401 H401 107.2 . . ?
Cl61 C501 Cl6 96.6(19) . . ?
Cl61 C501 Cl51 110.8(7) . . ?
Cl6 C501 Cl51 14.2(18) . . ?
Cl61 C501 Cl5 34(2) . . ?
Cl6 C501 Cl5 113(2) . . ?
Cl51 C501 Cl5 123.9(18) . . ?
Cl61 C501 Cl41 111.8(6) . . ?
Cl6 C501 Cl41 117(2) . . ?
Cl51 C501 Cl41 108.7(7) . . ?
Cl5 C501 Cl41 78(2) . . ?
Cl61 C501 Cl4 135.6(19) . . ?
Cl6 C501 Cl4 109(2) . . ?
Cl51 C501 Cl4 96.5(18) . . ?
Cl5 C501 Cl4 101(2) . . ?
Cl41 C501 Cl4 23.8(18) . . ?
Cl61 C501 H501 91.7 . . ?
Cl6 C501 H501 111.2 . . ?
Cl51 C501 H501 110.7 . . ?
Cl5 C501 H501 111.2 . . ?
Cl41 C501 H501 122.0 . . ?
Cl4 C501 H501 111.2 . . ?

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
C2 Ru1 C1 O1 -72(11) . . . . ?
C34 Ru1 C1 O1 -162(11) . . . . ?
C6 Ru1 C1 O1 27(12) . . . . ?
C5 Ru1 C1 O1 56(11) . . . . ?
C4 Ru1 C1 O1 94(11) . . . . ?
C7 Ru1 C1 O1 44(12) . . . . ?
C3 Ru1 C1 O1 108(11) . . . . ?
C1 Ru1 C2 O2 132(18) . . . . ?
C34 Ru1 C2 O2 -134(18) . . . . ?
C6 Ru1 C2 O2 11(18) . . . . ?
C5 Ru1 C2 O2 35(18) . . . . ?
C4 Ru1 C2 O2 -3(18) . . . . ?
C7 Ru1 C2 O2 -27(18) . . . . ?
C3 Ru1 C2 O2 -47(18) . . . . ?
C1 Ru1 C3 O3 92.3(7) . . . . ?
C2 Ru1 C3 O3 -88.6(7) . . . . ?
C34 Ru1 C3 O3 -0.1(6) . . . . ?
C6 Ru1 C3 O3 -162.5(7) . . . . ?
C5 Ru1 C3 O3 154.9(7) . . . . ?
C4 Ru1 C3 O3 115.6(8) . . . . ?
C7 Ru1 C3 O3 -123.3(8) . . . . ?
C1 Ru1 C3 C7 -144.4(5) . . . . ?
C2 Ru1 C3 C7 34.8(6) . . . . ?
C34 Ru1 C3 C7 123.2(4) . . . . ?
C6 Ru1 C3 C7 -39.2(4) . . . . ?
C5 Ru1 C3 C7 -81.8(4) . . . . ?
C4 Ru1 C3 C7 -121.0(6) . . . . ?
C1 Ru1 C3 C4 -23.4(6) . . . . ?
C2 Ru1 C3 C4 155.8(5) . . . . ?
C34 Ru1 C3 C4 -115.8(4) . . . . ?
C6 Ru1 C3 C4 81.9(4) . . . . ?
C5 Ru1 C3 C4 39.3(4) . . . . ?
C7 Ru1 C3 C4 121.0(6) . . . . ?
O3 C3 C4 C5 177.2(6) . . . . ?
C7 C3 C4 C5 -4.2(8) . . . . ?
Ru1 C3 C4 C5 -62.9(5) . . . . ?
O3 C3 C4 C8 9.1(12) . . . . ?
C7 C3 C4 C8 -172.3(7) . . . . ?
Ru1 C3 C4 C8 129.0(8) . . . . ?
O3 C3 C4 Ru1 -119.9(7) . . . . ?
C7 C3 C4 Ru1 58.7(5) . . . . ?
C1 Ru1 C4 C3 164.3(4) . . . . ?
C2 Ru1 C4 C3 -61.8(10) . . . . ?
C34 Ru1 C4 C3 67.3(4) . . . . ?
C6 Ru1 C4 C3 -77.9(4) . . . . ?
C5 Ru1 C4 C3 -115.1(6) . . . . ?
C7 Ru1 C4 C3 -35.0(4) . . . . ?
C1 Ru1 C4 C5 -80.6(5) . . . . ?
C2 Ru1 C4 C5 53.3(10) . . . . ?
C34 Ru1 C4 C5 -177.6(4) . . . . ?
C6 Ru1 C4 C5 37.2(4) . . . . ?
C7 Ru1 C4 C5 80.2(4) . . . . ?
C3 Ru1 C4 C5 115.1(6) . . . . ?
C1 Ru1 C4 C8 39.6(7) . . . . ?
C2 Ru1 C4 C8 173.5(8) . . . . ?
C34 Ru1 C4 C8 -57.4(7) . . . . ?
C6 Ru1 C4 C8 157.4(8) . . . . ?
C5 Ru1 C4 C8 120.2(9) . . . . ?
C7 Ru1 C4 C8 -159.6(8) . . . . ?
C3 Ru1 C4 C8 -124.7(9) . . . . ?
C3 C4 C5 C6 3.4(8) . . . . ?
C8 C4 C5 C6 171.7(7) . . . . ?
Ru1 C4 C5 C6 -61.9(5) . . . . ?
C3 C4 C5 C14 -165.6(7) . . . . ?
C8 C4 C5 C14 2.7(12) . . . . ?
Ru1 C4 C5 C14 129.1(7) . . . . ?
C3 C4 C5 Ru1 65.3(5) . . . . ?
C8 C4 C5 Ru1 -126.4(7) . . . . ?
C1 Ru1 C5 C6 -136.9(5) . . . . ?
C2 Ru1 C5 C6 -41.9(6) . . . . ?
C34 Ru1 C5 C6 120.9(5) . . . . ?
C4 Ru1 C5 C6 117.2(6) . . . . ?
C7 Ru1 C5 C6 38.0(4) . . . . ?
C3 Ru1 C5 C6 79.3(4) . . . . ?
C1 Ru1 C5 C4 105.8(5) . . . . ?
C2 Ru1 C5 C4 -159.1(4) . . . . ?
C34 Ru1 C5 C4 3.7(6) . . . . ?
C6 Ru1 C5 C4 -117.2(6) . . . . ?
C7 Ru1 C5 C4 -79.2(4) . . . . ?
C3 Ru1 C5 C4 -37.9(4) . . . . ?
C1 Ru1 C5 C14 -15.0(7) . . . . ?
C2 Ru1 C5 C14 80.1(7) . . . . ?
C34 Ru1 C5 C14 -117.1(7) . . . . ?
C6 Ru1 C5 C14 122.0(9) . . . . ?
C4 Ru1 C5 C14 -120.8(8) . . . . ?
C7 Ru1 C5 C14 159.9(8) . . . . ?
C3 Ru1 C5 C14 -158.8(8) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C14 C5 C6 C7 167.3(7) . . . . ?
Ru1 C5 C6 C7 -64.1(5) . . . . ?
C4 C5 C6 C21 -170.0(7) . . . . ?
C14 C5 C6 C21 -1.3(12) . . . . ?
Ru1 C5 C6 C21 127.3(7) . . . . ?
C4 C5 C6 Ru1 62.6(5) . . . . ?
C14 C5 C6 Ru1 -128.6(7) . . . . ?
C1 Ru1 C6 C5 52.3(5) . . . . ?
C2 Ru1 C6 C5 147.7(5) . . . . ?
C34 Ru1 C6 C5 -110.8(6) . . . . ?
C4 Ru1 C6 C5 -37.9(4) . . . . ?
C7 Ru1 C6 C5 -117.1(6) . . . . ?
C3 Ru1 C6 C5 -79.6(4) . . . . ?
C1 Ru1 C6 C7 169.4(4) . . . . ?
C2 Ru1 C6 C7 -95.1(4) . . . . ?
C34 Ru1 C6 C7 6.3(7) . . . . ?
C5 Ru1 C6 C7 117.1(6) . . . . ?
C4 Ru1 C6 C7 79.2(4) . . . . ?
C3 Ru1 C6 C7 37.5(4) . . . . ?
C1 Ru1 C6 C21 -71.1(7) . . . . ?
C2 Ru1 C6 C21 24.3(7) . . . . ?
C34 Ru1 C6 C21 125.8(7) . . . . ?
C5 Ru1 C6 C21 -123.4(9) . . . . ?
C4 Ru1 C6 C21 -161.3(8) . . . . ?
C7 Ru1 C6 C21 119.5(8) . . . . ?
C3 Ru1 C6 C21 157.0(8) . . . . ?
O3 C3 C7 C6 -178.2(7) . . . . ?
C4 C3 C7 C6 3.3(8) . . . . ?
Ru1 C3 C7 C6 61.7(5) . . . . ?
O3 C3 C7 C28 -12.2(12) . . . . ?
C4 C3 C7 C28 169.4(7) . . . . ?
Ru1 C3 C7 C28 -132.2(8) . . . . ?
O3 C3 C7 Ru1 120.0(7) . . . . ?
C4 C3 C7 Ru1 -58.4(5) . . . . ?
C5 C6 C7 C3 -1.1(8) . . . . ?
C21 C6 C7 C3 167.9(6) . . . . ?
Ru1 C6 C7 C3 -64.7(5) . . . . ?
C5 C6 C7 C28 -167.5(7) . . . . ?
C21 C6 C7 C28 1.6(11) . . . . ?
Ru1 C6 C7 C28 129.0(7) . . . . ?
C5 C6 C7 Ru1 63.6(5) . . . . ?
C21 C6 C7 Ru1 -127.4(7) . . . . ?
C1 Ru1 C7 C3 91.4(9) . . . . ?
C2 Ru1 C7 C3 -154.0(4) . . . . ?
C34 Ru1 C7 C3 -60.7(5) . . . . ?
C6 Ru1 C7 C3 115.5(6) . . . . ?
C5 Ru1 C7 C3 78.2(4) . . . . ?
C4 Ru1 C7 C3 35.3(4) . . . . ?
C1 Ru1 C7 C6 -24.1(10) . . . . ?
C2 Ru1 C7 C6 90.5(5) . . . . ?
C34 Ru1 C7 C6 -176.2(4) . . . . ?
C5 Ru1 C7 C6 -37.3(4) . . . . ?
C4 Ru1 C7 C6 -80.2(4) . . . . ?
C3 Ru1 C7 C6 -115.5(6) . . . . ?
C1 Ru1 C7 C28 -143.3(8) . . . . ?
C2 Ru1 C7 C28 -28.7(7) . . . . ?
C34 Ru1 C7 C28 64.6(7) . . . . ?
C6 Ru1 C7 C28 -119.2(8) . . . . ?
C5 Ru1 C7 C28 -156.5(8) . . . . ?
C4 Ru1 C7 C28 160.6(8) . . . . ?
C3 Ru1 C7 C28 125.3(9) . . . . ?
C3 C4 C8 C13 -147.3(8) . . . . ?
C5 C4 C8 C13 46.8(11) . . . . ?
Ru1 C4 C8 C13 -46.9(10) . . . . ?
C3 C4 C8 C9 38.2(11) . . . . ?
C5 C4 C8 C9 -127.8(8) . . . . ?
Ru1 C4 C8 C9 138.5(6) . . . . ?
C13 C8 C9 C10 -0.6(11) . . . . ?
C4 C8 C9 C10 174.1(7) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C9 C10 C11 C12 -0.3(12) . . . . ?
C10 C11 C12 C13 -1.2(12) . . . . ?
C9 C8 C13 C12 -0.9(11) . . . . ?
C4 C8 C13 C12 -175.5(7) . . . . ?
C11 C12 C13 C8 1.8(12) . . . . ?
C6 C5 C14 C19 66.7(11) . . . . ?
C4 C5 C14 C19 -126.3(8) . . . . ?
Ru1 C5 C14 C19 -29.7(11) . . . . ?
C6 C5 C14 C15 -111.7(8) . . . . ?
C4 C5 C14 C15 55.2(10) . . . . ?
Ru1 C5 C14 C15 151.9(6) . . . . ?
C19 C14 C15 C16 -0.7(11) . . . . ?
C5 C14 C15 C16 177.9(7) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C15 C16 C17 C18 0.9(11) . . . . ?
C15 C16 C17 O4 -177.3(7) . . . . ?
C20 O4 C17 C16 0.6(12) . . . . ?
C20 O4 C17 C18 -177.7(7) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
O4 C17 C18 C19 177.9(7) . . . . ?
C15 C14 C19 C18 1.1(11) . . . . ?
C5 C14 C19 C18 -177.3(7) . . . . ?
C17 C18 C19 C14 -0.6(12) . . . . ?
C5 C6 C21 C22 -76.0(10) . . . . ?
C7 C6 C21 C22 116.9(8) . . . . ?
Ru1 C6 C21 C22 21.5(11) . . . . ?
C5 C6 C21 C26 107.2(8) . . . . ?
C7 C6 C21 C26 -59.9(9) . . . . ?
Ru1 C6 C21 C26 -155.3(6) . . . . ?
C26 C21 C22 C23 -0.9(10) . . . . ?
C6 C21 C22 C23 -177.7(7) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C22 C23 C24 O5 179.3(7) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C27 O5 C24 C23 4.5(10) . . . . ?
C27 O5 C24 C25 -175.5(7) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
O5 C24 C25 C26 179.8(6) . . . . ?
C24 C25 C26 C21 0.6(11) . . . . ?
C22 C21 C26 C25 -0.1(10) . . . . ?
C6 C21 C26 C25 176.9(7) . . . . ?
C3 C7 C28 C29 145.5(8) . . . . ?
C6 C7 C28 C29 -50.9(11) . . . . ?
Ru1 C7 C28 C29 42.9(10) . . . . ?
C3 C7 C28 C33 -39.7(11) . . . . ?
C6 C7 C28 C33 123.9(8) . . . . ?
Ru1 C7 C28 C33 -142.3(6) . . . . ?
C33 C28 C29 C30 0.1(11) . . . . ?
C7 C28 C29 C30 175.0(7) . . . . ?
C28 C29 C30 C31 0.4(12) . . . . ?
C29 C30 C31 C32 -1.1(12) . . . . ?
C30 C31 C32 C33 1.3(12) . . . . ?
C31 C32 C33 C28 -0.7(12) . . . . ?
C29 C28 C33 C32 0.0(10) . . . . ?
C7 C28 C33 C32 -175.1(7) . . . . ?
C35 N1 C34 N2 -1.6(9) . . . . ?
C37 N1 C34 N2 -177.9(8) . . . . ?
C35 N1 C34 Ru1 -178.7(6) . . . . ?
C37 N1 C34 Ru1 5.1(13) . . . . ?
C36 N2 C34 N1 1.2(9) . . . . ?
C38 N2 C34 N1 -177.4(8) . . . . ?
C36 N2 C34 Ru1 178.3(6) . . . . ?
C38 N2 C34 Ru1 -0.3(12) . . . . ?
C1 Ru1 C34 N1 -39.3(8) . . . . ?
C2 Ru1 C34 N1 -130.2(8) . . . . ?
C6 Ru1 C34 N1 126.2(7) . . . . ?
C5 Ru1 C34 N1 63.3(9) . . . . ?
C4 Ru1 C34 N1 65.7(8) . . . . ?
C7 Ru1 C34 N1 130.2(7) . . . . ?
C3 Ru1 C34 N1 99.1(7) . . . . ?
C1 Ru1 C34 N2 144.2(7) . . . . ?
C2 Ru1 C34 N2 53.3(7) . . . . ?
C6 Ru1 C34 N2 -50.2(10) . . . . ?
C5 Ru1 C34 N2 -113.1(7) . . . . ?
C4 Ru1 C34 N2 -110.8(7) . . . . ?
C7 Ru1 C34 N2 -46.2(8) . . . . ?
C3 Ru1 C34 N2 -77.3(7) . . . . ?
C34 N1 C35 C36 1.5(11) . . . . ?
C37 N1 C35 C36 178.0(8) . . . . ?
N1 C35 C36 N2 -0.7(11) . . . . ?
C34 N2 C36 C35 -0.3(11) . . . . ?
C38 N2 C36 C35 178.4(8) . . . . ?
C34 N2 C38 C39 127.1(9) . . . . ?
C36 N2 C38 C39 -51.4(11) . . . . ?
N2 C38 C39 O6 -53.8(9) . . . . ?
C102 Ru2 C101 O101 88(20) . . . . ?
C134 Ru2 C101 O101 177(100) . . . . ?
C105 Ru2 C101 O101 -12(20) . . . . ?
C106 Ru2 C101 O101 -37(20) . . . . ?
C104 Ru2 C101 O101 -46(20) . . . . ?
C107 Ru2 C101 O101 -75(20) . . . . ?
C103 Ru2 C101 O101 -94(20) . . . . ?
C101 Ru2 C102 O102 -48(14) . . . . ?
C134 Ru2 C102 O102 -141(14) . . . . ?
C105 Ru2 C102 O102 78(14) . . . . ?
C106 Ru2 C102 O102 49(14) . . . . ?
C104 Ru2 C102 O102 116(14) . . . . ?
C107 Ru2 C102 O102 67(14) . . . . ?
C103 Ru2 C102 O102 133(13) . . . . ?
C102 Ru2 C103 O103 86.9(7) . . . . ?
C101 Ru2 C103 O103 -90.6(7) . . . . ?
C134 Ru2 C103 O103 0.7(6) . . . . ?
C105 Ru2 C103 O103 154.6(7) . . . . ?
C106 Ru2 C103 O103 -163.0(7) . . . . ?
C104 Ru2 C103 O103 115.0(8) . . . . ?
C107 Ru2 C103 O103 -124.3(8) . . . . ?
C102 Ru2 C103 C107 -148.8(5) . . . . ?
C101 Ru2 C103 C107 33.7(6) . . . . ?
C134 Ru2 C103 C107 125.0(4) . . . . ?
C105 Ru2 C103 C107 -81.1(4) . . . . ?
C106 Ru2 C103 C107 -38.7(4) . . . . ?
C104 Ru2 C103 C107 -120.7(6) . . . . ?
C102 Ru2 C103 C104 -28.1(6) . . . . ?
C101 Ru2 C103 C104 154.4(5) . . . . ?
C134 Ru2 C103 C104 -114.3(4) . . . . ?
C105 Ru2 C103 C104 39.6(4) . . . . ?
C106 Ru2 C103 C104 82.0(4) . . . . ?
C107 Ru2 C103 C104 120.7(6) . . . . ?
O103 C103 C104 C105 176.8(6) . . . . ?
C107 C103 C104 C105 -4.1(8) . . . . ?
Ru2 C103 C104 C105 -63.0(5) . . . . ?
O103 C103 C104 C108 8.2(12) . . . . ?
C107 C103 C104 C108 -172.7(7) . . . . ?
Ru2 C103 C104 C108 128.4(8) . . . . ?
O103 C103 C104 Ru2 -120.2(7) . . . . ?
C107 C103 C104 Ru2 58.9(5) . . . . ?
C102 Ru2 C104 C103 161.6(4) . . . . ?
C101 Ru2 C104 C103 -66.6(10) . . . . ?
C134 Ru2 C104 C103 68.4(4) . . . . ?
C105 Ru2 C104 C103 -114.6(6) . . . . ?
C106 Ru2 C104 C103 -77.6(4) . . . . ?
C107 Ru2 C104 C103 -35.0(4) . . . . ?
C102 Ru2 C104 C105 -83.8(5) . . . . ?
C101 Ru2 C104 C105 48.0(11) . . . . ?
C134 Ru2 C104 C105 -177.1(4) . . . . ?
C106 Ru2 C104 C105 36.9(4) . . . . ?
C107 Ru2 C104 C105 79.6(4) . . . . ?
C103 Ru2 C104 C105 114.6(6) . . . . ?
C102 Ru2 C104 C108 35.7(7) . . . . ?
C101 Ru2 C104 C108 167.5(9) . . . . ?
C134 Ru2 C104 C108 -57.6(7) . . . . ?
C105 Ru2 C104 C108 119.5(8) . . . . ?
C106 Ru2 C104 C108 156.4(7) . . . . ?
C107 Ru2 C104 C108 -160.9(7) . . . . ?
C103 Ru2 C104 C108 -125.9(8) . . . . ?
C103 C104 C105 C106 3.1(8) . . . . ?
C108 C104 C105 C106 172.0(7) . . . . ?
Ru2 C104 C105 C106 -63.1(5) . . . . ?
C103 C104 C105 C114 -165.7(7) . . . . ?
C108 C104 C105 C114 3.2(12) . . . . ?
Ru2 C104 C105 C114 128.1(7) . . . . ?
C103 C104 C105 Ru2 66.2(5) . . . . ?
C108 C104 C105 Ru2 -124.9(7) . . . . ?
C102 Ru2 C105 C106 -137.8(4) . . . . ?
C101 Ru2 C105 C106 -43.7(6) . . . . ?
C134 Ru2 C105 C106 121.9(5) . . . . ?
C104 Ru2 C105 C106 117.4(6) . . . . ?
C107 Ru2 C105 C106 38.1(4) . . . . ?
C103 Ru2 C105 C106 79.2(4) . . . . ?
C102 Ru2 C105 C104 104.8(4) . . . . ?
C101 Ru2 C105 C104 -161.1(5) . . . . ?
C134 Ru2 C105 C104 4.4(6) . . . . ?
C106 Ru2 C105 C104 -117.4(6) . . . . ?
C107 Ru2 C105 C104 -79.4(4) . . . . ?
C103 Ru2 C105 C104 -38.2(4) . . . . ?
C102 Ru2 C105 C114 -14.9(7) . . . . ?
C101 Ru2 C105 C114 79.2(7) . . . . ?
C134 Ru2 C105 C114 -115.3(7) . . . . ?
C106 Ru2 C105 C114 122.9(8) . . . . ?
C104 Ru2 C105 C114 -119.7(8) . . . . ?
C107 Ru2 C105 C114 160.9(7) . . . . ?
C103 Ru2 C105 C114 -157.9(7) . . . . ?
C104 C105 C106 C107 -0.9(8) . . . . ?
C114 C105 C106 C107 167.5(7) . . . . ?
Ru2 C105 C106 C107 -64.2(5) . . . . ?
C104 C105 C106 C121 -165.5(7) . . . . ?
C114 C105 C106 C121 2.9(12) . . . . ?
Ru2 C105 C106 C121 131.2(7) . . . . ?
C104 C105 C106 Ru2 63.3(5) . . . . ?
C114 C105 C106 Ru2 -128.3(7) . . . . ?
C102 Ru2 C106 C105 53.5(5) . . . . ?
C101 Ru2 C106 C105 146.0(5) . . . . ?
C134 Ru2 C106 C105 -108.3(5) . . . . ?
C104 Ru2 C106 C105 -37.9(4) . . . . ?
C107 Ru2 C106 C105 -116.7(6) . . . . ?
C103 Ru2 C106 C105 -79.6(4) . . . . ?
C102 Ru2 C106 C107 170.2(4) . . . . ?
C101 Ru2 C106 C107 -97.3(5) . . . . ?
C134 Ru2 C106 C107 8.4(7) . . . . ?
C105 Ru2 C106 C107 116.7(6) . . . . ?
C104 Ru2 C106 C107 78.8(4) . . . . ?
C103 Ru2 C106 C107 37.2(4) . . . . ?
C102 Ru2 C106 C121 -66.7(8) . . . . ?
C101 Ru2 C106 C121 25.8(8) . . . . ?
C134 Ru2 C106 C121 131.5(7) . . . . ?
C105 Ru2 C106 C121 -120.2(9) . . . . ?
C104 Ru2 C106 C121 -158.1(8) . . . . ?
C107 Ru2 C106 C121 123.1(9) . . . . ?
C103 Ru2 C106 C121 160.2(8) . . . . ?
O103 C103 C107 C106 -177.4(7) . . . . ?
C104 C103 C107 C106 3.5(8) . . . . ?
Ru2 C103 C107 C106 61.5(5) . . . . ?
O103 C103 C107 C128 -7.7(13) . . . . ?
C104 C103 C107 C128 173.3(7) . . . . ?
Ru2 C103 C107 C128 -128.7(8) . . . . ?
O103 C103 C107 Ru2 121.1(8) . . . . ?
C104 C103 C107 Ru2 -58.0(5) . . . . ?
C105 C106 C107 C103 -1.6(8) . . . . ?
C121 C106 C107 C103 162.9(7) . . . . ?
Ru2 C106 C107 C103 -64.4(5) . . . . ?
C105 C106 C107 C128 -171.5(7) . . . . ?
C121 C106 C107 C128 -7.1(12) . . . . ?
Ru2 C106 C107 C128 125.6(7) . . . . ?
C105 C106 C107 Ru2 62.9(5) . . . . ?
C121 C106 C107 Ru2 -132.7(7) . . . . ?
C102 Ru2 C107 C103 91.1(10) . . . . ?
C101 Ru2 C107 C103 -155.3(5) . . . . ?
C134 Ru2 C107 C103 -58.9(5) . . . . ?
C105 Ru2 C107 C103 78.6(4) . . . . ?
C106 Ru2 C107 C103 116.0(6) . . . . ?
C104 Ru2 C107 C103 35.5(4) . . . . ?
C102 Ru2 C107 C106 -25.0(11) . . . . ?
C101 Ru2 C107 C106 88.7(5) . . . . ?
C134 Ru2 C107 C106 -174.9(4) . . . . ?
C105 Ru2 C107 C106 -37.4(4) . . . . ?
C104 Ru2 C107 C106 -80.5(4) . . . . ?
C103 Ru2 C107 C106 -116.0(6) . . . . ?
C102 Ru2 C107 C128 -144.0(9) . . . . ?
C101 Ru2 C107 C128 -30.4(7) . . . . ?
C134 Ru2 C107 C128 66.0(7) . . . . ?
C105 Ru2 C107 C128 -156.5(7) . . . . ?
C106 Ru2 C107 C128 -119.1(8) . . . . ?
C104 Ru2 C107 C128 160.4(7) . . . . ?
C103 Ru2 C107 C128 124.9(8) . . . . ?
C103 C104 C108 C109 33.0(11) . . . . ?
C105 C104 C108 C109 -133.6(8) . . . . ?
Ru2 C104 C108 C109 134.4(6) . . . . ?
C103 C104 C108 C113 -149.6(7) . . . . ?
C105 C104 C108 C113 43.7(11) . . . . ?
Ru2 C104 C108 C113 -48.3(10) . . . . ?
C113 C108 C109 C110 0.5(10) . . . . ?
C104 C108 C109 C110 177.9(7) . . . . ?
C108 C109 C110 C111 -0.2(11) . . . . ?
C109 C110 C111 C112 -0.2(11) . . . . ?
C110 C111 C112 C113 0.3(12) . . . . ?
C111 C112 C113 C108 0.0(12) . . . . ?
C109 C108 C113 C112 -0.4(11) . . . . ?
C104 C108 C113 C112 -177.8(7) . . . . ?
C106 C105 C114 C115 81.9(10) . . . . ?
C104 C105 C114 C115 -111.3(9) . . . . ?
Ru2 C105 C114 C115 -15.7(11) . . . . ?
C106 C105 C114 C119 -99.8(9) . . . . ?
C104 C105 C114 C119 67.0(9) . . . . ?
Ru2 C105 C114 C119 162.6(5) . . . . ?
C119 C114 C115 C116 -3.4(11) . . . . ?
C105 C114 C115 C116 174.9(7) . . . . ?
C114 C115 C116 C117 1.4(13) . . . . ?
C115 C116 C117 O104 -177.6(8) . . . . ?
C115 C116 C117 C118 2.7(13) . . . . ?
C120 O104 C117 C116 12.6(13) . . . . ?
C120 O104 C117 C118 -167.7(8) . . . . ?
C116 C117 C118 C119 -4.8(12) . . . . ?
O104 C117 C118 C119 175.5(7) . . . . ?
C117 C118 C119 C114 2.7(11) . . . . ?
C115 C114 C119 C118 1.3(10) . . . . ?
C105 C114 C119 C118 -177.2(6) . . . . ?
C105 C106 C121 C122 -61.6(11) . . . . ?
C107 C106 C121 C122 136.4(8) . . . . ?
Ru2 C106 C121 C122 35.3(11) . . . . ?
C105 C106 C121 C126 110.0(9) . . . . ?
C107 C106 C121 C126 -51.9(10) . . . . ?
Ru2 C106 C121 C126 -153.0(6) . . . . ?
C126 C121 C122 C123 -1.1(13) . . . . ?
C106 C121 C122 C123 170.5(8) . . . . ?
C121 C122 C123 C124 -0.8(14) . . . . ?
C127 O105 C124 C125 -173.3(8) . . . . ?
C127 O105 C124 C123 6.0(13) . . . . ?
C122 C123 C124 C125 2.6(14) . . . . ?
C122 C123 C124 O105 -176.7(8) . . . . ?
O105 C124 C125 C126 176.8(8) . . . . ?
C123 C124 C125 C126 -2.6(13) . . . . ?
C122 C121 C126 C125 1.2(12) . . . . ?
C106 C121 C126 C125 -170.8(7) . . . . ?
C124 C125 C126 C121 0.6(12) . . . . ?
C103 C107 C128 C133 -33.4(11) . . . . ?
C106 C107 C128 C133 134.6(8) . . . . ?
Ru2 C107 C128 C133 -133.6(7) . . . . ?
C103 C107 C128 C129 149.1(8) . . . . ?
C106 C107 C128 C129 -42.9(11) . . . . ?
Ru2 C107 C128 C129 48.9(10) . . . . ?
C133 C128 C129 C130 -0.1(11) . . . . ?
C107 C128 C129 C130 177.4(7) . . . . ?
C128 C129 C130 C131 -0.3(12) . . . . ?
C129 C130 C131 C132 0.4(13) . . . . ?
C130 C131 C132 C133 -0.2(13) . . . . ?
C129 C128 C133 C132 0.4(12) . . . . ?
C107 C128 C133 C132 -177.2(7) . . . . ?
C131 C132 C133 C128 -0.2(12) . . . . ?
C135 N101 C134 N102 0.4(9) . . . . ?
C137 N101 C134 N102 -177.6(7) . . . . ?
C135 N101 C134 Ru2 -175.6(6) . . . . ?
C137 N101 C134 Ru2 6.3(12) . . . . ?
C136 N102 C134 N101 0.3(9) . . . . ?
C138 N102 C134 N101 -176.3(7) . . . . ?
C136 N102 C134 Ru2 176.5(6) . . . . ?
C138 N102 C134 Ru2 -0.1(12) . . . . ?
C102 Ru2 C134 N101 -42.5(7) . . . . ?
C101 Ru2 C134 N101 -130.4(7) . . . . ?
C105 Ru2 C134 N101 61.1(9) . . . . ?
C106 Ru2 C134 N101 122.5(7) . . . . ?
C104 Ru2 C134 N101 63.9(7) . . . . ?
C107 Ru2 C134 N101 127.9(7) . . . . ?
C103 Ru2 C134 N101 97.6(7) . . . . ?
C102 Ru2 C134 N102 142.2(7) . . . . ?
C101 Ru2 C134 N102 54.3(7) . . . . ?
C105 Ru2 C134 N102 -114.1(7) . . . . ?
C106 Ru2 C134 N102 -52.7(9) . . . . ?
C104 Ru2 C134 N102 -111.4(7) . . . . ?
C107 Ru2 C134 N102 -47.4(7) . . . . ?
C103 Ru2 C134 N102 -77.7(7) . . . . ?
C134 N101 C135 C136 -1.0(10) . . . . ?
C137 N101 C135 C136 177.2(8) . . . . ?
N101 C135 C136 N102 1.1(10) . . . . ?
C134 N102 C136 C135 -0.8(10) . . . . ?
C138 N102 C136 C135 175.8(8) . . . . ?
C134 N102 C138 C139 125.8(8) . . . . ?
C136 N102 C138 C139 -50.3(10) . . . . ?
N102 C138 C139 O106 -51.2(9) . . . . ?
F201 C201 S1 O203 49.2(9) . . . . ?
F202 C201 S1 O203 -72.4(8) . . . . ?
F203 C201 S1 O203 169.9(8) . . . . ?
F201 C201 S1 O202 -72.4(9) . . . . ?
F202 C201 S1 O202 166.0(7) . . . . ?
F203 C201 S1 O202 48.3(9) . . . . ?
F201 C201 S1 O201 168.0(8) . . . . ?
F202 C201 S1 O201 46.4(8) . . . . ?
F203 C201 S1 O201 -71.3(9) . . . . ?
F303 C301 S2 O303 60.6(11) . . . . ?
F302 C301 S2 O303 -62.7(10) . . . . ?
F301 C301 S2 O303 179.7(8) . . . . ?
F303 C301 S2 O301 179.9(9) . . . . ?
F302 C301 S2 O301 56.6(11) . . . . ?
F301 C301 S2 O301 -61.0(9) . . . . ?
F303 C301 S2 O302 -61.4(11) . . . . ?
F302 C301 S2 O302 175.3(9) . . . . ?
F301 C301 S2 O302 57.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O6 0.84 1.83 2.646(7) 163.7 .
O6 H6 O301 0.84 1.91 2.739(9) 167.7 1_655
O103 H103 O106 0.84 1.76 2.575(7) 163.6 .
O106 H106 O201 0.84 1.78 2.612(10) 168.3 3_666

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1421546'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H40 F3 N3 O7 Ru S'
_chemical_formula_weight         924.93

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.0040(4)
_cell_length_b                   35.1188(12)
_cell_length_c                   10.2256(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.344(2)
_cell_angle_gamma                90.00
_cell_volume                     4292.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.3125
_cell_measurement_theta_max      22.8595

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1255 (selected reflections only, before parameter refinement)
 R(int) =  0.0667 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76597
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.27
_reflns_number_total             10513
_reflns_number_gt                7324
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 isor .01 c10 c11 c12 o4 c20 c31 c32 o1
 isor .01 c39 > c45
 isor .01 n12 > c68
 dfix 1.34 c17 o4
 dfix 1.43 o4 c20
 dfix 1.34 c24 o5
 dfix 1.43 o5 c27
 dfix 1.38 n2 c37 n12 c65
 dfix 1.53 c37 c38 c38 c39 c39 c40
 dfix 1.53 c65 c66 c66 c67 c67 c68
 simu .01 n1 > c73
 dfix -2.2 n12 c66 c37 c39 c38 c40 c65 c67 c66 c68
 simu .01 c101 > o113
 same c101 f111 f112 f113
 isor .01 $f
 isor .01 o101 o102 o103 o111 o112 o113
 same s1 o111 o112 o113
;

_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)+(0.0592P)²+27.7988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10513
_refine_ls_number_parameters     644
_refine_ls_number_restraints     967
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2442
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67032(5) 0.105177(17) 0.39264(6) 0.05072(19) Uani 1 1 d . . .
C1 C 0.5268(8) 0.0864(3) 0.3488(10) 0.071(2) Uani 1 1 d . A .
O1 O 0.4374(7) 0.0757(2) 0.3267(9) 0.111(3) Uani 1 1 d U . .
O3 O 0.7946(5) 0.12892(18) 0.6812(5) 0.0631(14) Uani 1 1 d U . .
H3 H 0.8568 0.1187 0.6734 0.095 Uiso 1 1 calc R A .
C3 C 0.7508(6) 0.1414(2) 0.5638(7) 0.0491(15) Uani 1 1 d U A .
C4 C 0.6360(6) 0.1503(2) 0.5380(7) 0.0494(15) Uani 1 1 d U A .
C5 C 0.6192(6) 0.16559(19) 0.4059(7) 0.0466(14) Uani 1 1 d U A .
C6 C 0.7253(6) 0.16433(19) 0.3494(7) 0.0456(14) Uani 1 1 d U A .
C7 C 0.8076(6) 0.1474(2) 0.4485(7) 0.0459(14) Uani 1 1 d U A .
C8 C 0.5542(4) 0.15163(18) 0.6407(5) 0.0584(17) Uani 1 1 d GU . .
C9 C 0.5869(4) 0.17010(18) 0.7582(6) 0.075(2) Uani 1 1 d GU A .
H9 H 0.6601 0.1804 0.7732 0.090 Uiso 1 1 calc R . .
C10 C 0.5125(5) 0.1734(2) 0.8539(5) 0.092(3) Uani 1 1 d GU A .
H10 H 0.5348 0.1861 0.9343 0.111 Uiso 1 1 calc R . .
C11 C 0.4054(5) 0.1583(2) 0.8320(6) 0.096(3) Uani 1 1 d GU A .
H11 H 0.3545 0.1606 0.8974 0.115 Uiso 1 1 calc R . .
C12 C 0.3727(4) 0.1399(2) 0.7144(7) 0.091(3) Uani 1 1 d GU A .
H12 H 0.2995 0.1295 0.6995 0.110 Uiso 1 1 calc R . .
C13 C 0.4471(5) 0.13651(18) 0.6188(5) 0.074(2) Uani 1 1 d GU A .
H13 H 0.4248 0.1239 0.5384 0.089 Uiso 1 1 calc R . .
C14 C 0.5137(3) 0.18394(15) 0.3494(5) 0.0556(16) Uani 1 1 d GU . .
C15 C 0.4742(4) 0.21486(16) 0.4162(5) 0.076(2) Uani 1 1 d GU A .
H15 H 0.5136 0.2233 0.4958 0.092 Uiso 1 1 calc R . .
C16 C 0.3771(5) 0.23342(15) 0.3666(7) 0.089(3) Uani 1 1 d GU A .
H16 H 0.3501 0.2546 0.4123 0.107 Uiso 1 1 calc R . .
C17 C 0.3194(4) 0.22105(19) 0.2501(7) 0.089(2) Uani 1 1 d GDU A .
C18 C 0.3589(4) 0.1901(2) 0.1833(5) 0.079(2) Uani 1 1 d GU A .
H18 H 0.3195 0.1817 0.1037 0.095 Uiso 1 1 calc R . .
C19 C 0.4561(4) 0.17156(15) 0.2329(5) 0.066(2) Uani 1 1 d GU A .
H19 H 0.4831 0.1504 0.1872 0.079 Uiso 1 1 calc R . .
O4 O 0.2246(6) 0.2409(3) 0.2101(10) 0.116(3) Uani 1 1 d DU . .
C20 C 0.1542(15) 0.2243(5) 0.1111(16) 0.164(6) Uani 1 1 d DU A .
H20A H 0.0882 0.2405 0.0913 0.245 Uiso 1 1 calc R . .
H20B H 0.1307 0.1992 0.1397 0.245 Uiso 1 1 calc R . .
H20C H 0.1939 0.2216 0.0321 0.245 Uiso 1 1 calc R . .
C21 C 0.7556(4) 0.18165(12) 0.2242(4) 0.0466(14) Uani 1 1 d GU . .
C22 C 0.7058(4) 0.21547(12) 0.1786(5) 0.0523(16) Uani 1 1 d GU A .
H22 H 0.6502 0.2271 0.2254 0.063 Uiso 1 1 calc R . .
C23 C 0.7375(4) 0.23222(11) 0.0646(5) 0.0599(18) Uani 1 1 d GU A .
H23 H 0.7035 0.2553 0.0335 0.072 Uiso 1 1 calc R . .
C24 C 0.8189(4) 0.21514(14) -0.0038(4) 0.0590(17) Uani 1 1 d GDU A .
C25 C 0.8687(4) 0.18132(13) 0.0417(4) 0.0527(16) Uani 1 1 d GU A .
H25 H 0.9243 0.1696 -0.0050 0.063 Uiso 1 1 calc R . .
C26 C 0.8370(4) 0.16458(11) 0.1557(5) 0.0524(16) Uani 1 1 d GU A .
H26 H 0.8709 0.1415 0.1869 0.063 Uiso 1 1 calc R . .
O5 O 0.8438(6) 0.23383(18) -0.1144(6) 0.0776(17) Uani 1 1 d DU . .
C27 C 0.9267(9) 0.2184(3) -0.1891(10) 0.087(3) Uani 1 1 d DU A .
H27A H 0.9359 0.2349 -0.2646 0.130 Uiso 1 1 calc R . .
H27B H 0.9037 0.1929 -0.2202 0.130 Uiso 1 1 calc R . .
H27C H 0.9979 0.2166 -0.1341 0.130 Uiso 1 1 calc R . .
C28 C 0.9301(3) 0.14593(15) 0.4431(6) 0.0538(16) Uani 1 1 d GU . .
C29 C 0.9894(5) 0.11196(13) 0.4421(7) 0.081(2) Uani 1 1 d GU A .
H29 H 0.9514 0.0883 0.4466 0.097 Uiso 1 1 calc R . .
C30 C 1.1044(5) 0.11254(17) 0.4344(8) 0.097(3) Uani 1 1 d GU A .
H30 H 1.1450 0.0893 0.4337 0.116 Uiso 1 1 calc R . .
C31 C 1.1601(3) 0.1471(2) 0.4278(8) 0.093(3) Uani 1 1 d GU A .
H31 H 1.2387 0.1475 0.4226 0.112 Uiso 1 1 calc R . .
C32 C 1.1008(5) 0.18107(16) 0.4289(8) 0.094(3) Uani 1 1 d GU A .
H32 H 1.1388 0.2047 0.4244 0.113 Uiso 1 1 calc R . .
C33 C 0.9858(5) 0.18049(13) 0.4365(7) 0.075(2) Uani 1 1 d GU A .
H33 H 0.9452 0.2037 0.4373 0.090 Uiso 1 1 calc R . .
N1 N 0.7921(15) 0.0418(4) 0.2980(9) 0.074(2) Uani 0.567(7) 1 d PGU A 1
C34 C 0.7318(15) 0.0742(4) 0.2479(11) 0.067(2) Uani 0.567(7) 1 d PGU A 1
N2 N 0.7388(11) 0.0756(3) 0.1101(10) 0.071(2) Uani 0.567(7) 1 d PGDU A 1
C35 C 0.8034(12) 0.0439(4) 0.0751(9) 0.078(3) Uani 0.567(7) 1 d PGU A 1
H35 H 0.8214 0.0378 -0.0110 0.093 Uiso 0.567(7) 1 calc PR A 1
C36 C 0.8363(13) 0.0230(4) 0.1912(12) 0.076(3) Uani 0.567(7) 1 d PGU A 1
H36 H 0.8802 0.0005 0.1965 0.092 Uiso 0.567(7) 1 calc PR A 1
C37 C 0.6765(15) 0.0990(5) 0.0215(17) 0.084(3) Uani 0.567(7) 1 d PDU A 1
H37A H 0.7279 0.1126 -0.0328 0.101 Uiso 0.567(7) 1 calc PR A 1
H37B H 0.6374 0.1183 0.0709 0.101 Uiso 0.567(7) 1 calc PR A 1
C38 C 0.5898(17) 0.0771(6) -0.069(2) 0.110(4) Uani 0.567(7) 1 d PDU A 1
H38A H 0.5601 0.0942 -0.1412 0.132 Uiso 0.567(7) 1 calc PR A 1
H38B H 0.6277 0.0556 -0.1095 0.132 Uiso 0.567(7) 1 calc PR A 1
C39 C 0.4935(19) 0.0618(7) -0.001(2) 0.120(5) Uani 0.567(7) 1 d PDU A 1
H39A H 0.4500 0.0826 0.0351 0.144 Uiso 0.567(7) 1 calc PR A 1
H39B H 0.5194 0.0440 0.0702 0.144 Uiso 0.567(7) 1 calc PR A 1
C40 C 0.426(2) 0.0415(8) -0.112(3) 0.138(8) Uani 0.567(7) 1 d PDU A 1
H40A H 0.3582 0.0309 -0.0795 0.207 Uiso 0.567(7) 1 calc PR A 1
H40B H 0.4708 0.0209 -0.1446 0.207 Uiso 0.567(7) 1 calc PR A 1
H40C H 0.4052 0.0596 -0.1829 0.207 Uiso 0.567(7) 1 calc PR A 1
N3 N 0.7244(14) 0.0533(4) 0.4853(14) 0.086(3) Uani 0.567(7) 1 d PGU A 1
C41 C 0.7086(13) 0.0445(4) 0.6148(14) 0.102(3) Uani 0.567(7) 1 d PGU A 1
H41 H 0.6610 0.0599 0.6620 0.122 Uiso 0.567(7) 1 calc PR A 1
C42 C 0.7626(13) 0.0132(4) 0.6752(11) 0.109(3) Uani 0.567(7) 1 d PGU A 1
H42 H 0.7518 0.0072 0.7637 0.130 Uiso 0.567(7) 1 calc PR A 1
C43 C 0.8323(12) -0.0092(4) 0.6061(15) 0.110(4) Uani 0.567(7) 1 d PGU A 1
H43 H 0.8691 -0.0306 0.6474 0.132 Uiso 0.567(7) 1 calc PR A 1
C44 C 0.8481(12) -0.0004(4) 0.4766(14) 0.096(3) Uani 0.567(7) 1 d PGU A 1
H44 H 0.8957 -0.0158 0.4293 0.116 Uiso 0.567(7) 1 calc PR A 1
C45 C 0.7941(14) 0.0308(5) 0.4162(11) 0.086(3) Uani 0.567(7) 1 d PGU A 1
N11 N 0.7785(19) 0.0304(6) 0.3754(14) 0.087(3) Uani 0.433(7) 1 d PGU A 2
C61 C 0.739(2) 0.0557(5) 0.470(2) 0.088(3) Uani 0.433(7) 1 d PGU A 2
N12 N 0.7404(19) 0.0358(5) 0.5907(16) 0.101(3) Uani 0.433(7) 1 d PGDU A 2
C63 C 0.7800(18) -0.0017(5) 0.5714(17) 0.105(3) Uani 0.433(7) 1 d PGU A 2
H63 H 0.7891 -0.0211 0.6361 0.126 Uiso 0.433(7) 1 calc PR A 2
C64 C 0.8035(18) -0.0050(5) 0.4383(18) 0.094(3) Uani 0.433(7) 1 d PGU A 2
H64 H 0.8311 -0.0271 0.3984 0.112 Uiso 0.433(7) 1 calc PR A 2
C65 C 0.679(2) 0.0443(9) 0.694(3) 0.111(4) Uani 0.433(7) 1 d PDU A 2
H65A H 0.6726 0.0723 0.6982 0.134 Uiso 0.433(7) 1 calc PR A 2
H65B H 0.7230 0.0360 0.7754 0.134 Uiso 0.433(7) 1 calc PR A 2
C66 C 0.562(2) 0.0283(10) 0.697(3) 0.130(6) Uani 0.433(7) 1 d PDU A 2
H66A H 0.5630 0.0001 0.6919 0.157 Uiso 0.433(7) 1 calc PR A 2
H66B H 0.5113 0.0384 0.6238 0.157 Uiso 0.433(7) 1 calc PR A 2
C67 C 0.524(3) 0.0417(11) 0.833(3) 0.140(7) Uani 0.433(7) 1 d PDU A 2
H67A H 0.5669 0.0300 0.9101 0.168 Uiso 0.433(7) 1 calc PR A 2
H67B H 0.5201 0.0697 0.8426 0.168 Uiso 0.433(7) 1 calc PR A 2
C68 C 0.412(2) 0.0232(12) 0.797(4) 0.157(10) Uani 0.433(7) 1 d PDU A 2
H68A H 0.3711 0.0213 0.8752 0.236 Uiso 0.433(7) 1 calc PR A 2
H68B H 0.4233 -0.0023 0.7616 0.236 Uiso 0.433(7) 1 calc PR A 2
H68C H 0.3689 0.0387 0.7304 0.236 Uiso 0.433(7) 1 calc PR A 2
N13 N 0.7273(18) 0.0767(5) 0.2264(13) 0.066(3) Uani 0.433(7) 1 d PGU A 2
C69 C 0.7187(15) 0.0934(4) 0.1025(15) 0.073(3) Uani 0.433(7) 1 d PGU A 2
H69 H 0.6775 0.1163 0.0871 0.088 Uiso 0.433(7) 1 calc PR A 2
C70 C 0.7706(14) 0.0765(4) 0.0012(12) 0.077(3) Uani 0.433(7) 1 d PGU A 2
H70 H 0.7647 0.0878 -0.0834 0.093 Uiso 0.433(7) 1 calc PR A 2
C71 C 0.8309(15) 0.0430(5) 0.0238(14) 0.081(4) Uani 0.433(7) 1 d PGU A 2
H71 H 0.8664 0.0314 -0.0454 0.097 Uiso 0.433(7) 1 calc PR A 2
C72 C 0.8395(17) 0.0263(5) 0.1477(16) 0.077(3) Uani 0.433(7) 1 d PGU A 2
H72 H 0.8807 0.0034 0.1631 0.092 Uiso 0.433(7) 1 calc PR A 2
C73 C 0.7876(19) 0.0432(5) 0.2490(12) 0.071(3) Uani 0.433(7) 1 d PGU A 2
C101 C 0.1128(12) 0.0888(4) 0.9850(15) 0.117(3) Uani 1 1 d DU . .
F101 F 0.1877(12) 0.1165(5) 0.9911(14) 0.134(4) Uani 0.698(17) 1 d PDU B 1
F102 F 0.1609(15) 0.0591(4) 1.0363(13) 0.132(4) Uani 0.698(17) 1 d PDU B 1
F103 F 0.0282(12) 0.0985(4) 1.0620(15) 0.124(4) Uani 0.698(17) 1 d PDU B 1
F111 F 0.061(3) 0.1111(9) 1.063(4) 0.128(7) Uani 0.302(17) 1 d PDU B 2
F112 F 0.2168(17) 0.0927(11) 1.028(3) 0.132(6) Uani 0.302(17) 1 d PDU B 2
F113 F 0.093(3) 0.0506(6) 1.022(3) 0.123(7) Uani 0.302(17) 1 d PDU B 2
S1 S 0.0591(3) 0.08519(10) 0.8180(3) 0.1001(9) Uani 1 1 d DU B .
O101 O 0.1586(8) 0.0755(3) 0.7571(12) 0.092(3) Uani 0.790(10) 1 d PDU B 1
O102 O -0.0208(10) 0.0534(4) 0.8188(12) 0.122(4) Uani 0.790(10) 1 d PDU B 1
O103 O 0.0080(10) 0.1209(3) 0.7774(10) 0.102(3) Uani 0.790(10) 1 d PDU B 1
O111 O 0.126(3) 0.0650(12) 0.732(4) 0.097(8) Uani 0.210(10) 1 d PDU B 2
O112 O -0.0597(17) 0.0895(12) 0.777(4) 0.110(6) Uani 0.210(10) 1 d PDU B 2
O113 O 0.097(3) 0.1260(6) 0.828(4) 0.117(7) Uani 0.210(10) 1 d PDU B 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. 
;

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 C1 1.860(9) . ?
Ru1 C34 2.030(7) . ?
Ru1 C61 2.052(14) . ?
Ru1 N3 2.127(10) . ?
Ru1 N13 2.138(9) . ?
Ru1 C5 2.216(7) . ?
Ru1 C6 2.236(7) . ?
Ru1 C4 2.237(7) . ?
Ru1 C7 2.251(7) . ?
Ru1 C3 2.302(8) . ?
C1 O1 1.140(11) . ?
O3 C3 1.338(9) . ?
O3 H3 0.8400 . ?
C3 C4 1.414(10) . ?
C3 C7 1.432(10) . ?
C4 C5 1.450(10) . ?
C4 C8 1.503(8) . ?
C5 C6 1.447(9) . ?
C5 C14 1.489(8) . ?
C6 C7 1.473(10) . ?
C6 C21 1.492(8) . ?
C7 C28 1.477(8) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 O4 1.365(8) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O4 C20 1.386(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 O5 1.365(6) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O5 C27 1.418(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N1 C45 1.266(14) . ?
N1 C34 1.4200 . ?
N1 C36 1.4200 . ?
C34 N2 1.4200 . ?
N2 C37 1.390(15) . ?
N2 C35 1.4200 . ?
C35 C36 1.4200 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.535(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.504(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.506(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N3 C41 1.3900 . ?
N3 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
N11 C73 1.382(18) . ?
N11 C61 1.4200 . ?
N11 C64 1.4200 . ?
C61 N12 1.4200 . ?
N12 C65 1.376(17) . ?
N12 C63 1.4200 . ?
C63 C64 1.4200 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.511(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.572(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.505(19) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N13 C69 1.3900 . ?
N13 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C101 F102 1.282(15) . ?
C101 F112 1.29(2) . ?
C101 F111 1.31(2) . ?
C101 F101 1.323(17) . ?
C101 F103 1.384(18) . ?
C101 F113 1.42(2) . ?
C101 S1 1.773(16) . ?
S1 O111 1.431(18) . ?
S1 O101 1.439(9) . ?
S1 O103 1.441(8) . ?
S1 O112 1.455(19) . ?
S1 O102 1.472(11) . ?
S1 O113 1.504(19) . ?

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
C1 Ru1 C34 91.5(6) . . ?
C1 Ru1 C61 97.2(9) . . ?
C34 Ru1 C61 70.4(6) . . ?
C1 Ru1 N3 92.4(6) . . ?
C34 Ru1 N3 75.5(6) . . ?
C61 Ru1 N3 7.0(10) . . ?
C1 Ru1 N13 90.0(7) . . ?
C34 Ru1 N13 5.8(8) . . ?
C61 Ru1 N13 76.2(8) . . ?
N3 Ru1 N13 81.2(6) . . ?
C1 Ru1 C5 95.7(3) . . ?
C34 Ru1 C5 132.7(4) . . ?
C61 Ru1 C5 153.2(7) . . ?
N3 Ru1 C5 150.2(5) . . ?
N13 Ru1 C5 127.3(5) . . ?
C1 Ru1 C6 124.4(4) . . ?
C34 Ru1 C6 102.6(5) . . ?
C61 Ru1 C6 138.3(8) . . ?
N3 Ru1 C6 143.2(5) . . ?
N13 Ru1 C6 98.9(6) . . ?
C5 Ru1 C6 37.9(2) . . ?
C1 Ru1 C4 100.8(3) . . ?
C34 Ru1 C4 165.0(6) . . ?
C61 Ru1 C4 116.0(6) . . ?
N3 Ru1 C4 112.2(5) . . ?
N13 Ru1 C4 162.1(6) . . ?
C5 Ru1 C4 38.0(3) . . ?
C6 Ru1 C4 63.2(3) . . ?
C1 Ru1 C7 159.2(3) . . ?
C34 Ru1 C7 103.3(6) . . ?
C61 Ru1 C7 101.6(8) . . ?
N3 Ru1 C7 105.4(5) . . ?
N13 Ru1 C7 103.2(6) . . ?
C5 Ru1 C7 63.5(2) . . ?
C6 Ru1 C7 38.3(2) . . ?
C4 Ru1 C7 62.7(3) . . ?
C1 Ru1 C3 133.8(3) . . ?
C34 Ru1 C3 134.0(6) . . ?
C61 Ru1 C3 92.9(7) . . ?
N3 Ru1 C3 92.6(5) . . ?
N13 Ru1 C3 136.1(6) . . ?
C5 Ru1 C3 61.6(3) . . ?
C6 Ru1 C3 61.8(3) . . ?
C4 Ru1 C3 36.3(3) . . ?
C7 Ru1 C3 36.6(2) . . ?
O1 C1 Ru1 177.0(9) . . ?
C3 O3 H3 109.5 . . ?
O3 C3 C4 122.3(6) . . ?
O3 C3 C7 127.6(7) . . ?
C4 C3 C7 110.1(6) . . ?
O3 C3 Ru1 127.1(5) . . ?
C4 C3 Ru1 69.4(4) . . ?
C7 C3 Ru1 69.7(4) . . ?
C3 C4 C5 107.7(6) . . ?
C3 C4 C8 124.4(7) . . ?
C5 C4 C8 126.6(6) . . ?
C3 C4 Ru1 74.4(4) . . ?
C5 C4 Ru1 70.2(4) . . ?
C8 C4 Ru1 131.2(5) . . ?
C6 C5 C4 108.1(6) . . ?
C6 C5 C14 127.3(6) . . ?
C4 C5 C14 124.1(6) . . ?
C6 C5 Ru1 71.8(4) . . ?
C4 C5 Ru1 71.8(4) . . ?
C14 C5 Ru1 128.4(5) . . ?
C5 C6 C7 107.2(6) . . ?
C5 C6 C21 128.6(6) . . ?
C7 C6 C21 123.6(6) . . ?
C5 C6 Ru1 70.3(4) . . ?
C7 C6 Ru1 71.4(4) . . ?
C21 C6 Ru1 130.4(5) . . ?
C3 C7 C6 106.6(6) . . ?
C3 C7 C28 125.3(6) . . ?
C6 C7 C28 126.5(6) . . ?
C3 C7 Ru1 73.6(4) . . ?
C6 C7 Ru1 70.3(4) . . ?
C28 C7 Ru1 132.5(5) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C4 118.0(4) . . ?
C13 C8 C4 122.0(4) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C5 117.7(4) . . ?
C19 C14 C5 122.3(4) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O4 C17 C18 124.4(6) . . ?
O4 C17 C16 115.6(6) . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 O4 C20 116.0(11) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C6 120.3(4) . . ?
C26 C21 C6 119.7(4) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O5 C24 C23 115.4(4) . . ?
O5 C24 C25 124.6(4) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 O5 C27 118.7(6) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C7 122.9(4) . . ?
C33 C28 C7 117.1(4) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C45 N1 C34 123.5(11) . . ?
C45 N1 C36 128.1(11) . . ?
C34 N1 C36 108.0 . . ?
N1 C34 N2 108.0 . . ?
N1 C34 Ru1 112.0(7) . . ?
N2 C34 Ru1 140.0(7) . . ?
C37 N2 C34 126.0(11) . . ?
C37 N2 C35 124.9(11) . . ?
C34 N2 C35 108.0 . . ?
C36 C35 N2 108.0 . . ?
C36 C35 H35 126.0 . . ?
N2 C35 H35 126.0 . . ?
C35 C36 N1 108.0 . . ?
C35 C36 H36 126.0 . . ?
N1 C36 H36 126.0 . . ?
N2 C37 C38 113.0(15) . . ?
N2 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
N2 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 114.0(18) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 101.8(19) . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39B 111.4 . . ?
C40 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N3 C45 120.0 . . ?
C41 N3 Ru1 123.5(8) . . ?
C45 N3 Ru1 115.7(8) . . ?
C42 C41 N3 120.0 . . ?
C42 C41 H41 120.0 . . ?
N3 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N1 C45 C44 129.1(12) . . ?
N1 C45 N3 110.7(12) . . ?
C44 C45 N3 120.0 . . ?
C73 N11 C61 119.4(16) . . ?
C73 N11 C64 132.6(16) . . ?
C61 N11 C64 108.0 . . ?
N11 C61 N12 108.0 . . ?
N11 C61 Ru1 114.6(12) . . ?
N12 C61 Ru1 136.1(12) . . ?
C65 N12 C63 121(2) . . ?
C65 N12 C61 127(2) . . ?
C63 N12 C61 108.0 . . ?
N12 C63 C64 108.0 . . ?
N12 C63 H63 126.0 . . ?
C64 C63 H63 126.0 . . ?
C63 C64 N11 108.0 . . ?
C63 C64 H64 126.0 . . ?
N11 C64 H64 126.0 . . ?
N12 C65 C66 120(2) . . ?
N12 C65 H65A 107.2 . . ?
C66 C65 H65A 107.2 . . ?
N12 C65 H65B 107.2 . . ?
C66 C65 H65B 107.2 . . ?
H65A C65 H65B 106.9 . . ?
C65 C66 C67 105(2) . . ?
C65 C66 H66A 110.8 . . ?
C67 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
C67 C66 H66B 110.8 . . ?
H66A C66 H66B 108.8 . . ?
C68 C67 C66 89.0(13) . . ?
C68 C67 H67A 113.8 . . ?
C66 C67 H67A 113.8 . . ?
C68 C67 H67B 113.8 . . ?
C66 C67 H67B 113.8 . . ?
H67A C67 H67B 111.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 N13 C73 120.0 . . ?
C69 N13 Ru1 121.8(9) . . ?
C73 N13 Ru1 117.6(9) . . ?
N13 C69 C70 120.0 . . ?
N13 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
N11 C73 C72 129.7(14) . . ?
N11 C73 N13 110.2(14) . . ?
C72 C73 N13 120.0 . . ?
F102 C101 F112 63.9(16) . . ?
F102 C101 F111 117(2) . . ?
F112 C101 F111 103(2) . . ?
F102 C101 F101 107.5(14) . . ?
F112 C101 F101 43.6(16) . . ?
F111 C101 F101 83.9(17) . . ?
F102 C101 F103 107.2(14) . . ?
F112 C101 F103 121(2) . . ?
F111 C101 F103 25.0(17) . . ?
F101 C101 F103 108.9(13) . . ?
F102 C101 F113 37.2(12) . . ?
F112 C101 F113 100.9(19) . . ?
F111 C101 F113 107(2) . . ?
F101 C101 F113 144.5(18) . . ?
F103 C101 F113 86.0(15) . . ?
F102 C101 S1 116.5(12) . . ?
F112 C101 S1 126.2(18) . . ?
F111 C101 S1 118(2) . . ?
F101 C101 S1 106.4(12) . . ?
F103 C101 S1 110.2(11) . . ?
F113 C101 S1 97.7(16) . . ?
O111 S1 O101 23.2(17) . . ?
O111 S1 O103 120(2) . . ?
O101 S1 O103 115.5(7) . . ?
O111 S1 O112 118(2) . . ?
O101 S1 O112 137.0(17) . . ?
O103 S1 O112 56.5(16) . . ?
O111 S1 O102 91.7(18) . . ?
O101 S1 O102 112.9(7) . . ?
O103 S1 O102 113.7(7) . . ?
O112 S1 O102 57.3(16) . . ?
O111 S1 O113 109(2) . . ?
O101 S1 O113 89.9(17) . . ?
O103 S1 O113 46.1(15) . . ?
O112 S1 O113 101.6(19) . . ?
O102 S1 O113 156.2(16) . . ?
O111 S1 C101 117(2) . . ?
O101 S1 C101 101.1(7) . . ?
O103 S1 C101 108.8(7) . . ?
O112 S1 C101 121.8(17) . . ?
O102 S1 C101 103.1(7) . . ?
O113 S1 C101 77.7(18) . . ?

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
C34 Ru1 C1 O1 173(100) . . . . ?
C61 Ru1 C1 O1 103(20) . . . . ?
N3 Ru1 C1 O1 97(20) . . . . ?
N13 Ru1 C1 O1 179(100) . . . . ?
C5 Ru1 C1 O1 -54(20) . . . . ?
C6 Ru1 C1 O1 -81(21) . . . . ?
C4 Ru1 C1 O1 -16(21) . . . . ?
C7 Ru1 C1 O1 -51(21) . . . . ?
C3 Ru1 C1 O1 2(21) . . . . ?
C1 Ru1 C3 O3 86.0(8) . . . . ?
C34 Ru1 C3 O3 -82.1(8) . . . . ?
C61 Ru1 C3 O3 -16.8(9) . . . . ?
N3 Ru1 C3 O3 -9.8(7) . . . . ?
N13 Ru1 C3 O3 -89.8(9) . . . . ?
C5 Ru1 C3 O3 154.6(7) . . . . ?
C6 Ru1 C3 O3 -162.1(7) . . . . ?
C4 Ru1 C3 O3 115.5(8) . . . . ?
C7 Ru1 C3 O3 -122.4(8) . . . . ?
C1 Ru1 C3 C4 -29.6(7) . . . . ?
C34 Ru1 C3 C4 162.4(7) . . . . ?
C61 Ru1 C3 C4 -132.4(8) . . . . ?
N3 Ru1 C3 C4 -125.3(6) . . . . ?
N13 Ru1 C3 C4 154.7(8) . . . . ?
C5 Ru1 C3 C4 39.1(4) . . . . ?
C6 Ru1 C3 C4 82.4(5) . . . . ?
C7 Ru1 C3 C4 122.1(6) . . . . ?
C1 Ru1 C3 C7 -151.6(5) . . . . ?
C34 Ru1 C3 C7 40.3(7) . . . . ?
C61 Ru1 C3 C7 105.6(8) . . . . ?
N3 Ru1 C3 C7 112.6(6) . . . . ?
N13 Ru1 C3 C7 32.6(9) . . . . ?
C5 Ru1 C3 C7 -83.0(4) . . . . ?
C6 Ru1 C3 C7 -39.7(4) . . . . ?
C4 Ru1 C3 C7 -122.1(6) . . . . ?
O3 C3 C4 C5 175.6(7) . . . . ?
C7 C3 C4 C5 -4.9(8) . . . . ?
Ru1 C3 C4 C5 -62.7(5) . . . . ?
O3 C3 C4 C8 7.9(11) . . . . ?
C7 C3 C4 C8 -172.5(6) . . . . ?
Ru1 C3 C4 C8 129.6(7) . . . . ?
O3 C3 C4 Ru1 -121.7(7) . . . . ?
C7 C3 C4 Ru1 57.9(5) . . . . ?
C1 Ru1 C4 C3 158.7(5) . . . . ?
C34 Ru1 C4 C3 -57.0(19) . . . . ?
C61 Ru1 C4 C3 55.2(10) . . . . ?
N3 Ru1 C4 C3 61.7(7) . . . . ?
N13 Ru1 C4 C3 -75(2) . . . . ?
C5 Ru1 C4 C3 -115.9(6) . . . . ?
C6 Ru1 C4 C3 -78.0(4) . . . . ?
C7 Ru1 C4 C3 -34.7(4) . . . . ?
C1 Ru1 C4 C5 -85.4(5) . . . . ?
C34 Ru1 C4 C5 58.9(18) . . . . ?
C61 Ru1 C4 C5 171.1(9) . . . . ?
N3 Ru1 C4 C5 177.5(6) . . . . ?
N13 Ru1 C4 C5 41(2) . . . . ?
C6 Ru1 C4 C5 37.9(4) . . . . ?
C7 Ru1 C4 C5 81.2(4) . . . . ?
C3 Ru1 C4 C5 115.9(6) . . . . ?
C1 Ru1 C4 C8 36.5(8) . . . . ?
C34 Ru1 C4 C8 -179.2(16) . . . . ?
C61 Ru1 C4 C8 -67.1(11) . . . . ?
N3 Ru1 C4 C8 -60.6(9) . . . . ?
N13 Ru1 C4 C8 162.7(19) . . . . ?
C5 Ru1 C4 C8 121.9(8) . . . . ?
C6 Ru1 C4 C8 159.7(8) . . . . ?
C7 Ru1 C4 C8 -157.0(8) . . . . ?
C3 Ru1 C4 C8 -122.3(9) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C8 C4 C5 C6 169.7(6) . . . . ?
Ru1 C4 C5 C6 -63.0(5) . . . . ?
C3 C4 C5 C14 -170.1(6) . . . . ?
C8 C4 C5 C14 -2.7(11) . . . . ?
Ru1 C4 C5 C14 124.5(6) . . . . ?
C3 C4 C5 Ru1 65.4(5) . . . . ?
C8 C4 C5 Ru1 -127.2(7) . . . . ?
C1 Ru1 C5 C6 -142.9(5) . . . . ?
C34 Ru1 C5 C6 -45.5(9) . . . . ?
C61 Ru1 C5 C6 98.9(18) . . . . ?
N3 Ru1 C5 C6 112.3(11) . . . . ?
N13 Ru1 C5 C6 -48.5(9) . . . . ?
C4 Ru1 C5 C6 116.9(6) . . . . ?
C7 Ru1 C5 C6 38.2(4) . . . . ?
C3 Ru1 C5 C6 79.6(4) . . . . ?
C1 Ru1 C5 C4 100.3(5) . . . . ?
C34 Ru1 C5 C4 -162.4(8) . . . . ?
C61 Ru1 C5 C4 -18.0(18) . . . . ?
N3 Ru1 C5 C4 -4.6(12) . . . . ?
N13 Ru1 C5 C4 -165.3(8) . . . . ?
C6 Ru1 C5 C4 -116.9(6) . . . . ?
C7 Ru1 C5 C4 -78.7(4) . . . . ?
C3 Ru1 C5 C4 -37.3(4) . . . . ?
C1 Ru1 C5 C14 -19.2(7) . . . . ?
C34 Ru1 C5 C14 78.1(10) . . . . ?
C61 Ru1 C5 C14 -137.5(17) . . . . ?
N3 Ru1 C5 C14 -124.1(11) . . . . ?
N13 Ru1 C5 C14 75.2(10) . . . . ?
C6 Ru1 C5 C14 123.7(8) . . . . ?
C4 Ru1 C5 C14 -119.5(8) . . . . ?
C7 Ru1 C5 C14 161.8(7) . . . . ?
C3 Ru1 C5 C14 -156.7(7) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C14 C5 C6 C7 173.0(6) . . . . ?
Ru1 C5 C6 C7 -62.2(5) . . . . ?
C4 C5 C6 C21 -170.4(6) . . . . ?
C14 C5 C6 C21 1.7(12) . . . . ?
Ru1 C5 C6 C21 126.5(7) . . . . ?
C4 C5 C6 Ru1 63.0(5) . . . . ?
C14 C5 C6 Ru1 -124.8(7) . . . . ?
C1 Ru1 C6 C5 46.8(6) . . . . ?
C34 Ru1 C6 C5 147.5(6) . . . . ?
C61 Ru1 C6 C5 -137.9(9) . . . . ?
N3 Ru1 C6 C5 -129.9(8) . . . . ?
N13 Ru1 C6 C5 143.0(7) . . . . ?
C4 Ru1 C6 C5 -38.0(4) . . . . ?
C7 Ru1 C6 C5 -116.9(6) . . . . ?
C3 Ru1 C6 C5 -79.0(4) . . . . ?
C1 Ru1 C6 C7 163.7(5) . . . . ?
C34 Ru1 C6 C7 -95.6(6) . . . . ?
C61 Ru1 C6 C7 -21.0(10) . . . . ?
N3 Ru1 C6 C7 -13.0(9) . . . . ?
N13 Ru1 C6 C7 -100.1(7) . . . . ?
C5 Ru1 C6 C7 116.9(6) . . . . ?
C4 Ru1 C6 C7 79.0(4) . . . . ?
C3 Ru1 C6 C7 37.9(4) . . . . ?
C1 Ru1 C6 C21 -77.6(7) . . . . ?
C34 Ru1 C6 C21 23.1(7) . . . . ?
C61 Ru1 C6 C21 97.7(10) . . . . ?
N3 Ru1 C6 C21 105.7(9) . . . . ?
N13 Ru1 C6 C21 18.6(8) . . . . ?
C5 Ru1 C6 C21 -124.4(8) . . . . ?
C4 Ru1 C6 C21 -162.4(7) . . . . ?
C7 Ru1 C6 C21 118.7(7) . . . . ?
C3 Ru1 C6 C21 156.6(6) . . . . ?
O3 C3 C7 C6 -175.2(7) . . . . ?
C4 C3 C7 C6 5.3(8) . . . . ?
Ru1 C3 C7 C6 63.0(5) . . . . ?
O3 C3 C7 C28 -9.0(12) . . . . ?
C4 C3 C7 C28 171.5(6) . . . . ?
Ru1 C3 C7 C28 -130.9(7) . . . . ?
O3 C3 C7 Ru1 121.9(8) . . . . ?
C4 C3 C7 Ru1 -57.6(5) . . . . ?
C5 C6 C7 C3 -3.7(8) . . . . ?
C21 C6 C7 C3 168.1(6) . . . . ?
Ru1 C6 C7 C3 -65.2(5) . . . . ?
C5 C6 C7 C28 -169.7(6) . . . . ?
C21 C6 C7 C28 2.1(11) . . . . ?
Ru1 C6 C7 C28 128.8(7) . . . . ?
C5 C6 C7 Ru1 61.5(5) . . . . ?
C21 C6 C7 Ru1 -126.7(6) . . . . ?
C1 Ru1 C7 C3 74.4(11) . . . . ?
C34 Ru1 C7 C3 -151.4(5) . . . . ?
C61 Ru1 C7 C3 -79.1(7) . . . . ?
N3 Ru1 C7 C3 -73.1(6) . . . . ?
N13 Ru1 C7 C3 -157.4(6) . . . . ?
C5 Ru1 C7 C3 77.2(4) . . . . ?
C6 Ru1 C7 C3 115.0(6) . . . . ?
C4 Ru1 C7 C3 34.4(4) . . . . ?
C1 Ru1 C7 C6 -40.6(11) . . . . ?
C34 Ru1 C7 C6 93.6(5) . . . . ?
C61 Ru1 C7 C6 165.9(7) . . . . ?
N3 Ru1 C7 C6 172.0(5) . . . . ?
N13 Ru1 C7 C6 87.6(6) . . . . ?
C5 Ru1 C7 C6 -37.7(4) . . . . ?
C4 Ru1 C7 C6 -80.6(4) . . . . ?
C3 Ru1 C7 C6 -115.0(6) . . . . ?
C1 Ru1 C7 C28 -162.5(9) . . . . ?
C34 Ru1 C7 C28 -28.3(8) . . . . ?
C61 Ru1 C7 C28 44.0(9) . . . . ?
N3 Ru1 C7 C28 50.1(8) . . . . ?
N13 Ru1 C7 C28 -34.3(8) . . . . ?
C5 Ru1 C7 C28 -159.6(7) . . . . ?
C6 Ru1 C7 C28 -121.9(8) . . . . ?
C4 Ru1 C7 C28 157.5(7) . . . . ?
C3 Ru1 C7 C28 123.1(8) . . . . ?
C3 C4 C8 C9 45.1(9) . . . . ?
C5 C4 C8 C9 -120.2(7) . . . . ?
Ru1 C4 C8 C9 144.6(5) . . . . ?
C3 C4 C8 C13 -137.6(7) . . . . ?
C5 C4 C8 C13 57.0(9) . . . . ?
Ru1 C4 C8 C13 -38.2(9) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C4 C8 C9 C10 177.3(6) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C4 C8 C13 C12 -177.2(7) . . . . ?
C6 C5 C14 C15 -114.5(7) . . . . ?
C4 C5 C14 C15 56.5(8) . . . . ?
Ru1 C5 C14 C15 149.6(4) . . . . ?
C6 C5 C14 C19 64.5(8) . . . . ?
C4 C5 C14 C19 -124.6(6) . . . . ?
Ru1 C5 C14 C19 -31.5(8) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C5 C14 C15 C16 179.0(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 O4 179.5(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
O4 C17 C18 C19 -179.5(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C5 C14 C19 C18 -178.9(6) . . . . ?
C18 C17 O4 C20 12.7(14) . . . . ?
C16 C17 O4 C20 -166.8(10) . . . . ?
C5 C6 C21 C22 31.9(9) . . . . ?
C7 C6 C21 C22 -138.1(6) . . . . ?
Ru1 C6 C21 C22 128.3(4) . . . . ?
C5 C6 C21 C26 -150.6(6) . . . . ?
C7 C6 C21 C26 39.4(8) . . . . ?
Ru1 C6 C21 C26 -54.1(7) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C6 C21 C22 C23 177.5(5) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 O5 179.9(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
O5 C24 C25 C26 -179.9(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C6 C21 C26 C25 -177.6(5) . . . . ?
C23 C24 O5 C27 179.5(7) . . . . ?
C25 C24 O5 C27 -0.7(10) . . . . ?
C3 C7 C28 C29 77.3(8) . . . . ?
C6 C7 C28 C29 -119.2(7) . . . . ?
Ru1 C7 C28 C29 -23.0(9) . . . . ?
C3 C7 C28 C33 -103.8(7) . . . . ?
C6 C7 C28 C33 59.6(8) . . . . ?
Ru1 C7 C28 C33 155.9(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C7 C28 C29 C30 178.8(6) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C7 C28 C33 C32 -178.8(6) . . . . ?
C45 N1 C34 N2 -174.0(18) . . . . ?
C36 N1 C34 N2 0.0 . . . . ?
C45 N1 C34 Ru1 8.8(16) . . . . ?
C36 N1 C34 Ru1 -177.2(13) . . . . ?
C1 Ru1 C34 N1 -103.8(8) . . . . ?
C61 Ru1 C34 N1 -6.8(11) . . . . ?
N3 Ru1 C34 N1 -11.8(9) . . . . ?
N13 Ru1 C34 N1 -179(100) . . . . ?
C5 Ru1 C34 N1 157.0(7) . . . . ?
C6 Ru1 C34 N1 130.3(7) . . . . ?
C4 Ru1 C34 N1 111.2(17) . . . . ?
C7 Ru1 C34 N1 91.0(8) . . . . ?
C3 Ru1 C34 N1 67.6(10) . . . . ?
C1 Ru1 C34 N2 80.3(16) . . . . ?
C61 Ru1 C34 N2 177(2) . . . . ?
N3 Ru1 C34 N2 172.3(17) . . . . ?
N13 Ru1 C34 N2 5(10) . . . . ?
C5 Ru1 C34 N2 -19(2) . . . . ?
C6 Ru1 C34 N2 -45.6(16) . . . . ?
C4 Ru1 C34 N2 -65(3) . . . . ?
C7 Ru1 C34 N2 -84.9(15) . . . . ?
C3 Ru1 C34 N2 -108.3(14) . . . . ?
N1 C34 N2 C37 168.7(15) . . . . ?
Ru1 C34 N2 C37 -15(2) . . . . ?
N1 C34 N2 C35 0.0 . . . . ?
Ru1 C34 N2 C35 176.0(19) . . . . ?
C37 N2 C35 C36 -168.8(15) . . . . ?
C34 N2 C35 C36 0.0 . . . . ?
N2 C35 C36 N1 0.0 . . . . ?
C45 N1 C36 C35 173.6(19) . . . . ?
C34 N1 C36 C35 0.0 . . . . ?
C34 N2 C37 C38 -110.0(16) . . . . ?
C35 N2 C37 C38 57(2) . . . . ?
N2 C37 C38 C39 70(2) . . . . ?
C37 C38 C39 C40 -178.7(19) . . . . ?
C1 Ru1 N3 C41 -84.7(9) . . . . ?
C34 Ru1 N3 C41 -175.6(11) . . . . ?
C61 Ru1 N3 C41 142(9) . . . . ?
N13 Ru1 N3 C41 -174.3(11) . . . . ?
C5 Ru1 N3 C41 21.0(16) . . . . ?
C6 Ru1 N3 C41 92.6(11) . . . . ?
C4 Ru1 N3 C41 18.0(10) . . . . ?
C7 Ru1 N3 C41 84.3(9) . . . . ?
C3 Ru1 N3 C41 49.4(9) . . . . ?
C1 Ru1 N3 C45 105.9(8) . . . . ?
C34 Ru1 N3 C45 14.9(9) . . . . ?
C61 Ru1 N3 C45 -27(8) . . . . ?
N13 Ru1 N3 C45 16.2(9) . . . . ?
C5 Ru1 N3 C45 -148.4(8) . . . . ?
C6 Ru1 N3 C45 -76.9(11) . . . . ?
C4 Ru1 N3 C45 -151.5(7) . . . . ?
C7 Ru1 N3 C45 -85.2(8) . . . . ?
C3 Ru1 N3 C45 -120.0(8) . . . . ?
C45 N3 C41 C42 0.0 . . . . ?
Ru1 N3 C41 C42 -169.0(12) . . . . ?
N3 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C34 N1 C45 C44 179.0(10) . . . . ?
C36 N1 C45 C44 6(3) . . . . ?
C34 N1 C45 N3 3.9(17) . . . . ?
C36 N1 C45 N3 -168.8(13) . . . . ?
C43 C44 C45 N1 -174.8(19) . . . . ?
C43 C44 C45 N3 0.0 . . . . ?
C41 N3 C45 N1 175.7(16) . . . . ?
Ru1 N3 C45 N1 -14.5(13) . . . . ?
C41 N3 C45 C44 0.0 . . . . ?
Ru1 N3 C45 C44 169.8(11) . . . . ?
C73 N11 C61 N12 -179(2) . . . . ?
C64 N11 C61 N12 0.0 . . . . ?
C73 N11 C61 Ru1 12(2) . . . . ?
C64 N11 C61 Ru1 -169(2) . . . . ?
C1 Ru1 C61 N11 84.9(13) . . . . ?
C34 Ru1 C61 N11 -4.2(12) . . . . ?
N3 Ru1 C61 N11 132(10) . . . . ?
N13 Ru1 C61 N11 -3.4(13) . . . . ?
C5 Ru1 C61 N11 -157.1(11) . . . . ?
C6 Ru1 C61 N11 -91.2(14) . . . . ?
C4 Ru1 C61 N11 -169.4(10) . . . . ?
C7 Ru1 C61 N11 -104.3(12) . . . . ?
C3 Ru1 C61 N11 -140.3(12) . . . . ?
C1 Ru1 C61 N12 -79.8(19) . . . . ?
C34 Ru1 C61 N12 -169(2) . . . . ?
N3 Ru1 C61 N12 -33(8) . . . . ?
N13 Ru1 C61 N12 -168(2) . . . . ?
C5 Ru1 C61 N12 38(3) . . . . ?
C6 Ru1 C61 N12 104.1(19) . . . . ?
C4 Ru1 C61 N12 26(2) . . . . ?
C7 Ru1 C61 N12 91.0(19) . . . . ?
C3 Ru1 C61 N12 55.0(19) . . . . ?
N11 C61 N12 C65 -158(3) . . . . ?
Ru1 C61 N12 C65 8(3) . . . . ?
N11 C61 N12 C63 0.0 . . . . ?
Ru1 C61 N12 C63 165(3) . . . . ?
C65 N12 C63 C64 159(2) . . . . ?
C61 N12 C63 C64 0.0 . . . . ?
N12 C63 C64 N11 0.0 . . . . ?
C73 N11 C64 C63 178(3) . . . . ?
C61 N11 C64 C63 0.0 . . . . ?
C63 N12 C65 C66 -68(4) . . . . ?
C61 N12 C65 C66 87(3) . . . . ?
N12 C65 C66 C67 176(3) . . . . ?
C65 C66 C67 C68 177(3) . . . . ?
C1 Ru1 N13 C69 86.0(11) . . . . ?
C34 Ru1 N13 C69 -169(12) . . . . ?
C61 Ru1 N13 C69 -176.6(14) . . . . ?
N3 Ru1 N13 C69 178.4(13) . . . . ?
C5 Ru1 N13 C69 -11.1(15) . . . . ?
C6 Ru1 N13 C69 -38.9(11) . . . . ?
C4 Ru1 N13 C69 -42(3) . . . . ?
C7 Ru1 N13 C69 -77.7(11) . . . . ?
C3 Ru1 N13 C69 -97.0(12) . . . . ?
C1 Ru1 N13 C73 -102.8(10) . . . . ?
C34 Ru1 N13 C73 2(10) . . . . ?
C61 Ru1 N13 C73 -5.5(12) . . . . ?
N3 Ru1 N13 C73 -10.4(10) . . . . ?
C5 Ru1 N13 C73 160.0(8) . . . . ?
C6 Ru1 N13 C73 132.3(9) . . . . ?
C4 Ru1 N13 C73 129.6(17) . . . . ?
C7 Ru1 N13 C73 93.4(10) . . . . ?
C3 Ru1 N13 C73 74.1(12) . . . . ?
C73 N13 C69 C70 0.0 . . . . ?
Ru1 N13 C69 C70 170.9(15) . . . . ?
N13 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C61 N11 C73 C72 168.5(15) . . . . ?
C64 N11 C73 C72 -10(3) . . . . ?
C61 N11 C73 N13 -16(2) . . . . ?
C64 N11 C73 N13 165.4(19) . . . . ?
C71 C72 C73 N11 175(2) . . . . ?
C71 C72 C73 N13 0.0 . . . . ?
C69 N13 C73 N11 -175.8(19) . . . . ?
Ru1 N13 C73 N11 12.9(16) . . . . ?
C69 N13 C73 C72 0.0 . . . . ?
Ru1 N13 C73 C72 -171.3(14) . . . . ?
F102 C101 S1 O111 -40(3) . . . . ?
F112 C101 S1 O111 36(3) . . . . ?
F111 C101 S1 O111 172(3) . . . . ?
F101 C101 S1 O111 80(2) . . . . ?
F103 C101 S1 O111 -162(2) . . . . ?
F113 C101 S1 O111 -74(3) . . . . ?
F102 C101 S1 O101 -58.2(16) . . . . ?
F112 C101 S1 O101 18(3) . . . . ?
F111 C101 S1 O101 153(2) . . . . ?
F101 C101 S1 O101 61.6(12) . . . . ?
F103 C101 S1 O101 179.5(11) . . . . ?
F113 C101 S1 O101 -92.0(16) . . . . ?
F102 C101 S1 O103 179.8(14) . . . . ?
F112 C101 S1 O103 -104(3) . . . . ?
F111 C101 S1 O103 31(2) . . . . ?
F101 C101 S1 O103 -60.4(12) . . . . ?
F103 C101 S1 O103 57.5(13) . . . . ?
F113 C101 S1 O103 146.0(16) . . . . ?
F102 C101 S1 O112 118(2) . . . . ?
F112 C101 S1 O112 -166(3) . . . . ?
F111 C101 S1 O112 -30(3) . . . . ?
F101 C101 S1 O112 -122(2) . . . . ?
F103 C101 S1 O112 -4(2) . . . . ?
F113 C101 S1 O112 84(3) . . . . ?
F102 C101 S1 O102 58.8(15) . . . . ?
F112 C101 S1 O102 135(3) . . . . ?
F111 C101 S1 O102 -90(2) . . . . ?
F101 C101 S1 O102 178.6(11) . . . . ?
F103 C101 S1 O102 -63.5(12) . . . . ?
F113 C101 S1 O102 25.0(17) . . . . ?
F102 C101 S1 O113 -146(2) . . . . ?
F112 C101 S1 O113 -70(3) . . . . ?
F111 C101 S1 O113 66(3) . . . . ?
F101 C101 S1 O113 -25.8(19) . . . . ?
F103 C101 S1 O113 92.1(19) . . . . ?
F113 C101 S1 O113 -179(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O112 0.84 1.73 2.37(3) 131.8 1_655
O3 H3 O103 0.84 2.02 2.672(13) 134.2 1_655

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.106

